ID,Mol_common_name,Isotopic_labeling,Assembly_ID,Assembly_label,Entity_ID,Entity_label,Product_ID,Type,Concentration_val,Concentration_val_min,Concentration_val_max,Concentration_val_units,Concentration_val_err,Vendor,Vendor_product_name,Vendor_product_code,Sf_ID,Entry_ID,Sample_ID
1,"1,3-diaminopropane",natural abundance,,,1,1_3_diaminopropane,,Solute,100,,,mM,,sigma,"1,3-diaminopropane",,8,bmse000001,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,8,bmse000001,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,8,bmse000001,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,8,bmse000001,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,8,bmse000001,1
1,"1,3-diaminopropane",natural abundance,,,1,1_3_diaminopropane,,Solute,0.5,,,mM,,sigma,"1,3-diaminopropane",,9,bmse000001,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,9,bmse000001,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,9,bmse000001,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,9,bmse000001,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,9,bmse000001,2
1,"1,3-diaminopropane",natural abundance,,,1,1_3_diaminopropane,,Solute,2.0,,,mM,,sigma,"1,3-diaminopropane",,10,bmse000001,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,10,bmse000001,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,10,bmse000001,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,10,bmse000001,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,10,bmse000001,3
1,"2,3-Diphospho-D-glyceric acid",natural abundance,,,1,2_3_diphospho_D_glyceric_acid,,Solute,100,,,mM,,sigma/aldrich,"2,3-Diphospho-D-glyceric acid(penta)cyclohexyl-ammonium salt",,31,bmse000002,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,31,bmse000002,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,31,bmse000002,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,31,bmse000002,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,31,bmse000002,1
1,"2,3-Diphospho-D-glyceric acid",natural abundance,,,1,2_3_diphospho_D_glyceric_acid,,Solute,0.5,,,mM,,sigma/aldrich,"2,3-Diphospho-D-glyceric acid(penta)cyclohexyl-ammonium salt",,32,bmse000002,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,32,bmse000002,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,32,bmse000002,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,32,bmse000002,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,32,bmse000002,2
1,"2,3-Diphospho-D-glyceric acid",natural abundance,,,1,2_3_diphospho_D_glyceric_acid,,Solute,2.0,,,mM,,sigma/aldrich,"2,3-Diphospho-D-glyceric acid(penta)cyclohexyl-ammonium salt",,33,bmse000002,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,33,bmse000002,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,33,bmse000002,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,33,bmse000002,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,33,bmse000002,3
1,Deoxyguanosine,natural abundance,,,1,2_deoxyguanosine,,Solute,Saturated,,,1,,Sigma,2'_Deoxyguanosine,d7145,56,bmse000003,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,56,bmse000003,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,56,bmse000003,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,56,bmse000003,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,56,bmse000003,1
1,ADP,natural abundance,,,1,ADP,,Solute,100,,,mM,,sigma,Adenosine 5?-diphosphate sodium salt,,77,bmse000004,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,77,bmse000004,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,77,bmse000004,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,77,bmse000004,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,77,bmse000004,1
1,ADP,natural abundance,,,1,ADP,,Solute,0.5,,,mM,,sigma,Adenosine 5'-diphosphate sodium salt,,78,bmse000004,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,78,bmse000004,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,78,bmse000004,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,78,bmse000004,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,78,bmse000004,2
1,ADP,natural abundance,,,1,ADP,,Solute,2.0,,,mM,,sigma,Adenosine 5'-diphosphate sodium salt,,79,bmse000004,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,79,bmse000004,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,79,bmse000004,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,79,bmse000004,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,79,bmse000004,3
1,AMP,natural abundance,,,1,AMP,,Solute,100,,,mM,,sigma/aldrich,Adenosine 5'-monophosphate disodium salt,,105,bmse000005,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,105,bmse000005,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,105,bmse000005,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,105,bmse000005,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,105,bmse000005,1
1,AMP,natural abundance,,,1,AMP,,Solute,0.5,,,mM,,sigma/aldrich,Adenosine 5'-monophosphate disodium salt,,106,bmse000005,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,106,bmse000005,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,106,bmse000005,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,106,bmse000005,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,106,bmse000005,2
1,AMP,natural abundance,,,1,AMP,,Solute,2.0,,,mM,,sigma/aldrich,Adenosine 5'-monophosphate disodium salt,,107,bmse000005,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,107,bmse000005,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,107,bmse000005,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,107,bmse000005,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,107,bmse000005,3
1,ATP,natural abundance,,,1,ATP,,Solute,100,,,mM,,sigma,Adenosine 5?-triphosphate magnesium salt,,130,bmse000006,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,130,bmse000006,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,130,bmse000006,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,130,bmse000006,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,130,bmse000006,1
1,ATP,natural abundance,,,1,ATP,,Solute,0.5,,,mM,,sigma,Adenosine 5'-triphosphate magnesium salt,,131,bmse000006,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,131,bmse000006,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,131,bmse000006,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,131,bmse000006,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,131,bmse000006,2
1,ATP,natural abundance,,,1,ATP,,Solute,2.0,,,mM,,sigma,Adenosine 5'-triphosphate magnesium salt,,132,bmse000006,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,132,bmse000006,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,132,bmse000006,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,132,bmse000006,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,132,bmse000006,3
1,3-Phospho-D-glycerate,natural abundance,,,1,D_3_phosphoglyceric_acid,,Solute,100,,,mM,,Sigma,d-(-)-3-phosphoglyceric acid,p8877,156,bmse000007,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,156,bmse000007,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,156,bmse000007,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,156,bmse000007,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,156,bmse000007,1
1,D-allose,natural abundance,,,1,D_allose,,Solute,100,,,mM,,sigma,D-allose,,178,bmse000008,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,178,bmse000008,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,178,bmse000008,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,178,bmse000008,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,178,bmse000008,1
1,D-allose,natural abundance,,,1,D_allose,,Solute,0.5,,,mM,,sigma,D-allose,,179,bmse000008,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,179,bmse000008,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,179,bmse000008,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,179,bmse000008,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,179,bmse000008,2
1,D-allose,natural abundance,,,1,D_allose,,Solute,2.0,,,mM,,sigma,D-allose,,180,bmse000008,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,180,bmse000008,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,180,bmse000008,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,180,bmse000008,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,180,bmse000008,3
1,D-fructose,natural abundance,,,1,D_fructose,,Solute,100,,,mM,,sigma/aldrich,D-fructose,,200,bmse000010,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,200,bmse000010,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,200,bmse000010,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,200,bmse000010,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,200,bmse000010,1
1,D-fructose,natural abundance,,,1,D_fructose,,Solute,0.5,,,mM,,sigma/aldrich,D-fructose,,201,bmse000010,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,201,bmse000010,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,201,bmse000010,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,201,bmse000010,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,201,bmse000010,2
1,D-fructose,natural abundance,,,1,D_fructose,,Solute,2.0,,,mM,,sigma/aldrich,D-fructose,,202,bmse000010,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,202,bmse000010,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,202,bmse000010,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,202,bmse000010,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,202,bmse000010,3
1,"beta-D-Fructose 1,6-bisphosphate",natural abundance,,,1,D_fructose_1_6_bisphosphate,,Solute,100,,,mM,,Sigma,"d-fructose-1,6-bisphosphate sodium salt",f4757,224,bmse000011,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,224,bmse000011,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,224,bmse000011,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,224,bmse000011,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,224,bmse000011,1
1,D-Fructose 6-phosphate,natural abundance,,,1,D_fructose_6_phosphate,,Solute,100,,,mM,,D-Fructose 6-phosphate disodium salt hydrate,,,245,bmse000012,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,245,bmse000012,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,245,bmse000012,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,245,bmse000012,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,245,bmse000012,1
1,D-Fructose 6-phosphate,natural abundance,,,1,D_fructose_6_phosphate,,Solute,0.5,,,mM,,Sigma,d-fructose-6-phosphate,f3627,246,bmse000012,2
2,D2O,,,,1,,,Solvent,100,,,%,,,,,246,bmse000012,2
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,246,bmse000012,2
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,246,bmse000012,2
5,DSS,,,,1,,,Reference,2.5,,,uM,,,,,246,bmse000012,2
1,D-Fructose 6-phosphate,natural abundance,,,1,D_fructose_6_phosphate,,Solute,2.0,,,mM,,Sigma,d-fructose-6-phosphate,f3627,247,bmse000012,3
2,D2O,,,,1,,,Solvent,100,,,%,,,,,247,bmse000012,3
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,247,bmse000012,3
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,247,bmse000012,3
5,DSS,,,,1,,,Reference,10,,,uM,,,,,247,bmse000012,3
1,D-galactose,natural abundance,,,1,D_galactose,,Solute,100,,,mM,,sigma/aldrich,D-galactose,,272,bmse000013,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,272,bmse000013,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,272,bmse000013,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,272,bmse000013,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,272,bmse000013,1
1,D-galactose,natural abundance,,,1,D_galactose,,Solute,0.5,,,mM,,sigma/aldrich,D-galactose,,273,bmse000013,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,273,bmse000013,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,273,bmse000013,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,273,bmse000013,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,273,bmse000013,2
1,D-galactose,natural abundance,,,1,D_galactose,,Solute,2.0,,,mM,,sigma/aldrich,D-galactose,,274,bmse000013,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,274,bmse000013,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,274,bmse000013,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,274,bmse000013,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,274,bmse000013,3
1,D-Glucose,natural abundance,,,1,D_glucose,,Solute,100,,,mM,,sigma,D-Glucose,,295,bmse000015,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,295,bmse000015,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,295,bmse000015,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,295,bmse000015,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,295,bmse000015,1
1,D-Glucose,natural abundance,,,1,D_glucose,,Solute,0.5,,,mM,,sigma,D-Glucose,,296,bmse000015,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,296,bmse000015,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,296,bmse000015,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,296,bmse000015,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,296,bmse000015,2
1,D-Glucose,natural abundance,,,1,D_glucose,,Solute,2.0,,,mM,,sigma,D-Glucose,,297,bmse000015,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,297,bmse000015,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,297,bmse000015,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,297,bmse000015,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,297,bmse000015,3
1,beta-D-Glucose 6-phosphate,natural abundance,,,1,D_glucose_6_phosphate,,Solute,100,,,mM,,Fluka,D-Glucose 6-phosphate sodium salt,49282,320,bmse000016,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,320,bmse000016,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,320,bmse000016,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,320,bmse000016,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,320,bmse000016,1
1,Maltose,natural abundance,,,1,D_maltose,,Solute,100,,,mM,,sigma,D-(+)-Maltose monohydrate,,342,bmse000017,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,342,bmse000017,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,342,bmse000017,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,342,bmse000017,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,342,bmse000017,1
1,Maltose,natural abundance,,,1,D_maltose,,Solute,0.5,,,mM,,sigma,D-(+)-Maltose monohydrate,,343,bmse000017,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,343,bmse000017,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,343,bmse000017,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,343,bmse000017,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,343,bmse000017,2
1,Maltose,natural abundance,,,1,D_maltose,,Solute,2.0,,,mM,,sigma,D-(+)-Maltose monohydrate,,344,bmse000017,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,344,bmse000017,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,344,bmse000017,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,344,bmse000017,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,344,bmse000017,3
1,D-mannose,natural abundance,,,1,D_mannose,,Solute,100,,,mM,,sigma,D-mannose,,366,bmse000018,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,366,bmse000018,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,366,bmse000018,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,366,bmse000018,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,366,bmse000018,1
1,D-mannose,natural abundance,,,1,D_mannose,,Solute,0.5,,,mM,,sigma,D-mannose,,367,bmse000018,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,367,bmse000018,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,367,bmse000018,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,367,bmse000018,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,367,bmse000018,2
1,D-mannose,natural abundance,,,1,D_mannose,,Solute,2.0,,,mM,,sigma,D-mannose,,368,bmse000018,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,368,bmse000018,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,368,bmse000018,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,368,bmse000018,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,368,bmse000018,3
1,D-Ornithine,natural abundance,,,1,D_ornithine,,Solute,100,,,mM,,Sigma,D-Ornithine monohydrochloride,o5250,389,bmse000019,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,389,bmse000019,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,389,bmse000019,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,389,bmse000019,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,389,bmse000019,1
1,D-Ornithine,natural abundance,,,1,D_ornithine,,Solute,0.5,,,mM,,Sigma,D-Ornithine monohydrochloride,o5250,390,bmse000019,2
2,D2O,,,,1,,,Solvent,100,,,%,,,,,390,bmse000019,2
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,390,bmse000019,2
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,390,bmse000019,2
5,DSS,,,,1,,,Reference,2.5,,,uM,,,,,390,bmse000019,2
1,D-Ornithine,natural abundance,,,1,D_ornithine,,Solute,2.0,,,mM,,Sigma,D-Ornithine monohydrochloride,o5250,391,bmse000019,3
2,D2O,,,,1,,,Solvent,100,,,%,,,,,391,bmse000019,3
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,391,bmse000019,3
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,391,bmse000019,3
5,DSS,,,,1,,,Reference,10,,,uM,,,,,391,bmse000019,3
1,D-psicose,natural abundance,,,1,D_psicose,,Solute,100,,,mM,,sigma,D-psicose,,413,bmse000020,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,413,bmse000020,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,413,bmse000020,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,413,bmse000020,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,413,bmse000020,1
1,D-psicose,natural abundance,,,1,D_psicose,,Solute,0.5,,,mM,,sigma,D-psicose,,414,bmse000020,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,414,bmse000020,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,414,bmse000020,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,414,bmse000020,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,414,bmse000020,2
1,D-psicose,natural abundance,,,1,D_psicose,,Solute,2.0,,,mM,,sigma,D-psicose,,415,bmse000020,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,415,bmse000020,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,415,bmse000020,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,415,bmse000020,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,415,bmse000020,3
1,D-sorbose,natural abundance,,,1,D_sorbose,,Solute,100,,,mM,,sigma/aldrich,D-sorbose,,435,bmse000022,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,435,bmse000022,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,435,bmse000022,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,435,bmse000022,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,435,bmse000022,1
5,DSS,,,,1,,,Reference,2.5,,,uM,,,,,598,bmse000030,2
1,D-sorbose,natural abundance,,,1,D_sorbose,,Solute,0.5,,,mM,,sigma/aldrich,D-sorbose,,436,bmse000022,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,436,bmse000022,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,436,bmse000022,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,436,bmse000022,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,436,bmse000022,2
1,D-sorbose,natural abundance,,,1,D_sorbose,,Solute,2.0,,,mM,,sigma/aldrich,D-sorbose,,437,bmse000022,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,437,bmse000022,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,437,bmse000022,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,437,bmse000022,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,437,bmse000022,3
1,D_tagatose,natural abundance,,,1,D_tagatose,,Solute,100,,,mM,,sigma,D_tagatose,,458,bmse000023,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,458,bmse000023,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,458,bmse000023,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,458,bmse000023,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,458,bmse000023,1
1,D-Tagatose,natural abundance,,,1,D_tagatose,,Solute,0.5,,,mM,,Sigma,D-(-)-Tagatose,T2751,459,bmse000023,2
2,D2O,,,,1,,,Solvent,100,,,%,,,,,459,bmse000023,2
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,459,bmse000023,2
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,459,bmse000023,2
5,DSS,,,,1,,,Reference,0.0005,,,%,,,,,459,bmse000023,2
1,D-Tagatose,natural abundance,,,1,D_tagatose,,Solute,2.0,,,mM,,Sigma,D-(-)-Tagatose,T2751,460,bmse000023,3
2,D2O,,,,1,,,Solvent,100,,,%,,,,,460,bmse000023,3
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,460,bmse000023,3
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,460,bmse000023,3
5,DSS,,,,1,,,Reference,0.002,,,%,,,,,460,bmse000023,3
1,"(1R,2S)-1-Hydroxypropane-1,2,3-tricarboxylate",natural abundance,,,1,D_threo_isocitric_acid,,Solute,100,,,mM,,Fluka,"d-(+)-threo-isocitric acid, monopotassium",58790,482,bmse000025,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,482,bmse000025,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,482,bmse000025,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,482,bmse000025,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,482,bmse000025,1
1,D-Xylose,natural abundance,,,1,D_xylose,,Solute,100,,,mM,,sigma/aldrich,D-(+)-Xylose,,504,bmse000026,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,504,bmse000026,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,504,bmse000026,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,504,bmse000026,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,504,bmse000026,1
1,D-Xylose,natural abundance,,,1,D_xylose,,Solute,0.5,,,mM,,sigma/aldrich,D-(+)-Xylose,,505,bmse000026,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,505,bmse000026,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,505,bmse000026,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,505,bmse000026,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,505,bmse000026,2
1,D-Xylose,natural abundance,,,1,D_xylose,,Solute,2.0,,,mM,,sigma/aldrich,D-(+)-Xylose,,506,bmse000026,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,506,bmse000026,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,506,bmse000026,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,506,bmse000026,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,506,bmse000026,3
1,D-Xylulose,natural abundance,,,1,D_xylulose,,Solute,100,,,mM,,Sigma,D_xylulose,x4526,528,bmse000027,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,528,bmse000027,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,528,bmse000027,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,528,bmse000027,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,528,bmse000027,1
1,L-Alanine,natural abundance,,,1,L_alanine,,Solute,100,,,mM,,Sigma,l-alanine,a7627,549,bmse000028,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,549,bmse000028,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,549,bmse000028,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,549,bmse000028,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,549,bmse000028,1
1,L-Arginine,,,,1,L_arginine,,Solute,100,,,mM,,sigma/aldrich,L-Arginine,,572,bmse000029,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,572,bmse000029,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,572,bmse000029,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,572,bmse000029,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,572,bmse000029,1
1,L-Arginine,,,,1,L_arginine,,Solute,0.5,,,mM,,sigma/aldrich,L-Arginine,,573,bmse000029,2
2,D2O,,,,1,,,Solvent,100,,,%,,,,,573,bmse000029,2
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,573,bmse000029,2
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,573,bmse000029,2
5,DSS,,,,1,,,Reference,2.5,,,uM,,,,,573,bmse000029,2
1,L-Arginine,,,,1,L_arginine,,Solute,2.0,,,mM,,sigma/aldrich,L-Arginine,,574,bmse000029,3
2,D2O,,,,1,,,Solvent,100,,,%,,,,,574,bmse000029,3
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,574,bmse000029,3
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,574,bmse000029,3
5,DSS,,,,1,,,Reference,10,,,uM,,,,,574,bmse000029,3
1,L-Asparagine,,,,1,L_asparagine,,Solute,100,,,mM,,sigma/aldrich,L-Asparagine,,597,bmse000030,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,597,bmse000030,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,597,bmse000030,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,597,bmse000030,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,597,bmse000030,1
1,L-Asparagine,,,,1,L_asparagine,,Solute,0.5,,,mM,,sigma/aldrich,L-Asparagine,,598,bmse000030,2
2,D2O,,,,1,,,Solvent,100,,,%,,,,,598,bmse000030,2
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,598,bmse000030,2
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,598,bmse000030,2
1,L-Asparagine,,,,1,L_asparagine,,Solute,2.0,,,mM,,sigma/aldrich,L-Asparagine,,599,bmse000030,3
2,D2O,,,,1,,,Solvent,100,,,%,,,,,599,bmse000030,3
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,599,bmse000030,3
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,599,bmse000030,3
5,DSS,,,,1,,,Reference,10,,,uM,,,,,599,bmse000030,3
1,L-Aspartate,natural abundance,,,1,L_aspartic_acid,,Solute,100,,,mM,,Sigma,l-aspartic acid,a9256,622,bmse000031,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,622,bmse000031,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,622,bmse000031,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,622,bmse000031,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,622,bmse000031,1
1,L-Citrulline,natural abundance,,,1,L_citrulline,,Solute,100,,,mM,,sigma/aldrich,L-Citrulline,,645,bmse000032,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,645,bmse000032,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,645,bmse000032,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,645,bmse000032,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,645,bmse000032,1
1,L-Citrulline,natural abundance,,,1,L_citrulline,,Solute,0.5,,,mM,,sigma/aldrich,L-Citrulline,,646,bmse000032,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,646,bmse000032,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,646,bmse000032,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,646,bmse000032,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,646,bmse000032,2
1,L-Citrulline,natural abundance,,,1,L_citrulline,,Solute,2.0,,,mM,,sigma/aldrich,L-Citrulline,,647,bmse000032,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,647,bmse000032,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,647,bmse000032,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,647,bmse000032,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,647,bmse000032,3
1,L-Cystathionine,natural abundance,,,1,L_cystathionine,,Solute,Saturated,,,1,,Sigma,l-cystathionine,c7505,670,bmse000033,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,670,bmse000033,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,670,bmse000033,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,670,bmse000033,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,670,bmse000033,1
1,L-Cysteine,natural abundance,,,1,L_cysteine,,Solute,100,,,mM,,sigma/aldrich,L-Cysteine,,692,bmse000034,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,692,bmse000034,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,692,bmse000034,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,692,bmse000034,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,692,bmse000034,1
1,L-Cysteine,natural abundance,,,1,L_cysteine,,Solute,0.5,,,mM,,sigma/aldrich,L-Cysteine,,693,bmse000034,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,693,bmse000034,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,693,bmse000034,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,693,bmse000034,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,693,bmse000034,2
1,L-Cysteine,natural abundance,,,1,L_cysteine,,Solute,2.0,,,mM,,sigma/aldrich,L-Cysteine,,694,bmse000034,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,694,bmse000034,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,694,bmse000034,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,694,bmse000034,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,694,bmse000034,3
1,L-Cystine,natural abundance,,,1,L_cystine,,Solute,saturated,,,mM,,sigma/aldrich,L-Cystine,,716,bmse000035,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,716,bmse000035,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,716,bmse000035,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,716,bmse000035,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,716,bmse000035,1
1,L-Cystine,natural abundance,,,1,L_cystine,,Solute,0.5,,,mM,,sigma/aldrich,L-Cystine,,717,bmse000035,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,717,bmse000035,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,717,bmse000035,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,717,bmse000035,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,717,bmse000035,2
1,L-Cystine,natural abundance,,,1,L_cystine,,Solute,2.0,,,mM,,sigma/aldrich,L-Cystine,,718,bmse000035,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,718,bmse000035,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,718,bmse000035,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,718,bmse000035,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,718,bmse000035,3
1,6-Deoxy-L-galactose,natural abundance,,,1,L_fucose,,Solute,100,,,mM,,Fluka,L-(-)-fucose,47870,743,bmse000036,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,743,bmse000036,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,743,bmse000036,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,743,bmse000036,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,743,bmse000036,1
1,L-glutamic acid,natural abundance,,,1,L_glutamic_acid,,Solute,saturated,,,mM,,sigma/aldrich,L-glutamic acid,,765,bmse000037,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,765,bmse000037,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,765,bmse000037,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,765,bmse000037,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,765,bmse000037,1
1,Glutamate,natural abundance,,,1,L_glutamic_acid,,Solute,0.5,,,mM,,Sigma,l-glutamic acid,g1251,766,bmse000037,2
2,D2O,,,,1,,,Solvent,100,,,%,,,,,766,bmse000037,2
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,766,bmse000037,2
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,766,bmse000037,2
5,DSS,,,,1,,,Reference,0.0005,,,%,,,,,766,bmse000037,2
1,Glutamate,natural abundance,,,1,L_glutamic_acid,,Solute,2.0,,,mM,,Sigma,l-glutamic acid,g1251,767,bmse000037,3
2,D2O,,,,1,,,Solvent,100,,,%,,,,,767,bmse000037,3
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,767,bmse000037,3
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,767,bmse000037,3
5,DSS,,,,1,,,Reference,0.002,,,%,,,,,767,bmse000037,3
1,Glutamine,natural abundance,,,1,L_glutamine,,Solute,100,,,mM,,Sigma,l-glutamine,g3126,790,bmse000038,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,790,bmse000038,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,790,bmse000038,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,790,bmse000038,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,790,bmse000038,1
1,L-Histidine,natural abundance,,,1,L_histidine,,Solute,100,,,mM,,sigma/aldrich,L-Histidine,,813,bmse000039,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,813,bmse000039,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,813,bmse000039,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,813,bmse000039,1
5,DSS,,,,,,,Reference,1,,,%,,,,,813,bmse000039,1
1,L-Homoserine,natural abundance,,,1,L_homoserine,,Solute,100,,,mM,,Fluka,l-homoserine,53600,834,bmse000040,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,834,bmse000040,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,834,bmse000040,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,834,bmse000040,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,834,bmse000040,1
1,L-Isoleucine,natural abundance,,,1,L_isoleucine,,Solute,100,,,mM,,sigma,L-Isoleucine,,856,bmse000041,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,856,bmse000041,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,856,bmse000041,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,856,bmse000041,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,856,bmse000041,1
1,L-Isoleucine,natural abundance,,,1,L_isoleucine,,Solute,0.5,,,mM,,sigma,L-Isoleucine,,857,bmse000041,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,857,bmse000041,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,857,bmse000041,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,857,bmse000041,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,857,bmse000041,2
1,L-Isoleucine,natural abundance,,,1,L_isoleucine,,Solute,2.0,,,mM,,sigma,L-Isoleucine,,858,bmse000041,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,858,bmse000041,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,858,bmse000041,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,858,bmse000041,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,858,bmse000041,3
1,L- Leucine,natural abundance,,,1,L_leucine,,Solute,100,,,mM,,sigma,L- Leucine,,879,bmse000042,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,879,bmse000042,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,879,bmse000042,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,879,bmse000042,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,879,bmse000042,1
1,L- Leucine,natural abundance,,,1,L_leucine,,Solute,0.5,,,mM,,sigma,L- Leucine,,880,bmse000042,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,880,bmse000042,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,880,bmse000042,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,880,bmse000042,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,880,bmse000042,2
1,L- Leucine,natural abundance,,,1,L_leucine,,Solute,2.0,,,mM,,sigma,L- Leucine,,881,bmse000042,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,881,bmse000042,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,881,bmse000042,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,881,bmse000042,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,881,bmse000042,3
1,L-Lysine,natural abundance,,,1,L_lysine,,Solute,100,,,mM,,sigma/aldrich,L-Lysine,,903,bmse000043,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,903,bmse000043,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,903,bmse000043,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,903,bmse000043,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,903,bmse000043,1
1,L-Lysine,natural abundance,,,1,L_lysine,,Solute,0.5,,,mM,,sigma/aldrich,L-Lysine,,904,bmse000043,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,904,bmse000043,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,904,bmse000043,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,904,bmse000043,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,904,bmse000043,2
1,L-Lysine,natural abundance,,,1,L_lysine,,Solute,2.0,,,mM,,sigma/aldrich,L-Lysine,,905,bmse000043,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,905,bmse000043,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,905,bmse000043,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,905,bmse000043,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,905,bmse000043,3
1,L-Methionine,natural abundance,,,1,L_methionine,,Solute,100,,,mM,,sigma/aldrich,L-Methionine,,927,bmse000044,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,927,bmse000044,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,927,bmse000044,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,927,bmse000044,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,927,bmse000044,1
1,L-Methionine,natural abundance,,,1,L_methionine,,Solute,0.5,,,mM,,sigma/aldrich,L-Methionine,,928,bmse000044,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,928,bmse000044,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,928,bmse000044,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,928,bmse000044,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,928,bmse000044,2
1,L-Methionine,natural abundance,,,1,L_methionine,,Solute,2.0,,,mM,,sigma/aldrich,L-Methionine,,929,bmse000044,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,929,bmse000044,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,929,bmse000044,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,929,bmse000044,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,929,bmse000044,3
1,L-Phenylalanine,natural abundance,,,1,L_phenylalanine,,Solute,100,,,mM,,sigma/aldrich,L-Phenylalanine,,952,bmse000045,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,952,bmse000045,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,952,bmse000045,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,952,bmse000045,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,952,bmse000045,1
1,L-Phenylalanine,natural abundance,,,1,L_phenylalanine,,Solute,0.5,,,mM,,sigma/aldrich,L-Phenylalanine,,953,bmse000045,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,953,bmse000045,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,953,bmse000045,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,953,bmse000045,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,953,bmse000045,2
1,L-Phenylalanine,natural abundance,,,1,L_phenylalanine,,Solute,2.0,,,mM,,sigma/aldrich,L-Phenylalanine,,954,bmse000045,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,954,bmse000045,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,954,bmse000045,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,954,bmse000045,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,954,bmse000045,3
1,DL-Malic Acid,natural abundance,,,1,malic_acid,,Solute,100,,,mM,,sigma/aldrich,DL-Malic Acid,,977,bmse000046,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,977,bmse000046,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,977,bmse000046,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,977,bmse000046,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,977,bmse000046,1
1,DL-Malic Acid,natural abundance,,,1,malic_acid,,Solute,0.5,,,mM,,sigma/aldrich,DL-Malic Acid,,978,bmse000046,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,978,bmse000046,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,978,bmse000046,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,978,bmse000046,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,978,bmse000046,2
1,DL-Malic Acid,natural abundance,,,1,malic_acid,,Solute,2.0,,,mM,,sigma/aldrich,DL-Malic Acid,,979,bmse000046,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,979,bmse000046,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,979,bmse000046,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,979,bmse000046,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,979,bmse000046,3
1,L-Proline,natural abundance,,,1,L_proline,,Solute,100,,,mM,,sigma/aldrich,L-Proline,,1001,bmse000047,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,1001,bmse000047,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1001,bmse000047,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1001,bmse000047,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,1001,bmse000047,1
1,L-Proline,natural abundance,,,1,L_proline,,Solute,0.5,,,mM,,sigma/aldrich,L-Proline,,1002,bmse000047,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,1002,bmse000047,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1002,bmse000047,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1002,bmse000047,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,1002,bmse000047,2
1,L-Proline,natural abundance,,,1,L_proline,,Solute,2.0,,,mM,,sigma/aldrich,L-Proline,,1003,bmse000047,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,1003,bmse000047,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1003,bmse000047,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1003,bmse000047,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,1003,bmse000047,3
1,L-Serine,natural abundance,,,1,L_serine,,Solute,100,,,mM,,sigma,L-Serine,,1025,bmse000048,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,1025,bmse000048,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1025,bmse000048,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1025,bmse000048,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,1025,bmse000048,1
1,L-Serine,natural abundance,,,1,L_serine,,Solute,0.5,,,mM,,sigma,L-Serine,,1026,bmse000048,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,1026,bmse000048,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1026,bmse000048,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1026,bmse000048,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,1026,bmse000048,2
1,L-Serine,natural abundance,,,1,L_serine,,Solute,2.0,,,mM,,sigma,L-Serine,,1027,bmse000048,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,1027,bmse000048,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1027,bmse000048,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1027,bmse000048,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,1027,bmse000048,3
1,L-Threonine,natural abundance,,,1,L_threonine,,Solute,100,,,mM,,sigma,L-Threonine,,1046,bmse000049,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,1046,bmse000049,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1046,bmse000049,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1046,bmse000049,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,1046,bmse000049,1
1,L-Threonine,natural abundance,,,1,L_threonine,,Solute,0.5,,,mM,,sigma,L-Threonine,,1047,bmse000049,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,1047,bmse000049,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1047,bmse000049,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1047,bmse000049,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,1047,bmse000049,2
1,L-Tryptophan,natural abundance,,,1,L_tryptophan,,Solute,saturated,,,mM,,sigma,L-Tryptophan,,1067,bmse000050,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,1067,bmse000050,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1067,bmse000050,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1067,bmse000050,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,1067,bmse000050,1
1,L-Tyrosine,natural abundance,,,1,L_tyrosine,,Solute,saturated,,,mM,,sigma/aldrich,L-Tyrosine,,1087,bmse000051,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,1087,bmse000051,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1087,bmse000051,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1087,bmse000051,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,1087,bmse000051,1
1,L-Tyrosine,natural abundance,,,1,L_tyrosine,,Solute,0.5,,,mM,,sigma/aldrich,L-Tyrosine,,1088,bmse000051,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,1088,bmse000051,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1088,bmse000051,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1088,bmse000051,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,1088,bmse000051,2
1,L-Tyrosine,natural abundance,,,1,L_tyrosine,,Solute,2.0,,,mM,,sigma/aldrich,L-Tyrosine,,1089,bmse000051,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,1089,bmse000051,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1089,bmse000051,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1089,bmse000051,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,1089,bmse000051,3
1,L-Valine,natural abundance,,,1,L_valine,,Solute,100,,,mM,,sigma,L-Valine,,1115,bmse000052,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,1115,bmse000052,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1115,bmse000052,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1115,bmse000052,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,1115,bmse000052,1
1,L-Valine,natural abundance,,,1,L_valine,,Solute,0.5,,,mM,,sigma,L-Valine,,1116,bmse000052,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,1116,bmse000052,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1116,bmse000052,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1116,bmse000052,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,1116,bmse000052,2
1,NAD,natural abundance,,,1,NAD,,Solute,100,,,mM,,sigma/aldrich,Nicotinamide adenine dinucleotide hydrate,,1136,bmse000053,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,1136,bmse000053,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1136,bmse000053,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1136,bmse000053,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,1136,bmse000053,1
1,NAD,natural abundance,,,1,NAD,,Solute,0.5,,,mM,,sigma/aldrich,Nicotinamide adenine dinucleotide hydrate,,1137,bmse000053,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,1137,bmse000053,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1137,bmse000053,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1137,bmse000053,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,1137,bmse000053,2
1,NAD,natural abundance,,,1,NAD,,Solute,2.0,,,mM,,sigma/aldrich,Nicotinamide adenine dinucleotide hydrate,,1138,bmse000053,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,1138,bmse000053,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1138,bmse000053,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1138,bmse000053,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,1138,bmse000053,3
1,NADH,natural abundance,,,1,NADH,,Solute,100,,,mM,,sigma/aldrich,"Nicotinamide adenine dinucleotide, reduced dipotassium salt",,1162,bmse000054,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,1162,bmse000054,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1162,bmse000054,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1162,bmse000054,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,1162,bmse000054,1
1,NADH,natural abundance,,,1,NADH,,Solute,0.5,,,mM,,sigma/aldrich,"Nicotinamide adenine dinucleotide, reduced dipotassium salt",,1163,bmse000054,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,1163,bmse000054,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1163,bmse000054,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1163,bmse000054,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,1163,bmse000054,2
1,NADH,natural abundance,,,1,NADH,,Solute,2.0,,,mM,,sigma/aldrich,"Nicotinamide adenine dinucleotide, reduced dipotassium salt",,1164,bmse000054,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,1164,bmse000054,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1164,bmse000054,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1164,bmse000054,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,1164,bmse000054,3
1,NADPH,natural abundance,,,1,NADPH,,Solute,100,,,mM,,sigma,"Nicotinamide adenine dinucleotide phosphate, reduced tetra(cyclohexylammonium) salt",,1190,bmse000055,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,1190,bmse000055,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1190,bmse000055,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1190,bmse000055,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,1190,bmse000055,1
1,NADPH,natural abundance,,,1,NADPH,,Solute,0.5,,,mM,,sigma,"Nicotinamide adenine dinucleotide phosphate, reduced tetra(cyclohexylammonium) salt",,1191,bmse000055,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,1191,bmse000055,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1191,bmse000055,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1191,bmse000055,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,1191,bmse000055,2
1,NADPH,natural abundance,,,1,NADPH,,Solute,2.0,,,mM,,sigma,"Nicotinamide adenine dinucleotide phosphate, reduced tetra(cyclohexylammonium) salt",,1192,bmse000055,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,1192,bmse000055,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1192,bmse000055,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1192,bmse000055,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,1192,bmse000055,3
1,N-Acetyl-D-mannosamine,natural abundance,,,1,N_acetyl_D_mannosamine,,Solute,100,,,mM,,Sigma,N-Acetyl-D-mannosamine,a8176,1217,bmse000056,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,1217,bmse000056,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,1217,bmse000056,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,1217,bmse000056,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,1217,bmse000056,1
1,N-Acetylneuraminate,natural abundance,,,1,N_acetylneuraminic_acid,,Solute,100,,,mM,,Sigma,N-Acetylneuraminic acid Type IV-S,a0812,1239,bmse000057,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,1239,bmse000057,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,1239,bmse000057,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,1239,bmse000057,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,1239,bmse000057,1
1,O-Succinyl-L-homoserine,natural abundance,,,1,O_succinyl_L_homoserine,,Solute,100,,,mM,,Sigma,O-succinyl-L-homoserine,s7129,1261,bmse000058,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,1261,bmse000058,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,1261,bmse000058,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,1261,bmse000058,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,1261,bmse000058,1
1,S-Adenosyl-L-methionine,natural abundance,,,1,S_adenosyl_L_methionine,,Solute,100,,,mM,,Sigma,S-(5'-Adenosyl)-L-methionine chloride,A7007,1283,bmse000059,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,1283,bmse000059,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,1283,bmse000059,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,1283,bmse000059,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,1283,bmse000059,1
1,adenine,natural abundance,,,1,adenine,,Solute,saturated,,,mM,,sigma/aldrich,adenine,,1304,bmse000060,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,1304,bmse000060,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1304,bmse000060,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1304,bmse000060,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,1304,bmse000060,1
1,adenine,natural abundance,,,1,adenine,,Solute,0.5,,,mM,,sigma/aldrich,adenine,,1305,bmse000060,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,1305,bmse000060,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1305,bmse000060,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1305,bmse000060,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,1305,bmse000060,2
1,adenine,natural abundance,,,1,adenine,,Solute,2.0,,,mM,,sigma/aldrich,adenine,,1306,bmse000060,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,1306,bmse000060,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1306,bmse000060,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1306,bmse000060,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,1306,bmse000060,3
1,adenosine,natural abundance,,,1,adenosine,,Solute,saturated,,,mM,,sigma/aldrich,adenosine,,1331,bmse000061,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,1331,bmse000061,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1331,bmse000061,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1331,bmse000061,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,1331,bmse000061,1
1,adenosine,natural abundance,,,1,adenosine,,Solute,0.5,,,mM,,sigma/aldrich,adenosine,,1332,bmse000061,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,1332,bmse000061,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1332,bmse000061,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1332,bmse000061,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,1332,bmse000061,2
1,adenosine,natural abundance,,,1,adenosine,,Solute,2.0,,,mM,,sigma/aldrich,adenosine,,1333,bmse000061,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,1333,bmse000061,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1333,bmse000061,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1333,bmse000061,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,1333,bmse000061,3
1,adonitol,natural abundance,,,1,adonitol,,Solute,100,,,mM,,sigma,adonitol,,1357,bmse000062,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,1357,bmse000062,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1357,bmse000062,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1357,bmse000062,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,1357,bmse000062,1
1,adonitol,natural abundance,,,1,adonitol,,Solute,0.5,,,mM,,sigma,adonitol,,1358,bmse000062,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,1358,bmse000062,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1358,bmse000062,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1358,bmse000062,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,1358,bmse000062,2
1,adonitol,natural abundance,,,1,adonitol,,Solute,2.0,,,mM,,sigma,adonitol,,1359,bmse000062,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,1359,bmse000062,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1359,bmse000062,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1359,bmse000062,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,1359,bmse000062,3
1,agmatine,natural abundance,,,1,agmatine,,Solute,100,,,mM,,sigma,Agmatine sulfate salt,,1380,bmse000063,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,1380,bmse000063,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1380,bmse000063,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1380,bmse000063,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,1380,bmse000063,1
1,agmatine,natural abundance,,,1,agmatine,,Solute,0.5,,,mM,,sigma,Agmatine sulfate salt,,1381,bmse000063,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,1381,bmse000063,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1381,bmse000063,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1381,bmse000063,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,1381,bmse000063,2
1,agmatine,natural abundance,,,1,agmatine,,Solute,2.0,,,mM,,sigma,Agmatine sulfate salt,,1382,bmse000063,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,1382,bmse000063,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1382,bmse000063,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1382,bmse000063,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,1382,bmse000063,3
1,2-Oxoglutarate,natural abundance,,,1,alpha_ketoglutaric_acid,,Solute,100,,,mM,,Fluka,alpha-ketoglutaric acid disodium salt dihydrate,75892,1404,bmse000064,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,1404,bmse000064,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,1404,bmse000064,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,1404,bmse000064,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,1404,bmse000064,1
1,2-Oxoglutarate,natural abundance,,,1,alpha_ketoglutaric_acid,,Solute,0.5,,,mM,,Fluka,alpha-ketoglutaric acid disodium salt dihydrate,75892,1405,bmse000064,2
2,D2O,,,,1,,,Solvent,100,,,%,,,,,1405,bmse000064,2
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,1405,bmse000064,2
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,1405,bmse000064,2
5,DSS,,,,1,,,Reference,2.5,,,uM,,,,,1405,bmse000064,2
1,2-Oxoglutarate,natural abundance,,,1,alpha_ketoglutaric_acid,,Solute,2.0,,,mM,,Fluka,alpha-ketoglutaric acid disodium salt dihydrate,75892,1406,bmse000064,3
2,D2O,,,,1,,,Solvent,100,,,%,,,,,1406,bmse000064,3
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,1406,bmse000064,3
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,1406,bmse000064,3
5,DSS,,,,1,,,Reference,10,,,uM,,,,,1406,bmse000064,3
1,Lactose,natural abundance,,,1,lactose,,Solute,100,,,mM,,sigma,alpha-lactose monohydrate,,1429,bmse000065,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,1429,bmse000065,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1429,bmse000065,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1429,bmse000065,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,1429,bmse000065,1
1,Lactose,natural abundance,,,1,lactose,,Solute,0.5,,,mM,,sigma,alpha-lactose monohydrate,,1430,bmse000065,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,1430,bmse000065,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1430,bmse000065,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1430,bmse000065,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,1430,bmse000065,2
1,Lactose,natural abundance,,,1,lactose,,Solute,2.0,,,mM,,sigma,alpha-lactose monohydrate,,1431,bmse000065,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,1431,bmse000065,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1431,bmse000065,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1431,bmse000065,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,1431,bmse000065,3
1,4_aminobenzoic_acid,natural abundance,,,1,4_aminobenzoic_acid,,Solute,Saturated solution,,,mM,,sigma,4_aminobenzoic_acid,,1453,bmse000066,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,1453,bmse000066,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1453,bmse000066,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1453,bmse000066,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,1453,bmse000066,1
1,4_aminobenzoic_acid,natural abundance,,,1,4_aminobenzoic_acid,,Solute,0.5,,,mM,,sigma,4_aminobenzoic_acid,,1454,bmse000066,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,1454,bmse000066,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1454,bmse000066,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1454,bmse000066,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,1454,bmse000066,2
1,4_aminobenzoic_acid,natural abundance,,,1,4_aminobenzoic_acid,,Solute,2.0,,,mM,,sigma,4_aminobenzoic_acid,,1455,bmse000066,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,1455,bmse000066,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1455,bmse000066,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1455,bmse000066,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,1455,bmse000066,3
1,anthranilic acid,natural abundance,,,1,anthranilic_acid,,Solute,saturated solution,,,mM,,sigma,anthranilic acid,,1476,bmse000067,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,1476,bmse000067,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1476,bmse000067,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1476,bmse000067,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,1476,bmse000067,1
1,anthranilic acid,natural abundance,,,1,anthranilic_acid,,Solute,0.5,,,mM,,sigma,anthranilic acid,,1477,bmse000067,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,1477,bmse000067,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1477,bmse000067,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1477,bmse000067,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,1477,bmse000067,2
1,anthranilic acid,natural abundance,,,1,anthranilic_acid,,Solute,2.0,,,mM,,sigma,anthranilic acid,,1478,bmse000067,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,1478,bmse000067,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1478,bmse000067,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1478,bmse000067,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,1478,bmse000067,3
1,L-arabitol,natural abundance,,,1,L_arabitol,,Solute,100,,,mM,,sigma,L-arabitol,,1499,bmse000068,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,1499,bmse000068,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1499,bmse000068,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1499,bmse000068,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,1499,bmse000068,1
1,L-arabitol,natural abundance,,,1,L_arabitol,,Solute,0.5,,,mM,,sigma,L-arabitol,,1500,bmse000068,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,1500,bmse000068,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1500,bmse000068,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1500,bmse000068,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,1500,bmse000068,2
1,L-arabitol,natural abundance,,,1,L_arabitol,,Solute,2.0,,,mM,,sigma,L-arabitol,,1501,bmse000068,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,1501,bmse000068,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1501,bmse000068,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1501,bmse000068,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,1501,bmse000068,3
1,betaine,natural abundance,,,1,betaine,,Solute,100,,,mM,,sigma/aldrich,Betaine,,1521,bmse000069,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,1521,bmse000069,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1521,bmse000069,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1521,bmse000069,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,1521,bmse000069,1
1,betaine,natural abundance,,,1,betaine,,Solute,0.5,,,mM,,sigma/aldrich,Betaine,,1522,bmse000069,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,1522,bmse000069,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1522,bmse000069,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1522,bmse000069,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,1522,bmse000069,2
1,betaine,natural abundance,,,1,betaine,,Solute,2.0,,,mM,,sigma/aldrich,Betaine,,1523,bmse000069,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,1523,bmse000069,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1523,bmse000069,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1523,bmse000069,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,1523,bmse000069,3
1,Betaine aldehyde,natural abundance,,,1,betaine_aldehyde,,Solute,100,,,mM,,Sigma,Betaine aldehyde chloride,B3650,1545,bmse000070,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,1545,bmse000070,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,1545,bmse000070,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,1545,bmse000070,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,1545,bmse000070,1
1,"3',5'-Cyclic AMP",natural abundance,,,1,cAMP,,Solute,100,,,mM,,Calzyme,"cyclic AMP, monosodium salt",13-5-10,1567,bmse000071,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,1567,bmse000071,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,1567,bmse000071,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,1567,bmse000071,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,1567,bmse000071,1
1,Cadaverine,,,,1,cadaverine,,Solute,100,,,mM,,sigma/aldrich,"1,5-diaminopentane",,1589,bmse000072,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,1589,bmse000072,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,1589,bmse000072,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,1589,bmse000072,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,1589,bmse000072,1
1,Canavanine,natural abundance,,,1,L_canavanine,,Solute,100,,,mM,,Sigma,L-Canavanine sulfate salt,c9758,1609,bmse000073,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,1609,bmse000073,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,1609,bmse000073,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,1609,bmse000073,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,1609,bmse000073,1
1,D-Carnitine,natural abundance,,,1,D_carnitine,,Solute,100,,,mM,,sigma/aldrich,D-Carnitine,,1632,bmse000074,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,1632,bmse000074,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1632,bmse000074,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1632,bmse000074,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,1632,bmse000074,1
1,D-Carnitine,natural abundance,,,1,D_carnitine,,Solute,0.5,,,mM,,sigma/aldrich,D-Carnitine,,1633,bmse000074,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,1633,bmse000074,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1633,bmse000074,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1633,bmse000074,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,1633,bmse000074,2
1,D-Carnitine,natural abundance,,,1,D_carnitine,,Solute,2.0,,,mM,,sigma/aldrich,D-Carnitine,,1634,bmse000074,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,1634,bmse000074,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1634,bmse000074,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1634,bmse000074,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,1634,bmse000074,3
1,Chorismate,natural abundance,,,1,chorismic_acid,,Solute,100,,,mM,,Sigma,chorismic acid,c1761,1656,bmse000075,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,1656,bmse000075,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,1656,bmse000075,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,1656,bmse000075,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,1656,bmse000075,1
1,Citrate,natural abundance,,,1,citrate,,Solute,100,,,mM,,sigma/aldrich,Citrate,,1678,bmse000076,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,1678,bmse000076,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1678,bmse000076,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1678,bmse000076,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,1678,bmse000076,1
1,Citrate,natural abundance,,,1,citrate,,Solute,0.5,,,mM,,sigma/aldrich,Citrate,,1679,bmse000076,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,1679,bmse000076,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1679,bmse000076,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1679,bmse000076,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,1679,bmse000076,2
1,Citrate,natural abundance,,,1,citrate,,Solute,2.0,,,mM,,sigma/aldrich,Citrate,,1680,bmse000076,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,1680,bmse000076,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1680,bmse000076,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1680,bmse000076,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,1680,bmse000076,3
1,Coumarine,natural abundance,,,1,coumarin,,Solute,100,,,mM,,Sigma,coumarin,c4261,1702,bmse000077,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,1702,bmse000077,1
3,TMS,,,,1,,,Reference,0.03,,,%V,,,,,1702,bmse000077,1
1,Creatine,natural abundance,,,1,creatine,,Solute,100,,,mM,,sigma/aldrich,Creatine,,1724,bmse000078,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,1724,bmse000078,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1724,bmse000078,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1724,bmse000078,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,1724,bmse000078,1
1,Creatine,natural abundance,,,1,creatine,,Solute,0.5,,,mM,,sigma/aldrich,Creatine,,1725,bmse000078,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,1725,bmse000078,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1725,bmse000078,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1725,bmse000078,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,1725,bmse000078,2
1,Creatine,natural abundance,,,1,creatine,,Solute,2.0,,,mM,,sigma/aldrich,Creatine,,1726,bmse000078,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,1726,bmse000078,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1726,bmse000078,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1726,bmse000078,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,1726,bmse000078,3
1,Phosphocreatine,natural abundance,,,1,creatine_phosphate,,Solute,100,,,mM,,Alfa Aeser,"creatine phosphate, disodium salt tetrahyrdrate",A15362,1748,bmse000079,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,1748,bmse000079,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,1748,bmse000079,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,1748,bmse000079,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,1748,bmse000079,1
1,"3,4-dehydro-d/l-proline",natural abundance,,,1,dehydro_proline,,Solute,100,,,mM,,Sigma,"3,4-dehydro-d/l-proline",862216,1769,bmse000080,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,1769,bmse000080,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,1769,bmse000080,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,1769,bmse000080,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,1769,bmse000080,1
1,Fumarate,natural abundance,,,1,fumaric_acid,,Solute,100,,,mM,,Sigma,sodium fumarate dibasic,f1506,1791,bmse000083,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,1791,bmse000083,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,1791,bmse000083,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,1791,bmse000083,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,1791,bmse000083,1
1,D-Gluconic acid,natural abundance,,,1,gluconic_acid,,Solute,100,,,mM,,Acros,gluconic acid sodium salt,181390050,1813,bmse000084,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,1813,bmse000084,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,1813,bmse000084,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,1813,bmse000084,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,1813,bmse000084,1
1,alpha-D-Glucose-1-phosphate,natural abundance,,,1,alpha_D_glucose_1_phosphate,,Solute,100,,,mM,,Calzyme,"alpha-d-glucose-1-phosphate, disodium salt",8 1 34,1835,bmse000086,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,1835,bmse000086,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,1835,bmse000086,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,1835,bmse000086,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,1835,bmse000086,1
1,"D-Glucose 1,6-bisphosphate",natural abundance,,,1,alpha_D_glucose_1_6_bisphosphate,,Solute,100,,,mM,,,"alpha-D-Glucose 1,6-bisphosphate",,1857,bmse000087,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,1857,bmse000087,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,1857,bmse000087,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,1857,bmse000087,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,1857,bmse000087,1
1,Glycine,natural abundance,,,1,glycine,,Solute,100,,,mM,,sigma/aldrich,Glycine,,1879,bmse000089,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,1879,bmse000089,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1879,bmse000089,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1879,bmse000089,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,1879,bmse000089,1
1,Glycine,natural abundance,,,1,glycine,,Solute,0.5,,,mM,,sigma/aldrich,Glycine,,1880,bmse000089,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,1880,bmse000089,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1880,bmse000089,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1880,bmse000089,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,1880,bmse000089,2
1,Glycine,natural abundance,,,1,glycine,,Solute,2.0,,,mM,,sigma/aldrich,Glycine,,1881,bmse000089,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,1881,bmse000089,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1881,bmse000089,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1881,bmse000089,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,1881,bmse000089,3
1,Guanine,natural abundance,,,1,guanine,,Solute,Saturated,,,1,,Sigma,guanine,g11950,1902,bmse000090,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,1902,bmse000090,1
3,DSS,,,,1,,,Reference,500,,,uM,,,,,1902,bmse000090,1
1,Guanosine,natural abundance,,,1,guanosine,,Solute,saturated,,,mM,,sigma/aldrich,Guanosine,,1924,bmse000091,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,1924,bmse000091,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1924,bmse000091,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1924,bmse000091,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,1924,bmse000091,1
1,Guanosine,natural abundance,,,1,guanosine,,Solute,0.5,,,mM,,sigma/aldrich,Guanosine,,1925,bmse000091,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,1925,bmse000091,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1925,bmse000091,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1925,bmse000091,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,1925,bmse000091,2
1,Guanosine,natural abundance,,,1,guanosine,,Solute,2.0,,,mM,,sigma/aldrich,Guanosine,,1926,bmse000091,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,1926,bmse000091,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,1926,bmse000091,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,1926,bmse000091,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,1926,bmse000091,3
1,4-Hydroxybenzoate,natural abundance,,,1,4_hydroxybenzoic_acid,,Solute,100,,,mM,,Sigma,4-hydroxy-benzoic acid,240141,1951,bmse000092,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,1951,bmse000092,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,1951,bmse000092,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,1951,bmse000092,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,1951,bmse000092,1
1,trans-3-Hydroxycinnamate,natural abundance,,,1,trans_3_hydroxycinnamic_acid,,Solute,100,,,mM,,Sigma,"trans-3-Hydroxycinnamic acid , prodominatly trans",h23007,1972,bmse000093,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,1972,bmse000093,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,1972,bmse000093,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,1972,bmse000093,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,1972,bmse000093,1
1,Hypoxanthine,natural abundance,,,1,hypoxanthine,,Solute,100,,,mM,,Sigma,hypoxanthine,h9377,1994,bmse000094,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,1994,bmse000094,1
3,DSS,,,,1,,,Reference,500,,,uM,,,,,1994,bmse000094,1
1,Erythritol,natural abundance,,,1,i_erythritol,,Solute,100,,,mM,,MP Biomedicals,i-Erythritol,101651,2016,bmse000095,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2016,bmse000095,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2016,bmse000095,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2016,bmse000095,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2016,bmse000095,1
1,Imidazole,natural abundance,,,1,imidazole,,Solute,100,,,mM,,Sigma,imidazole,i5513,2038,bmse000096,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2038,bmse000096,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2038,bmse000096,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2038,bmse000096,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2038,bmse000096,1
1,Indole,natural abundance,,,1,indole,,Solute,100,,,mM,,Sigma,indole,i3408,2060,bmse000097,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,2060,bmse000097,1
3,TMS,,,,1,,,Reference,0.03,,,%V,,,,,2060,bmse000097,1
1,Inosine,natural abundance,,,1,inosine,,Solute,Saturated,,,1,,Sigma,inosine,i4125,2082,bmse000098,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2082,bmse000098,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2082,bmse000098,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2082,bmse000098,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2082,bmse000098,1
1,Inosine,natural abundance,,,1,inosine,,Solute,0.5,,,1,,Sigma,inosine,i4125,2083,bmse000098,2
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2083,bmse000098,2
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2083,bmse000098,2
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2083,bmse000098,2
5,DSS,,,,1,,,Reference,2.5,,,uM,,,,,2083,bmse000098,2
1,Inosine,natural abundance,,,1,inosine,,Solute,2.0,,,1,,Sigma,inosine,i4125,2084,bmse000098,3
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2084,bmse000098,3
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2084,bmse000098,3
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2084,bmse000098,3
5,DSS,,,,1,,,Reference,10,,,uM,,,,,2084,bmse000098,3
1,Mannitol,natural abundance,,,1,D_mannitol,,Solute,100,,,mM,,Acros,D-Mannitol,219982500,2107,bmse000099,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2107,bmse000099,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2107,bmse000099,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2107,bmse000099,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2107,bmse000099,1
1,Erythritol,natural abundance,,,1,meso_erythritol,,Solute,100,,,mM,,Acros,meso-erythritol,117820250,2129,bmse000100,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2129,bmse000100,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2129,bmse000100,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2129,bmse000100,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2129,bmse000100,1
1,3-Methyl-2-oxobutanoic acid,natural abundance,,,1,methyl_oxobutanoic_acid,,Solute,100,,,mM,,Sigma,3-methyl-2-oxobutinoic acid sodium salt,198994,2151,bmse000101,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2151,bmse000101,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2151,bmse000101,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2151,bmse000101,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2151,bmse000101,1
1,muco-Inositol,natural abundance,,,1,muco_inositol,,Solute,100,,,mM,,Sigma,muco-inositol,468061,2173,bmse000102,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2173,bmse000102,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2173,bmse000102,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2173,bmse000102,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2173,bmse000102,1
1,Myo-Inositol,natural abundance,,,1,myo_inositol,,Solute,100,,,mM,,sigma/aldrich,Myo-Inositol,,2195,bmse000103,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,2195,bmse000103,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,2195,bmse000103,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,2195,bmse000103,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,2195,bmse000103,1
1,Myo-Inositol,natural abundance,,,1,myo_inositol,,Solute,0.5,,,mM,,sigma/aldrich,Myo-Inositol,,2196,bmse000103,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,2196,bmse000103,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,2196,bmse000103,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,2196,bmse000103,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,2196,bmse000103,2
1,Myo-Inositol,natural abundance,,,1,myo_inositol,,Solute,2.0,,,mM,,sigma/aldrich,Myo-Inositol,,2197,bmse000103,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,2197,bmse000103,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,2197,bmse000103,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,2197,bmse000103,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,2197,bmse000103,3
1,Nicotinate,natural abundance,,,1,niacin,,Solute,100,,,mM,,Sigma,nicotinic acid,n4126,2218,bmse000104,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2218,bmse000104,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2218,bmse000104,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2218,bmse000104,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2218,bmse000104,1
1,Nicotine,natural abundance,,,1,nicotine,,Solute,100,,,mM,,sigma,(+/-) nicotine,n0267,2240,bmse000105,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2240,bmse000105,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2240,bmse000105,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2240,bmse000105,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2240,bmse000105,1
1,Oxalate,natural abundance,,,1,oxalate,,Solute,100,,,mM,,,oxalate,,2262,bmse000106,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2262,bmse000106,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2262,bmse000106,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2262,bmse000106,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2262,bmse000106,1
1,Phosphoenolpyruvate,natural abundance,,,1,phosphoenolpyruvic_acid,,Solute,100,,,mM,,Sigma,phosphoenolpyruvic acid monopotassium salt,860077,2280,bmse000107,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2280,bmse000107,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2280,bmse000107,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2280,bmse000107,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2280,bmse000107,1
1,Prephenate,natural abundance,,,1,prephenic_acid,,Solute,Saturated,,,1,,Sigma,prephenic acid,p2384,2301,bmse000108,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2301,bmse000108,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2301,bmse000108,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2301,bmse000108,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2301,bmse000108,1
1,Putrescine,natural abundance,,,1,putrescine,,Solute,100,,,mM,,sigma,"1,4-Diaminobutane dihydrochloride",,2322,bmse000109,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,2322,bmse000109,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,2322,bmse000109,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,2322,bmse000109,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,2322,bmse000109,1
1,Putrescine,natural abundance,,,1,putrescine,,Solute,0.5,,,mM,,sigma,"1,4-Diaminobutane dihydrochloride",,2323,bmse000109,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,2323,bmse000109,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,2323,bmse000109,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,2323,bmse000109,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,2323,bmse000109,2
1,Putrescine,natural abundance,,,1,putrescine,,Solute,2.0,,,mM,,sigma,"1,4-Diaminobutane dihydrochloride",,2324,bmse000109,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,2324,bmse000109,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,2324,bmse000109,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,2324,bmse000109,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,2324,bmse000109,3
1,Pyridoxal,natural abundance,,,1,pyridoxal,,Solute,100,,,mM,,Sigma,pyridoxal hydrochloride,p9130,2344,bmse000110,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2344,bmse000110,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2344,bmse000110,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2344,bmse000110,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2344,bmse000110,1
1,Pyridoxal phosphate,natural abundance,,,1,pyridoxal_5_phosphate,,Solute,100,,,mM,,Sigma,pyridoxal-5-phosphate,p9255,2366,bmse000111,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2366,bmse000111,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2366,bmse000111,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2366,bmse000111,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2366,bmse000111,1
1,Pyruvate,natural abundance,,,1,pyruvic_acid,,Solute,100,,,mM,,sigma/aldrich,Sodium pyruvate,,2387,bmse000112,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,2387,bmse000112,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,2387,bmse000112,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,2387,bmse000112,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,2387,bmse000112,1
1,Pyruvate,natural abundance,,,1,pyruvic_acid,,Solute,0.5,,,mM,,sigma/aldrich,Sodium pyruvate,,2388,bmse000112,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,2388,bmse000112,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,2388,bmse000112,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,2388,bmse000112,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,2388,bmse000112,2
1,Pyruvate,natural abundance,,,1,pyruvic_acid,,Solute,2.0,,,mM,,sigma/aldrich,Sodium pyruvate,,2389,bmse000112,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,2389,bmse000112,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,2389,bmse000112,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,2389,bmse000112,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,2389,bmse000112,3
1,scyllo-Inositol,natural abundance,,,1,scyllo_inositol,,Solute,Saturated,,,1,,Sigma,scyllo-Inositol,i8132,2410,bmse000113,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2410,bmse000113,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2410,bmse000113,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2410,bmse000113,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2410,bmse000113,1
1,Shikimate,natural abundance,,,1,shikimic_acid,,Solute,100,,,mM,,Sigma,shikimic acid,s5375,2432,bmse000114,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2432,bmse000114,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2432,bmse000114,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2432,bmse000114,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2432,bmse000114,1
1,D-Sorbitol,natural abundance,,,1,D_sorbitol,,Solute,100,,,mM,,sigma,D-Sorbitol,,2455,bmse000115,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,2455,bmse000115,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,2455,bmse000115,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,2455,bmse000115,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,2455,bmse000115,1
1,D-Sorbitol,natural abundance,,,1,D_sorbitol,,Solute,0.5,,,mM,,sigma,D-Sorbitol,,2456,bmse000115,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,2456,bmse000115,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,2456,bmse000115,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,2456,bmse000115,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,2456,bmse000115,2
1,Spermidine,natural abundance,,,1,spermidine,,Solute,100,,,mM,,sigma/aldrich,Spermidine,,2477,bmse000116,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,2477,bmse000116,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,2477,bmse000116,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,2477,bmse000116,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,2477,bmse000116,1
1,Spermidine,natural abundance,,,1,spermidine,,Solute,0.5,,,mM,,sigma/aldrich,Spermidine,,2478,bmse000116,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,2478,bmse000116,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,2478,bmse000116,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,2478,bmse000116,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,2478,bmse000116,2
1,Spermidine,natural abundance,,,1,spermidine,,Solute,2.0,,,mM,,sigma/aldrich,Spermidine,,2479,bmse000116,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,2479,bmse000116,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,2479,bmse000116,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,2479,bmse000116,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,2479,bmse000116,3
1,Spermine,natural abundance,,,1,spermine,,Solute,100,,,mM,,Sigma,spermine,s3256,2498,bmse000117,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2498,bmse000117,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2498,bmse000117,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2498,bmse000117,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2498,bmse000117,1
1,succinic acid,natural abundance,,,1,entity,,Solute,100,,,mM,,Fluka,succinic acid disodium salt,14160,2516,bmse000118,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2516,bmse000118,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2516,bmse000118,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2516,bmse000118,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2516,bmse000118,1
1,Sucrose,natural abundance,,,1,sucrose,,Solute,100,,,mM,,sigma,Sucrose,,2535,bmse000119,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,2535,bmse000119,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,2535,bmse000119,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,2535,bmse000119,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,2535,bmse000119,1
1,Sucrose,natural abundance,,,1,sucrose,,Solute,0.5,,,mM,,sigma,Sucrose,,2536,bmse000119,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,2536,bmse000119,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,2536,bmse000119,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,2536,bmse000119,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,2536,bmse000119,2
1,Taurine,natural abundance,,,1,taurine,,Solute,100,,,mM,,sigma,Taurine,,2557,bmse000120,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,2557,bmse000120,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,2557,bmse000120,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,2557,bmse000120,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,2557,bmse000120,1
1,Taurine,natural abundance,,,1,taurine,,Solute,0.5,,,mM,,sigma,Taurine,,2558,bmse000120,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,2558,bmse000120,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,2558,bmse000120,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,2558,bmse000120,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,2558,bmse000120,2
1,Taurine,natural abundance,,,1,taurine,,Solute,2.0,,,mM,,sigma,Taurine,,2559,bmse000120,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,2559,bmse000120,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,2559,bmse000120,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,2559,bmse000120,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,2559,bmse000120,3
1,l-(-) threitol,natural abundance,,,1,L_threitol,,Solute,100,,,mM,,Acros,L(-)-Threitol,255005000,2579,bmse000121,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2579,bmse000121,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2579,bmse000121,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2579,bmse000121,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2579,bmse000121,1
1,4-Hydroxyproline,,,,1,trans_4_hydroxy_L_proline,,Solute,100,,,mM,,sigma/aldrich,4-Hydroxyproline,,2601,bmse000123,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2601,bmse000123,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2601,bmse000123,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2601,bmse000123,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2601,bmse000123,1
1,4-Hydroxyproline,,,,1,trans_4_hydroxy_L_proline,,Solute,0.5,,,mM,,sigma/aldrich,4-Hydroxyproline,,2602,bmse000123,2
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2602,bmse000123,2
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2602,bmse000123,2
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2602,bmse000123,2
5,DSS,,,,1,,,Reference,2.5,,,uM,,,,,2602,bmse000123,2
1,4-Hydroxyproline,,,,1,trans_4_hydroxy_L_proline,,Solute,2.0,,,mM,,sigma/aldrich,4-Hydroxyproline,,2603,bmse000123,3
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2603,bmse000123,3
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2603,bmse000123,3
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2603,bmse000123,3
5,DSS,,,,1,,,Reference,10,,,uM,,,,,2603,bmse000123,3
1,trans-Cinnamate,natural abundance,,,1,trans_cinnamic_acid,,Solute,100,,,mM,,Sigma,trans-cinnamic acid,c80857,2627,bmse000124,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2627,bmse000124,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2627,bmse000124,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2627,bmse000124,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2627,bmse000124,1
1,D-Trehalose,natural abundance,,,1,D_trehalose,,Solute,100,,,mM,,sigma/aldrich,D-Trehalose dihydrate,,2649,bmse000125,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,2649,bmse000125,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,2649,bmse000125,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,2649,bmse000125,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,2649,bmse000125,1
1,D-Trehalose,natural abundance,,,1,D_trehalose,,Solute,0.5,,,mM,,sigma/aldrich,D-Trehalose dihydrate,,2650,bmse000125,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,2650,bmse000125,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,2650,bmse000125,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,2650,bmse000125,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,2650,bmse000125,2
1,D-Trehalose,natural abundance,,,1,D_trehalose,,Solute,2.0,,,mM,,sigma/aldrich,D-Trehalose dihydrate,,2651,bmse000125,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,2651,bmse000125,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,2651,bmse000125,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,2651,bmse000125,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,2651,bmse000125,3
1,Urate,natural abundance,,,1,uric_acid,,Solute,Saturated,,,1,,Sigma,uric acid sodium salt,u2875,2672,bmse000126,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2672,bmse000126,1
3,DSS,,,,1,,,Reference,500,,,uM,,,,,2672,bmse000126,1
1,Xanthine,natural abundance,,,1,xanthine,,Solute,Saturated,,,1,,Sigma,xanthine,x0626,2689,bmse000127,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2689,bmse000127,1
3,DSS,,,,1,,,Reference,500,,,uM,,,,,2689,bmse000127,1
1,Xanthosine,natural abundance,,,1,xanthosine,,Solute,100,,,mM,,Sigma,xanthosine,x0750,2712,bmse000128,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2712,bmse000128,1
3,DSS,,,,1,,,Reference,500,,,uM,,,,,2712,bmse000128,1
1,Xylitol,natural abundance,,,1,xylitol,,Solute,100,,,mM,,Acros,xylitol,225981000,2733,bmse000129,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2733,bmse000129,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2733,bmse000129,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2733,bmse000129,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2733,bmse000129,1
1,Pyridoxamine,natural abundance,,,1,pyridoxamine,,Solute,100,,,mM,,Sigma,pyridoxamine dihydrochloride,p9380,2756,bmse000130,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2756,bmse000130,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2756,bmse000130,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2756,bmse000130,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2756,bmse000130,1
1,Pyridoxamine phosphate,natural abundance,,,1,pyridoxamine_5_phosphate,,Solute,100,,,mM,,Fluka,pyridoxamine-5-phosphate,82890,2778,bmse000131,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2778,bmse000131,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2778,bmse000131,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2778,bmse000131,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2778,bmse000131,1
1,Homovanillate,natural abundance,,,1,homovanillic_acid,,Solute,100,,,mM,,,homovanillic acid,,2800,bmse000132,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2800,bmse000132,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2800,bmse000132,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2800,bmse000132,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2800,bmse000132,1
1,Isonicotinic acid,natural abundance,,,1,isonicotinic_acid,,Solute,100,,,mM,,,isonicotinic acid,,2822,bmse000133,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2822,bmse000133,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2822,bmse000133,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2822,bmse000133,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2822,bmse000133,1
1,Ethacrynic acid,natural abundance,,,1,ethacrynic_acid,,Solute,Saturated,,,1,,Merk,ethacrynic acid,L588508-0-43,2844,bmse000134,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2844,bmse000134,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2844,bmse000134,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2844,bmse000134,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2844,bmse000134,1
1,Cyanuric acid,natural abundance,,,1,cyanuric_acid,,Solute,Saturated,,,1,,Aldrich,cyanuric acid,18580-9,2866,bmse000135,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2866,bmse000135,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2866,bmse000135,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2866,bmse000135,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2866,bmse000135,1
1,Itaconate,natural abundance,,,1,itaconic_acid,,Solute,100,,,mM,,E.H.Sargent,itaconic acid,2690,2884,bmse000137,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2884,bmse000137,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2884,bmse000137,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2884,bmse000137,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2884,bmse000137,1
1,Cellobiose,natural abundance,,,1,D_cellobiose,,Solute,100,,,mM,,sigma,Cellobiose,,2905,bmse000138,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,2905,bmse000138,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,2905,bmse000138,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,2905,bmse000138,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,2905,bmse000138,1
1,Cellobiose,natural abundance,,,1,D_cellobiose,,Solute,0.5,,,mM,,sigma,Cellobiose,,2906,bmse000138,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,2906,bmse000138,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,2906,bmse000138,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,2906,bmse000138,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,2906,bmse000138,2
1,Cellobiose,natural abundance,,,1,D_cellobiose,,Solute,2.0,,,mM,,sigma,Cellobiose,,2907,bmse000138,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,2907,bmse000138,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,2907,bmse000138,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,2907,bmse000138,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,2907,bmse000138,3
1,Amygdalin,natural abundance,,,1,amygdalin,,Solute,100,,,mM,,,Amygdalin,,2929,bmse000139,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2929,bmse000139,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2929,bmse000139,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2929,bmse000139,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2929,bmse000139,1
1,D-Glucuronate,natural abundance,,,1,D_glucuronate,,Solute,100,,,mM,,California Foundation for Biochemical research,"D-Glucuronate, Soldium salt",3471,2951,bmse000140,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2951,bmse000140,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2951,bmse000140,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2951,bmse000140,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2951,bmse000140,1
1,"D-Galactono-1,4-lactone",natural abundance,,,1,gamma_D_galactonolactone,,Solute,100,,,mM,,PFANSTBHL,"D-Galactono-1,4-lactone",234,2973,bmse000141,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2973,bmse000141,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2973,bmse000141,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2973,bmse000141,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2973,bmse000141,1
1,"1-Propanaminium, 2-(acetoxy)-3-carboxy-N,N,N-trimethyl-, hydroxide, inner salt, (+-)- (9CI)",natural abundance,,,1,acetylcarnitine,,Solute,100,,,mM,,TOCRIS,(+-)-Acetylcarnitine chloride,0355,2995,bmse000142,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,2995,bmse000142,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,2995,bmse000142,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,2995,bmse000142,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,2995,bmse000142,1
1,N-(3-Amino-4-chlorophenyl)acetamide,natural abundance,,,1,5_acetylamido_2_chloroaniline,,Solute,Saturated,,,1,,Acros,5-Acetylamido-2-chloroaniline,344140050,3017,bmse000143,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3017,bmse000143,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3017,bmse000143,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3017,bmse000143,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3017,bmse000143,1
1,Glycerone,natural abundance,,,1,dihydroxyacetone,,Solute,100,,,mM,,MP Biomedicals,Dihydroxyacetone,100602,3038,bmse000144,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3038,bmse000144,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3038,bmse000144,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3038,bmse000144,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3038,bmse000144,1
1,n-acetyl-L- glutamine,natural abundance,,,1,N_acetyl_L_glutamine,,Solute,100,,,mM,,sigma/aldrich,n-acetyl-L- glutamine,,3059,bmse000145,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,3059,bmse000145,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,3059,bmse000145,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,3059,bmse000145,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,3059,bmse000145,1
1,n-acetyl-L- glutamine,natural abundance,,,1,N_acetyl_L_glutamine,,Solute,0.5,,,mM,,sigma/aldrich,n-acetyl-L- glutamine,,3060,bmse000145,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,3060,bmse000145,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,3060,bmse000145,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,3060,bmse000145,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,3060,bmse000145,2
1,n-acetyl-L- glutamine,natural abundance,,,1,N_acetyl_L_glutamine,,Solute,2.0,,,mM,,sigma/aldrich,n-acetyl-L- glutamine,,3061,bmse000145,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,3061,bmse000145,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,3061,bmse000145,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,3061,bmse000145,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,3061,bmse000145,3
1,Carbamoylmethylaminodiacetic acid,natural abundance,,,1,ADA,,Solute,100,,,mM,,Acros,ADA,228010250,3084,bmse000146,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3084,bmse000146,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3084,bmse000146,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3084,bmse000146,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3084,bmse000146,1
1,"1,5-Dimethyl-2-phenyl-4-aminopyrazoline",natural abundance,,,1,4_aminoantipyrine,,Solute,100,,,mM,,Acros,4-Aminoantipyrine hydrochloride,400630250,3104,bmse000147,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3104,bmse000147,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3104,bmse000147,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3104,bmse000147,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3104,bmse000147,1
1,Diethyl oxalacetate,natural abundance,,,1,diethyl_oxalacetate,,Solute,100,,,mM,,Fluka,Diethyl oxalacetate sodium salt,354129,3125,bmse000148,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3125,bmse000148,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3125,bmse000148,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3125,bmse000148,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3125,bmse000148,1
1,4-Coumarate,natural abundance,,,1,4_hydroxycinnamic_acid,,Solute,100,,,mM,,Aldrich,trans-4-Hydroxycinnamic acid,"H2,320-1",3145,bmse000150,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3145,bmse000150,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3145,bmse000150,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3145,bmse000150,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3145,bmse000150,1
1,alpha-D-Galactose 1-phosphate,natural abundance,,,1,alpha_D_galactose_1_phosphate,,Solute,100,,,mM,,CAL Biochem,alpha-D-Galactose 1-phosphate.K+.H2O,345646,3166,bmse000151,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3166,bmse000151,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3166,bmse000151,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3166,bmse000151,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3166,bmse000151,1
1,N-Methylnicotinate,natural abundance,,,1,trigonelline,,Solute,100,,,mM,,MP Biomedicals,Trigonelline Hydrochloride,157046,3188,bmse000152,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3188,bmse000152,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3188,bmse000152,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3188,bmse000152,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3188,bmse000152,1
1,(1)-(3-Amino-3-carboxypropyl)dimethylsulphonium iodide,natural abundance,,,1,L_methionine_methylsulfonium_iodide,,Solute,100,,,mM,,Acros,L-methionine methylsulfonium iodide,277940050,3210,bmse000153,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3210,bmse000153,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3210,bmse000153,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3210,bmse000153,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3210,bmse000153,1
1,2-Morpholinoethylamine,natural abundance,,,1,4_2_aminoethyl_morpholine,,Solute,100,,,mM,,Acros,4-(2-Aminoethyl)morpholine,400750050,3232,bmse000154,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3232,bmse000154,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3232,bmse000154,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3232,bmse000154,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3232,bmse000154,1
1,Creatinine,natural abundance,,,1,creatinine,,Solute,100,,,mM,,sigma/aldrich,Creatinine,,3253,bmse000155,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,3253,bmse000155,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,3253,bmse000155,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,3253,bmse000155,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,3253,bmse000155,1
1,Creatinine,natural abundance,,,1,creatinine,,Solute,0.5,,,mM,,sigma/aldrich,Creatinine,,3254,bmse000155,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,3254,bmse000155,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,3254,bmse000155,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,3254,bmse000155,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,3254,bmse000155,2
1,Creatinine,natural abundance,,,1,creatinine,,Solute,2.0,,,mM,,sigma/aldrich,Creatinine,,3255,bmse000155,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,3255,bmse000155,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,3255,bmse000155,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,3255,bmse000155,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,3255,bmse000155,3
1,Trimethylacetyl phosphate,natural abundance,,,1,trimethyl_phosphonoacetate,,Solute,100,,,mM,,Acros,trimethyl phosphonoacetate,140230250,3277,bmse000156,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3277,bmse000156,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3277,bmse000156,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3277,bmse000156,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3277,bmse000156,1
1,2-Acetamidopropionic acid,natural abundance,,,1,N_acetyl_L_alanine,,Solute,100,,,mM,,MP Biomedicals,N-Acetyl-L-Alanine,150227,3298,bmse000157,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3298,bmse000157,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3298,bmse000157,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3298,bmse000157,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3298,bmse000157,1
1,Uridine,natural abundance,,,1,uridine,,Solute,100,,,mM,,sigma,Uridine,,3320,bmse000158,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,3320,bmse000158,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,3320,bmse000158,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,3320,bmse000158,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,3320,bmse000158,1
1,Uridine,natural abundance,,,1,uridine,,Solute,0.5,,,mM,,sigma,Uridine,,3321,bmse000158,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,3321,bmse000158,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,3321,bmse000158,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,3321,bmse000158,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,3321,bmse000158,2
1,Uridine,natural abundance,,,1,uridine,,Solute,2.0,,,mM,,sigma,Uridine,,3322,bmse000158,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,3322,bmse000158,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,3322,bmse000158,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,3322,bmse000158,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,3322,bmse000158,3
1,beta-alanine,natural abundance,,,1,beta_alanine,,Solute,100,,,mM,,sigma/aldrich,beta-alanine,,3343,bmse000159,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,3343,bmse000159,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,3343,bmse000159,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,3343,bmse000159,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,3343,bmse000159,1
1,beta-alanine,natural abundance,,,1,beta_alanine,,Solute,0.5,,,mM,,sigma/aldrich,beta-alanine,,3344,bmse000159,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,3344,bmse000159,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,3344,bmse000159,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,3344,bmse000159,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,3344,bmse000159,2
1,beta-alanine,natural abundance,,,1,beta_alanine,,Solute,2.0,,,mM,,sigma/aldrich,beta-alanine,,3345,bmse000159,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,3345,bmse000159,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,3345,bmse000159,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,3345,bmse000159,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,3345,bmse000159,3
1,Sarcosine,natural abundance,,,1,sarcosine,,Solute,100,,,mM,,Acros,Sarcosine Hydrochloride,207430250,3367,bmse000160,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3367,bmse000160,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3367,bmse000160,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3367,bmse000160,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3367,bmse000160,1
1,3-Hydroxybutyrate,,,,1,3_hydroxybutyrate,,Solute,100,,,mM,,sigma/aldrich,3-Hydroxybutyrate,,3388,bmse000161,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3388,bmse000161,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3388,bmse000161,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3388,bmse000161,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3388,bmse000161,1
1,3-Hydroxybutyrate,,,,1,3_hydroxybutyrate,,Solute,0.5,,,mM,,sigma/aldrich,3-Hydroxybutyrate,,3389,bmse000161,2
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3389,bmse000161,2
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3389,bmse000161,2
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3389,bmse000161,2
5,DSS,,,,1,,,Reference,2.5,,,uM,,,,,3389,bmse000161,2
1,3-Hydroxybutyrate,,,,1,3_hydroxybutyrate,,Solute,2.0,,,mM,,sigma/aldrich,3-Hydroxybutyrate,,3390,bmse000161,3
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3390,bmse000161,3
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3390,bmse000161,3
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3390,bmse000161,3
5,DSS,,,,1,,,Reference,10,,,uM,,,,,3390,bmse000161,3
1,L-Ornithine,natural abundance,,,1,L_ornithine,,Solute,100,,,mM,,Adrich,L-Ornithine hydrochloride,0-834-5,3413,bmse000162,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3413,bmse000162,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3413,bmse000162,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3413,bmse000162,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3413,bmse000162,1
1,N-Acetyl-alpha-D-glucosamine 1-phosphate,natural abundance,,,1,N_acetyl_D_glucosamine_1_phosphate,,Solute,100,,,mM,,Sigma,N-Acetyl-alpha-D-glucosamine 1-phosphate disodium salt,A-2142,3434,bmse000163,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3434,bmse000163,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3434,bmse000163,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3434,bmse000163,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3434,bmse000163,1
1,D-Xylonate,natural abundance,,,1,D_xylonate_cadmium,,Solute,Saturated,,,1,,,D-Xylonate cadmium,,3456,bmse000166,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3456,bmse000166,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3456,bmse000166,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3456,bmse000166,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3456,bmse000166,1
1,"(R,R)-Tartaric acid",natural abundance,,,1,L_tartaric_acid,,Solute,100,,,mM,,Aldrich,L-Tartaric acid,"25,138-0",3478,bmse000167,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3478,bmse000167,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3478,bmse000167,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3478,bmse000167,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3478,bmse000167,1
1,Acetylcholine chloride,natural abundance,,,1,acetylcholine,,Solute,100,,,mM,,Acros,Acetylcholine chloride,159170050,3500,bmse000168,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3500,bmse000168,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3500,bmse000168,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3500,bmse000168,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3500,bmse000168,1
1,(S)-2-Amino-4-(methylseleno)butanoic acid,natural abundance,,,1,L_selenomethionine,,Solute,100,,,mM,,Acros,L(+)-Selenomethionine,259962500,3521,bmse000169,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3521,bmse000169,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3521,bmse000169,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3521,bmse000169,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3521,bmse000169,1
1,"L(-)-Glutathione, oxidized",natural abundance,,,1,L_glutathione_oxidized,,Solute,100,,,mM,,sigma,"L(-)-Glutathione, oxidized",,3543,bmse000170,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,3543,bmse000170,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,3543,bmse000170,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,3543,bmse000170,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,3543,bmse000170,1
1,"L(-)-Glutathione, oxidized",natural abundance,,,1,L_glutathione_oxidized,,Solute,0.5,,,mM,,sigma,"L(-)-Glutathione, oxidized",,3544,bmse000170,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,3544,bmse000170,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,3544,bmse000170,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,3544,bmse000170,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,3544,bmse000170,2
1,"L(-)-Glutathione, oxidized",natural abundance,,,1,L_glutathione_oxidized,,Solute,2.0,,,mM,,sigma,"L(-)-Glutathione, oxidized",,3545,bmse000170,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,3545,bmse000170,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,3545,bmse000170,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,3545,bmse000170,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,3545,bmse000170,3
1,(Aminophenylmethyl)phosphonic acid,natural abundance,,,1,1_amino_1_phenylmethyl_phosphonic_acid,,Solute,100,,,mM,,Acros,(1-amino-1-phenylmethyl)phosphonic acid,344910010,3566,bmse000171,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3566,bmse000171,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3566,bmse000171,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3566,bmse000171,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3566,bmse000171,1
1,L-Kynurenine,natural abundance,,,1,L_kynurenine,,Solute,100,,,mM,,MP Biomedicals,L-Kynurenine Sulfate,102126,3587,bmse000172,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3587,bmse000172,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3587,bmse000172,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3587,bmse000172,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3587,bmse000172,1
1,4-Hydroxyphenylethanol,natural abundance,,,1,4_hydroxyphenethyl_alcohol,,Solute,100,,,mM,,Acros,4-Hydroxyphenethyl alcohol,182500050,3609,bmse000173,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3609,bmse000173,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3609,bmse000173,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3609,bmse000173,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3609,bmse000173,1
1,5-Acetamido-2-nitrobenzoic acid,natural abundance,,,1,5_acetylamino_2_nitrobenzoic_acid,,Solute,100,,,mM,,Maybridge,5-(acetylamino)-2-nitrobenzoic acid,,3630,bmse000174,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3630,bmse000174,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3630,bmse000174,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3630,bmse000174,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3630,bmse000174,1
1,IMP,natural abundance,,,1,inosine_5_monophosphate,,Solute,100,,,mM,,Acros,"Inosine 5'-monophosphate, disodium salt hydrate",226260050,3651,bmse000175,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3651,bmse000175,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3651,bmse000175,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3651,bmse000175,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3651,bmse000175,1
1,"1,3,4-THIADIAZOLE, 2-AMINO-5-ETHYL-",natural abundance,,,1,2_amino_5_ethyl_1_3_4_thiadiazole,,Solute,Saturated,,,1,,Acros,"2-Amino-5-ethyl-1,3,4-thiadiazole",188480050,3673,bmse000176,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3673,bmse000176,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3673,bmse000176,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3673,bmse000176,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3673,bmse000176,1
1,Indole-3-acetate,natural abundance,,,1,indole_3_acetic_acid,,Solute,Saturated,,,1,,MP Biomedicals,Indole-3-Acetic Acid,102037,3693,bmse000177,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3693,bmse000177,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3693,bmse000177,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3693,bmse000177,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3693,bmse000177,1
1,1-Naphthoic acid,natural abundance,,,1,alpha_naphthoic_acid,,Solute,100,,,mM,,Eastman kodak,alpha-naphthoic acid,1774,3715,bmse000178,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3715,bmse000178,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3715,bmse000178,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3715,bmse000178,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3715,bmse000178,1
1,Propanoate,natural abundance,,,1,propionic_acid,,Solute,100,,,mM,,Acros,"Propionic acid, sodium salt",149010250,3736,bmse000179,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3736,bmse000179,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3736,bmse000179,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3736,bmse000179,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3736,bmse000179,1
1,Cytosine,natural abundance,,,1,cytosine,,Solute,Saturated,,,1,,Acros,Cytosine,161760010,3757,bmse000180,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3757,bmse000180,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3757,bmse000180,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3757,bmse000180,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3757,bmse000180,1
1,Ascorbate,natural abundance,,,1,L-ascorbate,,Solute,100,,,mM,,Sigma,(+)-Sodium L-ascorbate,,3778,bmse000182,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3778,bmse000182,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3778,bmse000182,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3778,bmse000182,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3778,bmse000182,1
1,Succinic acid,natural abundance,,,1,succinic_acid,,Solute,100,,,mM,,sigma/aldrich,Succinic acid,,3800,bmse000183,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,3800,bmse000183,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,3800,bmse000183,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,3800,bmse000183,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,3800,bmse000183,1
1,Succinic acid,natural abundance,,,1,succinic_acid,,Solute,0.5,,,mM,,sigma/aldrich,Succinic acid,,3801,bmse000183,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,3801,bmse000183,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,3801,bmse000183,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,3801,bmse000183,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,3801,bmse000183,2
1,Succinic acid,natural abundance,,,1,succinic_acid,,Solute,2.0,,,mM,,sigma/aldrich,Succinic acid,,3802,bmse000183,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,3802,bmse000183,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,3802,bmse000183,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,3802,bmse000183,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,3802,bmse000183,3
1,Glycerol,natural abundance,,,1,glycerol,,Solute,100,,,mM,,sigma,Glycerol,,3823,bmse000184,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,3823,bmse000184,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,3823,bmse000184,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,3823,bmse000184,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,3823,bmse000184,1
1,Glycerol,natural abundance,,,1,glycerol,,Solute,0.5,,,mM,,sigma,Glycerol,,3824,bmse000184,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,3824,bmse000184,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,3824,bmse000184,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,3824,bmse000184,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,3824,bmse000184,2
1,Glycerol,natural abundance,,,1,glycerol,,Solute,2.0,,,mM,,sigma,Glycerol,,3825,bmse000184,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,3825,bmse000184,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,3825,bmse000184,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,3825,bmse000184,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,3825,bmse000184,3
1,Glutathione reduced,natural abundance,,,1,L_glutathione_reduced,,Solute,100,,,mM,,sigma/aldrich,Glutathione reduced,,3846,bmse000185,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,3846,bmse000185,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,3846,bmse000185,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,3846,bmse000185,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,3846,bmse000185,1
1,Glutathione reduced,natural abundance,,,1,L_glutathione_reduced,,Solute,0.5,,,mM,,sigma/aldrich,Glutathione reduced,,3847,bmse000185,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,3847,bmse000185,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,3847,bmse000185,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,3847,bmse000185,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,3847,bmse000185,2
1,Glutathione reduced,natural abundance,,,1,L_glutathione_reduced,,Solute,2.0,,,mM,,sigma/aldrich,Glutathione reduced,,3848,bmse000185,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,3848,bmse000185,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,3848,bmse000185,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,3848,bmse000185,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,3848,bmse000185,3
1,Uracil,natural abundance,,,1,uracil,,Solute,saturated solution,,,mM,,sigma,Uracil,,3872,bmse000187,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,3872,bmse000187,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,3872,bmse000187,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,3872,bmse000187,1
5,DSS,,,,,,,Reference,1,,,%,,,,,3872,bmse000187,1
1,Udp acetylglucosamine,natural abundance,,,1,uridine_5_diphospho_N_acetlyglucosamine,,Solute,100,,,mM,,Sigma,Uridine 5'-Diphospho-N-Acetlyglucosamine disodium salt,035K7031,3892,bmse000188,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3892,bmse000188,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3892,bmse000188,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3892,bmse000188,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3892,bmse000188,1
1,D-Glucosamine 6-phosphate,natural abundance,,,1,D_glucosamine_6_phosphate,,Solute,100,,,mM,,Sigma,D-Glucosamine 6-phosphate,101K7015,3912,bmse000189,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3912,bmse000189,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3912,bmse000189,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3912,bmse000189,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3912,bmse000189,1
1,Cytidine,natural abundance,,,1,cytidine,,Solute,100,,,mM,,sigma/aldrich,Cytidine,,3934,bmse000190,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,3934,bmse000190,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,3934,bmse000190,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,3934,bmse000190,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,3934,bmse000190,1
1,Cytidine,natural abundance,,,1,cytidine,,Solute,0.5,,,mM,,sigma/aldrich,Cytidine,,3935,bmse000190,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,3935,bmse000190,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,3935,bmse000190,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,3935,bmse000190,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,3935,bmse000190,2
1,Cytidine,natural abundance,,,1,cytidine,,Solute,2.0,,,mM,,sigma/aldrich,Cytidine,,3936,bmse000190,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,3936,bmse000190,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,3936,bmse000190,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,3936,bmse000190,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,3936,bmse000190,3
1,Acetate,natural abundance,,,1,acetic_acid,,Solute,100,,,mM,,Sigma,Acetic Acid,023K0075,3959,bmse000191,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3959,bmse000191,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3959,bmse000191,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3959,bmse000191,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3959,bmse000191,1
1,Acetate,natural abundance,,,1,acetic_acid,,Solute,0.5,,,mM,,Sigma,Acetic Acid,023K0075,3960,bmse000191,2
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3960,bmse000191,2
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3960,bmse000191,2
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3960,bmse000191,2
5,DSS,,,,1,,,Reference,2.5,,,uM,,,,,3960,bmse000191,2
1,Acetate,natural abundance,,,1,acetic_acid,,Solute,2.0,,,mM,,Sigma,Acetic Acid,023K0075,3961,bmse000191,3
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3961,bmse000191,3
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3961,bmse000191,3
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3961,bmse000191,3
5,DSS,,,,1,,,Reference,10,,,uM,,,,,3961,bmse000191,3
1,sn-Glycerol 3-phosphate,natural abundance,,,1,DL_alpha_glycerol_phosphate,,Solute,100,,,mM,,Fluka,DL-alpha-Glycerol phosphate Disodium salt Hexahydrate,450880,3984,bmse000193,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,3984,bmse000193,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,3984,bmse000193,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,3984,bmse000193,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,3984,bmse000193,1
1,1-ARGININE GLUTAMATE,natural abundance,,,1,L_arginine_L_glutamate,,Solute,100,,,mM,,Sigma Aldrich,L-Arginine L-Glutamate,S358053,4006,bmse000194,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4006,bmse000194,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4006,bmse000194,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4006,bmse000194,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4006,bmse000194,1
1,N-Acetylornithine,natural abundance,,,1,N_alpha_acetyl_DL_ornithine,,Solute,100,,,mM,,Sigma Aldrich,N(alpha)-Acetyl-DL-Ornithine,S776874,4028,bmse000195,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4028,bmse000195,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4028,bmse000195,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4028,bmse000195,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4028,bmse000195,1
1,Methyl-N-acetylglucosamine,natural abundance,,,1,methyl_N_acetyl_alpha_D_glucosaminide,,Solute,100,,,mM,,Sigma,Methyl N-acetyl-alpha-D-glucosaminide,094K1696,4050,bmse000196,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4050,bmse000196,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4050,bmse000196,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4050,bmse000196,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4050,bmse000196,1
1,6-Phospho-D-gluconate,natural abundance,,,1,6_phosphogluconic_acid,,Solute,100,,,mM,,Sigma,6-Phosphogluconic acid trisodium salt,044K7004,4072,bmse000198,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4072,bmse000198,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4072,bmse000198,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4072,bmse000198,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4072,bmse000198,1
1,2-Methylmaleate,natural abundance,,,1,citraconic_acid,,Solute,100,,,mM,,,citraconic acid,,4094,bmse000199,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4094,bmse000199,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4094,bmse000199,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4094,bmse000199,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4094,bmse000199,1
1,Homogentisate,natural abundance,,,1,homogentisic_acid,,Solute,100,,,mM,,,homogentisic acid,,4116,bmse000200,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4116,bmse000200,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4116,bmse000200,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4116,bmse000200,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4116,bmse000200,1
1,Kanamycin A,natural abundance,,,1,kanamycin,,Solute,100,,,mM,,Sigma,Kanamycin,112K1072,4138,bmse000201,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4138,bmse000201,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4138,bmse000201,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4138,bmse000201,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4138,bmse000201,1
1,HEPES,natural abundance,,,1,HEPES,,Solute,100,,,mM,,sigma,HEPES,,4161,bmse000202,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,4161,bmse000202,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,4161,bmse000202,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,4161,bmse000202,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,4161,bmse000202,1
1,HEPES,natural abundance,,,1,HEPES,,Solute,0.5,,,mM,,sigma,HEPES,,4162,bmse000202,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,4162,bmse000202,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,4162,bmse000202,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,4162,bmse000202,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,4162,bmse000202,2
1,HEPES,natural abundance,,,1,HEPES,,Solute,2.0,,,mM,,sigma,HEPES,,4163,bmse000202,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,4163,bmse000202,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,4163,bmse000202,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,4163,bmse000202,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,4163,bmse000202,3
1,Formate,natural abundance,,,1,formate,,Solute,100,,,mM,,Sigma,Sodium Formate,107H0937,4183,bmse000203,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4183,bmse000203,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4183,bmse000203,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4183,bmse000203,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4183,bmse000203,1
1,D-Ribose 5-phosphate,natural abundance,,,1,D_ribose_5_phosphate,,Solute,100,,,mM,,Sigma,D-Ribose 5-phosphate disodium salt hydrate,055K7005,4205,bmse000204,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4205,bmse000204,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4205,bmse000204,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4205,bmse000204,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4205,bmse000204,1
1,N-acetyl-D-glucosamine-6-phosphate,natural abundance,,,1,N_acetyl_D_glucosamine_6_phosphate,,Solute,100,,,mM,,Sigma,N-Acetyl-D-glucosamine 6-phosphate disodium salt,054K7024,4226,bmse000205,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4226,bmse000205,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4226,bmse000205,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4226,bmse000205,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4226,bmse000205,1
1,Caffeine,natural abundance,,,1,caffeine,,Solute,Saturated,,,1,,Sigma,Caffeine,C-0750,4248,bmse000206,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4248,bmse000206,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4248,bmse000206,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4248,bmse000206,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4248,bmse000206,1
1,Tryptamine,natural abundance,,,1,tryptamine,,Solute,Saturated,,,1,,Sigma,Tryptamine,T-9511,4270,bmse000207,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4270,bmse000207,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4270,bmse000207,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4270,bmse000207,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4270,bmse000207,1
1,Lactic Acid,natural abundance,,,1,L_lactic_acid,,Solute,100,,,mM,,sigma,L-(+)-Lactic acid,,4292,bmse000208,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,4292,bmse000208,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,4292,bmse000208,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,4292,bmse000208,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,4292,bmse000208,1
1,Lactic Acid,natural abundance,,,1,L_lactic_acid,,Solute,0.5,,,mM,,sigma,L-(+)-Lactic acid,,4293,bmse000208,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,4293,bmse000208,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,4293,bmse000208,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,4293,bmse000208,2
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,4293,bmse000208,2
1,Lactic Acid,natural abundance,,,1,L_lactic_acid,,Solute,2.0,,,mM,,sigma,L-(+)-Lactic acid,,4294,bmse000208,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,4294,bmse000208,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,4294,bmse000208,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,4294,bmse000208,3
5,DSS,,,,,,,Reference,0.002,,,%,,,,,4294,bmse000208,3
1,D-Citrulline,natural abundance,,,1,D_citrulline,,Solute,100,,,mM,,Fluka,D-Citrulline,1191585,4314,bmse000209,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4314,bmse000209,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4314,bmse000209,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4314,bmse000209,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4314,bmse000209,1
1,dGTP,natural abundance,,,1,2_deoxyguanosine_5_triphosphate,,Solute,Saturated,,,1,,Fluka,2'-Deoxyguanosine 5'-triphosphate Dilithium salt,22705203,4335,bmse000210,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4335,bmse000210,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4335,bmse000210,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4335,bmse000210,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4335,bmse000210,1
1,Levocarnitine,natural abundance,,,1,L_carnitine,,Solute,100,,,mM,,Acros,L(-)-Carnitine,241040100,4356,bmse000211,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4356,bmse000211,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4356,bmse000211,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4356,bmse000211,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4356,bmse000211,1
1,Maleic acid,natural abundance,,,1,maleic_acid,,Solute,100,,,mM,,Sigma,Maleic Acid,39H5449,4377,bmse000212,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4377,bmse000212,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4377,bmse000212,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4377,bmse000212,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4377,bmse000212,1
1,alpha-L-Arabinose,natural abundance,,,1,L_arabinose,,Solute,100,,,mM,,Sigma,L-(+)-Arabinose,015K0192,4400,bmse000213,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4400,bmse000213,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4400,bmse000213,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4400,bmse000213,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4400,bmse000213,1
1,D-Galacturonate,natural abundance,,,1,D_galacturonic_acid,,Solute,100,,,mM,,Eastman Kodak,D-Galacturonic Acid,4607,4422,bmse000216,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4422,bmse000216,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4422,bmse000216,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4422,bmse000216,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4422,bmse000216,1
1,"Pyridine-2,3-dicarboxylate",natural abundance,,,1,quinolinic_acid,,Solute,100,,,mM,,Eastman Kodak,quinolinic acid,2073,4444,bmse000219,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4444,bmse000219,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4444,bmse000219,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4444,bmse000219,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4444,bmse000219,1
1,Phenylacetic acid,natural abundance,,,1,phenylacetic_acid,,Solute,100,,,mM,,Aldrich,phenylacetic acid,"p1,622-1",4466,bmse000220,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4466,bmse000220,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4466,bmse000220,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4466,bmse000220,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4466,bmse000220,1
1,Raffinose,natural abundance,,,1,raffinose,,Solute,100,,,mM,,Eastman Kodak,raffinose hydrate,2425,4488,bmse000221,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4488,bmse000221,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4488,bmse000221,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4488,bmse000221,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4488,bmse000221,1
1,Serine,natural abundance,,,1,DL_serine,,Solute,100,,,mM,,Sigma,DL-Serine,S-4375,4510,bmse000222,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4510,bmse000222,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4510,bmse000222,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4510,bmse000222,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4510,bmse000222,1
1,4-Nitrophenol,natural abundance,,,1,4_nitrophenol,,Solute,100,,,mM,,Adrich,4-Nitrophenol,"13,023-0",4532,bmse000223,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4532,bmse000223,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4532,bmse000223,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4532,bmse000223,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4532,bmse000223,1
1,Trimethylamine,natural abundance,,,1,trimethylamine,,Solute,100,,,mM,,Fluka,Trimethylamine hydrochloride,415267/1,4553,bmse000224,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4553,bmse000224,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4553,bmse000224,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4553,bmse000224,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4553,bmse000224,1
1,Glyceraldehyde,natural abundance,,,1,D_L_glyceraldehyde,,Solute,100,,,mM,,Adrich,"D,L-Glyceraldehyde",083017,4574,bmse000225,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4574,bmse000225,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4574,bmse000225,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4574,bmse000225,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4574,bmse000225,1
1,FAD,natural abundance,,,1,FAD,,Solute,100,,,mM,,Sigma,"FAD, Disodium salt",14C-2600,4595,bmse000226,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4595,bmse000226,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4595,bmse000226,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4595,bmse000226,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4595,bmse000226,1
1,Biotin,natural abundance,,,1,biotin,,Solute,100,,,mM,,Aldrich,(+)-Biotin,07112KY,4616,bmse000227,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4616,bmse000227,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4616,bmse000227,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4616,bmse000227,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4616,bmse000227,1
1,D-Galacturonate,natural abundance,,,1,polygalacturonic_acid,,Solute,100,,,mM,,Eastman Kodak,Polygalacturonic acid,P4429,4639,bmse000228,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4639,bmse000228,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4639,bmse000228,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4639,bmse000228,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4639,bmse000228,1
1,"D-Glucono-1,5-lactone",natural abundance,,,1,D_glucono_1_5_lactone,,Solute,100,,,mM,,Sigma,"D-Glucono-1,5-lactone",G4750,4661,bmse000230,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4661,bmse000230,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4661,bmse000230,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4661,bmse000230,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4661,bmse000230,1
1,N-Acetyl-D-glucosamine,natural abundance,,,1,N_acetyl_D_glucosamine,,Solute,100,,,mM,,Sigma,N-acetyl-D-glucosamine,A-8625,4683,bmse000231,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4683,bmse000231,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4683,bmse000231,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4683,bmse000231,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4683,bmse000231,1
1,Glycogen,natural abundance,,,1,glycogen,,Solute,100,,,mM,,Sigma,Glycogen (from oysters),G8751,4705,bmse000232,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4705,bmse000232,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4705,bmse000232,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4705,bmse000232,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4705,bmse000232,1
1,Melibiose,natural abundance,,,1,melibiose,,Solute,100,,,mM,,MANN,alpha-D (+) Melibiose monohydrate,1152,4726,bmse000233,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4726,bmse000233,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4726,bmse000233,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4726,bmse000233,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4726,bmse000233,1
1,"L-Gulono-1,4-lactone",natural abundance,,,1,L_gulonolactone,,Solute,100,,,mM,,Nitritional Biochemical,L-Gulonolactone,,4747,bmse000235,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4747,bmse000235,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4747,bmse000235,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4747,bmse000235,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4747,bmse000235,1
1,D-Alanine,natural abundance,,,1,D_alanine,,Solute,100,,,mM,,Sigma,D - Alanine,A-7377,4769,bmse000236,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4769,bmse000236,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4769,bmse000236,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4769,bmse000236,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4769,bmse000236,1
1,L-Pipecolate,natural abundance,,,1,DL_pipecolic_acid,,Solute,100,,,mM,,sigma,dl-pipecolic acid Hcl,p-1393,4790,bmse000237,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4790,bmse000237,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4790,bmse000237,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4790,bmse000237,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4790,bmse000237,1
1,(S)-Malate,natural abundance,,,1,L_malic_acid,,Solute,100,,,mM,,Mann,l-malic acid,3465,4812,bmse000238,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4812,bmse000238,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4812,bmse000238,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4812,bmse000238,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4812,bmse000238,1
1,D-Glucarate,natural abundance,,,1,D_saccharate,,Solute,100,,,mM,,Nitritional Biochemical,"D-Saccharate, potassium hydrogen",,4834,bmse000239,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4834,bmse000239,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4834,bmse000239,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4834,bmse000239,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4834,bmse000239,1
1,Stachyose,natural abundance,,,1,stachyose,,Solute,100,,,mM,,Nitritional Biochemical,Stachyose,6576,4856,bmse000240,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4856,bmse000240,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4856,bmse000240,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4856,bmse000240,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4856,bmse000240,1
1,"N,N-Dimethylglycine",natural abundance,,,1,N_N_dimethylglycine,,Solute,100,,,mM,,Acros,"N,N-Dimethylglycine hydrochloride",204660050,4878,bmse000241,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4878,bmse000241,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4878,bmse000241,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4878,bmse000241,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4878,bmse000241,1
1,2-Hydroxyethanesulfonate,natural abundance,,,1,isethionic_acid,,Solute,100,,,mM,,Acros,"Isethionic acid, potassium salt",412630050,4899,bmse000242,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4899,bmse000242,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4899,bmse000242,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4899,bmse000242,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4899,bmse000242,1
1,Tyramine,natural abundance,,,1,tyramine,,Solute,100,,,mM,,sigma/aldrich,Tyramine hydrochloride,,4920,bmse000243,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,4920,bmse000243,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,4920,bmse000243,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,4920,bmse000243,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,4920,bmse000243,1
1,Tyramine,natural abundance,,,1,tyramine,,Solute,0.5,,,mM,,Acros,Tyramine hydrochloride,422380050,4921,bmse000243,2
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4921,bmse000243,2
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4921,bmse000243,2
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4921,bmse000243,2
5,DSS,,,,1,,,Reference,0.0005,,,%,,,,,4921,bmse000243,2
1,Tyramine,natural abundance,,,1,tyramine,,Solute,2.0,,,mM,,Acros,Tyramine hydrochloride,422380050,4922,bmse000243,3
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4922,bmse000243,3
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4922,bmse000243,3
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4922,bmse000243,3
5,DSS,,,,1,,,Reference,0.002,,,%,,,,,4922,bmse000243,3
1,Thymidine,natural abundance,,,1,thymidine,,Solute,100,,,mM,,P-L Biochemicals,thymidine,5012,4943,bmse000244,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4943,bmse000244,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4943,bmse000244,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4943,bmse000244,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4943,bmse000244,1
1,Glycolate,natural abundance,,,1,glycolate,,Solute,100,,,mM,,Acros,Sodium glycolate,351570250,4965,bmse000245,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4965,bmse000245,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4965,bmse000245,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4965,bmse000245,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4965,bmse000245,1
1,Carnosine,natural abundance,,,1,L_carnosine,,Solute,100,,,mM,,Acros,L-carnosine,208170050,4986,bmse000246,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,4986,bmse000246,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,4986,bmse000246,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,4986,bmse000246,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,4986,bmse000246,1
1,D-Glucosamine,natural abundance,,,1,D_glucosamine,,Solute,100,,,mM,,Acros,D-Glucosamine hydrochloride,119900100,5008,bmse000247,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5008,bmse000247,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5008,bmse000247,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5008,bmse000247,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5008,bmse000247,1
1,"1,3-DIMETHYLUREA",natural abundance,,,1,1_3_dimethylurea,,Solute,100,,,mM,,Acros,"1,3-Dimethylurea",116910050,5029,bmse000248,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5029,bmse000248,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5029,bmse000248,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5029,bmse000248,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5029,bmse000248,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5648,bmse000279,1
1,GABA methyl ester,natural abundance,,,1,methyl_4_aminobutyrate,,Solute,100,,,mM,,Fluka,Methyl 4-aminobutyrate hydrochloride,16502,5052,bmse000249,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5052,bmse000249,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5052,bmse000249,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5052,bmse000249,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5052,bmse000249,1
1,dAMP,natural abundance,,,1,dAMP,,Solute,Saturated,,,1,,Sigma,dAMP,D5875,5073,bmse000250,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5073,bmse000250,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5073,bmse000250,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5073,bmse000250,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5073,bmse000250,1
1,Salicylate,natural abundance,,,1,Salicylate,,Solute,100,,,mM,,Mallinckrodt,Salicylate,2020KAAA,5095,bmse000252,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5095,bmse000252,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5095,bmse000252,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5095,bmse000252,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5095,bmse000252,1
1,dADP,natural abundance,,,1,dADP,,Solute,100,,,mM,,P-L Biochemicals,dADP Potassium salt,1788,5116,bmse000253,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5116,bmse000253,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5116,bmse000253,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5116,bmse000253,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5116,bmse000253,1
1,D-Fructose 1-phosphate,natural abundance,,,1,D_Fructose_1_phosphate,,Solute,100,,,mM,,Sigma,D-Fructose 1-phosphate,F1127,5134,bmse000254,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5134,bmse000254,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5134,bmse000254,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5134,bmse000254,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5134,bmse000254,1
1,ITP,natural abundance,,,1,ITP,,Solute,100,,,mM,,P-L Biochemicals,ITP Sodium salt,526001,5156,bmse000255,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5156,bmse000255,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5156,bmse000255,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5156,bmse000255,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5156,bmse000255,1
1,Formaldehyde,natural abundance,,,1,Formaldehyde,,Solute,100,,,mM,,,Formaldehyde,,5177,bmse000256,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5177,bmse000256,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5177,bmse000256,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5177,bmse000256,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5177,bmse000256,1
1,FMN,natural abundance,,,1,FMN,,Solute,100,,,mM,,Sigma,FMN,4110,5200,bmse000257,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5200,bmse000257,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5200,bmse000257,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5200,bmse000257,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5200,bmse000257,1
1,Glycolaldehyde,natural abundance,,,1,Glycolaldehyde,,Solute,100,,,mM,,Sigma,Glycolaldehyde,G9376,5221,bmse000258,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5221,bmse000258,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5221,bmse000258,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5221,bmse000258,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5221,bmse000258,1
1,4-Hydroxybenzaldehyde,natural abundance,,,1,4_Hydroxybenzaldehyde,,Solute,Saturated,,,1,,Aldrich,4-Hydroxybenzaldehyde,"14,408-8",5242,bmse000259,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5242,bmse000259,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5242,bmse000259,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5242,bmse000259,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5242,bmse000259,1
1,Nicotinamide D-ribonucleotide,natural abundance,,,1,Nicotinamide_D_ribonucleotide,,Solute,Saturated,,,mM,,Sigma,"beta Nicotinamide mononucleotide, reduced form",N3626,5264,bmse000260,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5264,bmse000260,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5264,bmse000260,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5264,bmse000260,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5264,bmse000260,1
1,Acetyl phosphate,natural abundance,,,1,Acetyl_phosphate,,Solute,100,,,mM,,Sigma,"Acetyl phosphate lithium, potassium salt",A-0262,5284,bmse000261,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5284,bmse000261,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5284,bmse000261,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5284,bmse000261,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5284,bmse000261,1
1,3-(4-Hydroxyphenyl)pyruvate,natural abundance,,,1,3_4_Hydroxyphenyl_pyruvate,,Solute,100,,,mM,,Aldrich,3-(4-Hydroxyphenyl)pyruvate,"11,428-6",5305,bmse000262,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5305,bmse000262,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5305,bmse000262,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5305,bmse000262,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5305,bmse000262,1
1,NADP+,natural abundance,,,1,NADP,,Solute,saturated,,,mM,,Sigma,NADP,N-3886,5325,bmse000263,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5325,bmse000263,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5325,bmse000263,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5325,bmse000263,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5325,bmse000263,1
1,4-Nitrophenyl phosphate,natural abundance,,,1,4_Nitrophenyl_phosphate,,Solute,saturation,,,mM,,CAL Biochem,p-Nitrophenyl phosphate,30139,5346,bmse000264,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5346,bmse000264,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5346,bmse000264,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5346,bmse000264,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5346,bmse000264,1
1,4-Nitrocatechol,natural abundance,,,1,4_Nitrocatechol,,Solute,100,,,mM,,Aldrich,4-Nitrocatechol,"N1,555-3",5368,bmse000265,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5368,bmse000265,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5368,bmse000265,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5368,bmse000265,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5368,bmse000265,1
1,UDP,natural abundance,,,1,UDP,,Solute,100,,,mM,,P-L Biochemicals,UDP Sodium salt,111001,5390,bmse000266,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5390,bmse000266,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5390,bmse000266,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5390,bmse000266,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5390,bmse000266,1
1,Formamide,natural abundance,,,1,Formamide,,Solute,100,,,mM,,Aldrich,Formamide,"29,587",5411,bmse000267,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5411,bmse000267,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5411,bmse000267,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5411,bmse000267,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5411,bmse000267,1
1,(R)-Lactate,natural abundance,,,1,R_Lactate,,Solute,100,,,mM,,Sigma,(R)-Lactate lithium salt,L-1000,5434,bmse000269,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5434,bmse000269,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5434,bmse000269,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5434,bmse000269,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5434,bmse000269,1
1,GDP,natural abundance,,,1,GDP,,Solute,100,,,mM,,Sigma,GDP Sodium salt,G-7127,5455,bmse000270,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5455,bmse000270,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5455,bmse000270,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5455,bmse000270,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5455,bmse000270,1
1,CoA,natural abundance,,,1,CoA,,Solute,Saturated,,,mM,,Sigma,CoA,C-4282,5476,bmse000271,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5476,bmse000271,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5476,bmse000271,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5476,bmse000271,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5476,bmse000271,1
1,CDP,natural abundance,,,1,CDP,,Solute,saturation,,,mM,,P-L Biochemicals,CDP sodium salt,213001,5495,bmse000272,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5495,bmse000272,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5495,bmse000272,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5495,bmse000272,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5495,bmse000272,1
1,D-Aspartate,natural abundance,,,1,D_Aspartate,,Solute,100,,,mM,,Sigma,D Aspartic acid,A8881,5517,bmse000273,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5517,bmse000273,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5517,bmse000273,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5517,bmse000273,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5517,bmse000273,1
1,Thiamin,natural abundance,,,1,Thiamin,,Solute,100,,,mM,,Sigma,Thiamin,T4625,5539,bmse000274,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5539,bmse000274,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5539,bmse000274,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5539,bmse000274,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5539,bmse000274,1
1,"D-Fructose 2,6-bisphosphate",natural abundance,,,1,D_Fructose_2_6_bisphosphate,,Solute,100,,,mM,,Sigma,"D-Fructose 2,6-bisphosphate",F7446,5560,bmse000275,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5560,bmse000275,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5560,bmse000275,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5560,bmse000275,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5560,bmse000275,1
1,Ethanolamine,natural abundance,,,1,Ethanolamine,,Solute,100,,,mM,,aldrich/sigma,Ethanolamine,,5582,bmse000276,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,5582,bmse000276,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,5582,bmse000276,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,5582,bmse000276,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,5582,bmse000276,1
1,Ethanolamine,natural abundance,,,1,Ethanolamine,,Solute,0.5,,,mM,,aldrich/sigma,Ethanolamine,,5583,bmse000276,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,5583,bmse000276,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,5583,bmse000276,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,5583,bmse000276,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,5583,bmse000276,2
1,Ethanolamine,natural abundance,,,1,Ethanolamine,,Solute,2.0,,,mM,,aldrich/sigma,Ethanolamine,,5584,bmse000276,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,5584,bmse000276,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,5584,bmse000276,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,5584,bmse000276,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,5584,bmse000276,3
1,CTP,natural abundance,,,1,CTP,,Solute,saturation,,,mM,,Sigma,CTP,C1546,5605,bmse000277,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5605,bmse000277,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5605,bmse000277,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5605,bmse000277,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5605,bmse000277,1
1,D-Ribulose 5-phosphate,natural abundance,,,1,D_Ribulose_5_phosphate,,Solute,100,,,mM,,Sigma,D-Ribose 5-phosphate,R-7750,5627,bmse000278,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5627,bmse000278,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5627,bmse000278,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5627,bmse000278,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5627,bmse000278,1
1,Urocanate,natural abundance,,,1,Urocanate,,Solute,100,,,mM,,Aldrich,Urocanate,"85,979-6",5648,bmse000279,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5648,bmse000279,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5648,bmse000279,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5648,bmse000279,1
1,UMP,natural abundance,,,1,UMP,,Solute,100,,,mM,,,UMP,,5669,bmse000280,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5669,bmse000280,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5669,bmse000280,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5669,bmse000280,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5669,bmse000280,1
1,Nicotinamide,natural abundance,,,1,Nicotinamide,,Solute,100,,,mM,,Aldrich,Nicotinamide,"24,020-6",5690,bmse000281,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5690,bmse000281,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5690,bmse000281,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5690,bmse000281,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5690,bmse000281,1
1,DL-alanine,natural abundance,,,1,DL_Alanine,,Solute,100,,,mM,,sigma/aldrich,DL-alanine,,5711,bmse000282,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,5711,bmse000282,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,5711,bmse000282,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,5711,bmse000282,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,5711,bmse000282,1
1,DL-alanine,natural abundance,,,1,DL_Alanine,,Solute,0.5,,,mM,,sigma/aldrich,DL-alanine,,5712,bmse000282,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,5712,bmse000282,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,5712,bmse000282,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,5712,bmse000282,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,5712,bmse000282,2
1,DL-alanine,natural abundance,,,1,DL_Alanine,,Solute,2.0,,,mM,,sigma/aldrich,DL-alanine,,5713,bmse000282,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,5713,bmse000282,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,5713,bmse000282,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,5713,bmse000282,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,5713,bmse000282,3
1,Orotate,natural abundance,,,1,Orotate,,Solute,Saturated,,,1,,Aldrich,Orotate monohydrate,0-840-2,5731,bmse000283,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5731,bmse000283,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5731,bmse000283,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5731,bmse000283,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5731,bmse000283,1
1,Benzonitrile,natural abundance,,,1,Benzonitrile,,Solute,100,,,mM,,Aldrich,Benzonitrile,"29,409-8",5752,bmse000284,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5752,bmse000284,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5752,bmse000284,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5752,bmse000284,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5752,bmse000284,1
1,Choline,natural abundance,,,1,Choline,,Solute,100,,,mM,,sigma/aldrich,Choline,,5774,bmse000285,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,5774,bmse000285,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,5774,bmse000285,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,5774,bmse000285,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,5774,bmse000285,1
1,Choline,natural abundance,,,1,Choline,,Solute,0.5,,,mM,,sigma/aldrich,Choline,,5775,bmse000285,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,5775,bmse000285,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,5775,bmse000285,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,5775,bmse000285,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,5775,bmse000285,2
1,Choline,natural abundance,,,1,Choline,,Solute,2.0,,,mM,,sigma/aldrich,Choline,,5776,bmse000285,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,5776,bmse000285,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,5776,bmse000285,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,5776,bmse000285,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,5776,bmse000285,3
1,Acetophenone,natural abundance,,,1,Acetophenone,,Solute,100,,,mM,,Aldrich,Acetophenone,"A1,070-1",5798,bmse000286,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5798,bmse000286,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5798,bmse000286,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5798,bmse000286,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5798,bmse000286,1
1,Pantothenate,natural abundance,,,1,Pantothenate,,Solute,Saturated,,,1,,Sigma,Pantothenate,P2254,5820,bmse000287,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5820,bmse000287,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5820,bmse000287,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5820,bmse000287,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5820,bmse000287,1
1,Pyridoxine,natural abundance,,,1,Pyridoxine,,Solute,100,,,mM,,Aldrich,Pyridoxine,"30,824-2",5841,bmse000288,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5841,bmse000288,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5841,bmse000288,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5841,bmse000288,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5841,bmse000288,1
1,S-Adenosyl-L-homocysteine,natural abundance,,,1,S_Adenosyl_L_homocysteine,,Solute,Saturated,,,1,,Sigma,S-Adenosyl-L-homocysteine,,5862,bmse000289,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5862,bmse000289,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5862,bmse000289,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5862,bmse000289,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5862,bmse000289,1
1,Phenol,natural abundance,,,1,Phenol,,Solute,100,,,mM,,,Phenol,,5884,bmse000290,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5884,bmse000290,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5884,bmse000290,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5884,bmse000290,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5884,bmse000290,1
1,Selenomethionine,natural abundance,,,1,Selenomethionine,,Solute,Saturated,,,1,,Sigma,Seleno-DL-methionine,,5907,bmse000291,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5907,bmse000291,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5907,bmse000291,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5907,bmse000291,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5907,bmse000291,1
1,UDPglucuronate,natural abundance,,,1,UDPglucuronate,,Solute,100,,,mM,,Sigma,UDP-5'-diphospho-glucuronate,U5625,5928,bmse000292,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5928,bmse000292,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5928,bmse000292,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5928,bmse000292,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5928,bmse000292,1
1,Hydroquinone,natural abundance,,,1,Hydroquinone,,Solute,100,,,mM,,Sigma,Hydroquinone,H-9003,5949,bmse000293,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5949,bmse000293,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5949,bmse000293,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5949,bmse000293,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5949,bmse000293,1
1,Methanol,natural abundance,,,1,Methanol,,Solute,100,,,mM,,Fisher BioReagents,Methyl Alcohol,A452-1,5972,bmse000294,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5972,bmse000294,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5972,bmse000294,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5972,bmse000294,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5972,bmse000294,1
1,UTP,natural abundance,,,1,UTP,,Solute,100,,,mM,,Sigma,UTP,,5994,bmse000295,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,5994,bmse000295,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,5994,bmse000295,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,5994,bmse000295,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,5994,bmse000295,1
1,dTMP,natural abundance,,,1,dTMP,,Solute,100,,,mM,,Sigma,dTMP,T9625,6015,bmse000296,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6015,bmse000296,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6015,bmse000296,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6015,bmse000296,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6015,bmse000296,1
1,Ethanol,natural abundance,,,1,Ethanol,,Solute,100,,,mM,,,Ethanol,,6035,bmse000297,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6035,bmse000297,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6035,bmse000297,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6035,bmse000297,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6035,bmse000297,1
1,D-Glyceraldehyde,natural abundance,,,1,D_Glyceraldehyde,,Solute,100,,,mM,,Aldrich,D-(+)-Glyceraldehyde,G478-0,6057,bmse000298,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6057,bmse000298,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6057,bmse000298,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6057,bmse000298,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6057,bmse000298,1
1,Folate,natural abundance,,,1,Folate,,Solute,100,,,mM,,Sigma,Folate,F7876,6079,bmse000299,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6079,bmse000299,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6079,bmse000299,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6079,bmse000299,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6079,bmse000299,1
1,Benzoate,natural abundance,,,1,Benzoate,,Solute,100,,,mM,,Sigma,Benzoate,B-3250,6104,bmse000300,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6104,bmse000300,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6104,bmse000300,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6104,bmse000300,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6104,bmse000300,1
1,"1,2-Propanediol",natural abundance,,,1,1_2_Propanediol,,Solute,100,,,mM,,sigma,"1,2-Propanediol",,6126,bmse000302,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6126,bmse000302,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6126,bmse000302,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6126,bmse000302,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6126,bmse000302,1
1,"1,3-Propanediol",natural abundance,,,1,1_3_Propanediol,,Solute,100,,,mM,,sigma,"1,3-Propanediol",,6148,bmse000303,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6148,bmse000303,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6148,bmse000303,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6148,bmse000303,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6148,bmse000303,1
1,"1,4-BENZOQUINONE",natural abundance,,,1,entity_1,,Solute,100,,,mM,,Aldrich,"1,4-BENZOQUINONE",14611PC,6167,bmse000304,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6167,bmse000304,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6167,bmse000304,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6167,bmse000304,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6167,bmse000304,1
1,1-amino-2-propanol,natural abundance,,,1,1-amino-2-propanol,,Solute,100,,,mM,,sigma,1-amino-2-propanol,,6189,bmse000305,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6189,bmse000305,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6189,bmse000305,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6189,bmse000305,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6189,bmse000305,1
1,Quinic acid,natural abundance,,,1,entity_1,,Solute,100,,,mM,,sigma,"(1R,3R,4R,5R)-(-)-Quinic acid",,6211,bmse000306,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6211,bmse000306,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6211,bmse000306,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6211,bmse000306,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6211,bmse000306,1
1,2-Amino-1-phenylethanol,natural abundance,,,1,2-Amino-1-phenylethanol,,Solute,100,,,mM,,sigma,2-Amino-1-phenylethanol,,6233,bmse000307,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6233,bmse000307,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6233,bmse000307,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6233,bmse000307,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6233,bmse000307,1
1,2-Aminoethyl dihydrogen phosphate,natural abundance,,,1,2-Aminoethyl,,Solute,100,,,mM,,Sigma,2-Aminoethyl dihydrogen phosphate,,6256,bmse000308,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6256,bmse000308,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6256,bmse000308,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6256,bmse000308,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6256,bmse000308,1
1,2-aminoethylphosphonic acid,natural abundance,,,1,2-Aminoethylphosphonic,,Solute,100,,,mM,,sigma,2-aminoethylphosphonic acid,,6277,bmse000309,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6277,bmse000309,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6277,bmse000309,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6277,bmse000309,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6277,bmse000309,1
1,2-Aminophenol,natural abundance,,,1,2-Aminophenol,,Solute,Saturated,,,mM,,sigma,2-Aminophenol,,6298,bmse000310,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6298,bmse000310,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6298,bmse000310,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6298,bmse000310,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6298,bmse000310,1
1,Cytidine-5'-monophosphate (batch compound from sigma),natural abundance,,,1,Cytidine-5-monophosphate,,Solute,100,,,mM,,sigma,Cytidine-5'-monophosphate (batch compound from sigma),,6320,bmse000311,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6320,bmse000311,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6320,bmse000311,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6320,bmse000311,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6320,bmse000311,1
1,(+)-6-aminopenicillanic acid,natural abundance,,,1,6-aminopenicillanic,,Solute,100,,,mM,,sigma,(+)-6-aminopenicillanic acid,,6342,bmse000312,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6342,bmse000312,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6342,bmse000312,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6342,bmse000312,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6342,bmse000312,1
1,beta-gentiobiose,natural abundance,,,1,beta-gentiobiose,,Solute,100,,,mM,,sigma,beta-gentiobiose,,6364,bmse000313,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6364,bmse000313,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6364,bmse000313,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6364,bmse000313,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6364,bmse000313,1
1,d-desthiobiotin,natural abundance,,,1,d-desthiobiotin,,Solute,100,,,mM,,Sigma,d-desthiobiotin,,6386,bmse000314,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6386,bmse000314,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6386,bmse000314,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6386,bmse000314,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6386,bmse000314,1
1,D-(-)-Salicin,natural abundance,,,1,D-Salicin,,Solute,100,,,mM,,Sigma,D-(-)-Salicin,,6408,bmse000315,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6408,bmse000315,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6408,bmse000315,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6408,bmse000315,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6408,bmse000315,1
1,(-)-Epinephrine,natural abundance,,,1,Epinephrine,,Solute,Saturated,,,mM,,sigma,(-)-Epinephrine,,6430,bmse000316,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6430,bmse000316,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6430,bmse000316,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6430,bmse000316,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6430,bmse000316,1
1,Gibberellic acid,natural abundance,,,1,Gibberellic,,Solute,Saturated,,,mM,,sigma,Gibberellic acid,,6452,bmse000317,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6452,bmse000317,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6452,bmse000317,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6452,bmse000317,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6452,bmse000317,1
1,sinapic acid,natural abundance,,,1,Sinapic,,Solute,100,,,mM,,sigma,sinapic acid,D7927,6474,bmse000318,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6474,bmse000318,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6474,bmse000318,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6474,bmse000318,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6474,bmse000318,1
1,(+-)-3-Methyl-2-oxopentanoic acid,natural abundance,,,1,(+-)-3-Methyl-2-oxopentanoic,,Solute,Saturated,,,mM,,Aldrich,(+-)-3-Methyl-2-oxopentanoic acid calcium salt dihydrate,"24,646-8",6496,bmse000319,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6496,bmse000319,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6496,bmse000319,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6496,bmse000319,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6496,bmse000319,1
1,2'-Deoxyuridine,natural abundance,,,1,2-Deoxyuridine,,Solute,100,,,mM,,sigma,2'-Deoxyuridine,D-5412,6518,bmse000320,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6518,bmse000320,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6518,bmse000320,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6518,bmse000320,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6518,bmse000320,1
1,3-Hydroxyanthranilic acid,natural abundance,,,1,3-Hydroxyanthranilic,,Solute,100,,,mM,,sigma,3-Hydroxyanthranilic acid,H9391,6538,bmse000321,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6538,bmse000321,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6538,bmse000321,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6538,bmse000321,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6538,bmse000321,1
1,"3,4-Dihydroxy-L-phenylalanine",natural abundance,,,1,entity_1,,Solute,Saturated,,,mM,,sigma,"3,4-Dihydroxy-L-phenylalanine",D9628,6560,bmse000322,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6560,bmse000322,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6560,bmse000322,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6560,bmse000322,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6560,bmse000322,1
1,2'-Deoxycytidine,natural abundance,,,1,2_Deoxycytidine,,Solute,100,,,mM,,sigma,2'-Deoxycytidine,D3897,6582,bmse000323,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6582,bmse000323,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6582,bmse000323,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6582,bmse000323,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6582,bmse000323,1
1,3-hydroxybenzoic acid,natural abundance,,,1,3-hydroxybenzoic,,Solute,100,,,mM,,sigma,3-hydroxybenzoic acid,,6605,bmse000324,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6605,bmse000324,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6605,bmse000324,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6605,bmse000324,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6605,bmse000324,1
1,2-ketobutyric acid,natural abundance,,,1,2-ketobutyric,,Solute,100,,,mM,,sigma,2-ketobutyric acid,,6627,bmse000325,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6627,bmse000325,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6627,bmse000325,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6627,bmse000325,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6627,bmse000325,1
1,"2,5-DIHYDROXYBENZOIC ACID",natural abundance,,,1,entity_1,,Solute,100,,,mM,,sigma,"2,5-DIHYDROXYBENZOIC ACID",,6648,bmse000326,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6648,bmse000326,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6648,bmse000326,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6648,bmse000326,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6648,bmse000326,1
1,"3,5-Diiodo-L-tyrosine",natural abundance,,,1,entity_1,,Solute,Saturated,,,mM,,sigma,"3,5-Diiodo-L-tyrosine dihydrate",,6671,bmse000327,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6671,bmse000327,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6671,bmse000327,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6671,bmse000327,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6671,bmse000327,1
1,"3,4-Dihydroxybenzoic acid",natural abundance,,,1,entity_1,,Solute,100,,,mM,,Sigma,"3,4-Dihydroxybenzoic acid",,6693,bmse000328,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6693,bmse000328,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6693,bmse000328,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6693,bmse000328,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6693,bmse000328,1
1,"3,4-Dihydroxyphenylacetic acid",natural abundance,,,1,entity_1,,Solute,100,,,mM,,Sigma,"3,4-Dihydroxyphenylacetic acid",,6715,bmse000329,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6715,bmse000329,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6715,bmse000329,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6715,bmse000329,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6715,bmse000329,1
1,2-Furoic acid,natural abundance,,,1,2-Furoic,,Solute,100,,,mM,,Sigma,2-Furoic acid,,6737,bmse000330,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6737,bmse000330,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6737,bmse000330,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6737,bmse000330,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6737,bmse000330,1
1,3-(2-Hydroxyphenyl)propionic acid,natural abundance,,,1,3-(2-Hydroxyphenyl)propionic,,Solute,100,,,mM,,Sigma,3-(2-Hydroxyphenyl)propionic acid,,6759,bmse000331,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6759,bmse000331,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6759,bmse000331,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6759,bmse000331,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6759,bmse000331,1
1,2-Chlorobenzoic acid,natural abundance,,,1,2-Chlorobenzoic,,Solute,100,,,mM,,sigma,2-Chlorobenzoic acid,,6781,bmse000332,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6781,bmse000332,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6781,bmse000332,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6781,bmse000332,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6781,bmse000332,1
1,3-Ureidopropionic acid,natural abundance,,,1,3-Ureidopropionic,,Solute,100,,,mM,,sigma,3-Ureidopropionic acid,,6803,bmse000333,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6803,bmse000333,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6803,bmse000333,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6803,bmse000333,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6803,bmse000333,1
1,3-Methylcatechol,natural abundance,,,1,3-Methylcatechol,,Solute,100,,,mM,,sigma,3-Methylcatechol,,6825,bmse000334,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6825,bmse000334,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6825,bmse000334,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6825,bmse000334,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6825,bmse000334,1
1,3-Hydroxy-3-methylglutaric acid,natural abundance,,,1,3-Hydroxy-3-methylglutaric,,Solute,100,,,mM,,sigma,3-Hydroxy-3-methylglutaric acid,,6848,bmse000335,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6848,bmse000335,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6848,bmse000335,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6848,bmse000335,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6848,bmse000335,1
1,"3,5-dichlorocatechol",natural abundance,,,1,entity_1,,Solute,Saturated,,,mM,,sigma,"3,5-dichlorocatechol",,6869,bmse000336,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6869,bmse000336,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6869,bmse000336,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6869,bmse000336,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6869,bmse000336,1
1,3-Iodo-L-tyrosine,natural abundance,,,1,3-Iodo_L-tyrosine,,Solute,100,,,mM,,sigma,3-Iodo_L-tyrosine,,6891,bmse000337,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6891,bmse000337,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6891,bmse000337,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6891,bmse000337,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6891,bmse000337,1
1,2-Hydroxyisocaproic acid,natural abundance,,,1,2-Hydroxyisocaproic,,Solute,100,,,mM,,sigma,2-Hydroxyisocaproic acid,,6914,bmse000338,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6914,bmse000338,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6914,bmse000338,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6914,bmse000338,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6914,bmse000338,1
1,3-hydroxyphenylacetic acid,natural abundance,,,1,3-hydroxyphenylacetic,,Solute,100,,,mM,,sigma,3-hydroxyphenylacetic acid,,6936,bmse000339,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6936,bmse000339,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6936,bmse000339,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6936,bmse000339,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6936,bmse000339,1
1,gamma-Aminobutyric acid,natural abundance,,,1,gamma-Aminobutyric,,Solute,100,,,mM,,sigma,gamma-Aminobutyric acid,,6958,bmse000340,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,6958,bmse000340,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,6958,bmse000340,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,6958,bmse000340,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,6958,bmse000340,1
1,gamma-Aminobutyric acid,natural abundance,,,1,gamma-Aminobutyric,,Solute,0.5,,,mM,,sigma,gamma-Aminobutyric acid,055k0644,6959,bmse000340,2
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6959,bmse000340,2
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6959,bmse000340,2
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6959,bmse000340,2
5,DSS,,,,1,,,Reference,0.0005,,,%,,,,,6959,bmse000340,2
1,gamma-Aminobutyric acid,natural abundance,,,1,gamma-Aminobutyric,,Solute,2.0,,,mM,,sigma,gamma-Aminobutyric acid,055k0644,6960,bmse000340,3
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6960,bmse000340,3
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6960,bmse000340,3
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6960,bmse000340,3
5,DSS,,,,1,,,Reference,0.002,,,%,,,,,6960,bmse000340,3
1,6-Hydroxynicotinic acid,natural abundance,,,1,6-Hydroxynicotinic,,Solute,100,,,mM,,Aldrich,6-Hydroxynicotinic acid,128759,6979,bmse000341,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,6979,bmse000341,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,6979,bmse000341,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,6979,bmse000341,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,6979,bmse000341,1
1,L-Dihydroorotic acid,natural abundance,,,1,L-Dihydroorotic,,Solute,100,,,mM,,sigma,L-Dihydroorotic acid,D7128,7001,bmse000342,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7001,bmse000342,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7001,bmse000342,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7001,bmse000342,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7001,bmse000342,1
1,vanillin,natural abundance,,,1,vanillin,,Solute,Saturated,,,mM,,sigma,vanillin,,7024,bmse000343,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7024,bmse000343,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7024,bmse000343,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7024,bmse000343,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7024,bmse000343,1
1,4-Guanidinobutyric acid,natural abundance,,,1,4-Guanidinobutyric,,Solute,100,,,mM,,sigma,4-Guanidinobutyric acid,,7047,bmse000344,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7047,bmse000344,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7047,bmse000344,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7047,bmse000344,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7047,bmse000344,1
1,Valeric acid,natural abundance,,,1,Valeric,,Solute,100,,,mM,,Sigma,Valeric acid,,7069,bmse000345,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7069,bmse000345,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7069,bmse000345,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7069,bmse000345,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7069,bmse000345,1
1,Barbituric acid,natural abundance,,,1,Barbituric,,Solute,100,,,mM,,sigma,Barbituric acid,,7090,bmse000346,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7090,bmse000346,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7090,bmse000346,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7090,bmse000346,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7090,bmse000346,1
1,trans-2-Hydroxycinnamic acid,natural abundance,,,1,trans-2-Hydroxycinnamic,,Solute,100,,,mM,,sigma,trans-2-Hydroxycinnamic acid,,7111,bmse000347,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7111,bmse000347,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7111,bmse000347,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7111,bmse000347,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7111,bmse000347,1
1,DL-3-aminoisobutyric acid,natural abundance,,,1,entity,,Solute,100,,,mM,,sigma,DL-3-aminoisobutyric acid,,7130,bmse000348,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7130,bmse000348,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7130,bmse000348,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7130,bmse000348,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7130,bmse000348,1
1,Adenosine-3'-monophosphate,natural abundance,,,1,Adenosine_3_monophosphate,,Solute,Saturated,,,mM,,sigma,Adenosine-3'-monophosphate,,7145,bmse000349,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7145,bmse000349,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7145,bmse000349,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7145,bmse000349,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7145,bmse000349,1
1,m-Cresol,natural abundance,,,1,m-Cresol,,Solute,100,,,mM,,sigma,m-Cresol,,7167,bmse000350,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7167,bmse000350,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7167,bmse000350,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7167,bmse000350,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7167,bmse000350,1
1,Hexanoic acid,natural abundance,,,1,Hexanoic,,Solute,100,,,mM,,sigma,Hexanoic acid,,7190,bmse000351,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7190,bmse000351,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7190,bmse000351,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7190,bmse000351,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7190,bmse000351,1
1,DL-threo-beta-Methylaspartate,natural abundance,,,1,DL-threo-beta-Methylaspartate,,Solute,100,,,mM,,sigma,DL-threo-beta-Methylaspartate,,7211,bmse000352,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7211,bmse000352,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7211,bmse000352,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7211,bmse000352,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7211,bmse000352,1
1,Nepsilon-Acetyl-L-lysine,natural abundance,,,1,Nepsilon-Acetyl-L-lysine,,Solute,100,,,mM,,sigma,Nepsilon-Acetyl-L-lysine,,7233,bmse000353,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7233,bmse000353,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7233,bmse000353,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7233,bmse000353,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7233,bmse000353,1
1,Pimelic acid,natural abundance,,,1,Pimelic,,Solute,100,,,mM,,sigma,Pimelic acid,,7256,bmse000354,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7256,bmse000354,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7256,bmse000354,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7256,bmse000354,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7256,bmse000354,1
1,4-METHYL-5-THIAZOLEETHANOL,natural abundance,,,1,4-methyl-5-thiazoleethanol,,Solute,100,,,mM,,sigma,4-METHYL-5-THIAZOLEETHANOL,,7277,bmse000355,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7277,bmse000355,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7277,bmse000355,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7277,bmse000355,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7277,bmse000355,1
1,p-Anisic_acid,natural abundance,,,1,p-Anisic_acid,,Solute,100,,,mM,,sigma,p-Anisic_acid,,7299,bmse000356,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7299,bmse000356,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7299,bmse000356,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7299,bmse000356,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7299,bmse000356,1
1,pyrrole-2-carboxylic acid,natural abundance,,,1,entity,,Solute,100,,,mM,,Sigma,pyrrole-2-carboxylic acid,,7318,bmse000357,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7318,bmse000357,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7318,bmse000357,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7318,bmse000357,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7318,bmse000357,1
1,chlorohydroquinone,natural abundance,,,1,chlorohydroquinone,,Solute,Saturated,,,mM,,Sigma,chlorohydroquinone,,7333,bmse000358,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7333,bmse000358,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7333,bmse000358,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7333,bmse000358,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7333,bmse000358,1
1,D-3-Phenyllactic acid,natural abundance,,,1,entity,,Solute,100,,,mM,,Sigma,D-3-Phenyllactic acid,,7352,bmse000359,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7352,bmse000359,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7352,bmse000359,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7352,bmse000359,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7352,bmse000359,1
1,2-chloroethanol,natural abundance,,,1,2-chloroethanol,,Solute,100,,,mM,,sigma,2-chloroethanol,n/a,7367,bmse000360,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7367,bmse000360,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7367,bmse000360,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7367,bmse000360,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7367,bmse000360,1
1,(R)-2-hydroxybutyric acid,natural abundance,,,1,(R)-2-hydroxybutyric,,Solute,100,,,mM,,sigma,(R)-2-hydroxybutyric acid,n/a,7388,bmse000361,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7388,bmse000361,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7388,bmse000361,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7388,bmse000361,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7388,bmse000361,1
1,3-butyn-1-ol,natural abundance,,,1,3-butyn-1-ol,,Solute,100,,,mM,,sigma,3-butyn-1-ol,n/a,7410,bmse000362,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7410,bmse000362,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7410,bmse000362,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7410,bmse000362,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7410,bmse000362,1
1,Propargyl alcohol,natural abundance,,,1,Propargyl,,Solute,100,,,mM,,sigma,Propargyl alcohol,n/a,7431,bmse000363,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7431,bmse000363,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7431,bmse000363,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7431,bmse000363,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7431,bmse000363,1
1,5-hydroxyindole-3-acetic acid,natural abundance,,,1,5-hydroxyindole-3-acetic,,Solute,100,,,mM,,sigma,5-hydroxyindole-3-acetic acid,n/a,7452,bmse000364,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7452,bmse000364,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7452,bmse000364,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7452,bmse000364,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7452,bmse000364,1
1,arbutin,natural abundance,,,1,arbutin,,Solute,100,,,mM,,sigma,arbutin,n/a,7475,bmse000365,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7475,bmse000365,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7475,bmse000365,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7475,bmse000365,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7475,bmse000365,1
1,beta-carotene,natural abundance,,,1,entity,,Solute,Saturated,,,1,,Sigma,beta-carotene,n/a,7494,bmse000366,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,7494,bmse000366,1
1,Chloroacetic Acid,natural abundance,,,1,Chloroacetic,,Solute,100,,,mM,,sigma,Chloroacetic Acid,n/a,7509,bmse000367,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7509,bmse000367,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7509,bmse000367,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7509,bmse000367,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7509,bmse000367,1
1,cis-3-chloroacrylic acid,natural abundance,,,1,cis-3-chloroacrylic,,Solute,100,,,mM,,sigma,cis-3-chloroacrylic acid,n/a,7530,bmse000368,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7530,bmse000368,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7530,bmse000368,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7530,bmse000368,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7530,bmse000368,1
1,cis-3-hexen-1-ol,natural abundance,,,1,cis-3-hexen-1-ol,,Solute,100,,,mM,,sigma,cis-3-hexen-1-ol,n/a,7552,bmse000369,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7552,bmse000369,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7552,bmse000369,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7552,bmse000369,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7552,bmse000369,1
1,decanoic acid,natural abundance,,,1,decanoic-acid,,Solute,Saturated,,,1,,Sigma,decanoic acid,n/a,7574,bmse000370,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,7574,bmse000370,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,7574,bmse000370,1
1,diethanolamine,natural abundance,,,1,diethanolamine,,Solute,100,,,mM,,sigma,diethanolamine,n/a,7595,bmse000371,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7595,bmse000371,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7595,bmse000371,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7595,bmse000371,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7595,bmse000371,1
1,epsilon-caprolactam,natural abundance,,,1,epsilon-caprolactam,,Solute,100,,,mM,,sigma,epsilon-caprolactam,n/a,7616,bmse000372,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7616,bmse000372,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7616,bmse000372,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7616,bmse000372,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7616,bmse000372,1
1,isovaleric-acid,natural abundance,,,1,isovaleric-acid,,Solute,100,,,mM,,sigma,isovaleric-acid,n/a,7637,bmse000373,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7637,bmse000373,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7637,bmse000373,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7637,bmse000373,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7637,bmse000373,1
1,lanosterol,natural abundance,,,1,entity,,Solute,Saturated,,,1,,Sigma,lanosterol,n/a,7657,bmse000374,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,7657,bmse000374,1
1,L-menthone,natural abundance,,,1,L-menthone,,Solute,Saturated,,,1,,Sigma,L-menthone,n/a,7672,bmse000375,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,7672,bmse000375,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,7672,bmse000375,1
1,N-carbamyl-L-glutamic acid,natural abundance,,,1,N-carbamyl-L-glutamic,,Solute,100,,,mM,,sigma,N-carbamyl-L-glutamic acid,n/a,7694,bmse000376,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7694,bmse000376,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7694,bmse000376,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7694,bmse000376,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7694,bmse000376,1
1,Phenethylamine,natural abundance,,,1,Phenethylamine,,Solute,100,,,mM,,sigma,Phenethylamine,n/a,7716,bmse000377,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7716,bmse000377,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7716,bmse000377,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7716,bmse000377,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7716,bmse000377,1
1,suberic acid,natural abundance,,,1,suberic,,Solute,100,,,mM,,sigma,suberic acid,n/a,7738,bmse000378,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7738,bmse000378,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7738,bmse000378,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7738,bmse000378,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7738,bmse000378,1
1,triethanolamine,natural abundance,,,1,triethanolamine,,Solute,100,,,mM,,sigma,triethanolamine,n/a,7759,bmse000379,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7759,bmse000379,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7759,bmse000379,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7759,bmse000379,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7759,bmse000379,1
1,L-Cysteic acid,natural abundance,,,1,L-Cysteic,,Solute,100,,,mM,,Fluka,L-Cysteic acid monohydrate,WA11276,7780,bmse000380,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7780,bmse000380,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7780,bmse000380,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7780,bmse000380,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7780,bmse000380,1
1,(R)-(-)-Pantolactone,natural abundance,,,1,(R)-(-)-Pantolactone,,Solute,100,,,mM,,Aldrich,(R)-(-)-Pantolactone,237817,7802,bmse000381,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7802,bmse000381,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7802,bmse000381,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7802,bmse000381,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7802,bmse000381,1
1,N-Acetyl-L-glutamic acid,natural abundance,,,1,N-Acetyl-L-glutamic,,Solute,100,,,mM,,Aldrich,N-Acetyl-L-glutamic acid,855642,7824,bmse000382,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7824,bmse000382,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7824,bmse000382,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7824,bmse000382,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7824,bmse000382,1
1,4-Methyl-2-oxovaleric acid,natural abundance,,,1,4-Methyl-2-oxovaleric,,Solute,100,,,mM,,sigma,4-Methyl-2-oxovaleric acid,,7847,bmse000383,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7847,bmse000383,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7847,bmse000383,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7847,bmse000383,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7847,bmse000383,1
1,Guanidineacetic acid,natural abundance,,,1,Guanidineacetic,,Solute,Saturated,,,mM,,sigma,Guanidineacetic acid,,7869,bmse000384,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7869,bmse000384,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7869,bmse000384,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7869,bmse000384,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7869,bmse000384,1
1,Pyrocatechol,natural abundance,,,1,Pyrocatechol,,Solute,100,,,mM,,sigma,Pyrocatechol,,7890,bmse000385,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7890,bmse000385,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7890,bmse000385,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7890,bmse000385,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7890,bmse000385,1
1,Malonic acid,natural abundance,,,1,entity,,Solute,100,,,mM,,sigma,Malonic acid,,7910,bmse000386,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7910,bmse000386,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7910,bmse000386,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7910,bmse000386,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7910,bmse000386,1
1,Chlorogenic acid,natural abundance,,,1,Chlorogenic,,Solute,100,,,mM,,sigma,Chlorogenic acid,,7925,bmse000387,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7925,bmse000387,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7925,bmse000387,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7925,bmse000387,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7925,bmse000387,1
1,Cysteamine,natural abundance,,,1,Cysteamine,,Solute,100,,,mM,,Sigma,Cysteamine,,7948,bmse000388,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7948,bmse000388,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7948,bmse000388,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7948,bmse000388,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7948,bmse000388,1
1,Gallic acid,natural abundance,,,1,Gallic,,Solute,100,,,mM,,sigma,Gallic acid monohydrate,,7969,bmse000389,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7969,bmse000389,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7969,bmse000389,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7969,bmse000389,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7969,bmse000389,1
1,DL-2-Aminobutyric acid,natural abundance,,,1,DL-2-Aminobutyric,,Solute,100,,,mM,,sigma,DL-2-Aminobutyric acid,,7991,bmse000390,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,7991,bmse000390,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,7991,bmse000390,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,7991,bmse000390,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,7991,bmse000390,1
1,Phthalic acid,natural abundance,,,1,Phthalic,,Solute,100,,,mM,,sigma,Phthalic acid,,8013,bmse000391,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8013,bmse000391,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8013,bmse000391,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8013,bmse000391,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8013,bmse000391,1
1,Acrylamide,natural abundance,,,1,Acrylamide,,Solute,100,,,mM,,sigma,Acrylamide,,8036,bmse000392,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8036,bmse000392,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8036,bmse000392,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8036,bmse000392,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8036,bmse000392,1
1,oxalomalic acid,natural abundance,,,1,entity,,Solute,100,,,mM,,sigma,oxalomalic acid trisodium salt,,8055,bmse000393,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8055,bmse000393,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8055,bmse000393,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8055,bmse000393,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8055,bmse000393,1
1,6-Aminohexanoic acid,natural abundance,,,1,6-Aminohexanoic,,Solute,100,,,mM,,sigma,6-Aminohexanoic acid,,8070,bmse000394,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8070,bmse000394,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8070,bmse000394,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8070,bmse000394,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8070,bmse000394,1
1,4-Chlorophenylacetate,natural abundance,,,1,4-Chlorophenylacetate,,Solute,100,,,mM,,sigma,4-Chlorophenylacetate,,8092,bmse000395,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8092,bmse000395,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8092,bmse000395,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8092,bmse000395,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8092,bmse000395,1
1,alpha-((Methylamino)methyl)benzyl alcohol,natural abundance,,,1,alpha-((Methylamino)methyl)benzyl,,Solute,100,,,mM,,sigma,alpha-((Methylamino)methyl)benzyl alcohol,,8114,bmse000396,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8114,bmse000396,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8114,bmse000396,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8114,bmse000396,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8114,bmse000396,1
1,DL-Methionine sulfoxide,natural abundance,,,1,DL-Methionine,,Solute,100,,,mM,,sigma,DL-Methionine sulfoxide,,8137,bmse000397,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8137,bmse000397,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8137,bmse000397,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8137,bmse000397,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8137,bmse000397,1
1,Methylmalonic acid,natural abundance,,,1,Methylmalonic,,Solute,100,,,mM,,Aldrich,Methylmalonic acid,03021MD,8159,bmse000398,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8159,bmse000398,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8159,bmse000398,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8159,bmse000398,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8159,bmse000398,1
1,O-Phospho-L-serine,natural abundance,,,1,O-Phospho-L-serine,,Solute,100,,,mM,,sigma,O-Phospho-L-serine,P0878,8181,bmse000399,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8181,bmse000399,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8181,bmse000399,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8181,bmse000399,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8181,bmse000399,1
1,ETHANESULFONIC ACID,natural abundance,,,1,ethanesulfonic,,Solute,100,,,mM,,Aldrich,"ETHANESULFONIC ACID, soldium salt monohydrate","47,390-1",8203,bmse000400,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8203,bmse000400,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8203,bmse000400,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8203,bmse000400,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8203,bmse000400,1
1,"DL-alpha,epsilon-Diaminopimelic acid",natural abundance,,,1,entity_1,,Solute,100,,,mM,,sigma,"DL-alpha,epsilon-Diaminopimelic acid",,8224,bmse000401,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8224,bmse000401,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8224,bmse000401,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8224,bmse000401,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8224,bmse000401,1
1,Butyric acid,natural abundance,,,1,Butyric,,Solute,100,,,mM,,sigma,Butyric acid,,8246,bmse000402,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8246,bmse000402,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8246,bmse000402,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8246,bmse000402,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8246,bmse000402,1
1,Ala-Ala,natural abundance,,,1,Ala-Ala,,Solute,100,,,mM,,sigma,Ala-Ala,,8267,bmse000403,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8267,bmse000403,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8267,bmse000403,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8267,bmse000403,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8267,bmse000403,1
1,(-)-Norepinephrine,natural abundance,,,1,(-)-Norepinephrine,,Solute,Saturated,,,mM,,sigma,(-)-Norepinephrine,,8290,bmse000404,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8290,bmse000404,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8290,bmse000404,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8290,bmse000404,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8290,bmse000404,1
1,Cyclohexanone,natural abundance,,,1,Cyclohexanone,,Solute,100,,,mM,,sigma,Cyclohexanone,,8312,bmse000405,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8312,bmse000405,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8312,bmse000405,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8312,bmse000405,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8312,bmse000405,1
1,Glutaric acid,natural abundance,,,1,Glutaric,,Solute,100,,,mM,,Sigma,Glutaric acid,,8333,bmse000406,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8333,bmse000406,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8333,bmse000406,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8333,bmse000406,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8333,bmse000406,1
1,Benzyl alcohol,natural abundance,,,1,Benzyl,,Solute,100,,,mM,,Sigma,Benzyl alcohol,,8354,bmse000407,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8354,bmse000407,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8354,bmse000407,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8354,bmse000407,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8354,bmse000407,1
1,Hippuric acid,natural abundance,,,1,Hippuric,,Solute,100,,,mM,,Sigma,Hippuric acid,,8376,bmse000408,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8376,bmse000408,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8376,bmse000408,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8376,bmse000408,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8376,bmse000408,1
1,dl-Indole-3-lactic acid,natural abundance,,,1,dl-Indole-3-lactic,,Solute,Saturated,,,mM,,Sigma,dl-Indole-3-lactic acid,,8399,bmse000409,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8399,bmse000409,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8399,bmse000409,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8399,bmse000409,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8399,bmse000409,1
1,Kynurenic acid,natural abundance,,,1,Kynurenic,,Solute,100,,,mM,,Sigma,Kynurenic acid,,8421,bmse000410,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8421,bmse000410,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8421,bmse000410,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8421,bmse000410,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8421,bmse000410,1
1,L-Norleucine,natural abundance,,,1,L-Norleucine,,Solute,100,,,mM,,sigma,L-Norleucine,,8444,bmse000411,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8444,bmse000411,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8444,bmse000411,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8444,bmse000411,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8444,bmse000411,1
1,Dihydrocoumarin,natural abundance,,,1,Dihydrocoumarin,,Solute,Saturated,,,mM,,sigma,Dihydrocoumarin,,8466,bmse000412,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8466,bmse000412,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8466,bmse000412,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8466,bmse000412,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8466,bmse000412,1
1,Tropic acid,natural abundance,,,1,Tropic,,Solute,100,,,mM,,sigma,Tropic acid,,8489,bmse000413,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8489,bmse000413,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8489,bmse000413,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8489,bmse000413,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8489,bmse000413,1
1,p-Toluic acid,natural abundance,,,1,p-Toluic,,Solute,100,,,mM,,sigma,p-Toluic acid,,8511,bmse000414,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8511,bmse000414,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8511,bmse000414,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8511,bmse000414,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8511,bmse000414,1
1,Resorcinol,natural abundance,,,1,Resorcinol,,Solute,100,,,mM,,sigma,Resorcinol,,8533,bmse000415,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8533,bmse000415,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8533,bmse000415,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8533,bmse000415,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8533,bmse000415,1
1,Acetylenedicarboxylic acid,natural abundance,,,1,Acetylenedicarboxylic,,Solute,100,,,mM,,sigma,Acetylenedicarboxylic acid,,8555,bmse000416,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8555,bmse000416,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8555,bmse000416,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8555,bmse000416,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8555,bmse000416,1
1,quinaldic acid,natural abundance,,,1,quinaldic,,Solute,100,,,mM,,Sigma,quinaldic acid,,8573,bmse000417,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8573,bmse000417,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8573,bmse000417,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8573,bmse000417,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8573,bmse000417,1
1,Phosphonoacetic acid,natural abundance,,,1,entity,,Solute,100,,,mM,,Sigma,Phosphonoacetic acid,,8592,bmse000418,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8592,bmse000418,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8592,bmse000418,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8592,bmse000418,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8592,bmse000418,1
1,5-Aminovaleric aci,natural abundance,,,1,5-Aminovaleric-acid,,Solute,100,,,mM,,Sigma,5-Aminovaleric acid,,8607,bmse000419,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8607,bmse000419,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8607,bmse000419,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8607,bmse000419,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8607,bmse000419,1
1,4-Chlorocatechol,natural abundance,,,1,4-Chlorocatechol,,Solute,100,,,mM,,sigma,4-Chlorocatechol,,8623,bmse000420,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8623,bmse000420,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8623,bmse000420,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8623,bmse000420,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8623,bmse000420,1
1,5-METHYLCYTOSINE,natural abundance,,,1,5-methylcytosine,,Solute,100,,,mM,,sigma,5-METHYLCYTOSINE hydrochloride,,8646,bmse000421,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8646,bmse000421,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8646,bmse000421,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8646,bmse000421,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8646,bmse000421,1
1,4-Hydroxy-3-methoxycinnamaldehyde,natural abundance,,,1,4-Hydroxy-3-methoxycinnamaldehyde,,Solute,Saturated,,,mM,,sigma,4-Hydroxy-3-methoxycinnamaldehyde,,8669,bmse000422,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8669,bmse000422,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8669,bmse000422,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8669,bmse000422,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8669,bmse000422,1
1,N-acetyl-L-aspartic acid,natural abundance,,,1,N-acetyl-L-aspartic,,Solute,100,,,mM,,Fluka,N-acetyl-L-aspartic acid,00920,8692,bmse000423,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8692,bmse000423,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8692,bmse000423,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8692,bmse000423,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8692,bmse000423,1
1,Adipic acid,natural abundance,,,1,Adipic,,Solute,100,,,mM,,Fluka,ADIPIC ACID,09582,8715,bmse000424,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8715,bmse000424,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8715,bmse000424,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8715,bmse000424,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8715,bmse000424,1
1,Dihydrouracil,natural abundance,,,1,Dihydrouracil,,Solute,100,,,mM,,sigma,Dihydrouracil,075K1855,8736,bmse000425,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8736,bmse000425,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8736,bmse000425,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8736,bmse000425,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8736,bmse000425,1
1,Trimethylamine N-oxide,natural abundance,,,1,Trimethylamine,,Solute,100,,,mM,,Aldrich,Trimethylamine N-oxide,317594,8757,bmse000426,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8757,bmse000426,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8757,bmse000426,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8757,bmse000426,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8757,bmse000426,1
1,phenylacetaldehyde,natural abundance,,,1,phenylacetaldehyde,,Solute,Saturated,,,mM,,Aldrich,phenylacetaldehyde,107395,8778,bmse000427,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8778,bmse000427,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8778,bmse000427,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8778,bmse000427,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8778,bmse000427,1
1,R-(-)-Citramalic acid,natural abundance,,,1,R-(-)-Citramalic,,Solute,100,,,mM,,sigma,R-(-)-Citramalic acid,,8793,bmse000428,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8793,bmse000428,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8793,bmse000428,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8793,bmse000428,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8793,bmse000428,1
1,DL-2-Aminoadipic acid,natural abundance,,,1,DL-2-Aminoadipic,,Solute,100,,,mM,,sigma,DL-2-Aminoadipic acid,,8814,bmse000429,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8814,bmse000429,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8814,bmse000429,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8814,bmse000429,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8814,bmse000429,1
1,DL-HOMOCYSTEINE,natural abundance,,,1,DL-homocysteine,,Solute,100,,,mM,,sigma,DL-HOMOCYSTEINE,,8837,bmse000430,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8837,bmse000430,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8837,bmse000430,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8837,bmse000430,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8837,bmse000430,1
1,Cyclohexanol,natural abundance,,,1,Cyclohexanol,,Solute,100,,,mM,,Sigma,Cyclohexanol,,8859,bmse000431,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8859,bmse000431,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8859,bmse000431,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8859,bmse000431,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8859,bmse000431,1
1,Pyridine,natural abundance,,,1,Pyridine,,Solute,100,,,mM,,Sigma,Pyridine,,8881,bmse000432,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8881,bmse000432,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8881,bmse000432,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8881,bmse000432,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8881,bmse000432,1
1,o-Cresol,natural abundance,,,1,o-Cresol,,Solute,100,,,mM,,Sigma,o-Cresol,,8903,bmse000433,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8903,bmse000433,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8903,bmse000433,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8903,bmse000433,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8903,bmse000433,1
1,Acetylcholine,natural abundance,,,1,Acetylcholine,,Solute,100,,,mM,,Sigma,Acetylcholine perchlorate,,8925,bmse000434,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8925,bmse000434,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8925,bmse000434,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8925,bmse000434,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8925,bmse000434,1
1,Glutaconic acid,natural abundance,,,1,Glutaconic,,Solute,100,,,mM,,Sigma,Glutaconic acid,,8946,bmse000435,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8946,bmse000435,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8946,bmse000435,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8946,bmse000435,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8946,bmse000435,1
1,Guaiacol,natural abundance,,,1,Guaiacol,,Solute,100,,,mM,,Sigma,Guaiacol,,8968,bmse000436,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8968,bmse000436,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8968,bmse000436,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8968,bmse000436,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8968,bmse000436,1
1,Allantoin,natural abundance,,,1,Allantoin,,Solute,Saturated,,,mM,,sigma,Allantoin,,8990,bmse000437,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,8990,bmse000437,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,8990,bmse000437,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,8990,bmse000437,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,8990,bmse000437,1
1,4-Chlorobenzoic acid,natural abundance,,,1,4-Chlorobenzoic,,Solute,Saturated,,,mM,,sigma,4-Chlorobenzoic acid,,9012,bmse000438,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9012,bmse000438,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9012,bmse000438,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9012,bmse000438,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9012,bmse000438,1
1,Isobutyric acid,natural abundance,,,1,Isobutyric,,Solute,100,,,mM,,sigma,Isobutyric acid,,9035,bmse000439,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9035,bmse000439,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9035,bmse000439,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9035,bmse000439,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9035,bmse000439,1
1,D-Glucosaminic acid,natural abundance,,,1,D-Glucosaminic,,Solute,100,,,mM,,sigma,D-Glucosaminic acid,,9057,bmse000440,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9057,bmse000440,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9057,bmse000440,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9057,bmse000440,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9057,bmse000440,1
1,4-Hydroxyphenylacetonitrile,natural abundance,,,1,4-Hydroxyphenylacetonitrile,,Solute,Saturated,,,mM,,sigma,4-Hydroxyphenylacetonitrile,,9079,bmse000441,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9079,bmse000441,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9079,bmse000441,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9079,bmse000441,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9079,bmse000441,1
1,L-homocitrulline,natural abundance,,,1,L-homocitrulline,,Solute,100,,,mM,,sigma,L-homocitrulline,,9101,bmse000442,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9101,bmse000442,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9101,bmse000442,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9101,bmse000442,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9101,bmse000442,1
1,5-(Hydroxymethyl)uracil,natural abundance,,,1,5-(Hydroxymethyl)uracil,,Solute,Saturated,,,mM,,sigma,5-(Hydroxymethyl)uracil,,9123,bmse000443,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9123,bmse000443,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9123,bmse000443,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9123,bmse000443,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9123,bmse000443,1
1,4-hydroxy-3-methoxybenzyl alcohol,natural abundance,,,1,4-hydroxy-3-methoxybenzyl,,Solute,100,,,mM,,Sigma,4-hydroxy-3-methoxybenzyl alcohol,,9146,bmse000444,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9146,bmse000444,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9146,bmse000444,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9146,bmse000444,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9146,bmse000444,1
1,D-Panthenol,natural abundance,,,1,D-Panthenol,,Solute,100,,,mM,,Sigma,D-Panthenol,,9165,bmse000445,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9165,bmse000445,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9165,bmse000445,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9165,bmse000445,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9165,bmse000445,1
1,propanol,natural abundance,,,1,propanol,,Solute,100,,,mM,,Sigma,propanol,,9187,bmse000446,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9187,bmse000446,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9187,bmse000446,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9187,bmse000446,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9187,bmse000446,1
1,butanol,natural abundance,,,1,butanol,,Solute,100,,,mM,,Sigma,butanol,,9208,bmse000447,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9208,bmse000447,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9208,bmse000447,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9208,bmse000447,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9208,bmse000447,1
1,L-Histidinol,natural abundance,,,1,L-Histidinol,,Solute,100,,,mM,,sigma,L-Histidinol dihydrochloride,015K0963,9229,bmse000448,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9229,bmse000448,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9229,bmse000448,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9229,bmse000448,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9229,bmse000448,1
1,N(pai)-Methyl-L-histidine,natural abundance,,,1,1-Methyl-L-histidine,,Solute,100,,,mM,,Fluka,N(pai)-Methyl-L-histidine,67520,9252,bmse000449,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9252,bmse000449,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9252,bmse000449,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9252,bmse000449,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9252,bmse000449,1
1,D-Methionine,natural abundance,,,1,D-Methionine,,Solute,100,,,mM,,sigma,D-Methionine,M9375,9275,bmse000450,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9275,bmse000450,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9275,bmse000450,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9275,bmse000450,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9275,bmse000450,1
1,Cyclohexylamine,natural abundance,,,1,Cyclohexylamine,,Solute,100,,,mM,,Aldrich,Cyclohexylamine,240648,9298,bmse000451,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9298,bmse000451,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9298,bmse000451,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9298,bmse000451,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9298,bmse000451,1
1,Hypotaurine,natural abundance,,,1,Hypotaurine,,Solute,100,,,mM,,sigma,Hypotaurine,H1384,9320,bmse000452,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9320,bmse000452,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9320,bmse000452,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9320,bmse000452,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9320,bmse000452,1
1,Ureidosuccinic acid,natural abundance,,,1,Ureidosuccinic,,Solute,100,,,mM,,sigma,Ureidosuccinic acid,,9341,bmse000453,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9341,bmse000453,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9341,bmse000453,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9341,bmse000453,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9341,bmse000453,1
1,purine,natural abundance,,,1,purine,,Solute,100,,,mM,,sigma,purine,,9363,bmse000454,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9363,bmse000454,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9363,bmse000454,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9363,bmse000454,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9363,bmse000454,1
1,4-Hydroxyphenylacetic acid,natural abundance,,,1,4-Hydroxyphenylacetic,,Solute,100,,,mM,,Sigma,4-Hydroxyphenylacetic acid,,9385,bmse000455,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9385,bmse000455,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9385,bmse000455,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9385,bmse000455,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9385,bmse000455,1
1,5-Hydroxy-L-tryptophan,natural abundance,,,1,5-Hydroxy-L-tryptophan,,Solute,Saturated,,,mM,,sigma,5-Hydroxy-L-tryptophan,,9408,bmse000457,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9408,bmse000457,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9408,bmse000457,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9408,bmse000457,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9408,bmse000457,1
1,p-Cresol,natural abundance,,,1,p-Cresol,,Solute,100,,,mM,,sigma,p-Cresol,,9431,bmse000458,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9431,bmse000458,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9431,bmse000458,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9431,bmse000458,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9431,bmse000458,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9782,bmse000474,1
1,Ferulic acid,natural abundance,,,1,Ferulic,,Solute,100,,,mM,,Sigma,Ferulic acid,,9454,bmse000459,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9454,bmse000459,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9454,bmse000459,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9454,bmse000459,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9454,bmse000459,1
1,Maleamic acid,natural abundance,,,1,Maleamic,,Solute,100,,,mM,,sigma,Maleamic acid,,9477,bmse000460,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9477,bmse000460,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9477,bmse000460,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9477,bmse000460,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9477,bmse000460,1
1,4-Chlorophenol,natural abundance,,,1,4-Chlorophenol,,Solute,100,,,mM,,sigma,4-Chlorophenol,,9499,bmse000461,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9499,bmse000461,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9499,bmse000461,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9499,bmse000461,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9499,bmse000461,1
1,4-Aminophenol,natural abundance,,,1,4-Aminophenol,,Solute,Saturated,,,mM,,sigma,4-Aminophenol,,9521,bmse000462,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9521,bmse000462,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9521,bmse000462,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9521,bmse000462,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9521,bmse000462,1
1,trans-trans-Muconic acid,natural abundance,,,1,trans-trans-Muconic,,Solute,100,,,mM,,sigma,trans-trans-Muconic acid,,9543,bmse000463,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9543,bmse000463,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9543,bmse000463,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9543,bmse000463,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9543,bmse000463,1
1,Acetyl-L-carnitine,natural abundance,,,1,Acetyl-L-carnitine,,Solute,100,,,mM,,sigma,Acetyl-L-carnitine hydrochloride,,9565,bmse000464,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9565,bmse000464,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9565,bmse000464,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9565,bmse000464,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9565,bmse000464,1
1,Phthalaldehydic acid,natural abundance,,,1,Phthalaldehydic,,Solute,100,,,mM,,sigma,Phthalaldehydic acid,,9587,bmse000465,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9587,bmse000465,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9587,bmse000465,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9587,bmse000465,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9587,bmse000465,1
1,DL-beta-leucine,natural abundance,,,1,DL-beta-leucine,,Solute,100,,,mM,,sigma,DL-beta-leucine,,9609,bmse000466,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9609,bmse000466,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9609,bmse000466,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9609,bmse000466,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9609,bmse000466,1
1,Acetaldehyde oxime mixture,natural abundance,,,1,Acetaldehyde,,Solute,100,,,mM,,sigma,Acetaldehyde oxime mixture of syn and anti,,9631,bmse000467,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9631,bmse000467,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9631,bmse000467,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9631,bmse000467,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9631,bmse000467,1
1,4-Acetamidobutyric acid,natural abundance,,,1,4-Acetamidobutyric,,Solute,100,,,mM,,sigma,4-Acetamidobutyric acid,,9653,bmse000468,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9653,bmse000468,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9653,bmse000468,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9653,bmse000468,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9653,bmse000468,1
1,"cis-1,2-cyclohexanediol",natural abundance,,,1,entity_1,,Solute,100,,,mM,,sigma,"cis-1,2-cyclohexanediol",,9674,bmse000469,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9674,bmse000469,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9674,bmse000469,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9674,bmse000469,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9674,bmse000469,1
1,biuret,natural abundance,,,1,biuret,,Solute,100,,,mM,,Sigma,biuret,,9696,bmse000470,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9696,bmse000470,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9696,bmse000470,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9696,bmse000470,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9696,bmse000470,1
1,Glyoxylic acid,natural abundance,,,1,Glyoxylic,,Solute,100,,,mM,,Aldrich,Glyoxylic acid monohydrate,08612KD,9714,bmse000471,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9714,bmse000471,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9714,bmse000471,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9714,bmse000471,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9714,bmse000471,1
1,17-alpha-hydroxyprogesterone,natural abundance,,,1,17-alpha-hydroxyprogesterone,,Solute,Saturated,,,1,,Sigma,17-alpha-hydroxyprogesterone,n/a,9736,bmse000472,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,9736,bmse000472,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,9736,bmse000472,1
1,3-(2-hydroxyethyl)indole,natural abundance,,,1,3-(2-hydroxyethyl)indole,,Solute,Saturated,,,1,,Sigma,3-(2-hydroxyethyl)indole,n/a,9759,bmse000473,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,9759,bmse000473,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,9759,bmse000473,1
1,3-methylcrotonaldehyde,natural abundance,,,1,3-methylcrotonaldehyde,,Solute,100,,,mM,,sigma,3-methylcrotonaldehyde,n/a,9782,bmse000474,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9782,bmse000474,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9782,bmse000474,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9782,bmse000474,1
1,4-methylcatechol,natural abundance,,,1,4-methylcatechol,,Solute,100,,,mM,,sigma,4-methylcatechol,n/a,9803,bmse000475,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9803,bmse000475,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9803,bmse000475,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9803,bmse000475,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9803,bmse000475,1
1,5-pregnen-3-beta-ol-20-one,natural abundance,,,1,5-pregnen-3-beta-ol-20-one,,Solute,Saturated,,,1,,Sigma,5-pregnen-3-beta-ol-20-one,n/a,9826,bmse000476,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,9826,bmse000476,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,9826,bmse000476,1
1,beta-sitosterol,natural abundance,,,1,beta-sitosterol,,Solute,Saturated,,,1,,Sigma,beta-sitosterol,n/a,9849,bmse000477,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,9849,bmse000477,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,9849,bmse000477,1
1,Lanosterol,natural abundance,,,1,entity,,Solute,Saturated,,,1,,Sigma,Lanosterol,n/a,9868,bmse000478,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,9868,bmse000478,1
1,N-acetyl-D-Phenyl alanine,natural abundance,,,1,N-acetyl-D-Phenyl,,Solute,100,,,mM,,sigma,N-acetyl-D-Phenyl alanine,,9883,bmse000479,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,9883,bmse000479,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,9883,bmse000479,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,9883,bmse000479,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,9883,bmse000479,1
1,Octane,natural abundance,,,1,Octane,,Solute,Saturated,,,1,,Sigma,Octane,n/a,9906,bmse000480,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,9906,bmse000480,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,9906,bmse000480,1
1,Phenyl Acetate,natural abundance,,,1,Phenyl-Acetate,,Solute,Saturated,,,1,,Sigma,Phenyl Acetate,n/a,9928,bmse000481,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,9928,bmse000481,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,9928,bmse000481,1
1,Progesterone,natural abundance,,,1,Progesterone,,Solute,Saturated,,,1,,Sigma,Progesterone,n/a,9950,bmse000482,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,9950,bmse000482,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,9950,bmse000482,1
1,Pyroglutamate,natural abundance,,,1,R-(+)-2-Pyrrolidinone-5-carboxylate,,Solute,100,,,mM,,sigma,2-Pyrrolidone-5-carboxylic acid,,9973,bmse000483,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,9973,bmse000483,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,9973,bmse000483,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,9973,bmse000483,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,9973,bmse000483,1
1,Pyroglutamate,natural abundance,,,1,R-(+)-2-Pyrrolidinone-5-carboxylate,,Solute,0.5,,,mM,,sigma,2-Pyrrolidone-5-carboxylic acid,,9974,bmse000483,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,9974,bmse000483,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,9974,bmse000483,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,9974,bmse000483,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,9974,bmse000483,2
1,Pyroglutamate,natural abundance,,,1,R-(+)-2-Pyrrolidinone-5-carboxylate,,Solute,2.0,,,mM,,sigma,2-Pyrrolidone-5-carboxylic acid,,9975,bmse000483,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,9975,bmse000483,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,9975,bmse000483,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,9975,bmse000483,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,9975,bmse000483,3
1,squalene,natural abundance,,,1,squalene,,Solute,Saturated,,,1,,Sigma,squalene,n/a,9995,bmse000484,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,9995,bmse000484,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,9995,bmse000484,1
1,Stearic Acid,natural abundance,,,1,Stearic-Acid,,Solute,Saturated,,,1,,Sigma,Stearic Acid,n/a,10017,bmse000485,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10017,bmse000485,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10017,bmse000485,1
1,vanillic acid,natural abundance,,,1,vanillic,,Solute,100,,,mM,,sigma,vanillic acid,n/a,10038,bmse000486,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,10038,bmse000486,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,10038,bmse000486,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,10038,bmse000486,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,10038,bmse000486,1
1,1-Hexadecanol,natural abundance,,,1,1-Hexadecanol,,Solute,Saturated,,,1,,Sigma,1-Hexadecanol,n/a,10061,bmse000487,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10061,bmse000487,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10061,bmse000487,1
1,3-indoleacetonitrile,natural abundance,,,1,3-indoleacetonitrile,,Solute,Saturated,,,1,,Sigma,3-indoleacetonitrile,n/a,10082,bmse000488,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10082,bmse000488,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10082,bmse000488,1
1,5-alpha-cholestan-3-one,natural abundance,,,1,5-alpha-cholestan-3-one,,Solute,Saturated,,,1,,Sigma,5-alpha-cholestan-3-one,n/a,10105,bmse000489,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10105,bmse000489,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10105,bmse000489,1
1,"5-alpha-pregnane-3,20-dione(allo)",natural abundance,,,1,entity_1,,Solute,Saturated,,,1,,Sigma,"5-alpha-pregnane-3,20-dione(allo)",n/a,10127,bmse000490,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10127,bmse000490,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10127,bmse000490,1
1,alpha-pinene-oxide,natural abundance,,,1,alpha-pinene-oxide,,Solute,Saturated,,,1,,Sigma,alpha-pinene-oxide,n/a,10149,bmse000491,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10149,bmse000491,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10149,bmse000491,1
1,(+)alpha-tocopherol,natural abundance,,,1,entity,,Solute,Saturated,,,1,,Sigma,(+)alpha-tocopherol,n/a,10169,bmse000492,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10169,bmse000492,1
1,Epsilon-caprolactone,natural abundance,,,1,Epsilon-caprolactone,,Solute,Saturated,,,1,,Sigma,Epsilon-caprolactone,n/a,10186,bmse000493,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10186,bmse000493,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10186,bmse000493,1
1,Ergosterol,natural abundance,,,1,Ergosterol,,Solute,Saturated,,,1,,Sigma,Ergosterol,n/a,10207,bmse000494,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10207,bmse000494,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10207,bmse000494,1
1,Fenchol,natural abundance,,,1,Fenchol,,Solute,Saturated,,,1,,Sigma,Fenchol,n/a,10230,bmse000495,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10230,bmse000495,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10230,bmse000495,1
1,Indanone,natural abundance,,,1,Indanone,,Solute,Saturated,,,1,,Sigma,Indanone,n/a,10252,bmse000496,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10252,bmse000496,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10252,bmse000496,1
1,Linoleic Acid,natural abundance,,,1,Linoleic,,Solute,Saturated,,,1,,Sigma,Linoleic Acid,n/a,10276,bmse000497,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10276,bmse000497,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10276,bmse000497,1
1,"(1S,2S,5R)-(+)-neomenthol",natural abundance,,,1,entity_1,,Solute,Saturated,,,1,,Sigma,"(1S,2S,5R)-(+)-neomenthol",n/a,10299,bmse000498,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10299,bmse000498,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10299,bmse000498,1
1,Nonanoic Acid,natural abundance,,,1,Nonanoic-Acid,,Solute,Saturated,,,1,,Sigma,Nonanoic Acid,n/a,10321,bmse000499,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10321,bmse000499,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10321,bmse000499,1
1,(R)-(-)-Carvone,natural abundance,,,1,(R)-(-)-Carvone,,Solute,Saturated,,,1,,Sigma,(R)-(-)-Carvone,n/a,10343,bmse000500,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10343,bmse000500,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10343,bmse000500,1
1,Retinyl palmitate,natural abundance,,,1,Retinyl-palmitate,,Solute,Saturated,,,1,,Sigma,Retinyl palmitate,n/a,10366,bmse000501,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10366,bmse000501,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10366,bmse000501,1
1,Octanoic Acid,natural abundance,,,1,Octanoic-Acid,,Solute,Saturated,,,1,,Sigma,Octanoic Acid,n/a,10389,bmse000502,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10389,bmse000502,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10389,bmse000502,1
1,p-cymene,natural abundance,,,1,p-cymene,,Solute,Saturated,,,1,,Sigma,p-cymene,n/a,10410,bmse000503,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10410,bmse000503,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10410,bmse000503,1
1,Terpinolene,natural abundance,,,1,Terpinolene,,Solute,Saturated,,,1,,Sigma,Terpinolene,n/a,10432,bmse000504,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10432,bmse000504,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10432,bmse000504,1
1,4-isopropylbenzyl alcohol,natural abundance,,,1,4-isopropylbenzyl,,Solute,Saturated,,,1,,Sigma,4-isopropylbenzyl alcohol,n/a,10452,bmse000505,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10452,bmse000505,1
1,biphenyl,natural abundance,,,1,biphenyl,,Solute,Saturated,,,1,,Sigma,biphenyl,n/a,10467,bmse000506,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10467,bmse000506,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10467,bmse000506,1
1,cholecalciferol,natural abundance,,,1,cholecalciferol,,Solute,Saturated,,,1,,Sigma,cholecalciferol,n/a,10489,bmse000507,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10489,bmse000507,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10489,bmse000507,1
1,cuminaldehyde,natural abundance,,,1,cuminaldehyde,,Solute,Saturated,,,1,,Sigma,cuminaldehyde,n/a,10512,bmse000508,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10512,bmse000508,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10512,bmse000508,1
1,Dodecanoic acid,natural abundance,,,1,Dodecanoic-acid,,Solute,Saturated,,,1,,Sigma,dodecanoic acid,n/a,10534,bmse000509,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10534,bmse000509,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10534,bmse000509,1
1,ergocalciferol,natural abundance,,,1,ergocalciferol,,Solute,Saturated,,,1,,Sigma,ergocalciferol,n/a,10555,bmse000510,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10555,bmse000510,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10555,bmse000510,1
1,quinidine,natural abundance,,,1,quinidine,,Solute,Saturated,,,1,,Sigma,quinidine,n/a,10578,bmse000511,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10578,bmse000511,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10578,bmse000511,1
1,cortexolone,natural abundance,,,1,cortexolone,,Solute,Saturated,,,1,,Sigma,reichstein's substance,n/a,10601,bmse000512,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10601,bmse000512,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10601,bmse000512,1
1,"1,4-cyclohexanedione",natural abundance,,,1,entity_1,,Solute,Saturated,,,1,,Sigma,"1,4-cyclohexanedione",n/a,10624,bmse000513,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10624,bmse000513,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10624,bmse000513,1
1,2-Indanone,natural abundance,,,1,2-Indanone,,Solute,Saturated,,,1,,Sigma,2-Indanone,n/a,10645,bmse000514,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10645,bmse000514,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10645,bmse000514,1
1,2-methylbenzyl alcohol,natural abundance,,,1,2-methylbenzyl-alcohol,,Solute,Saturated,,,1,,Sigma,2-methylbenzyl alcohol,n/a,10667,bmse000515,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10667,bmse000515,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10667,bmse000515,1
1,3-methylindole,natural abundance,,,1,3-methylindole,,Solute,Saturated,,,1,,Sigma,3-methylindole,n/a,10689,bmse000516,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10689,bmse000516,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10689,bmse000516,1
1,"4,4-dichlorobenzophenone",natural abundance,,,1,entity_1,,Solute,Saturated,,,1,,Sigma,"4,4-dichlorobenzophenone",n/a,10711,bmse000517,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10711,bmse000517,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10711,bmse000517,1
1,4-chloroacetophenone,natural abundance,,,1,4-chloroacetophenone,,Solute,Saturated,,,1,,Sigma,4-chloroacetophenone,n/a,10734,bmse000518,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10734,bmse000518,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10734,bmse000518,1
1,(+)-4-cholesten-3-one,natural abundance,,,1,(+)-4-cholesten-3-one,,Solute,Saturated,,,1,,Sigma,(+)-4-cholesten-3-one,n/a,10757,bmse000519,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10757,bmse000519,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10757,bmse000519,1
1,4-methylbenzyl alcohol,natural abundance,,,1,4-methylbenzyl-alcohol,,Solute,Saturated,,,1,,Sigma,4-methylbenzyl alcohol,n/a,10779,bmse000520,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10779,bmse000520,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10779,bmse000520,1
1,9_fluorenone,natural abundance,,,1,9_fluorenone,,Solute,Saturated,,,1,,Sigma,9_fluorenone,n/a,10801,bmse000521,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10801,bmse000521,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10801,bmse000521,1
1,adrenosterone,natural abundance,,,1,adrenosterone,,Solute,Saturated,,,1,,Sigma,adrenosterone,n/a,10824,bmse000522,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10824,bmse000522,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10824,bmse000522,1
1,eucalyptol,natural abundance,,,1,eucalyptol,,Solute,Saturated,,,1,,Sigma,eucalyptol,n/a,10846,bmse000523,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10846,bmse000523,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10846,bmse000523,1
1,fluorene,natural abundance,,,1,fluorene,,Solute,Saturated,,,1,,Sigma,fluorene,n/a,10869,bmse000524,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10869,bmse000524,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10869,bmse000524,1
1,jasmonic acid,natural abundance,,,1,jasmonic-acid,,Solute,Saturated,,,1,,Sigma,jasmonic acid,n/a,10892,bmse000525,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10892,bmse000525,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10892,bmse000525,1
1,o-xylene,natural abundance,,,1,o-xylene,,Solute,Saturated,,,1,,Sigma,o-xylene,n/a,10914,bmse000526,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10914,bmse000526,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10914,bmse000526,1
1,p-tolualdehyde,natural abundance,,,1,p-tolualdehyde,,Solute,Saturated,,,1,,Sigma,p-tolualdehyde,n/a,10937,bmse000527,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10937,bmse000527,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10937,bmse000527,1
1,stigmasterol,natural abundance,,,1,stigmasterol,,Solute,Saturated,,,1,,Sigma,stigmasterol,n/a,10960,bmse000528,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10960,bmse000528,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10960,bmse000528,1
1,11-alpha-hydroxyprogesterone,natural abundance,,,1,11-alpha-hydroxyprogesterone,,Solute,Saturated,,,1,,Sigma,11-alpha-hydroxyprogesterone,n/a,10982,bmse000529,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,10982,bmse000529,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,10982,bmse000529,1
1,"1,2,3,4-tetrahydronaphthalene",natural abundance,,,1,entity_1,,Solute,Saturated,,,1,,Sigma,"1,2,3,4-tetrahydronaphthalene",n/a,11004,bmse000530,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11004,bmse000530,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11004,bmse000530,1
1,1-methylnaphthalene,natural abundance,,,1,1-methylnaphthalene,,Solute,Saturated,,,1,,Sigma,1-methylnaphthalene,n/a,11026,bmse000531,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11026,bmse000531,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11026,bmse000531,1
1,1-naphthaldehyde,natural abundance,,,1,1-naphthaldehyde,,Solute,Saturated,,,1,,Sigma,1-naphthaldehyde,n/a,11048,bmse000532,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11048,bmse000532,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11048,bmse000532,1
1,"(1R,2R,4R)-dihydrocarveol",natural abundance,,,1,entity_1,,Solute,Saturated,,,1,,Sigma,"(1R,2R,4R)-dihydrocarveol",n/a,11070,bmse000533,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11070,bmse000533,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11070,bmse000533,1
1,(1R)-(-)-myrtenal,natural abundance,,,1,1R-myrtenal,,Solute,Saturated,,,1,,Sigma,(1R)-(-)-myrtenal,n/a,11092,bmse000534,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11092,bmse000534,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11092,bmse000534,1
1,21-hydroxyprogesterone,natural abundance,,,1,21-hydroxyprogesterone,,Solute,Saturated,,,1,,Sigma,21-hydroxyprogesterone,n/a,11113,bmse000535,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11113,bmse000535,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11113,bmse000535,1
1,2-hexenal,natural abundance,,,1,2-hexenal,,Solute,Saturated,,,1,,Sigma,2-hexenal,n/a,11135,bmse000536,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11135,bmse000536,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11135,bmse000536,1
1,2-methylnaphthalene,natural abundance,,,1,2-methylnaphthalene,,Solute,Saturated,,,1,,Sigma,2-methylnaphthalene,n/a,11157,bmse000537,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11157,bmse000537,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11157,bmse000537,1
1,3-hydroxy-2-methyl-4-pyrone,natural abundance,,,1,3-hydroxy-2-methyl-4-pyrone,,Solute,Saturated,,,1,,Sigma,3-hydroxy-2-methyl-4-pyrone,n/a,11177,bmse000538,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11177,bmse000538,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11177,bmse000538,1
1,3-isochromanone,natural abundance,,,1,3-isochromanone,,Solute,Saturated,,,1,,Sigma,3-isochromanone,n/a,11197,bmse000539,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11197,bmse000539,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11197,bmse000539,1
1,3-methylbenzyl alcohol,natural abundance,,,1,3-methylbenzyl-alcohol,,Solute,Saturated,,,1,,Sigma,3-methylbenzyl alcohol,n/a,11217,bmse000540,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11217,bmse000540,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11217,bmse000540,1
1,5-alpha-cholestan-3-beta-ol,natural abundance,,,1,5-alpha-cholestan-3-beta-ol,,Solute,Saturated,,,1,,Sigma,5-alpha-cholestan-3-beta-ol,n/a,11240,bmse000541,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11240,bmse000541,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11240,bmse000541,1
1,alpha-lipoic acid,natural abundance,,,1,alpha-lipoic-acid,,Solute,Saturated,,,1,,Sigma,alpha-lipoic acid,n/a,11262,bmse000542,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11262,bmse000542,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11262,bmse000542,1
1,androsterone,natural abundance,,,1,androsterone,,Solute,Saturated,,,1,,Sigma,androsterone,n/a,11284,bmse000543,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,11284,bmse000543,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11284,bmse000543,1
1,cholesteryl palmitate,natural abundance,,,1,cholesteryl-palmitate,,Solute,Saturated,,,1,,Sigma,cholesteryl palmitate,n/a,11307,bmse000544,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11307,bmse000544,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11307,bmse000544,1
1,cyclohexane,natural abundance,,,1,cyclohexane,,Solute,Saturated,,,1,,Sigma,cyclohexane,n/a,11330,bmse000545,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11330,bmse000545,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11330,bmse000545,1
1,Cyclohexanecarboxylic acid,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Cyclohexanecarboxylic acid,101834,11354,bmse000546,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,11354,bmse000546,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,11354,bmse000546,1
1,delta-tocopherol,natural abundance,,,1,delta-tocopherol,,Solute,Saturated,,,1,,Sigma,delta-tocopherol,n/a,11375,bmse000547,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11375,bmse000547,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11375,bmse000547,1
1,dibenzofuran,natural abundance,,,1,dibenzofuran,,Solute,Saturated,,,1,,Sigma,dibenzofuran,n/a,11397,bmse000548,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11397,bmse000548,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11397,bmse000548,1
1,estrone,natural abundance,,,1,estrone,,Solute,Saturated,,,1,,Sigma,estrone,n/a,11419,bmse000549,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11419,bmse000549,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11419,bmse000549,1
1,ethyl heptanoate,natural abundance,,,1,ethyl-heptanoate,,Solute,Saturated,,,1,,Sigma,ethyl heptanoate,n/a,11441,bmse000550,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11441,bmse000550,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11441,bmse000550,1
1,methyl jasmonate,natural abundance,,,1,methyl-jasmonate,,Solute,Saturated,,,1,,Sigma,methyl jasmonate,n/a,11462,bmse000551,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11462,bmse000551,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11462,bmse000551,1
1,m-tolualdehyde,natural abundance,,,1,m-tolualdehyde,,Solute,Saturated,,,1,,Sigma,m-tolualdehyde,n/a,11484,bmse000552,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11484,bmse000552,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11484,bmse000552,1
1,m-toluic acid,natural abundance,,,1,m-toluic-acid,,Solute,Saturated,,,1,,Sigma,m-toluic acid,n/a,11507,bmse000553,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11507,bmse000553,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11507,bmse000553,1
1,m-xylene,natural abundance,,,1,m-xylene,,Solute,Saturated,,,1,,Sigma,m-xylene,n/a,11530,bmse000554,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11530,bmse000554,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11530,bmse000554,1
1,myrtenol,natural abundance,,,1,myrtenol,,Solute,Saturated,,,1,,Sigma,myrtenol,n/a,11552,bmse000555,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11552,bmse000555,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11552,bmse000555,1
1,o-tolualdehyde,natural abundance,,,1,o-tolualdehyde,,Solute,Saturated,,,1,,Sigma,o-tolualdehyde,n/a,11574,bmse000556,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11574,bmse000556,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11574,bmse000556,1
1,o-toluic acid,natural abundance,,,1,o-toluic-acid,,Solute,Saturated,,,1,,Sigma,o-toluic acid,n/a,11597,bmse000557,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11597,bmse000557,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11597,bmse000557,1
1,pentadecanoic acid,natural abundance,,,1,pentadecanoic-acid,,Solute,Saturated,,,1,,Sigma,pentadecanoic acid,n/a,11620,bmse000558,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11620,bmse000558,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11620,bmse000558,1
1,(s)-(-)-perillyl alcohol,natural abundance,,,1,(s)-(-)-perillyl-alcohol,,Solute,Saturated,,,1,,Sigma,(s)-(-)-perillyl alcohol,n/a,11641,bmse000559,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11641,bmse000559,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11641,bmse000559,1
1,phenanthrene,natural abundance,,,1,phenanthrene,,Solute,Saturated,,,1,,Sigma,phenanthrene,n/a,11663,bmse000560,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11663,bmse000560,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11663,bmse000560,1
1,pinocarveol,natural abundance,,,1,pinocarveol,,Solute,Saturated,,,1,,Sigma,pinocarveol,n/a,11685,bmse000561,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11685,bmse000561,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11685,bmse000561,1
1,retinoic acid,natural abundance,,,1,retinoic-acid,,Solute,Saturated,,,1,,Sigma,retinoic acid,n/a,11707,bmse000562,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11707,bmse000562,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11707,bmse000562,1
1,undecanoic acid,natural abundance,,,1,undecanoic-acid,,Solute,Saturated,,,1,,Sigma,undecanoic acid,n/a,11729,bmse000563,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11729,bmse000563,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11729,bmse000563,1
1,9-hydroxyfluorene,natural abundance,,,1,9-hydroxyfluorene,,Solute,Saturated,,,1,,Sigma,9-hydroxyfluorene,n/a,11750,bmse000564,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11750,bmse000564,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11750,bmse000564,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,12112,bmse000581,1
1,cis-5-dodecenoic acid,natural abundance,,,1,cis-5-dodecenoic-acid,,Solute,Saturated,,,1,,Sigma,cis-5-dodecenoic acid,n/a,11772,bmse000565,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11772,bmse000565,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11772,bmse000565,1
1,glyceryl tridecanoate,natural abundance,,,1,glyceryl-tridecanoate,,Solute,Saturated,,,1,,Sigma,glyceryl tridecanoate,n/a,11794,bmse000566,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11794,bmse000566,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11794,bmse000566,1
1,tetrabromobisphenol A,natural abundance,,,1,tetrabromobisphenol-A,,Solute,Saturated,,,1,,Sigma,"3,3,5,5-tetrabromobisphenol A",n/a,11816,bmse000567,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11816,bmse000567,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11816,bmse000567,1
1,"1,2-dichloroethane",natural abundance,,,1,entity_1,,Solute,Saturated,,,1,,Sigma,"1,2-dichloroethane",n/a,11839,bmse000568,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,11839,bmse000568,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,11839,bmse000568,1
1,"1,6-anhydro-beta-d-glucose",natural abundance,,,1,entity_1,,Solute,100,,,mM,,sigma,"1,6-anhydro-beta-d-glucose",n/a,11860,bmse000569,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,11860,bmse000569,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,11860,bmse000569,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,11860,bmse000569,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,11860,bmse000569,1
1,(S)-(+)-2-hydroxy-3-methylbutyric acid,natural abundance,,,1,(S)-(+)-2-hydroxy-3-methylbutyric-acid,,Solute,100,,,mM,,sigma,(S)-(+)-2-hydroxy-3-methylbutyric acid,n/a,11881,bmse000570,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,11881,bmse000570,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,11881,bmse000570,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,11881,bmse000570,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,11881,bmse000570,1
1,2-hydroxyhexanoic acid,natural abundance,,,1,2-hydroxyhexanoic-acid,,Solute,100,,,mM,,sigma,2-hydroxyhexanoic acid,n/a,11902,bmse000571,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,11902,bmse000571,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,11902,bmse000571,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,11902,bmse000571,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,11902,bmse000571,1
1,2-hydroxyoctanoic acid,natural abundance,,,1,2-hydroxyoctanoic-acid,,Solute,100,,,mM,,sigma,2-hydroxyoctanoic acid,n/a,11923,bmse000572,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,11923,bmse000572,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,11923,bmse000572,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,11923,bmse000572,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,11923,bmse000572,1
1,3-hydroxymandelic acid,natural abundance,,,1,3-hydroxymandelic-acid,,Solute,100,,,mM,,sigma,3-hydroxymandelic acid,n/a,11945,bmse000573,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,11945,bmse000573,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,11945,bmse000573,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,11945,bmse000573,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,11945,bmse000573,1
1,3-methyl-2-oxopentanoic acid,natural abundance,,,1,3-methyl-2-oxopentanoic-acid,,Solute,100,,,mM,,sigma,3-methyl-2-oxopentanoic acid,n/a,11967,bmse000574,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,11967,bmse000574,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,11967,bmse000574,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,11967,bmse000574,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,11967,bmse000574,1
1,3-methylglutaric acid,natural abundance,,,1,3-methylglutaric-acid,,Solute,100,,,mM,,sigma,3-methylglutaric acid,n/a,11988,bmse000575,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,11988,bmse000575,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,11988,bmse000575,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,11988,bmse000575,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,11988,bmse000575,1
1,acetosyringone,natural abundance,,,1,acetosyringone,,Solute,Saturated,,,1,,Sigma,acetosyringone,n/a,12010,bmse000576,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,12010,bmse000576,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,12010,bmse000576,1
1,(-)-cotinine,natural abundance,,,1,(-)-cotinine,,Solute,100,,,mM,,sigma,(-)-cotinine,n/a,12033,bmse000577,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,12033,bmse000577,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,12033,bmse000577,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,12033,bmse000577,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,12033,bmse000577,1
1,ethylmalonic acid,natural abundance,,,1,ethylmalonic-acid,,Solute,100,,,mM,,sigma,ethylmalonic acid,n/a,12055,bmse000578,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,12055,bmse000578,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,12055,bmse000578,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,12055,bmse000578,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,12055,bmse000578,1
1,monoethyl malonate,natural abundance,,,1,monoethyl-malonate,,Solute,100,,,mM,,sigma,monoethyl malonate,n/a,12077,bmse000579,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,12077,bmse000579,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,12077,bmse000579,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,12077,bmse000579,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,12077,bmse000579,1
1,mono-methyl glutarate,natural abundance,,,1,mono-methyl-glutarate,,Solute,100,,,mM,,sigma,mono-methyl glutarate,n/a,12097,bmse000580,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,12097,bmse000580,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,12097,bmse000580,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,12097,bmse000580,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,12097,bmse000580,1
1,3-methyl-2-butenoic acid,natural abundance,,,1,3-methyl-2-butenoic-acid,,Solute,100,,,mM,,sigma,3-methyl-2-butenoic acid,n/a,12112,bmse000581,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,12112,bmse000581,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,12112,bmse000581,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,12112,bmse000581,1
1,p-hydroxybenzaldehyde,natural abundance,,,1,4-Hydroxybenzaldehyde,,Solute,Saturated,,,1,,John Ralph Lab,p-hydroxybenzaldehyde,n/a,12134,bmse000582,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,12134,bmse000582,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,12134,bmse000582,1
1,4-hydroxybenzoic acid,natural abundance,,,1,4-Hydroxy-benzoic-acid,,Solute,Saturated,,,1,,John Ralph Lab,4-hydroxybenzoic acid,n/a,12157,bmse000583,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,12157,bmse000583,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,12157,bmse000583,1
1,acetovanillone,natural abundance,,,1,acetovanillone,,Solute,Saturated,,,1,,John Ralph Lab,acetovanillone,n/a,12180,bmse000584,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,12180,bmse000584,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,12180,bmse000584,1
1,dihydroconiferyl alcohol,natural abundance,,,1,dihydroconiferyl-alcohol,,Solute,Saturated,,,1,,John Ralph Lab,dihydroconiferyl alcohol,n/a,12203,bmse000585,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,12203,bmse000585,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,12203,bmse000585,1
1,dihydro-sinapyl alcohol,natural abundance,,,1,dihydro-sinapyl-alcohol,,Solute,Saturated,,,1,,John Ralph Lab,dihydro-sinapyl alcohol,n/a,12226,bmse000586,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,12226,bmse000586,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,12226,bmse000586,1
1,ferulic acid,natural abundance,,,1,Ferulic-acid,,Solute,Saturated,,,1,,John Ralph Lab,ferulic acid,n/a,12249,bmse000587,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,12249,bmse000587,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,12249,bmse000587,1
1,gly-pro,natural abundance,,,1,gly-pro,,Solute,100,,,mM,,sigma,gly-pro,n/a,12272,bmse000588,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,12272,bmse000588,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,12272,bmse000588,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,12272,bmse000588,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,12272,bmse000588,1
1,methyl sinapate,natural abundance,,,1,methyl-sinapate,,Solute,Saturated,,,1,,John Ralph Lab,methyl sinapate,n/a,12294,bmse000589,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,12294,bmse000589,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,12294,bmse000589,1
1,palmitic acid,natural abundance,,,1,palmitic-acid,,Solute,Saturated,,,1,,Sigma,palmitic acid,n/a,12316,bmse000590,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,12316,bmse000590,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,12316,bmse000590,1
1,p-coumaric acid,natural abundance,,,1,p-coumaric-acid,,Solute,Saturated,,,1,,John Ralph Lab,p-coumaric acid,n/a,12337,bmse000591,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,12337,bmse000591,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,12337,bmse000591,1
1,p-coumaryl alcohol,natural abundance,,,1,p-coumaryl-alcohol,,Solute,Saturated,,,1,,John Ralph Lab,p-coumaryl alcohol,n/a,12360,bmse000592,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,12360,bmse000592,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,12360,bmse000592,1
1,p-hydroxyacetophenone,natural abundance,,,1,p-hydroxyacetophenone,,Solute,Saturated,,,1,,John Ralph Lab,p-hydroxyacetophenone,n/a,12382,bmse000593,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,12382,bmse000593,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,12382,bmse000593,1
1,sinapinic acid,natural abundance,,,1,sinapinic-acid,,Solute,Saturated,,,1,,John Ralph Lab,sinapinic acid,n/a,12405,bmse000594,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,12405,bmse000594,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,12405,bmse000594,1
1,syringaldehyde,natural abundance,,,1,syringaldehyde,,Solute,Saturated,,,1,,Sigma,syringaldehyde,n/a,12428,bmse000595,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,12428,bmse000595,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,12428,bmse000595,1
1,trans-3-hexenedioic acid,natural abundance,,,1,trans-3-hexenedioic-acid,,Solute,100,,,mM,,sigma,trans-3-hexenedioic acid,n/a,12451,bmse000596,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,12451,bmse000596,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,12451,bmse000596,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,12451,bmse000596,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,12451,bmse000596,1
1,vanillin,natural abundance,,,1,vanillin,,Solute,Saturated,,,1,,John Ralph Lab,vanillin,n/a,12473,bmse000597,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,12473,bmse000597,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,12473,bmse000597,1
1,17-alpha-hydroxyprogesterone,natural abundance,,,1,17-alpha-hydroxyprogesterone,,Solute,Saturated,,,1,,Sigma,17-alpha-hydroxyprogesterone,n/a,12496,bmse000598,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,12496,bmse000598,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,12496,bmse000598,1
1,4-isopropylbenzyl alcohol,natural abundance,,,1,4-isopropylbenzyl-alcohol,,Solute,Saturated,,,1,,Sigma,4-isopropylbenzyl alcohol,n/a,12519,bmse000599,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,12519,bmse000599,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,12519,bmse000599,1
1,(+)alpha-tocopherol,natural abundance,,,1,(+)alpha-tocopherol,,Solute,Saturated,,,1,,Sigma,(+)alpha-tocopherol,n/a,12540,bmse000600,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,12540,bmse000600,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,12540,bmse000600,1
1,coniferaldehyde,natural abundance,,,1,coniferaldehyde,,Solute,Saturated,,,1,,John Ralph Lab,coniferaldehyde,n/a,12561,bmse000601,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,12561,bmse000601,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,12561,bmse000601,1
1,coniferyl alcohol,natural abundance,,,1,coniferyl-alcohol,,Solute,Saturated,,,1,,John Ralph Lab,coniferyl alcohol,n/a,12584,bmse000602,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,12584,bmse000602,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,12584,bmse000602,1
1,cyclohexanecarboxylic acid,natural abundance,,,1,cyclohexanecarboxylic-acid,,Solute,Saturated,,,1,,Sigma,cyclohexanecarboxylic acid,n/a,12607,bmse000603,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,12607,bmse000603,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,12607,bmse000603,1
1,Linoleic Acid,natural abundance,,,1,Linoleic-Acid,,Solute,Saturated,,,1,,Sigma,Linoleic Acid,n/a,12628,bmse000604,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,12628,bmse000604,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,12628,bmse000604,1
1,methyl 4-coumarate,natural abundance,,,1,methyl-4-coumarate,,Solute,Saturated,,,1,,John Ralph Lab,methyl 4-coumarate,n/a,12650,bmse000605,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,12650,bmse000605,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,12650,bmse000605,1
1,sinapaldehyde,natural abundance,,,1,sinapaldehyde,,Solute,Saturated,,,1,,John Ralph Lab,sinapaldehyde,n/a,12673,bmse000606,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,12673,bmse000606,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,12673,bmse000606,1
1,syringic acid,natural abundance,,,1,syringic-acid,,Solute,Saturated,,,1,,John Ralph Lab,syringic acid,n/a,12696,bmse000607,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,12696,bmse000607,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,12696,bmse000607,1
1,coniferin,natural abundance,,,1,coniferin,,Solute,Saturated,,,1,,John Ralph Lab,coniferin,n/a,12719,bmse000608,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,12719,bmse000608,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,12719,bmse000608,1
1,methyl ferulate,natural abundance,,,1,methyl-ferulate,,Solute,Saturated,,,1,,John Ralph Lab,methyl ferulate,n/a,12740,bmse000609,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,12740,bmse000609,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,12740,bmse000609,1
1,n-acetylglycine,natural abundance,,,1,n-acetylglycine,,Solute,100,,,mM,,sigma,n-acetylglycine,n/a,12762,bmse000610,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,12762,bmse000610,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,12762,bmse000610,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,12762,bmse000610,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,12762,bmse000610,1
1,p-coumaraldehyde,natural abundance,,,1,p-coumaraldehyde,,Solute,Saturated,,,1,,John Ralph Lab,p-coumaraldehyde,n/a,12782,bmse000611,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,12782,bmse000611,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,12782,bmse000611,1
1,sinapyl alcohol,natural abundance,,,1,sinapyl-alcohol,,Solute,Saturated,,,1,,John Ralph Lab,sinapyl alcohol,n/a,12804,bmse000612,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,12804,bmse000612,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,12804,bmse000612,1
1,syringin,natural abundance,,,1,syringin,,Solute,Saturated,,,1,,John Ralph Lab,syringin,n/a,12825,bmse000613,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,12825,bmse000613,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,12825,bmse000613,1
1,vanillic acid,natural abundance,,,1,vanillic-acid,,Solute,Saturated,,,1,,John Ralph Lab,vanillic acid,n/a,12846,bmse000614,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,12846,bmse000614,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,12846,bmse000614,1
1,2-furoylglycine,natural abundance,,,1,2-furoylglycine,,Solute,100,,,mM,,sigma,2-furoylglycine,n/a,12868,bmse000615,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,12868,bmse000615,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,12868,bmse000615,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,12868,bmse000615,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,12868,bmse000615,1
1,2-octenoic acid,natural abundance,,,1,2-octenoic-acid,,Solute,100,,,mM,,sigma,2-octenoic acid,n/a,12890,bmse000616,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,12890,bmse000616,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,12890,bmse000616,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,12890,bmse000616,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,12890,bmse000616,1
1,2-phenylbutyric acid,natural abundance,,,1,2-phenylbutyric-acid,,Solute,100,,,mM,,sigma,2-phenylbutyric acid,n/a,12913,bmse000617,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,12913,bmse000617,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,12913,bmse000617,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,12913,bmse000617,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,12913,bmse000617,1
1,3-hydroxy-4-methoxycinnamic acid,natural abundance,,,1,3-hydroxy-4-methoxycinnamic-acid,,Solute,100,,,mM,,sigma,3-hydroxy-4-methoxycinnamic acid,n/a,12935,bmse000618,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,12935,bmse000618,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,12935,bmse000618,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,12935,bmse000618,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,12935,bmse000618,1
1,3-methyladipic acid,natural abundance,,,1,3-methyladipic-acid,,Solute,100,,,mM,,sigma,3-methyladipic acid,n/a,12958,bmse000619,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,12958,bmse000619,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,12958,bmse000619,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,12958,bmse000619,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,12958,bmse000619,1
1,3-methylsalicylic acid,natural abundance,,,1,3-methylsalicylic-acid,,Solute,100,,,mM,,sigma,3-methylsalicylic acid,n/a,12981,bmse000620,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,12981,bmse000620,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,12981,bmse000620,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,12981,bmse000620,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,12981,bmse000620,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,13336,bmse000637,1
1,3-pyridine aldoxime,natural abundance,,,1,3-pyridine-aldoxime,,Solute,100,,,mM,,sigma,3-pyridine aldoxime,n/a,13004,bmse000621,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,13004,bmse000621,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,13004,bmse000621,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,13004,bmse000621,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,13004,bmse000621,1
1,3-pyridinecarbonitrile,natural abundance,,,1,3-pyridinecarbonitrile,,Solute,100,,,mM,,sigma,3-pyridinecarbonitrile,n/a,13026,bmse000622,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,13026,bmse000622,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,13026,bmse000622,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,13026,bmse000622,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,13026,bmse000622,1
1,4-hydroxybenzyl alcohol,natural abundance,,,1,4-hydroxybenzyl-alcohol,,Solute,100,,,mM,,sigma,4-hydroxybenzyl alcohol,n/a,13048,bmse000623,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,13048,bmse000623,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,13048,bmse000623,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,13048,bmse000623,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,13048,bmse000623,1
1,4-methylsalicylic acid,natural abundance,,,1,4-methylsalicylic-acid,,Solute,100,,,mM,,sigma,4-methylsalicylic acid,n/a,13070,bmse000624,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,13070,bmse000624,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,13070,bmse000624,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,13070,bmse000624,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,13070,bmse000624,1
1,4-methylvaleric acid,natural abundance,,,1,4-methylvaleric-acid,,Solute,Saturated,,,1,,Sigma,4-methylvaleric acid,n/a,13093,bmse000625,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,13093,bmse000625,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,13093,bmse000625,1
1,5_methoxytryptamine,natural abundance,,,1,5_methoxytryptamine,,Solute,Saturated,,,1,,Sigma,5_methoxytryptamine,n/a,13116,bmse000626,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,13116,bmse000626,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,13116,bmse000626,1
1,bilirubin,natural abundance,,,1,bilirubin,,Solute,Saturated,,,1,,Sigma,bilirubin,n/a,13139,bmse000627,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,13139,bmse000627,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,13139,bmse000627,1
1,cis-fenpropimorph,natural abundance,,,1,cis-fenpropimorph,,Solute,Saturated,,,1,,Sigma,cis-fenpropimorph,n/a,13162,bmse000628,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,13162,bmse000628,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,13162,bmse000628,1
1,L-4-hydroxyphenylglycine,natural abundance,,,1,L-4-hydroxyphenylglycine,,Solute,100,,,mM,,sigma,L-4-hydroxyphenylglycine,n/a,13185,bmse000629,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,13185,bmse000629,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,13185,bmse000629,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,13185,bmse000629,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,13185,bmse000629,1
1,N-cyclohexylformamide,natural abundance,,,1,N-cyclohexylformamide,,Solute,100,,,mM,,sigma,N-cyclohexylformamide,n/a,13208,bmse000630,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,13208,bmse000630,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,13208,bmse000630,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,13208,bmse000630,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,13208,bmse000630,1
1,O-phospho-DL-threonine,natural abundance,,,1,O-phospho-DL-threonine,,Solute,100,,,mM,,sigma,O-phospho-DL-threonine,n/a,13231,bmse000631,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,13231,bmse000631,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,13231,bmse000631,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,13231,bmse000631,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,13231,bmse000631,1
1,sulfoacetic acid,natural abundance,,,1,sulfoacetic-acid,,Solute,100,,,mM,,sigma,sulfoacetic acid,n/a,13253,bmse000632,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,13253,bmse000632,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,13253,bmse000632,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,13253,bmse000632,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,13253,bmse000632,1
1,tetrachloroethylene,natural abundance,,,1,tetrachloroethylene,,Solute,Saturated,,,1,,Sigma,tetrachloroethylene,n/a,13274,bmse000633,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,13274,bmse000633,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,13274,bmse000633,1
1,"4,4-DDT",natural abundance,,,1,entity_1,,Solute,Saturated,,,1,,Sigma,"4,4-DDT",n/a,13291,bmse000634,1
2,benzene,100% deuterated,,,1,,,Solvent,100,,,%,,,,,13291,bmse000634,1
3,TMS,,,,1,,,Reference,10,,,mM,,,,,13291,bmse000634,1
1,4-chlorophenoxyacetic acid,natural abundance,,,1,4-chlorophenoxyacetic-acid,,Solute,100,,,mM,,sigma,4-chlorophenoxyacetic acid,n/a,13310,bmse000635,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,13310,bmse000635,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,13310,bmse000635,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,13310,bmse000635,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,13310,bmse000635,1
1,phenylacetylglycine,natural abundance,,,1,phenylacetylglycine,,Solute,100,,,mM,,sigma,phenylacetylglycine,n/a,13323,bmse000636,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,13323,bmse000636,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,13323,bmse000636,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,13323,bmse000636,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,13323,bmse000636,1
1,phosphonoacetic acid,natural abundance,,,1,phosphonoacetic-acid,,Solute,100,,,mM,,sigma,phosphonoacetic acid,n/a,13336,bmse000637,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,13336,bmse000637,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,13336,bmse000637,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,13336,bmse000637,1
1,(S)-(-)-perillaldehyde,natural abundance,,,1,S-perillaldehyde,,Solute,Saturated,,,1,,Sigma,(S)-(-)-perillaldehyde,n/a,13351,bmse000638,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,13351,bmse000638,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,13351,bmse000638,1
1,1-methylnicotinamide,natural abundance,,,1,1-methylnicotinamide,,Solute,Saturated,,,1,,Sigma,1-methylnicotinamide iodide,n/a,13373,bmse000639,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,13373,bmse000639,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,13373,bmse000639,1
1,"2,4,5-trichlorophenoxyacetic acid",natural abundance,,,1,entity_1,,Solute,Saturated,,,mM,,Sigma,"2,4,5-trichlorophenoxyacetic acid",n/a,13395,bmse000640,1
2,benzene,100% deuterated,,,1,,,Solvent,100,,,%,,,,,13395,bmse000640,1
3,TMS,,,,1,,,Reference,10,,,mM,,,,,13395,bmse000640,1
1,3-ureidopropionic acid,natural abundance,,,1,3-ureidopropionic-acid,,Solute,Saturated,,,1,,Sigma,3-ureidopropionic acid,n/a,13417,bmse000641,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,13417,bmse000641,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,13417,bmse000641,1
1,beta-Estradiol,natural abundance,,,1,beta-Estradiol,,Solute,Saturated,,,1,,Sigma,beta-Estradiol,n/a,13439,bmse000642,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,13439,bmse000642,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,13439,bmse000642,1
1,elaidic acid,natural abundance,,,1,elaidic-acid,,Solute,Saturated,,,1,,Sigma,elaidic acid,n/a,13461,bmse000643,1
2,methanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,13461,bmse000643,1
3,TMS,,,,1,,,Reference,10,,,mM,,,,,13461,bmse000643,1
1,glycodesoxycholic acid,natural abundance,,,1,glycodesoxycholic-acid,,Solute,Saturated,,,1,,Sigma,glycodesoxycholic acid,n/a,13483,bmse000644,1
2,methanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,13483,bmse000644,1
3,TMS,,,,1,,,Reference,10,,,mM,,,,,13483,bmse000644,1
1,indole-3-carboxaldehyde,natural abundance,,,1,indole-3-carboxaldehyde,,Solute,Saturated,,,1,,Sigma,indole-3-carboxaldehyde,n/a,13505,bmse000645,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,13505,bmse000645,1
3,TMS,,,,1,,,Reference,0.01,,,%,,,,,13505,bmse000645,1
1,indole-3-pyruvic acid,natural abundance,,,1,indole-3-pyruvic-acid,,Solute,Saturated,,,1,,Sigma,indole-3-pyruvic acid,n/a,13528,bmse000646,1
2,methanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,13528,bmse000646,1
3,TMS,,,,1,,,Reference,10,,,mM,,,,,13528,bmse000646,1
1,metaldehyde,natural abundance,,,1,metaldehyde,,Solute,Saturated,,,1,,Sigma,metaldehyde,n/a,13550,bmse000647,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,13550,bmse000647,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,13550,bmse000647,1
1,rosmarinic acid,natural abundance,,,1,rosmarinic-acid,,Solute,Saturated,,,1,,Sigma,rosmarinic acid,n/a,13571,bmse000648,1
2,methanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,13571,bmse000648,1
3,TMS,,,,1,,,Reference,10,,,mM,,,,,13571,bmse000648,1
1,atropine,natural abundance,,,1,atropine,,Solute,100,,,mM,,sigma,atropine,n/a,13593,bmse000649,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,13593,bmse000649,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,13593,bmse000649,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,13593,bmse000649,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,13593,bmse000649,1
1,cholic acid,natural abundance,,,1,cholic-acid,,Solute,100,,,mM,,sigma,cholic acid,n/a,13615,bmse000650,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,13615,bmse000650,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,13615,bmse000650,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,13615,bmse000650,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,13615,bmse000650,1
1,glycocholic acid,natural abundance,,,1,glycocholic-acid,,Solute,100,,,mM,,sigma,glycocholic acid hydrate,n/a,13637,bmse000651,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,13637,bmse000651,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,13637,bmse000651,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,13637,bmse000651,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,13637,bmse000651,1
1,lactulose,natural abundance,,,1,lactulose,,Solute,100,,,mM,,sigma,lactulose,n/a,13660,bmse000652,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,13660,bmse000652,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,13660,bmse000652,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,13660,bmse000652,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,13660,bmse000652,1
1,"O,O-diethyl thiophosphate",natural abundance,,,1,entity_1,,Solute,100,,,mM,,sigma,"O,O-diethyl thiophosphate",n/a,13682,bmse000653,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,13682,bmse000653,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,13682,bmse000653,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,13682,bmse000653,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,13682,bmse000653,1
1,2-methylglutaric acid,natural abundance,,,1,2-methylglutaric-acid,,Solute,100,,,mM,,sigma,2-methylglutaric acid,n/a,13703,bmse000654,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,13703,bmse000654,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,13703,bmse000654,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,13703,bmse000654,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,13703,bmse000654,1
1,"cis-1,2-dihydronaphthalene-1,2-diol",natural abundance,,,1,"cis-1,2-dihydronaphthalene-1,2-diol",,Solute,100,,,mM,,sigma,"cis-1,2-dihydronaphthalene-1,2-diol",n/a,13726,bmse000655,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,13726,bmse000655,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,13726,bmse000655,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,13726,bmse000655,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,13726,bmse000655,1
1,cyanamide,natural abundance,,,1,cyanamide,,Solute,100,,,mM,,sigma,cyanamide,n/a,13749,bmse000656,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,13749,bmse000656,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,13749,bmse000656,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,13749,bmse000656,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,13749,bmse000656,1
1,N-cyclohexylsulfamic acid,natural abundance,,,1,N-cyclohexylsulfamic-acid,,Solute,100,,,mM,,sigma,N-cyclohexylsulfamic acid,n/a,13767,bmse000657,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,13767,bmse000657,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,13767,bmse000657,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,13767,bmse000657,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,13767,bmse000657,1
1,phenylacetylglycine,natural abundance,,,1,phenylacetylglycine,,Solute,100,,,mM,,sigma,phenylacetylglycine,n/a,13789,bmse000658,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,13789,bmse000658,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,13789,bmse000658,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,13789,bmse000658,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,13789,bmse000658,1
1,2-phenylethanol,natural abundance,,,1,2-phenylethanol,,Solute,100,,,mM,,sigma,2-phenylethanol,n/a,13812,bmse000659,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,13812,bmse000659,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,13812,bmse000659,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,13812,bmse000659,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,13812,bmse000659,1
1,phosphonoacetic acid,natural abundance,,,1,phosphonoacetic-acid,,Solute,100,,,mM,,sigma,phosphonoacetic acid,n/a,13834,bmse000660,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,13834,bmse000660,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,13834,bmse000660,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,13834,bmse000660,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,13834,bmse000660,1
1,"2,5-dichlorohydroquinone",natural abundance,,,1,entity_1,,Solute,Saturated,,,1,,Sigma,"2,5-dichlorohydroquinone",n/a,13855,bmse000661,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,13855,bmse000661,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,13855,bmse000661,1
1,4-isopropylbenzoic acid,natural abundance,,,1,4-isopropylbenzoic-acid,,Solute,Saturated,,,1,,Sigma,4-isopropylbenzoic acid,n/a,13877,bmse000662,1
2,ethanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,13877,bmse000662,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,13877,bmse000662,1
1,cortisone,natural abundance,,,1,cortisone,,Solute,Saturated,,,1,,Sigma,cortisone,n/a,13900,bmse000663,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,13900,bmse000663,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,13900,bmse000663,1
1,erythromycin,natural abundance,,,1,erythromycin,,Solute,Saturated,,,1,,Sigma,erythromycin,n/a,13923,bmse000664,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,13923,bmse000664,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,13923,bmse000664,1
1,trans_dehydroandrosterone,natural abundance,,,1,trans_dehydroandrosterone,,Solute,Saturated,,,1,,Sigma,trans_dehydroandrosterone,n/a,13944,bmse000665,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,13944,bmse000665,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,13944,bmse000665,1
1,carbazole,natural abundance,,,1,carbazole,,Solute,Saturated,,,1,,Sigma,carbazole,n/a,13965,bmse000666,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,13965,bmse000666,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,13965,bmse000666,1
1,alpha_terpineol,natural abundance,,,1,alpha_terpineol,,Solute,Saturated,,,1,,Sigma,alpha_terpineol,n/a,13986,bmse000667,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,13986,bmse000667,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,13986,bmse000667,1
1,benzamide,natural abundance,,,1,benzamide,,Solute,Saturated,,,1,,Sigma,benzamide,n/a,14007,bmse000668,1
2,ethanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14007,bmse000668,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,14007,bmse000668,1
1,corticosterone,natural abundance,,,1,corticosterone,,Solute,Saturated,,,1,,Sigma,corticosterone,n/a,14028,bmse000669,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14028,bmse000669,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,14028,bmse000669,1
1,4_hydroxyacetophenone,natural abundance,,,1,p-hydroxyacetophenone,,Solute,Saturated,,,1,,Sigma,4_hydroxyacetophenone,n/a,14050,bmse000670,1
2,ethanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14050,bmse000670,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,14050,bmse000670,1
1,"2,2-bis(4-chlorophenyl)ethanol",natural abundance,,,1,2_2_bis4_chlorophenylethanol,,Solute,Saturated,,,1,,Sigma,"2,2-bis(4-chlorophenyl)ethanol",n/a,14071,bmse000671,1
2,benzene,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14071,bmse000671,1
3,TMS,,,,1,,,Reference,10,,,mM,,,,,14071,bmse000671,1
1,"2,4-Dichlorobenzoic acid",natural abundance,,,1,2_4_dichlorobenzoic_acid,,Solute,Saturated,,,1,,Sigma,"2,4-Dichlorobenzoic acid",n/a,14093,bmse000672,1
2,benzene,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14093,bmse000672,1
3,TMS,,,,1,,,Reference,10,,,mM,,,,,14093,bmse000672,1
1,"2,5-dichlorophenol",natural abundance,,,1,2_5_dichlorophenol,,Solute,Saturated,,,1,,Sigma,"2,5-dichlorophenol",n/a,14114,bmse000673,1
2,benzene,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14114,bmse000673,1
3,TMS,,,,1,,,Reference,10,,,mM,,,,,14114,bmse000673,1
1,"2,6-dichlorophenol",natural abundance,,,1,2_6_dichlorophenol,,Solute,Saturated,,,1,,Sigma,"2,6-dichlorophenol",n/a,14136,bmse000674,1
2,benzene,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14136,bmse000674,1
3,TMS,,,,1,,,Reference,10,,,mM,,,,,14136,bmse000674,1
1,hydrocinnamic acid,natural abundance,,,1,hydrocinnamic_acid,,Solute,Saturated,,,1,,Sigma,hydrocinnamic acid,n/a,14157,bmse000675,1
2,benzene,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14157,bmse000675,1
3,TMS,,,,1,,,Reference,10,,,mM,,,,,14157,bmse000675,1
1,nitrobenzene,natural abundance,,,1,nitrobenzene,,Solute,Saturated,,,1,,Sigma,nitrobenzene,n/a,14178,bmse000676,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14178,bmse000676,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,14178,bmse000676,1
1,salicylaldehyde,natural abundance,,,1,salicylaldehyde,,Solute,Saturated,,,1,,Sigma,salicylaldehyde,n/a,14199,bmse000677,1
2,benzene,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14199,bmse000677,1
3,TMS,,,,1,,,Reference,10,,,mM,,,,,14199,bmse000677,1
1,"2,4,6-trichlorophenol",natural abundance,,,1,entity_1,,Solute,Saturated,,,1,,Sigma,"2,4,6-Trichlorophenol",n/a,14220,bmse000678,1
2,ethanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14220,bmse000678,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,14220,bmse000678,1
1,2-naphthaldehyde,natural abundance,,,1,2-naphthaldehyde,,Solute,Saturated,,,1,,Sigma,2-Naphthaldehyde,n/a,14241,bmse000679,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14241,bmse000679,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,14241,bmse000679,1
1,"3,4-dihydroxyhydrocinnamate",natural abundance,,,1,entity_1,,Solute,Saturated,,,1,,Sigma,"3,4-Dihydroxyhydrocinnamate",n/a,14262,bmse000680,1
2,ethanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14262,bmse000680,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,14262,bmse000680,1
1,4-ethylphenol,natural abundance,,,1,4-ethylphenol,,Solute,Saturated,,,1,,Sigma,4-Ethylphenol,n/a,14284,bmse000681,1
2,benzene,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14284,bmse000681,1
3,TMS,,,,1,,,Reference,10,,,mM,,,,,14284,bmse000681,1
1,homoveratric acid,natural abundance,,,1,homoveratric-acid,,Solute,Saturated,,,1,,Sigma,Homoveratric acid,n/a,14306,bmse000682,1
2,ethanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14306,bmse000682,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,14306,bmse000682,1
1,2-naphthalenemethanol,natural abundance,,,1,2-naphthalenemethanol,,Solute,Saturated,,,1,,Sigma,2-naphthalenemethanol,n/a,14327,bmse000683,1
2,ethanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14327,bmse000683,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,14327,bmse000683,1
1,"DL-3,4-dihydroxymandelic acid",natural abundance,,,1,entity_1,,Solute,Saturated,,,1,,Sigma,"DL-3,4-dihydroxymandelic acid",n/a,14349,bmse000684,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,14349,bmse000684,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,14349,bmse000684,1
1,indole-3-pyruvic acid,natural abundance,,,1,indole-3-pyruvic-acid,,Solute,Saturated,,,1,,Sigma,indole-3-pyruvic acid,n/a,14370,bmse000685,1
2,ethanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14370,bmse000685,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,14370,bmse000685,1
1,lithocholic acid,natural abundance,,,1,lithocholic-acid,,Solute,Saturated,,,1,,Sigma,lithocholic acid,n/a,14390,bmse000686,1
2,ethanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14390,bmse000686,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,14390,bmse000686,1
1,N-(3-indolylacetyl)-L-alanine,natural abundance,,,1,N-3-indolylacetyl-L-alanine,,Solute,Saturated,,,1,,Sigma,N-(3-indolylacetyl)-L-alanine,n/a,14411,bmse000687,1
2,ethanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14411,bmse000687,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,14411,bmse000687,1
1,"1,4-dihydroxy-2-naphthanoic acid",natural abundance,,,1,entity_1,,Solute,Saturated,,,1,,Sigma,"1,4-dihydroxy-2-naphthanoic acid",n/a,14432,bmse000688,1
2,ethanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14432,bmse000688,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,14432,bmse000688,1
1,1-hydroxy-2-naphthoic acid,natural abundance,,,1,1-hydroxy-2-naphthoic-acid,,Solute,Saturated,,,1,,Sigma,1-hydroxy-2-naphthoic acid,n/a,14452,bmse000689,1
2,ethanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14452,bmse000689,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,14452,bmse000689,1
1,1_naphthalenemethanol,natural abundance,,,1,1_naphthalenemethanol,,Solute,Saturated,,,1,,Sigma,1_naphthalenemethanol,n/a,14473,bmse000690,1
2,ethanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14473,bmse000690,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,14473,bmse000690,1
1,"2,4-dichlorophenol",natural abundance,,,1,entity_1,,Solute,Saturated,,,1,,Sigma,"2,4-dichlorophenol",n/a,14493,bmse000691,1
2,benzene,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14493,bmse000691,1
3,TMS,,,,1,,,Reference,10,,,mM,,,,,14493,bmse000691,1
1,2-amino-3-methoxybenzoic acid,natural abundance,,,1,2-amino-3-methoxybenzoic-acid,,Solute,Saturated,,,1,,Sigma,2-amino-3-methoxybenzoic acid,n/a,14513,bmse000692,1
2,ethanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14513,bmse000692,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,14513,bmse000692,1
1,2-naphthoic acid,natural abundance,,,1,2-naphthoic-acid,,Solute,Saturated,,,1,,Sigma,2-naphthoic acid,n/a,14533,bmse000693,1
2,ethanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14533,bmse000693,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,14533,bmse000693,1
1,5-methoxy-3-indoleacetic acid,natural abundance,,,1,5-methoxy-3-indoleacetic-acid,,Solute,Saturated,,,1,,Sigma,5-methoxy-3-indoleacetic acid,n/a,14553,bmse000694,1
2,ethanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14553,bmse000694,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,14553,bmse000694,1
1,benzylsuccinic acid,natural abundance,,,1,benzylsuccinic-acid,,Solute,Saturated,,,1,,Sigma,benzylsuccinic acid,n/a,14574,bmse000695,1
2,ethanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14574,bmse000695,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,14574,bmse000695,1
1,indole-3-acetamide,natural abundance,,,1,indole-3-acetamide,,Solute,Saturated,,,1,,Sigma,indole-3-acetamide,n/a,14596,bmse000696,1
2,ethanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14596,bmse000696,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,14596,bmse000696,1
1,pentachlorophenol,natural abundance,,,1,pentachlorophenol,,Solute,Saturated,,,1,,Sigma,pentachlorophenol,n/a,14617,bmse000697,1
2,ethanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14617,bmse000697,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,14617,bmse000697,1
1,(S)-(-)-perillic acid,natural abundance,,,1,S-perillic-acid,,Solute,Saturated,,,1,,Sigma,(S)-(-)-perillic acid,n/a,14634,bmse000698,1
2,ethanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14634,bmse000698,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,14634,bmse000698,1
1,thiamine monophosphate,natural abundance,,,1,thiamine-monophosphate,,Solute,100,,,mM,,sigma,thiamine monophosphate dihydratechloride,n/a,14656,bmse000699,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,14656,bmse000699,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,14656,bmse000699,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,14656,bmse000699,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,14656,bmse000699,1
1,16-hydroxyhexadecanoic acid,natural abundance,,,1,16-hydroxyhexadecanoic-acid,,Solute,Saturated,,,1,,Sigma,16-hydroxyhexadecanoic acid,n/a,14678,bmse000700,1
2,ethanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14678,bmse000700,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,14678,bmse000700,1
1,4-phenylbutyric acid,natural abundance,,,1,4-phenylbutyric-acid,,Solute,Saturated,,,1,,Sigma,4-phenylbutyric acid,n/a,14698,bmse000701,1
2,ethanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14698,bmse000701,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,14698,bmse000701,1
1,hyodeoxycholic acid,natural abundance,,,1,hyodeoxycholic-acid,,Solute,Saturated,,,1,,Sigma,hyodeoxycholic acid,n/a,14720,bmse000702,1
2,ethanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14720,bmse000702,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,14720,bmse000702,1
1,4-hydroxy-3-methoxymandelic acid,natural abundance,,,1,4-hydroxy-3-methoxymandelic-acid,,Solute,100,,,mM,,sigma,4-hydroxy-3-methoxymandelic acid,n/a,14741,bmse000703,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,14741,bmse000703,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,14741,bmse000703,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,14741,bmse000703,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,14741,bmse000703,1
1,chalcone,natural abundance,,,1,chalcone,,Solute,Saturated,,,1,,aldrich,chalcone,n/a,14762,bmse000704,1
2,benzene,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14762,bmse000704,1
3,TMS,,,,1,,,Reference,10,,,mM,,,,,14762,bmse000704,1
1,cis-aconitic acid,natural abundance,,,1,cis-aconitic-acid,,Solute,100,,,mM,,sigma,cis-aconitic acid,n/a,14783,bmse000705,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,14783,bmse000705,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,14783,bmse000705,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,14783,bmse000705,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,14783,bmse000705,1
1,L-cysteinesulfinic acid,natural abundance,,,1,L-cysteinesulfinic-acid,,Solute,100,,,mM,,sigma,L-cysteinesulfinic acid,n/a,14804,bmse000706,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,14804,bmse000706,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,14804,bmse000706,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,14804,bmse000706,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,14804,bmse000706,1
1,N-acetyl-histidine,natural abundance,,,1,N-acetyl-histidine,,Solute,100,,,mM,,n/a,N-acetyl-histidine,n/a,14825,bmse000707,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,14825,bmse000707,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,14825,bmse000707,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,14825,bmse000707,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,14825,bmse000707,1
1,nicotinuric acid,natural abundance,,,1,nicotinuric-acid,,Solute,100,,,mM,,sigma,nicotinuric acid,n/a,14846,bmse000708,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,14846,bmse000708,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,14846,bmse000708,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,14846,bmse000708,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,14846,bmse000708,1
1,"N,N-dimethylformamide",natural abundance,,,1,entity_1,,Solute,Saturated,,,1,,n/a,"N,N-dimethylformamide",n/a,14867,bmse000709,1
2,benzene,100% deuterated,,,1,,,Solvent,100,,,%,,,,,14867,bmse000709,1
3,TMS,,,,1,,,Reference,10,,,mM,,,,,14867,bmse000709,1
1,O-acetyl-L-serine,natural abundance,,,1,O-acetyl-L-serine,,Solute,100,,,mM,,aldrich,O-acetyl-L-serine,n/a,14885,bmse000710,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,14885,bmse000710,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,14885,bmse000710,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,14885,bmse000710,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,14885,bmse000710,1
1,L-arginine,natural abundance,,,1,L-Arginine,,Solute,100,,,mM,,sigma,L-arginine,n/a,14899,bmse000711,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,14899,bmse000711,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,14899,bmse000711,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,14899,bmse000711,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,14899,bmse000711,1
1,"2,3-dideoxycytidine",natural abundance,,,1,entity_1,,Solute,100,,,mM,,aldrich,"2,3-dideoxycytidine",n/a,14919,bmse000712,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,14919,bmse000712,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,14919,bmse000712,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,14919,bmse000712,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,14919,bmse000712,1
1,2-amino-3-phosphonopropionic acid,natural abundance,,,1,2-amino-3-phosphonopropionic-acid,,Solute,100,,,mM,,n/a,2-amino-3-phosphonopropionic acid,n/a,14939,bmse000713,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,14939,bmse000713,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,14939,bmse000713,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,14939,bmse000713,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,14939,bmse000713,1
1,2-ethylpiperidine,natural abundance,,,1,2-ethylpiperidine,,Solute,100,,,mM,,n/a,2-ethylpiperidine,n/a,14959,bmse000714,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,14959,bmse000714,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,14959,bmse000714,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,14959,bmse000714,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,14959,bmse000714,1
1,2-hydroxyphenylacetic acid,natural abundance,,,1,2-hydroxyphenylacetic-acid,,Solute,100,,,mM,,sigma,2-hydroxyphenylacetic acid,n/a,14979,bmse000715,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,14979,bmse000715,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,14979,bmse000715,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,14979,bmse000715,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,14979,bmse000715,1
1,8-anilino-1-naphthalenesulfonic acid,natural abundance,,,1,8-anilino-1-naphthalenesulfonic-acid,,Solute,100,,,mM,,sigma,8-anilino-1-naphthalenesulfonic acid,n/a,14999,bmse000716,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,14999,bmse000716,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,14999,bmse000716,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,14999,bmse000716,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,14999,bmse000716,1
1,cetyl-trimethyl-ammonium,natural abundance,,,1,cetyl-trimethyl-ammonium,,Solute,100,,,mM,,n/a,cetyl-trimethyl-ammonium,n/a,15018,bmse000717,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,15018,bmse000717,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,15018,bmse000717,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,15018,bmse000717,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,15018,bmse000717,1
1,"cis-1,3-dichloropropene",natural abundance,,,1,entity_1,,Solute,Saturated,,,1,,Sigma,"cis-1,3-dichloropropene",n/a,15036,bmse000718,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,15036,bmse000718,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,15036,bmse000718,1
1,decamethonium,natural abundance,,,1,decamethonium,,Solute,100,,,mM,,sigma,decamethonium bromide,n/a,15056,bmse000719,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,15056,bmse000719,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,15056,bmse000719,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,15056,bmse000719,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,15056,bmse000719,1
1,dioctyl sulfosuccinate,natural abundance,,,1,dioctyl-sulfosuccinate,,Solute,Saturated,,,1,,n/a,dioctyl sulfosuccinate,n/a,15075,bmse000720,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,15075,bmse000720,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,15075,bmse000720,1
1,diphenylacetic acid,natural abundance,,,1,diphenylacetic-acid,,Solute,Saturated,,,1,,n/a,diphenylacetic acid,n/a,15096,bmse000721,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,15096,bmse000721,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,15096,bmse000721,1
1,epichlorohydrin,natural abundance,,,1,epichlorohydrin,,Solute,Saturated,,,1,,Sigma,epichlorohydrin,n/a,15117,bmse000722,1
2,benzene,100% deuterated,,,1,,,Solvent,100,,,%,,,,,15117,bmse000722,1
3,TMS,,,,1,,,Reference,10,,,mM,,,,,15117,bmse000722,1
1,N-(2-furoyl)glycine methyl ester,natural abundance,,,1,N-2-furoylglycine-methyl-ester,,Solute,100,,,mM,,sigma,N-(2-furoyl)glycine methyl ester,n/a,15138,bmse000723,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,15138,bmse000723,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,15138,bmse000723,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,15138,bmse000723,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,15138,bmse000723,1
1,o-fluoroaniline,natural abundance,,,1,o-fluoroaniline,,Solute,100,,,mM,,n/a,o-fluoroaniline,n/a,15159,bmse000724,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,15159,bmse000724,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,15159,bmse000724,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,15159,bmse000724,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,15159,bmse000724,1
1,sec-butylbenzene,natural abundance,,,1,sec-butylbenzene,,Solute,Saturated,,,1,,n/a,sec-butylbenzene,n/a,15180,bmse000725,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,15180,bmse000725,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,15180,bmse000725,1
1,sulfanilic acid,natural abundance,,,1,sulfanilic-acid,,Solute,100,,,mM,,sigma,sulfanilic acid,n/a,15201,bmse000726,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,15201,bmse000726,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,15201,bmse000726,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,15201,bmse000726,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,15201,bmse000726,1
1,"trans-2,3-dimethylacrylic acid",natural abundance,,,1,entity_1,,Solute,100,,,mM,,sigma,"trans-2,3-dimethylacrylic acid",n/a,15222,bmse000727,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,15222,bmse000727,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,15222,bmse000727,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,15222,bmse000727,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,15222,bmse000727,1
1,1-amino-1-cyclohexanecarboxylic acid,natural abundance,,,1,1-amino-1-cyclohexanecarboxylic-acid,,Solute,100,,,mM,,Sigma-Aldrich,1-amino-1-cyclohexanecarboxylic acid,n/a,15243,bmse000728,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,15243,bmse000728,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,15243,bmse000728,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,15243,bmse000728,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,15243,bmse000728,1
1,"2,3-difluorobenzyl alcohol",natural abundance,,,1,entity_1,,Solute,Saturated,,,1,,Sigma-Aldrich,"2,3-difluorobenzyl alcohol",n/a,15263,bmse000729,1
2,methanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,15263,bmse000729,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,15263,bmse000729,1
1,"2,2-dimethylsuccinic acid",natural abundance,,,1,entity_1,,Solute,100,,,mM,,Sigma-Aldrich,"2,2-dimethylsuccinic acid",n/a,15284,bmse000730,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,15284,bmse000730,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,15284,bmse000730,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,15284,bmse000730,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,15284,bmse000730,1
1,3-deazauridine,natural abundance,,,1,3-deazauridine,,Solute,100,,,mM,,Sigma-Aldrich,3-deazauridine,n/a,15304,bmse000731,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,15304,bmse000731,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,15304,bmse000731,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,15304,bmse000731,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,15304,bmse000731,1
1,6-ethylmercaptopurine,natural abundance,,,1,6-ethylmercaptopurine,,Solute,Saturated,,,1,,Sigma-Aldrich,6_ethylmercaptopurine,n/a,15325,bmse000732,1
2,methanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,15325,bmse000732,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,15325,bmse000732,1
1,apocholic acid,natural abundance,,,1,apocholic-acid,,Solute,100,,,mM,,Sigma-Aldrich,apocholic acid,n/a,15347,bmse000733,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,15347,bmse000733,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,15347,bmse000733,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,15347,bmse000733,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,15347,bmse000733,1
1,bis(2-butoxyethyl)phthalate,natural abundance,,,1,bis2-butoxyethylphthalate,,Solute,Saturated,,,1,,Sigma-Aldrich,bis(2-butoxyethyl)phthalate,n/a,15368,bmse000734,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,15368,bmse000734,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,15368,bmse000734,1
1,digoxigenin,natural abundance,,,1,digoxigenin,,Solute,Saturated,,,1,,Sigma-Aldrich,digoxigenin,n/a,15389,bmse000735,1
2,methanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,15389,bmse000735,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,15389,bmse000735,1
1,3-methylphenylacetate,natural abundance,,,1,3-methylphenylacetate,,Solute,100,,,mM,,n/a,3-methylphenylacetate,n/a,15411,bmse000736,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,15411,bmse000736,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,15411,bmse000736,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,15411,bmse000736,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,15411,bmse000736,1
1,myristic acid,natural abundance,,,1,myristic-acid,,Solute,Saturated,,,1,,n/a,myristic acid,n/a,15425,bmse000737,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,15425,bmse000737,1
3,TMS,,,,1,,,Reference,0.5,,,%,,,,,15425,bmse000737,1
1,N-methylurea,natural abundance,,,1,N-methylurea,,Solute,100,,,mM,,n/a,N-methylurea,n/a,15445,bmse000738,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,15445,bmse000738,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,15445,bmse000738,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,15445,bmse000738,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,15445,bmse000738,1
1,p-fluorobenzoic acid,natural abundance,,,1,p-fluorobenzoic-acid,,Solute,100,,,mM,,n/a,p-fluorobenzoic acid,n/a,15464,bmse000739,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,15464,bmse000739,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,15464,bmse000739,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,15464,bmse000739,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,15464,bmse000739,1
1,D-pinitol,natural abundance,,,1,D-pinitol,,Solute,100,,,mM,,aldrich,D-pinitol,n/a,15484,bmse000740,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,15484,bmse000740,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,15484,bmse000740,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,15484,bmse000740,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,15484,bmse000740,1
1,N-methyl-L-aspartic acid,natural abundance,,,1,N-methyl-L-aspartic-acid,,Solute,100,,,mM,,n/a,N-methyl-L-aspartic acid,n/a,15506,bmse000741,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,15506,bmse000741,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,15506,bmse000741,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,15506,bmse000741,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,15506,bmse000741,1
1,phenoxyacetic acid,natural abundance,,,1,phenoxyacetic-acid,,Solute,100,,,mM,,n/a,phenoxyacetic acid,n/a,15527,bmse000742,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,15527,bmse000742,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,15527,bmse000742,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,15527,bmse000742,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,15527,bmse000742,1
1,phenylglyoxylic acid,natural abundance,,,1,phenylglyoxylic-acid,,Solute,100,,,mM,,n/a,phenylglyoxylic acid,n/a,15548,bmse000743,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,15548,bmse000743,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,15548,bmse000743,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,15548,bmse000743,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,15548,bmse000743,1
1,Histamine,natural abundance,,,1,Histamine,,Solute,100,,,mM,,sigma/aldrich,Histamine,,15570,bmse000744,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,15570,bmse000744,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,15570,bmse000744,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,15570,bmse000744,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,15570,bmse000744,1
1,Homoarginine,natural abundance,,,1,Homoarginine,,Solute,100,,,mM,,sigma/aldrich,Homoarginine HCl,,15590,bmse000745,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,15590,bmse000745,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,15590,bmse000745,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,15590,bmse000745,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,15590,bmse000745,1
1,Mesaconic acid,natural abundance,,,1,Mesaconic-acid,,Solute,100,,,mM,,sigma/aldrich,Mesaconic acid,,15610,bmse000746,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,15610,bmse000746,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,15610,bmse000746,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,15610,bmse000746,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,15610,bmse000746,1
1,Metrizamide,natural abundance,,,1,Metrizamide,,Solute,100,,,mM,,sigma/aldrich,metrizamide,,15628,bmse000747,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,15628,bmse000747,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,15628,bmse000747,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,15628,bmse000747,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,15628,bmse000747,1
1,Parabanic acid,natural abundance,,,1,Parabanic-acid,,Solute,100,,,mM,,sigma/aldrich,Parabanic acid,,15642,bmse000748,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,15642,bmse000748,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,15642,bmse000748,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,15642,bmse000748,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,15642,bmse000748,1
1,21-Hydroxypregnenolone,natural abundance,,,1,21-Hydroxypregnenolone,,Solute,100,,,mM,,sigma/aldrich,21-Hydroxypregnenolone,,15658,bmse000749,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,15658,bmse000749,1
3,TMS,,,,,,,Reference,1,,,%,,,,,15658,bmse000749,1
1,2-Hydroxyethyl salicylate,natural abundance,,,1,2-Hydroxyethyl-salicylate,,Solute,100,,,mM,,sigma/aldrich,2-Hydroxyethyl salicylate,,15678,bmse000750,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,15678,bmse000750,1
3,TMS,,,,,,,Reference,1,,,%,,,,,15678,bmse000750,1
1,khellin,natural abundance,,,1,khellin,,Solute,100,,,mM,,sigma/aldrich,Khellin,,15698,bmse000751,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,15698,bmse000751,1
3,TMS,,,,,,,Reference,1,,,%,,,,,15698,bmse000751,1
1,Phenylmethanesulfonyl fluoride,natural abundance,,,1,Phenylmethanesulfonyl-fluoride,,Solute,100,,,mM,,sigma/aldrich,Phenylmethanesulfonyl fluoride,,15719,bmse000752,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,15719,bmse000752,1
3,TMS,,,,,,,Reference,1,,,%,,,,,15719,bmse000752,1
1,Polyoxyethylene 23 lauryl ether,natural abundance,,,1,Polyoxyethylene-23-lauryl-ether,,Solute,100,,,mM,,sigma/aldrich,Polyoxyethylene 23 lauryl ether,,15739,bmse000753,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,15739,bmse000753,1
3,TMS,,,,,,,Reference,1,,,%,,,,,15739,bmse000753,1
1,Precocene 1,natural abundance,,,1,Precocene-1,,Solute,100,,,mM,,aldrich,Precocene 1,,15757,bmse000754,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,15757,bmse000754,1
3,TMS,,,,,,,Reference,1,,,%,,,,,15757,bmse000754,1
1,Procyclidine,natural abundance,,,1,Procyclidine,,Solute,100,,,mM,,sigma,Procyclidine hydrochloride,,15778,bmse000755,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,15778,bmse000755,1
3,TMS,,,,,,,Reference,1,,,%,,,,,15778,bmse000755,1
1,3-Nitrofluoranthene,natural abundance,,,1,3-Nitrofluoranthene,,Solute,100,,,mM,,sigma/aldrich,3-Nitrofluoranthene,,15798,bmse000756,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,15798,bmse000756,1
3,TMS,,,,,,,Reference,1,,,%,,,,,15798,bmse000756,1
1,5_hydroxytryptamine,natural abundance,,,1,serotonin,,Solute,100,,,mM,,sigma/aldrich,5-Hydroxytryptamine,,15818,bmse000757,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,15818,bmse000757,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,15818,bmse000757,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,15818,bmse000757,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,15818,bmse000757,1
1,5-Methoxypsoralen,natural abundance,,,1,5-Methoxypsoralen,,Solute,100,,,mM,,sigma/aldrich,5-Methoxypsoralen,,15839,bmse000758,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,15839,bmse000758,1
3,TMS,,,,,,,Reference,1,,,%,,,,,15839,bmse000758,1
1,5-methyluridine,natural abundance,,,1,5-methyluridine,,Solute,100,,,mM,,sigma/aldrich,5-methyluridine,,15860,bmse000759,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,15860,bmse000759,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,15860,bmse000759,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,15860,bmse000759,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,15860,bmse000759,1
1,Homoarginine,natural abundance,,,1,Homoarginine,,Solute,100,,,mM,,sigma/aldrich,Homoarginine HCl,,15879,bmse000760,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,15879,bmse000760,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,15879,bmse000760,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,15879,bmse000760,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,15879,bmse000760,1
1,Mesaconic acid,natural abundance,,,1,Mesaconic-acid,,Solute,100,,,mM,,sigma/aldrich,Mesaconic acid,,15891,bmse000761,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,15891,bmse000761,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,15891,bmse000761,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,15891,bmse000761,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,15891,bmse000761,1
1,neostigmine,natural abundance,,,1,neostigmine,,Solute,100,,,mM,,sigma/aldrich,Neostigmine,,15904,bmse000762,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,15904,bmse000762,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,15904,bmse000762,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,15904,bmse000762,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,15904,bmse000762,1
1,nonactin,natural abundance,,,1,nonactin,,Solute,100,,,mM,,sigma/aldrich,nonactin,,15925,bmse000763,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,15925,bmse000763,1
3,TMS,,,,,,,Reference,1,,,%,,,,,15925,bmse000763,1
1,Nonadecane,natural abundance,,,1,Nonadecane,,Solute,100,,,mM,,sigma/aldrich,Nonadecane,,15946,bmse000764,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,15946,bmse000764,1
3,TMS,,,,,,,Reference,1,,,%,,,,,15946,bmse000764,1
1,octamethylcyclotetrasiloxane,natural abundance,,,1,octamethylcyclotetrasiloxane,,Solute,100,,,mM,,sigma/aldrich,octamethylcyclotetrasiloxane,,15965,bmse000765,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,15965,bmse000765,1
3,TMS,,,,,,,Reference,1,,,%,,,,,15965,bmse000765,1
1,orthanilic acid,natural abundance,,,1,orthanilic-acid,,Solute,100,,,mM,,sigma/aldrich,orthanilic acid,,15984,bmse000766,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,15984,bmse000766,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,15984,bmse000766,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,15984,bmse000766,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,15984,bmse000766,1
1,Propiolic acid,natural abundance,,,1,Propiolic-acid,,Solute,100,,,mM,,sigma/aldrich,Propiolic acid,,16002,bmse000767,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16002,bmse000767,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16002,bmse000767,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16002,bmse000767,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,16002,bmse000767,1
1,saligenin,natural abundance,,,1,saligenin,,Solute,100,,,mM,,sigma/aldrich,saligenin,,16015,bmse000768,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16015,bmse000768,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16015,bmse000768,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16015,bmse000768,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,16015,bmse000768,1
1,alpha-Lipoamide,natural abundance,,,1,alpha-Lipoamide,,Solute,100,,,mM,,sigma/aldrich,(+-)-alpha-Lipoamide,,16036,bmse000769,1
2,methanol,100% deuterated,,,,,,Solvent,100,,,%,,,,,16036,bmse000769,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,16036,bmse000769,1
1,Phenyl beta-D-glucoside,natural abundance,,,1,Phenyl-beta-D-glucoside,,Solute,100,,,mM,,sigma/aldrich,Phenyl beta-D-glucoside,,16055,bmse000770,1
2,methanol,100% deuterated,,,,,,Solvent,100,,,%,,,,,16055,bmse000770,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,16055,bmse000770,1
1,Pyromellitic acid,natural abundance,,,1,Pyromellitic-acid,,Solute,100,,,mM,,sigma/aldrich,Pyromellitic acid,,16074,bmse000771,1
2,methanol,100% deuterated,,,,,,Solvent,100,,,%,,,,,16074,bmse000771,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,16074,bmse000771,1
1,Salicylhydroxamic Acid,natural abundance,,,1,Salicylhydroxamic-Acid,,Solute,100,,,mM,,sigma/aldrich,Salicylhydroxamic Acid,,16093,bmse000772,1
2,methanol,100% deuterated,,,,,,Solvent,100,,,%,,,,,16093,bmse000772,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,16093,bmse000772,1
1,triethylenetetramine,natural abundance,,,1,triethylenetetramine,,Solute,100,,,mM,,sigma/aldrich,Triethylenetetramine tetrachloride,,16112,bmse000773,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16112,bmse000773,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16112,bmse000773,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16112,bmse000773,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,16112,bmse000773,1
1,Trimethyl Phosphate,natural abundance,,,1,Trimethyl-Phosphate,,Solute,100,,,mM,,sigma/aldrich,Trimethyl Phosphate,,16130,bmse000774,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16130,bmse000774,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16130,bmse000774,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16130,bmse000774,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,16130,bmse000774,1
1,3-Methoxybenzamide,natural abundance,,,1,3-Methoxybenzamide,,Solute,100,,,mM,,sigma/aldrich,3-Methoxybenzamide,,16148,bmse000775,1
2,methanol,100% deuterated,,,,,,Solvent,100,,,%,,,,,16148,bmse000775,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,16148,bmse000775,1
1,L-Anserine,natural abundance,,,1,L-Anserine,,Solute,100,,,mM,,sigma/aldrich,L-Anserine,,16168,bmse000776,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16168,bmse000776,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16168,bmse000776,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16168,bmse000776,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,16168,bmse000776,1
1,Tributyl Phosphate,natural abundance,,,1,Tributyl-Phosphate,,Solute,100,,,mM,,sigma/aldrich,Tributyl Phosphate,,16189,bmse000777,1
2,benzene,100% deuterated,,,,,,Solvent,100,,,%,,,,,16189,bmse000777,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,16189,bmse000777,1
1,gamma-terpinene,natural abundance,,,1,gamma-terpinene,,Solute,100,,,mM,,sigma/aldrich,gamma-terpinene,,16208,bmse000778,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,16208,bmse000778,1
3,TMS,,,,,,,Reference,1,,,%,,,,,16208,bmse000778,1
1,Metoclopramide,natural abundance,,,1,Metoclopramide,,Solute,100,,,mM,,sigma/aldrich,Metoclopramide Hydrochloride,,16228,bmse000779,1
2,methanol,100% deuterated,,,,,,Solvent,100,,,%,,,,,16228,bmse000779,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,16228,bmse000779,1
1,Tetramethylammonium,natural abundance,,,1,Tetramethylammonium-,,Solute,100,,,mM,,sigma/aldrich,Tetramethylammonium Sulfate,,16247,bmse000780,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16247,bmse000780,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16247,bmse000780,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16247,bmse000780,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,16247,bmse000780,1
1,thioacetamide,natural abundance,,,1,thioacetamide,,Solute,100,,,mM,,sigma/aldrich,thioacetamide,,16265,bmse000781,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16265,bmse000781,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16265,bmse000781,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16265,bmse000781,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,16265,bmse000781,1
1,cacodylic acid,natural abundance,,,1,cacodylic-acid,,Solute,100,,,mM,,sigma,cacodylic acid,,16283,bmse000786,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16283,bmse000786,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16283,bmse000786,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16283,bmse000786,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,16283,bmse000786,1
1,cacodylic acid,natural abundance,,,1,cacodylic-acid,,Solute,0.5,,,mM,,sigma,cacodylic acid,,16284,bmse000786,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,16284,bmse000786,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16284,bmse000786,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16284,bmse000786,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,16284,bmse000786,2
1,cacodylic acid,natural abundance,,,1,cacodylic-acid,,Solute,2.0,,,mM,,sigma,cacodylic acid,,16285,bmse000786,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,16285,bmse000786,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16285,bmse000786,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16285,bmse000786,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,16285,bmse000786,3
1,MES,natural abundance,,,1,MES,,Solute,100,,,mM,,research organics,2-(N-MORPHOLINO)-ETHANESULFONIC ACID,,16304,bmse000787,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16304,bmse000787,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16304,bmse000787,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16304,bmse000787,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,16304,bmse000787,1
1,MES,natural abundance,,,1,MES,,Solute,0.5,,,mM,,research organics,2-(N-MORPHOLINO)-ETHANESULFONIC ACID,,16305,bmse000787,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,16305,bmse000787,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16305,bmse000787,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16305,bmse000787,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,16305,bmse000787,2
1,MES,natural abundance,,,1,MES,,Solute,2.0,,,mM,,research organics,2-(N-MORPHOLINO)-ETHANESULFONIC ACID,,16306,bmse000787,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,16306,bmse000787,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16306,bmse000787,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16306,bmse000787,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,16306,bmse000787,3
1,MOPS,natural abundance,,,1,MOPS,,Solute,100,,,mM,,research organics,3[N-MORPHOLINO]PROPANE SULFONIC ACID,,16325,bmse000788,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16325,bmse000788,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16325,bmse000788,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16325,bmse000788,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,16325,bmse000788,1
1,MOPS,natural abundance,,,1,MOPS,,Solute,0.5,,,mM,,research organics,3[N-MORPHOLINO]PROPANE SULFONIC ACID,,16326,bmse000788,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,16326,bmse000788,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16326,bmse000788,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16326,bmse000788,2
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,16326,bmse000788,2
1,MOPS,natural abundance,,,1,MOPS,,Solute,2.0,,,mM,,research organics,3[N-MORPHOLINO]PROPANE SULFONIC ACID,,16327,bmse000788,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,16327,bmse000788,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16327,bmse000788,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16327,bmse000788,3
5,DSS,,,,,,,Reference,10,,,uM,,,,,16327,bmse000788,3
1,Creatinine,natural abundance,,,1,creatinine,,Solute,0.5,,,mM,,sigma/aldrich,Creatinine,,16346,bmse000789,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16346,bmse000789,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16346,bmse000789,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16346,bmse000789,1
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,16346,bmse000789,1
1,Creatinine,natural abundance,,,1,creatinine,,Solute,100,,,mM,,sigma/aldrich,Creatinine,,16347,bmse000789,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,16347,bmse000789,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16347,bmse000789,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16347,bmse000789,2
5,DSS,,,,,,,Reference,500,,,uM,,,,,16347,bmse000789,2
1,Imidazole,natural abundance,,,1,imidazole,,Solute,0.5,,,mM,,Sigma,imidazole,i5513,16363,bmse000790,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,16363,bmse000790,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,16363,bmse000790,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,16363,bmse000790,1
5,DSS,,,,1,,,Reference,2.5,,,uM,,,,,16363,bmse000790,1
1,Imidazole,natural abundance,,,1,imidazole,,Solute,100,,,mM,,Sigma,imidazole,i5513,16364,bmse000790,2
2,D2O,,,,1,,,Solvent,100,,,%,,,,,16364,bmse000790,2
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,16364,bmse000790,2
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,16364,bmse000790,2
5,DSS,,,,1,,,Reference,500,,,uM,,,,,16364,bmse000790,2
1,alpha-D-Glucose,natural abundance,,,1,D_glucose,,Solute,0.5,,,mM,,Sigma,beta-D(+)Glucose,g5250,16380,bmse000791,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,16380,bmse000791,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,16380,bmse000791,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,16380,bmse000791,1
5,DSS,,,,1,,,Reference,2.5,,,uM,,,,,16380,bmse000791,1
1,alpha-D-Glucose,natural abundance,,,1,D_glucose,,Solute,100,,,mM,,Sigma,beta-D(+)Glucose,g5250,16381,bmse000791,2
2,D2O,,,,1,,,Solvent,100,,,%,,,,,16381,bmse000791,2
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,16381,bmse000791,2
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,16381,bmse000791,2
5,DSS,,,,1,,,Reference,500,,,uM,,,,,16381,bmse000791,2
1,HEPES,natural abundance,,,1,HEPES,,Solute,0.5,,,mM,,sigma,HEPES,,16397,bmse000792,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16397,bmse000792,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16397,bmse000792,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16397,bmse000792,1
5,DSS,,,,,,,Reference,2.5,,,uM,,,,,16397,bmse000792,1
1,HEPES,natural abundance,,,1,HEPES,,Solute,100,,,mM,,sigma,HEPES,,16398,bmse000792,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,16398,bmse000792,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16398,bmse000792,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16398,bmse000792,2
5,DSS,,,,,,,Reference,500,,,uM,,,,,16398,bmse000792,2
1,"1,4-D-xylobiose",natural abundance,,,1,entity_1,,Solute,100,,,mM,,sigma,"1,4-D-xylobiose",,16412,bmse000793,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16412,bmse000793,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16412,bmse000793,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16412,bmse000793,1
5,DSS,,,,,,,Reference,1,,,%,,,,,16412,bmse000793,1
1,3-carboxypropyl-trimethyl-ammonium,natural abundance,,,1,3-carboxypropyl-trimethyl-ammonium,,Solute,100,,,mM,,sigma,(3-Carboxypropyl)trimethylammonium chloride,,16431,bmse000794,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16431,bmse000794,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16431,bmse000794,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16431,bmse000794,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,16431,bmse000794,1
1,DSS,natural abundance,,,1,DSS,,Solute,100,,,mM,,sigma,3-(Trimethylsilyl)-1-propanesulfonic acid sodium salt,,16449,bmse000795,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16449,bmse000795,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16449,bmse000795,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16449,bmse000795,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,16449,bmse000795,1
1,"1,3-diaminopropane",natural abundance,,,1,1_3_diaminopropane,,Solute,20,,,mM,,sigma,"1,3-diaminopropane",,16467,bmse000796,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16467,bmse000796,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,16467,bmse000796,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16467,bmse000796,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,16467,bmse000796,1
1,D-Glucose,natural abundance,,,1,D_glucose,,Solute,20,,,mM,,sigma,D-Glucose,,16481,bmse000797,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16481,bmse000797,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,16481,bmse000797,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16481,bmse000797,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,16481,bmse000797,1
1,Maltose,natural abundance,,,1,D_maltose,,Solute,20,,,mM,,sigma,D-(+)-Maltose monohydrate,,16495,bmse000798,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16495,bmse000798,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,16495,bmse000798,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16495,bmse000798,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,16495,bmse000798,1
1,D-psicose,natural abundance,,,1,D_psicose,,Solute,20,,,mM,,sigma,D-psicose,,16509,bmse000799,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16509,bmse000799,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,16509,bmse000799,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16509,bmse000799,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,16509,bmse000799,1
1,L-Citrulline,natural abundance,,,1,L_citrulline,,Solute,20,,,mM,,sigma/aldrich,L-Citrulline,,16523,bmse000800,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16523,bmse000800,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,16523,bmse000800,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16523,bmse000800,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,16523,bmse000800,1
1,2-Oxoglutarate,natural abundance,,,1,alpha_ketoglutaric_acid,,Solute,20,,,mM,,Fluka,alpha-ketoglutaric acid disodium salt dihydrate,75892,16537,bmse000801,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,16537,bmse000801,1
3,sodium phosphate,,,,1,,,Buffer,200,,,mM,,,,,16537,bmse000801,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,16537,bmse000801,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,16537,bmse000801,1
1,L-arabitol,natural abundance,,,1,L_arabitol,,Solute,20,,,mM,,sigma,L-arabitol,,16551,bmse000802,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16551,bmse000802,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,16551,bmse000802,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16551,bmse000802,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,16551,bmse000802,1
1,D-Sorbitol,natural abundance,,,1,D_sorbitol,,Solute,20,,,mM,,sigma,D-Sorbitol,,16565,bmse000803,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16565,bmse000803,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,16565,bmse000803,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16565,bmse000803,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,16565,bmse000803,1
1,Sucrose,natural abundance,,,1,sucrose,,Solute,20,,,mM,,sigma,Sucrose,,16579,bmse000804,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16579,bmse000804,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,16579,bmse000804,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16579,bmse000804,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,16579,bmse000804,1
1,Taurine,natural abundance,,,1,taurine,,Solute,20,,,mM,,sigma,Taurine,,16593,bmse000805,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16593,bmse000805,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,16593,bmse000805,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16593,bmse000805,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,16593,bmse000805,1
1,"L(-)-Glutathione, oxidized",natural abundance,,,1,L_glutathione_oxidized,,Solute,20,,,mM,,sigma,"L(-)-Glutathione, oxidized",,16607,bmse000806,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16607,bmse000806,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,16607,bmse000806,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16607,bmse000806,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,16607,bmse000806,1
1,Glycerol,natural abundance,,,1,glycerol,,Solute,20,,,mM,,sigma,Glycerol,,16621,bmse000807,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16621,bmse000807,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,16621,bmse000807,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16621,bmse000807,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,16621,bmse000807,1
1,D-allose,natural abundance,,,1,D_allose,,Solute,20,,,mM,,sigma,D-allose,,16635,bmse000808,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16635,bmse000808,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,16635,bmse000808,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16635,bmse000808,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,16635,bmse000808,1
1,L-Serine,natural abundance,,,1,L_serine,,Solute,20,,,mM,,sigma,L-Serine,,16649,bmse000809,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16649,bmse000809,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,16649,bmse000809,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16649,bmse000809,1
5,DSS,,,,,,,Reference,1,,,%,,,,,16649,bmse000809,1
1,L-Threonine,natural abundance,,,1,L_threonine,,Solute,20,,,mM,,sigma,L-Threonine,,16663,bmse000810,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16663,bmse000810,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,16663,bmse000810,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16663,bmse000810,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,16663,bmse000810,1
1,L-Valine,natural abundance,,,1,L_valine,,Solute,20,,,mM,,sigma,L-Valine,,16677,bmse000811,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16677,bmse000811,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,16677,bmse000811,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16677,bmse000811,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,16677,bmse000811,1
1,agmatine,natural abundance,,,1,agmatine,,Solute,20,,,mM,,sigma,Agmatine sulfate salt,,16691,bmse000812,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16691,bmse000812,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,16691,bmse000812,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16691,bmse000812,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,16691,bmse000812,1
1,Lactose,natural abundance,,,1,lactose,,Solute,20,,,mM,,sigma,alpha-lactose monohydrate,,16705,bmse000813,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16705,bmse000813,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,16705,bmse000813,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16705,bmse000813,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,16705,bmse000813,1
1,Putrescine,natural abundance,,,1,putrescine,,Solute,20,,,mM,,sigma,"1,4-Diaminobutane dihydrochloride",,16719,bmse000814,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16719,bmse000814,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,16719,bmse000814,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16719,bmse000814,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,16719,bmse000814,1
1,D-Trehalose,natural abundance,,,1,D_trehalose,,Solute,20,,,mM,,sigma/aldrich,D-Trehalose dihydrate,,16733,bmse000815,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16733,bmse000815,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,16733,bmse000815,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16733,bmse000815,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,16733,bmse000815,1
1,Uridine,natural abundance,,,1,uridine,,Solute,20,,,mM,,sigma,Uridine,,16747,bmse000816,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16747,bmse000816,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,16747,bmse000816,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16747,bmse000816,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,16747,bmse000816,1
1,Acetate,natural abundance,,,1,acetic_acid,,Solute,20,,,mM,,Sigma,Acetic Acid,023K0075,16761,bmse000817,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,16761,bmse000817,1
3,sodium phosphate,,,,1,,,Buffer,200,,,mM,,,,,16761,bmse000817,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,16761,bmse000817,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,16761,bmse000817,1
1,Lactic Acid,natural abundance,,,1,L_lactic_acid,,Solute,20,,,mM,,sigma,L-(+)-Lactic acid,,16775,bmse000818,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16775,bmse000818,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,16775,bmse000818,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16775,bmse000818,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,16775,bmse000818,1
1,2-Hydroxyethanesulfonate,natural abundance,,,1,isethionic_acid,,Solute,20,,,mM,,Acros,"Isethionic acid, potassium salt",412630050,16789,bmse000819,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,16789,bmse000819,1
3,sodium phosphate,,,,1,,,Buffer,200,,,mM,,,,,16789,bmse000819,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,16789,bmse000819,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,16789,bmse000819,1
1,gamma-Aminobutyric acid,natural abundance,,,1,gamma-Aminobutyric,,Solute,20,,,mM,,sigma,gamma-Aminobutyric acid,,16803,bmse000820,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16803,bmse000820,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,16803,bmse000820,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16803,bmse000820,1
5,DSS,,,,,,,Reference,1,,,%,,,,,16803,bmse000820,1
1,Pyroglutamate,natural abundance,,,1,R-(+)-2-Pyrrolidinone-5-carboxylate,,Solute,20,,,mM,,sigma,2-Pyrrolidone-5-carboxylic acid,,16817,bmse000821,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16817,bmse000821,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,16817,bmse000821,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16817,bmse000821,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,16817,bmse000821,1
1,cacodylic acid,natural abundance,,,1,cacodylic-acid,,Solute,20,,,mM,,sigma,cacodylic acid,,16831,bmse000822,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16831,bmse000822,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,16831,bmse000822,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16831,bmse000822,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,16831,bmse000822,1
1,"1,4-D-xylobiose",natural abundance,,,1,entity_1,,Solute,20,,,mM,,sigma,"1,4-D-xylobiose",,16845,bmse000823,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16845,bmse000823,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,16845,bmse000823,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16845,bmse000823,1
5,DSS,,,,,,,Reference,1,,,%,,,,,16845,bmse000823,1
1,2'-Deoxyguanosine 5'-monophosphate,natural abundance,,,1,2-Deoxyguanosine-5-monophosphate,,Solute,Saturated,,,n/a,,sigma,2-Deoxyguanosine 5-monophosphate disodium salt hydrate,,16859,bmse000824,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16859,bmse000824,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16859,bmse000824,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16859,bmse000824,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,16859,bmse000824,1
1,2'-Deoxyguanosine 5'-monophosphate,natural abundance,,,1,2-Deoxyguanosine-5-monophosphate,,Solute,100,,,mM,,sigma,2-Deoxyguanosine 5-monophosphate disodium salt hydrate,,16860,bmse000824,2
2,D2O,,,,,,,Solvent,100,,,%,,,,,16860,bmse000824,2
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16860,bmse000824,2
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16860,bmse000824,2
5,DSS,,,,,,,Reference,0.1,,,%,,,,,16860,bmse000824,2
1,2'-Deoxyguanosine 5'-monophosphate,natural abundance,,,1,2-Deoxyguanosine-5-monophosphate,,Solute,0.5,,,mM,,sigma,2-Deoxyguanosine 5-monophosphate disodium salt hydrate,,16861,bmse000824,3
2,D2O,,,,,,,Solvent,100,,,%,,,,,16861,bmse000824,3
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16861,bmse000824,3
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16861,bmse000824,3
5,DSS,,,,,,,Reference,0.0005,,,%,,,,,16861,bmse000824,3
1,2'-Deoxyguanosine 5'-monophosphate,natural abundance,,,1,2-Deoxyguanosine-5-monophosphate,,Solute,2.0,,,mM,,sigma,2-Deoxyguanosine 5-monophosphate disodium salt hydrate,,16862,bmse000824,4
2,D2O,,,,,,,Solvent,100,,,%,,,,,16862,bmse000824,4
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16862,bmse000824,4
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16862,bmse000824,4
5,DSS,,,,,,,Reference,0.002,,,%,,,,,16862,bmse000824,4
1,acetamide,natural abundance,,,1,acetamide,,Solute,100,,,mM,,sigma-aldrich,acetamide,,16885,bmse000825,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16885,bmse000825,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16885,bmse000825,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16885,bmse000825,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,16885,bmse000825,1
1,acetonitrile,natural abundance,,,1,acetonitrile,,Solute,100,,,mM,,sigma,acetonitrile,,16903,bmse000826,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16903,bmse000826,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16903,bmse000826,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16903,bmse000826,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,16903,bmse000826,1
1,DL-2-Aminocaprylic acid,natural abundance,,,1,DL-2-Aminocaprylic-acid,,Solute,100,,,mM,,Aldrich,DL-2-Aminocaprylic acid,,16921,bmse000827,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16921,bmse000827,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16921,bmse000827,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16921,bmse000827,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,16921,bmse000827,1
1,DL-3-Aminoisobutyric acid,natural abundance,,,1,DL-3-Aminoisobutyric-acid,,Solute,100,,,mM,,sigma,DL-3-Aminoisobutyric acid,,16940,bmse000828,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16940,bmse000828,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16940,bmse000828,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16940,bmse000828,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,16940,bmse000828,1
1,IPTG,natural abundance,,,1,IPTG,,Solute,100,,,mM,,sigma,Isopropyl beta-D-1-thiogalactopyranoside,,16959,bmse000829,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16959,bmse000829,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16959,bmse000829,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16959,bmse000829,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,16959,bmse000829,1
1,Nalpha-Acetyl-L-lysine,natural abundance,,,1,N-alpha-Acetyl-L-lysine,,Solute,100,,,mM,,sigma,Nalpha-Acetyl-L-lysine,,16979,bmse000830,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16979,bmse000830,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16979,bmse000830,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16979,bmse000830,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,16979,bmse000830,1
1,"1,2,4-Benzenetriol",natural abundance,,,1,entity_1,,Solute,100,,,mM,,sigma,"1,2,4-Benzenetriol",,16999,bmse000831,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,16999,bmse000831,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,16999,bmse000831,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,16999,bmse000831,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,16999,bmse000831,1
1,beta-carotene,natural abundance,,,1,beta-carotene,,Solute,100,,,mM,,sigma,beta-carotene,,17019,bmse000832,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,17019,bmse000832,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,17019,bmse000832,1
1,deoxycholic acid,natural abundance,,,1,deoxycholic-acid,,Solute,100,,,mM,,sigma/aldrich,deoxycholic acid,,17038,bmse000833,1
2,methanol,100% deuterated,,,,,,Solvent,100,,,%,,,,,17038,bmse000833,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,17038,bmse000833,1
1,deoxycholic acid,natural abundance,,,1,deoxycholic-acid,,Solute,0.5,,,mM,,sigma/aldrich,deoxycholic acid,,17039,bmse000833,2
2,methanol,100% deuterated,,,,,,Solvent,100,,,%,,,,,17039,bmse000833,2
3,TMS,,,,,,,Reference,0.00025,,,mM,,,,,17039,bmse000833,2
1,deoxycholic acid,natural abundance,,,1,deoxycholic-acid,,Solute,2.0,,,mM,,sigma/aldrich,deoxycholic acid,,17040,bmse000833,3
2,methanol,100% deuterated,,,,,,Solvent,100,,,%,,,,,17040,bmse000833,3
3,TMS,,,,,,,Reference,0.001,,,mM,,,,,17040,bmse000833,3
1,p-xylene,natural abundance,,,1,p-xylene,,Solute,100,,,mM,,sigma/aldrich,p-xylene,,17059,bmse000834,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,17059,bmse000834,1
3,TMS,,,,,,,Reference,0.01,,,%,,,,,17059,bmse000834,1
1,2-chloro-4-ethylamino-6-isopropylamino-S-triazine,natural abundance,,,1,2-chloro-4-ethylamino-6-isopropylamino-S-triazine,,Solute,100,,,mM,,Aldrich,2-chloro-4-ethylamino-6-isopropylamino-S-triazine,,17078,bmse000835,1
2,DMSO,100% deuterated,,,,,,Solvent,100,,,%,,,,,17078,bmse000835,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,17078,bmse000835,1
1,2-chloro-4-ethylamino-6-isopropylamino-S-triazine,natural abundance,,,1,2-chloro-4-ethylamino-6-isopropylamino-S-triazine,,Solute,0.5,,,mM,,Aldrich,2-chloro-4-ethylamino-6-isopropylamino-S-triazine,,17079,bmse000835,2
2,DMSO,100% deuterated,,,,,,Solvent,100,,,%,,,,,17079,bmse000835,2
3,TMS,,,,,,,Reference,0.00025,,,mM,,,,,17079,bmse000835,2
1,2-chloro-4-ethylamino-6-isopropylamino-S-triazine,natural abundance,,,1,2-chloro-4-ethylamino-6-isopropylamino-S-triazine,,Solute,2.0,,,mM,,Aldrich,2-chloro-4-ethylamino-6-isopropylamino-S-triazine,,17080,bmse000835,3
2,DMSO,100% deuterated,,,,,,Solvent,100,,,%,,,,,17080,bmse000835,3
3,TMS,,,,,,,Reference,0.001,,,mM,,,,,17080,bmse000835,3
1,Iodoquinol,natural abundance,,,1,Iodoquinol,,Solute,100,,,mM,,Aldrich,"5,7-Diiodo-8-hydroxyquinoline",,17100,bmse000836,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,17100,bmse000836,1
3,TMS,,,,,,,Reference,0.01,,,mM,,,,,17100,bmse000836,1
1,Iodoquinol,natural abundance,,,1,Iodoquinol,,Solute,0.5,,,mM,,Aldrich,"5,7-Diiodo-8-hydroxyquinoline",,17101,bmse000836,2
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,17101,bmse000836,2
3,TMS,,,,,,,Reference,0.01,,,mM,,,,,17101,bmse000836,2
1,Iodoquinol,natural abundance,,,1,Iodoquinol,,Solute,2.0,,,mM,,Aldrich,"5,7-Diiodo-8-hydroxyquinoline",,17102,bmse000836,3
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,17102,bmse000836,3
3,TMS,,,,,,,Reference,0.01,,,mM,,,,,17102,bmse000836,3
1,"cis-1,2-Cyclohexanediol",natural abundance,,,1,entity_1,,Solute,100,,,mM,,sigma/aldrich,"cis-1,2-Cyclohexanediol",,17117,bmse000837,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,17117,bmse000837,1
3,TMS,,,,,,,Reference,0.01,,,mM,,,,,17117,bmse000837,1
3,sodium phosphate,,,,1,,,Buffer,200,,,mM,,,,,17490,bmse000857,1
1,N-(3-Indolylacetyl)-DL-aspartic acid,natural abundance,,,1,N-3-Indolylacetyl-DL-aspartic-acid,,Solute,100,,,mM,,Aldrich,N-(3-Indolylacetyl)-DL-aspartic acid,,17136,bmse000838,1
2,DMSO,100% deuterated,,,,,,Solvent,100,,,%,,,,,17136,bmse000838,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,17136,bmse000838,1
1,(+)-Pulegone,natural abundance,,,1,temporary,,Solute,100,,,mM,,fluka,(+)-Pulegone,,17156,bmse000839,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,17156,bmse000839,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,17156,bmse000839,1
1,(+)-Pulegone,natural abundance,,,1,temporary,,Solute,0.5,,,mM,,fluka,(+)-Pulegone,,17157,bmse000839,2
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,17157,bmse000839,2
3,TMS,,,,,,,Reference,0.00025,,,mM,,,,,17157,bmse000839,2
1,(+)-Pulegone,natural abundance,,,1,temporary,,Solute,2.0,,,mM,,fluka,(+)-Pulegone,,17158,bmse000839,3
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,17158,bmse000839,3
3,TMS,,,,,,,Reference,0.001,,,mM,,,,,17158,bmse000839,3
1,rhodanine,natural abundance,,,1,rhodanine,,Solute,100,,,mM,,aldrich,rhodanine,,17178,bmse000840,1
2,methanol,100% deuterated,,,,,,Solvent,100,,,%,,,,,17178,bmse000840,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,17178,bmse000840,1
1,"1,2,4-Trichlorobenzene",natural abundance,,,1,entity_1,,Solute,100,,,mM,,fluka,"1,2,4-Trichlorobenzene",,17196,bmse000841,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,17196,bmse000841,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,17196,bmse000841,1
1,3-Furoic acid,natural abundance,,,1,3-Furoic-acid,,Solute,100,,,mM,,aldrich,3-Furoic acid,,17215,bmse000842,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,17215,bmse000842,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,17215,bmse000842,1
1,3-Methylsalicylaldehyde,natural abundance,,,1,3-Methylsalicylaldehyde,,Solute,100,,,mM,,aldrich,3-Methylsalicylaldehyde,,17234,bmse000843,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,17234,bmse000843,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,17234,bmse000843,1
1,Isoprene,natural abundance,,,1,Isoprene,,Solute,100,,,mM,,aldrich,Isoprene,,17254,bmse000844,1
2,methanol,100% deuterated,,,,,,Solvent,100,,,%,,,,,17254,bmse000844,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,17254,bmse000844,1
1,"4,4'-DDD",natural abundance,,,1,entity_1,,Solute,100,,,mM,,fluka,pestanal,,17274,bmse000845,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,17274,bmse000845,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,17274,bmse000845,1
1,Phthalic acid diethyl ester,natural abundance,,,1,Phthalic-acid-diethyl-ester,,Solute,100,,,mM,,aldrich,Phthalic acid diethyl ester,,17294,bmse000846,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,17294,bmse000846,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,17294,bmse000846,1
1,Phthalic acid diethyl ester,natural abundance,,,1,Phthalic-acid-diethyl-ester,,Solute,2,,,mM,,aldrich,Phthalic acid diethyl ester,,17295,bmse000846,2
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,17295,bmse000846,2
3,TMS,,,,,,,Reference,0.001,,,mM,,,,,17295,bmse000846,2
1,undecanedioic acid,natural abundance,,,1,undecanedioic-acid,,Solute,100,,,mM,,aldrich,undecanedioic acid,,17316,bmse000847,1
2,methanol,100% deuterated,,,,,,Solvent,100,,,%,,,,,17316,bmse000847,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,17316,bmse000847,1
1,2-Thiophenecarboxylic acid,natural abundance,,,1,2-Thiophenecarboxylic-acid,,Solute,100,,,mM,,aldrich,2-Thiophenecarboxylic acid,,17334,bmse000848,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,17334,bmse000848,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,17334,bmse000848,1
1,Cholesteryl stearate,natural abundance,,,1,Cholesteryl-stearate,,Solute,20,,,mM,,aldrich,Cholesteryl stearate,,17352,bmse000849,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,17352,bmse000849,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,17352,bmse000849,1
1,D-Sphingosine,natural abundance,,,1,D-Sphingosine,,Solute,100,,,mM,,sigma,D-Sphingosine,,17372,bmse000850,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,17372,bmse000850,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,17372,bmse000850,1
1,octanal,natural abundance,,,1,octanal,,Solute,100,,,mM,,aldrich,octanal,,17391,bmse000851,1
2,methanol,100% deuterated,,,,,,Solvent,100,,,%,,,,,17391,bmse000851,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,17391,bmse000851,1
1,Petroselinic acid,natural abundance,,,1,Petroselinic-acid,,Solute,100,,,mM,,sigma,Petroselinic acid sodium salt,,17410,bmse000852,1
2,methanol,100% deuterated,,,,,,Solvent,100,,,%,,,,,17410,bmse000852,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,17410,bmse000852,1
1,Protoveratrine,natural abundance,,,1,Protoveratrine,,Solute,50,,,mM,,sigma,Protoveratrine,,17430,bmse000853,1
2,methanol,100% deuterated,,,,,,Solvent,100,,,%,,,,,17430,bmse000853,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,17430,bmse000853,1
1,ATP,natural abundance,,,1,ATP,,Solute,100,,,mM,,sigma,Adenosine 5?-triphosphate magnesium salt,,17445,bmse000854,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17445,bmse000854,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,17445,bmse000854,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17445,bmse000854,1
5,DSS,,,,,,,Reference,1,,,%,,,,,17445,bmse000854,1
1,D-Glucose,natural abundance,,,1,D_glucose,,Solute,100,,,mM,,sigma,D-Glucose,,17460,bmse000855,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17460,bmse000855,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,17460,bmse000855,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17460,bmse000855,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,17460,bmse000855,1
1,Glycerol,natural abundance,,,1,glycerol,,Solute,100,,,mM,,sigma,Glycerol,,17475,bmse000856,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17475,bmse000856,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,17475,bmse000856,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17475,bmse000856,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,17475,bmse000856,1
1,Acetate,natural abundance,,,1,acetic_acid,,Solute,20,,,mM,,Sigma,Acetic Acid,023K0075,17490,bmse000857,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,17490,bmse000857,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,17490,bmse000857,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,17490,bmse000857,1
1,L-Citrulline,natural abundance,,,1,L_citrulline,,Solute,100,,,mM,,sigma/aldrich,L-Citrulline,,17505,bmse000858,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17505,bmse000858,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,17505,bmse000858,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17505,bmse000858,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,17505,bmse000858,1
1,L-Threonine,natural abundance,,,1,L_threonine,,Solute,100,,,mM,,sigma,L-Threonine,,17520,bmse000859,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17520,bmse000859,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,17520,bmse000859,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17520,bmse000859,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,17520,bmse000859,1
1,L-Valine,natural abundance,,,1,L_valine,,Solute,100,,,mM,,sigma,L-Valine,,17535,bmse000860,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17535,bmse000860,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,17535,bmse000860,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17535,bmse000860,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,17535,bmse000860,1
1,adenine,natural abundance,,,1,adenine,,Solute,saturated,,,mM,,sigma/aldrich,adenine,,17550,bmse000861,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17550,bmse000861,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,17550,bmse000861,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17550,bmse000861,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,17550,bmse000861,1
1,Putrescine,natural abundance,,,1,putrescine,,Solute,100,,,mM,,sigma,"1,4-Diaminobutane dihydrochloride",,17566,bmse000862,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17566,bmse000862,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,17566,bmse000862,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17566,bmse000862,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,17566,bmse000862,1
1,Taurine,natural abundance,,,1,taurine,,Solute,100,,,mM,,sigma,Taurine,,17581,bmse000863,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17581,bmse000863,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,17581,bmse000863,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17581,bmse000863,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,17581,bmse000863,1
1,Uridine,natural abundance,,,1,uridine,,Solute,100,,,mM,,sigma,Uridine,,17595,bmse000864,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17595,bmse000864,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,17595,bmse000864,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17595,bmse000864,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,17595,bmse000864,1
1,D_tagatose,natural abundance,,,1,D_tagatose,,Solute,100,,,mM,,sigma,D_tagatose,,17610,bmse000865,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17610,bmse000865,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,17610,bmse000865,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17610,bmse000865,1
5,DSS,,,,,,,Reference,1,,,%,,,,,17610,bmse000865,1
1,L-Isoleucine,natural abundance,,,1,L_isoleucine,,Solute,100,,,mM,,sigma,L-Isoleucine,,17625,bmse000866,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17625,bmse000866,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,17625,bmse000866,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17625,bmse000866,1
5,DSS,,,,,,,Reference,1,,,%,,,,,17625,bmse000866,1
1,L-Serine,natural abundance,,,1,L_serine,,Solute,100,,,mM,,sigma,L-Serine,,17640,bmse000867,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17640,bmse000867,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,17640,bmse000867,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17640,bmse000867,1
5,DSS,,,,,,,Reference,1,,,%,,,,,17640,bmse000867,1
1,L-Tryptophan,natural abundance,,,1,L_tryptophan,,Solute,saturated,,,mM,,sigma,L-Tryptophan,,17655,bmse000868,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17655,bmse000868,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,17655,bmse000868,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17655,bmse000868,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,17655,bmse000868,1
1,L-arabitol,natural abundance,,,1,L_arabitol,,Solute,100,,,mM,,sigma,L-arabitol,,17670,bmse000869,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17670,bmse000869,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,17670,bmse000869,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17670,bmse000869,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,17670,bmse000869,1
1,Tyramine,natural abundance,,,1,tyramine,,Solute,100,,,mM,,sigma/aldrich,Tyramine hydrochloride,,17685,bmse000870,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17685,bmse000870,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,17685,bmse000870,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17685,bmse000870,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,17685,bmse000870,1
1,gamma-Aminobutyric acid,natural abundance,,,1,gamma-Aminobutyric,,Solute,100,,,mM,,sigma,gamma-Aminobutyric acid,,17700,bmse000871,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17700,bmse000871,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,17700,bmse000871,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17700,bmse000871,1
5,DSS,,,,,,,Reference,1,,,%,,,,,17700,bmse000871,1
1,"1,3-diaminopropane",natural abundance,,,1,1_3_diaminopropane,,Solute,100,,,mM,,sigma,"1,3-diaminopropane",,17715,bmse000872,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17715,bmse000872,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,17715,bmse000872,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17715,bmse000872,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,17715,bmse000872,1
1,AMP,natural abundance,,,1,AMP,,Solute,100,,,mM,,sigma/aldrich,Adenosine 5'-monophosphate disodium salt,,17730,bmse000873,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17730,bmse000873,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,17730,bmse000873,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17730,bmse000873,1
5,DSS,,,,,,,Reference,1,,,%,,,,,17730,bmse000873,1
1,D-mannose,natural abundance,,,1,D_mannose,,Solute,100,,,mM,,sigma,D-mannose,,17744,bmse000874,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17744,bmse000874,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,17744,bmse000874,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17744,bmse000874,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,17744,bmse000874,1
1,L-Aspartate,natural abundance,,,1,L_aspartic_acid,,Solute,100,,,mM,,Sigma,l-aspartic acid,a9256,17758,bmse000875,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,17758,bmse000875,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,17758,bmse000875,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,17758,bmse000875,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,17758,bmse000875,1
1,D-Trehalose,natural abundance,,,1,D_trehalose,,Solute,100,,,mM,,sigma/aldrich,D-Trehalose dihydrate,,17773,bmse000876,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17773,bmse000876,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,17773,bmse000876,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17773,bmse000876,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,17773,bmse000876,1
1,HEPES,natural abundance,,,1,HEPES,,Solute,100,,,mM,,sigma,HEPES,,17788,bmse000877,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17788,bmse000877,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,17788,bmse000877,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17788,bmse000877,1
5,DSS,,,,,,,Reference,1,,,%,,,,,17788,bmse000877,1
1,Pyroglutamate,natural abundance,,,1,R-(+)-2-Pyrrolidinone-5-carboxylate,,Solute,100,,,mM,,sigma,2-Pyrrolidone-5-carboxylic acid,,17803,bmse000878,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17803,bmse000878,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,17803,bmse000878,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17803,bmse000878,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,17803,bmse000878,1
1,2'-Deoxyguanosine 5'-monophosphate,natural abundance,,,1,2-Deoxyguanosine-5-monophosphate,,Solute,Saturated,,,n/a,,sigma,2-Deoxyguanosine 5-monophosphate disodium salt hydrate,,17818,bmse000879,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17818,bmse000879,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,17818,bmse000879,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17818,bmse000879,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,17818,bmse000879,1
1,undecanedioic acid,natural abundance,,,1,undecanedioic-acid,,Solute,100,,,mM,,aldrich,undecanedioic acid,,17834,bmse000880,1
2,methanol,100% deuterated,,,,,,Solvent,100,,,%,,,,,17834,bmse000880,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,17834,bmse000880,1
1,"5,6-Dimethylbenzimidazole",natural abundance,,,1,entity_1,,Solute,100,,,mM,,"5,6-Dimethylbenzimidazole",,,17848,bmse000881,1
2,CD3OD,,,,,,,Solvent,100,,,%,,,,,17848,bmse000881,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,17848,bmse000881,1
1,D-mannose,natural abundance,,,1,D_mannose,,Solute,20,,,mM,,sigma,D-mannose,,17862,bmse000882,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17862,bmse000882,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,17862,bmse000882,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17862,bmse000882,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,17862,bmse000882,1
1,D_tagatose,natural abundance,,,1,D_tagatose,,Solute,20,,,mM,,sigma,D_tagatose,,17876,bmse000883,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17876,bmse000883,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,17876,bmse000883,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17876,bmse000883,1
5,DSS,,,,,,,Reference,1,,,%,,,,,17876,bmse000883,1
1,L-Isoleucine,natural abundance,,,1,L_isoleucine,,Solute,20,,,mM,,sigma,L-Isoleucine,,17890,bmse000884,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17890,bmse000884,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,17890,bmse000884,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17890,bmse000884,1
5,DSS,,,,,,,Reference,1,,,%,,,,,17890,bmse000884,1
1,L-Serine,natural abundance,,,1,L_serine,,Solute,20,,,mM,,sigma,L-Serine,,17904,bmse000885,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17904,bmse000885,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,17904,bmse000885,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17904,bmse000885,1
5,DSS,,,,,,,Reference,1,,,%,,,,,17904,bmse000885,1
1,adonitol,natural abundance,,,1,adonitol,,Solute,20,,,mM,,sigma,adonitol,,17918,bmse000886,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17918,bmse000886,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,17918,bmse000886,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17918,bmse000886,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,17918,bmse000886,1
1,4_aminobenzoic_acid,natural abundance,,,1,4_aminobenzoic_acid,,Solute,20,,,mM,,sigma,4_aminobenzoic_acid,,17932,bmse000887,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17932,bmse000887,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,17932,bmse000887,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17932,bmse000887,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,17932,bmse000887,1
1,Inosine,natural abundance,,,1,inosine,,Solute,20,,,1,,Sigma,inosine,i4125,17946,bmse000888,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,17946,bmse000888,1
3,sodium phosphate,,,,1,,,Buffer,200,,,mM,,,,,17946,bmse000888,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,17946,bmse000888,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,17946,bmse000888,1
1,Cellobiose,natural abundance,,,1,D_cellobiose,,Solute,20,,,mM,,sigma,Cellobiose,,17960,bmse000889,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17960,bmse000889,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,17960,bmse000889,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17960,bmse000889,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,17960,bmse000889,1
1,HEPES,natural abundance,,,1,HEPES,,Solute,20,,,mM,,sigma,HEPES,,17974,bmse000890,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17974,bmse000890,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,17974,bmse000890,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17974,bmse000890,1
5,DSS,,,,,,,Reference,1,,,%,,,,,17974,bmse000890,1
1,Tyramine,natural abundance,,,1,tyramine,,Solute,20,,,mM,,sigma/aldrich,Tyramine hydrochloride,,17988,bmse000891,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,17988,bmse000891,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,17988,bmse000891,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,17988,bmse000891,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,17988,bmse000891,1
1,MES,natural abundance,,,1,MES,,Solute,20,,,mM,,research organics,2-(N-MORPHOLINO)-ETHANESULFONIC ACID,,18002,bmse000892,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18002,bmse000892,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,18002,bmse000892,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18002,bmse000892,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,18002,bmse000892,1
1,MOPS,natural abundance,,,1,MOPS,,Solute,20,,,mM,,research organics,3[N-MORPHOLINO]PROPANE SULFONIC ACID,,18016,bmse000893,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18016,bmse000893,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,18016,bmse000893,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18016,bmse000893,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,18016,bmse000893,1
1,3-carboxypropyl-trimethyl-ammonium,natural abundance,,,1,3-carboxypropyl-trimethyl-ammonium,,Solute,20,,,mM,,sigma,(3-Carboxypropyl)trimethylammonium chloride,,18030,bmse000894,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18030,bmse000894,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,18030,bmse000894,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18030,bmse000894,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,18030,bmse000894,1
1,acetamide,natural abundance,,,1,acetamide,,Solute,20,,,mM,,sigma-aldrich,acetamide,,18044,bmse000895,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18044,bmse000895,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,18044,bmse000895,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18044,bmse000895,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,18044,bmse000895,1
1,acetonitrile,natural abundance,,,1,acetonitrile,,Solute,20,,,mM,,sigma,acetonitrile,,18058,bmse000896,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18058,bmse000896,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,18058,bmse000896,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18058,bmse000896,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,18058,bmse000896,1
1,D-Ornithine,natural abundance,,,1,D_ornithine,,Solute,100,,,mM,,Sigma,D-Ornithine monohydrochloride,o5250,18072,bmse000897,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,18072,bmse000897,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,18072,bmse000897,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,18072,bmse000897,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,18072,bmse000897,1
1,D-Xylose,natural abundance,,,1,D_xylose,,Solute,100,,,mM,,sigma/aldrich,D-(+)-Xylose,,18087,bmse000898,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18087,bmse000898,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18087,bmse000898,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18087,bmse000898,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,18087,bmse000898,1
1,L-Arginine,,,,1,L_arginine,,Solute,100,,,mM,,sigma/aldrich,L-Arginine,,18102,bmse000899,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,18102,bmse000899,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,18102,bmse000899,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,18102,bmse000899,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,18102,bmse000899,1
1,L-Phenylalanine,natural abundance,,,1,L_phenylalanine,,Solute,100,,,mM,,sigma/aldrich,L-Phenylalanine,,18116,bmse000900,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18116,bmse000900,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18116,bmse000900,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18116,bmse000900,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,18116,bmse000900,1
1,Myo-Inositol,natural abundance,,,1,myo_inositol,,Solute,100,,,mM,,sigma/aldrich,Myo-Inositol,,18130,bmse000901,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18130,bmse000901,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18130,bmse000901,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18130,bmse000901,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,18130,bmse000901,1
1,D-fructose,natural abundance,,,1,D_fructose,,Solute,100,,,mM,,sigma/aldrich,D-fructose,,18144,bmse000902,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18144,bmse000902,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18144,bmse000902,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18144,bmse000902,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,18144,bmse000902,1
1,D-sorbose,natural abundance,,,1,D_sorbose,,Solute,100,,,mM,,sigma/aldrich,D-sorbose,,18158,bmse000903,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18158,bmse000903,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18158,bmse000903,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18158,bmse000903,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,18158,bmse000903,1
1,DL-Malic Acid,natural abundance,,,1,malic_acid,,Solute,100,,,mM,,sigma/aldrich,DL-Malic Acid,,18173,bmse000904,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18173,bmse000904,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18173,bmse000904,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18173,bmse000904,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,18173,bmse000904,1
1,3-Hydroxybutyrate,,,,1,3_hydroxybutyrate,,Solute,100,,,mM,,sigma/aldrich,3-Hydroxybutyrate,,18187,bmse000905,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,18187,bmse000905,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,18187,bmse000905,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,18187,bmse000905,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,18187,bmse000905,1
1,"L(-)-Glutathione, oxidized",natural abundance,,,1,L_glutathione_oxidized,,Solute,100,,,mM,,sigma,"L(-)-Glutathione, oxidized",,18202,bmse000906,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18202,bmse000906,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18202,bmse000906,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18202,bmse000906,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,18202,bmse000906,1
1,6-Chloropurine riboside,natural abundance,,,1,6-Chloropurine-riboside,,Solute,57,,,mM,,sigma/aldrich,6-Chloropurine riboside,,18217,bmse000907,1
2,DMSO,,,,,,,Solvent,100,,,%,,,,,18217,bmse000907,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,18217,bmse000907,1
1,Chenodeoxycholic acid,natural abundance,,,1,Chenodeoxycholic-acid,,Solute,saturated,,,mM,,sigma/aldrich,Chenodeoxycholic acid,,18232,bmse000908,1
2,acetone,,,,,,,Solvent,100,,,%,,,,,18232,bmse000908,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,18232,bmse000908,1
1,Dopamine,natural abundance,,,1,Dopamine,,Solute,100,,,mM,,sigma,Dopamine hydrochloride,,18252,bmse000909,1
2,DMSO,,,,,,,Solvent,100,,,%,,,,,18252,bmse000909,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,18252,bmse000909,1
1,2-alpha-Mannobiose,natural abundance,,,1,2-alpha-Mannobiose,,Solute,10,,,mM,,sigma,2-alpha-Mannobiose,,18271,bmse000910,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18271,bmse000910,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18271,bmse000910,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18271,bmse000910,1
5,DSS,,,,,,,Reference,50,,,uM,,,,,18271,bmse000910,1
1,tetrahydrobiopterin,natural abundance,,,1,tetrahydrobiopterin,,Solute,35,,,mM,,sigma/aldrich,"(6R)-5,6,7,8-Tetrahydrobiopterin dihydrochloride",,18290,bmse000911,1
2,DMSO,,,,,,,Solvent,100,,,%,,,,,18290,bmse000911,1
3,TMS,,,,,,,Reference,175,,,uM,,,,,18290,bmse000911,1
1,L-Asparagine,,,,1,L_asparagine,,Solute,100,,,mM,,sigma/aldrich,L-Asparagine,,18309,bmse000912,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,18309,bmse000912,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,18309,bmse000912,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,18309,bmse000912,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,18309,bmse000912,1
1,L-glutamic acid,natural abundance,,,1,L_glutamic_acid,,Solute,saturated,,,mM,,sigma/aldrich,L-glutamic acid,,18323,bmse000913,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18323,bmse000913,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18323,bmse000913,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18323,bmse000913,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,18323,bmse000913,1
1,L-Lysine,natural abundance,,,1,L_lysine,,Solute,100,,,mM,,sigma/aldrich,L-Lysine,,18337,bmse000914,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18337,bmse000914,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18337,bmse000914,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18337,bmse000914,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,18337,bmse000914,1
1,L-Methionine,natural abundance,,,1,L_methionine,,Solute,100,,,mM,,sigma/aldrich,L-Methionine,,18351,bmse000915,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18351,bmse000915,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18351,bmse000915,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18351,bmse000915,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,18351,bmse000915,1
1,4_aminobenzoic_acid,natural abundance,,,1,4_aminobenzoic_acid,,Solute,Saturated solution,,,mM,,sigma,4_aminobenzoic_acid,,18365,bmse000916,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18365,bmse000916,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18365,bmse000916,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18365,bmse000916,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,18365,bmse000916,1
1,anthranilic acid,natural abundance,,,1,anthranilic_acid,,Solute,saturated solution,,,mM,,sigma,anthranilic acid,,18379,bmse000917,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18379,bmse000917,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18379,bmse000917,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18379,bmse000917,1
5,DSS,,,,,,,Reference,1,,,%,,,,,18379,bmse000917,1
1,Sucrose,natural abundance,,,1,sucrose,,Solute,100,,,mM,,sigma,Sucrose,,18393,bmse000918,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18393,bmse000918,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18393,bmse000918,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18393,bmse000918,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,18393,bmse000918,1
1,L-Arginine,,,,1,L_arginine,,Solute,100,,,mM,,sigma/aldrich,L-Arginine,,18407,bmse000919,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,18407,bmse000919,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,18407,bmse000919,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,18407,bmse000919,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,18407,bmse000919,1
1,L- Leucine,natural abundance,,,1,L_leucine,,Solute,100,,,mM,,sigma,L- Leucine,,18421,bmse000920,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18421,bmse000920,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18421,bmse000920,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18421,bmse000920,1
5,DSS,,,,,,,Reference,1,,,%,,,,,18421,bmse000920,1
1,L-Phenylalanine,natural abundance,,,1,L_phenylalanine,,Solute,100,,,mM,,sigma/aldrich,L-Phenylalanine,,18435,bmse000921,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18435,bmse000921,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18435,bmse000921,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18435,bmse000921,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,18435,bmse000921,1
1,Myo-Inositol,natural abundance,,,1,myo_inositol,,Solute,100,,,mM,,sigma/aldrich,Myo-Inositol,,18449,bmse000922,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18449,bmse000922,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18449,bmse000922,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18449,bmse000922,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,18449,bmse000922,1
1,L-Thyroxine,natural abundance,,,1,L-Thyroxine,,Solute,40,,,mM,,sigma/aldrich,L-Thyroxine,,18463,bmse000923,1
2,DMSO,,,,,,,Solvent,100,,,%,,,,,18463,bmse000923,1
3,TMS,,,,,,,Reference,200,,,uM,,,,,18463,bmse000923,1
1,Miconazole,natural abundance,,,1,Miconazole,,Solute,51,,,mM,,sigma/aldrich,+/- Miconazole nitrate salt,,18483,bmse000924,1
2,DMSO,,,,,,,Solvent,100,,,%,,,,,18483,bmse000924,1
3,TMS,,,,,,,Reference,255,,,uM,,,,,18483,bmse000924,1
1,nitrosobenzene,natural abundance,,,1,nitrosobenzene,,Solute,100,,,mM,,aldrich,nitrosobenzene,,18503,bmse000925,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,18503,bmse000925,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,18503,bmse000925,1
1,Palmitoleic acid,natural abundance,,,1,Palmitoleic-acid,,Solute,100,,,mM,,flula,Palmitoleic acid,,18522,bmse000926,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,18522,bmse000926,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,18522,bmse000926,1
1,Taurocholic acid,natural abundance,,,1,Taurocholic-acid,,Solute,54,,,mM,,sigma/aldrich,Taurocholic acid sodium salt hydrate,,18541,bmse000927,1
2,DMSO,,,,,,,Solvent,100,,,%,,,,,18541,bmse000927,1
3,TMS,,,,,,,Reference,270,,,uM,,,,,18541,bmse000927,1
1,thiram,natural abundance,,,1,thiram,,Solute,100,,,mM,,aldrich,thiram,,18560,bmse000928,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,18560,bmse000928,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,18560,bmse000928,1
1,3-Methoxytyramine,natural abundance,,,1,3-Methoxytyramine,,Solute,100,,,mM,,sigma,3-Methoxytyramine hydrochloride,,18578,bmse000929,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18578,bmse000929,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18578,bmse000929,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18578,bmse000929,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,18578,bmse000929,1
1,4-Pyridoxic acid,natural abundance,,,1,4-Pyridoxic-acid,,Solute,saturated,,,mM,,aldrich,,,18597,bmse000930,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18597,bmse000930,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18597,bmse000930,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18597,bmse000930,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,18597,bmse000930,1
1,Argininosuccinic acid,natural abundance,,,1,Argininosuccinic-acid,,Solute,100,,,mM,,sigma,Argininosuccinic acid disodium salt hydrate,,18617,bmse000931,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18617,bmse000931,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18617,bmse000931,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18617,bmse000931,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,18617,bmse000931,1
1,3-Phosphono-DL-alanine,natural abundance,,,1,3-Phosphono-DL-alanine,,Solute,100,,,mM,,sigma,DL-2-Amino-3-phosphonopropionic acid,,18636,bmse000932,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18636,bmse000932,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18636,bmse000932,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18636,bmse000932,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,18636,bmse000932,1
1,Dopamine,natural abundance,,,1,dopamine,,Solute,100,,,mM,,sigma,Dopamine hydrochloride,,18655,bmse000933,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18655,bmse000933,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18655,bmse000933,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18655,bmse000933,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,18655,bmse000933,1
1,"2,3-Diphospho-D-glyceric acid",natural abundance,,,1,2_3_diphospho_D_glyceric_acid,,Solute,100,,,mM,,sigma/aldrich,"2,3-Diphospho-D-glyceric acid(penta)cyclohexyl-ammonium salt",,18676,bmse000934,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18676,bmse000934,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18676,bmse000934,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18676,bmse000934,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,18676,bmse000934,1
1,ADP,natural abundance,,,1,ADP,,Solute,100,,,mM,,sigma,Adenosine 5?-diphosphate sodium salt,,18691,bmse000935,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18691,bmse000935,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18691,bmse000935,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18691,bmse000935,1
5,DSS,,,,,,,Reference,1,,,%,,,,,18691,bmse000935,1
1,agmatine,natural abundance,,,1,agmatine,,Solute,100,,,mM,,sigma,Agmatine sulfate salt,,18705,bmse000936,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18705,bmse000936,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18705,bmse000936,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18705,bmse000936,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,18705,bmse000936,1
1,2-Oxoglutarate,natural abundance,,,1,alpha_ketoglutaric_acid,,Solute,100,,,mM,,Fluka,alpha-ketoglutaric acid disodium salt dihydrate,75892,18720,bmse000937,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,18720,bmse000937,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,18720,bmse000937,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,18720,bmse000937,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,18720,bmse000937,1
1,Lactose,natural abundance,,,1,lactose,,Solute,100,,,mM,,sigma,alpha-lactose monohydrate,,18735,bmse000938,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18735,bmse000938,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18735,bmse000938,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18735,bmse000938,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,18735,bmse000938,1
1,Cellobiose,natural abundance,,,1,D_cellobiose,,Solute,100,,,mM,,sigma,Cellobiose,,18750,bmse000939,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18750,bmse000939,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18750,bmse000939,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18750,bmse000939,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,18750,bmse000939,1
1,Uracil,natural abundance,,,1,uracil,,Solute,saturated solution,,,mM,,sigma,Uracil,,18765,bmse000940,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18765,bmse000940,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18765,bmse000940,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18765,bmse000940,1
5,DSS,,,,,,,Reference,1,,,%,,,,,18765,bmse000940,1
1,Boric acid,natural abundance,,,1,Boric-acid,,Solute,50,,,mM,,Fisher Scientific,Boric acid,,18780,bmse000941,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18780,bmse000941,1
1,2'-Deoxyinosine,natural abundance,,,1,2-Deoxyinosine,,Solute,100,,,mM,,sigma,2'-Deoxyinosine,,18793,bmse000942,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18793,bmse000942,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18793,bmse000942,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18793,bmse000942,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,18793,bmse000942,1
1,5-Methoxy-DL-tryptophan,natural abundance,,,1,5-Methoxy-DL-tryptophan,,Solute,100,,,mM,,sigma,5-Methoxy-DL-tryptophan,,18813,bmse000943,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18813,bmse000943,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18813,bmse000943,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18813,bmse000943,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,18813,bmse000943,1
1,Ethyl acetoacetate,natural abundance,,,1,Ethyl-acetoacetate,,Solute,100,,,mM,,aldrich,Ethyl acetoacetate sodium salt,,18832,bmse000944,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,18832,bmse000944,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,18832,bmse000944,1
1,Flavone,natural abundance,,,1,Flavone,,Solute,100,,,mM,,aldrich,,,18851,bmse000945,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,18851,bmse000945,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,18851,bmse000945,1
1,Maltose,natural abundance,,,1,D_maltose,,Solute,100,,,mM,,sigma,D-(+)-Maltose monohydrate,,18870,bmse000946,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18870,bmse000946,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18870,bmse000946,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18870,bmse000946,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,18870,bmse000946,1
1,L-Proline,natural abundance,,,1,L_proline,,Solute,100,,,mM,,sigma/aldrich,L-Proline,,18885,bmse000947,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18885,bmse000947,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18885,bmse000947,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18885,bmse000947,1
5,DSS,,,,,,,Reference,1,,,%,,,,,18885,bmse000947,1
1,betaine,natural abundance,,,1,betaine,,Solute,100,,,mM,,sigma/aldrich,Betaine,,18900,bmse000948,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18900,bmse000948,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18900,bmse000948,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18900,bmse000948,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,18900,bmse000948,1
1,D-Carnitine,natural abundance,,,1,D_carnitine,,Solute,100,,,mM,,sigma/aldrich,D-Carnitine,,18915,bmse000949,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18915,bmse000949,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18915,bmse000949,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18915,bmse000949,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,18915,bmse000949,1
1,Creatine,natural abundance,,,1,creatine,,Solute,100,,,mM,,sigma/aldrich,Creatine,,18930,bmse000950,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18930,bmse000950,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18930,bmse000950,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18930,bmse000950,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,18930,bmse000950,1
1,Spermidine,natural abundance,,,1,spermidine,,Solute,100,,,mM,,sigma/aldrich,Spermidine,,18945,bmse000951,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18945,bmse000951,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18945,bmse000951,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18945,bmse000951,1
5,DSS,,,,,,,Reference,1,,,%,,,,,18945,bmse000951,1
1,Glutathione reduced,natural abundance,,,1,L_glutathione_reduced,,Solute,100,,,mM,,sigma/aldrich,Glutathione reduced,,18960,bmse000952,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18960,bmse000952,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18960,bmse000952,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18960,bmse000952,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,18960,bmse000952,1
1,Choline,natural abundance,,,1,Choline,,Solute,100,,,mM,,sigma/aldrich,Choline,,18975,bmse000953,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18975,bmse000953,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,18975,bmse000953,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18975,bmse000953,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,18975,bmse000953,1
1,"2,3-Diphospho-D-glyceric acid",natural abundance,,,1,2_3_diphospho_D_glyceric_acid,,Solute,20,,,mM,,sigma/aldrich,"2,3-Diphospho-D-glyceric acid(penta)cyclohexyl-ammonium salt",,18990,bmse000954,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,18990,bmse000954,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,18990,bmse000954,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,18990,bmse000954,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,18990,bmse000954,1
1,Spermidine,natural abundance,,,1,spermidine,,Solute,20,,,mM,,sigma/aldrich,Spermidine,,19004,bmse000955,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19004,bmse000955,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,19004,bmse000955,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19004,bmse000955,1
5,DSS,,,,,,,Reference,1,,,%,,,,,19004,bmse000955,1
1,Glutathione reduced,natural abundance,,,1,L_glutathione_reduced,,Solute,20,,,mM,,sigma/aldrich,Glutathione reduced,,19018,bmse000956,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19018,bmse000956,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,19018,bmse000956,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19018,bmse000956,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,19018,bmse000956,1
1,5-Aminovaleric aci,natural abundance,,,1,5-Aminovaleric-acid,,Solute,20,,,mM,,Sigma,5-Aminovaleric acid,,19032,bmse000957,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,19032,bmse000957,1
3,sodium phosphate,,,,1,,,Buffer,200,,,mM,,,,,19032,bmse000957,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,19032,bmse000957,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,19032,bmse000957,1
1,3-Methoxytyramine,natural abundance,,,1,3-Methoxytyramine,,Solute,20,,,mM,,sigma,3-Methoxytyramine hydrochloride,,19046,bmse000958,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19046,bmse000958,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,19046,bmse000958,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19046,bmse000958,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,19046,bmse000958,1
1,Argininosuccinic acid,natural abundance,,,1,Argininosuccinic-acid,,Solute,20,,,mM,,sigma,Argininosuccinic acid disodium salt hydrate,,19060,bmse000959,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19060,bmse000959,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,19060,bmse000959,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19060,bmse000959,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,19060,bmse000959,1
1,3-Acetylphenylboronic acid,natural abundance,,,1,3-Acetylphenylboronic-acid,,Solute,100,,,mM,,aldrich,,,19074,bmse000960,1
2,CD3OD,,,,,,,Solvent,100,,,%,,,,,19074,bmse000960,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,19074,bmse000960,1
1,cholesteryl sulfate,natural abundance,,,1,cholesteryl-sulfate,,Solute,50,,,mM,,sigma,Sodium cholesteryl sulfate,,19093,bmse000961,1
2,DMSO,,,,,,,Solvent,100,,,%,,,,,19093,bmse000961,1
3,TMS,,,,,,,Reference,250,,,uM,,,,,19093,bmse000961,1
1,Gentisaldehyde,natural abundance,,,1,Gentisaldehyde,,Solute,100,,,mM,,aldrich,,,19113,bmse000962,1
2,CD3OD,,,,,,,Solvent,100,,,%,,,,,19113,bmse000962,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,19113,bmse000962,1
1,(+)-Limonene oxide,natural abundance,,,1,temporary,,Solute,100,,,mM,,sigma/aldrich,(+)-Limonene oxide,,19133,bmse000963,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,19133,bmse000963,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,19133,bmse000963,1
1,Ocimene,natural abundance,,,1,Ocimene,,Solute,100,,,mM,,aldrich,,,19152,bmse000964,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,19152,bmse000964,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,19152,bmse000964,1
1,D-psicose,natural abundance,,,1,D_psicose,,Solute,100,,,mM,,sigma,D-psicose,,19171,bmse000965,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19171,bmse000965,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,19171,bmse000965,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19171,bmse000965,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,19171,bmse000965,1
1,4-Hydroxyproline,,,,1,trans_4_hydroxy_L_proline,,Solute,100,,,mM,,sigma/aldrich,4-Hydroxyproline,,19186,bmse000966,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,19186,bmse000966,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,19186,bmse000966,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,19186,bmse000966,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,19186,bmse000966,1
1,beta-alanine,natural abundance,,,1,beta_alanine,,Solute,100,,,mM,,sigma/aldrich,beta-alanine,,19201,bmse000967,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19201,bmse000967,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,19201,bmse000967,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19201,bmse000967,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,19201,bmse000967,1
1,Succinic acid,natural abundance,,,1,succinic_acid,,Solute,100,,,mM,,sigma/aldrich,Succinic acid,,19216,bmse000968,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19216,bmse000968,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,19216,bmse000968,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19216,bmse000968,1
5,DSS,,,,,,,Reference,1,,,%,,,,,19216,bmse000968,1
1,Cytidine,natural abundance,,,1,cytidine,,Solute,100,,,mM,,sigma/aldrich,Cytidine,,19230,bmse000969,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19230,bmse000969,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,19230,bmse000969,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19230,bmse000969,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,19230,bmse000969,1
1,1-Octanol,natural abundance,,,1,1-Octanol,,Solute,100,,,mM,,sigma/aldrich,1-Octanol,,19245,bmse000970,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,19245,bmse000970,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,19245,bmse000970,1
1,1-Octanol,natural abundance,,,1,1-Octanol,,Solute,2,,,mM,,sigma/aldrich,1-Octanol,,19246,bmse000970,2
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,19246,bmse000970,2
3,TMS,,,,,,,Reference,0.001,,,mM,,,,,19246,bmse000970,2
1,3-Morpholinopropylamine,natural abundance,,,1,3-Morpholinopropylamine,,Solute,100,,,mM,,aldrich,,,19266,bmse000971,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,19266,bmse000971,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,19266,bmse000971,1
1,3-Morpholinopropylamine,natural abundance,,,1,3-Morpholinopropylamine,,Solute,2,,,mM,,aldrich,,,19267,bmse000971,2
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,19267,bmse000971,2
3,TMS,,,,,,,Reference,0.001,,,mM,,,,,19267,bmse000971,2
1,Butyraldehyde,natural abundance,,,1,Butyraldehyde,,Solute,100,,,mM,,fluka,Butyraldehyde,,19286,bmse000972,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,19286,bmse000972,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,19286,bmse000972,1
1,Butyraldehyde,natural abundance,,,1,Butyraldehyde,,Solute,2,,,mM,,fluka,Butyraldehyde,,19287,bmse000972,2
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,19287,bmse000972,2
3,TMS,,,,,,,Reference,0.001,,,mM,,,,,19287,bmse000972,2
1,Ethyl 4-aminobutyrate,natural abundance,,,1,Ethyl-4-aminobutyrate,,Solute,100,,,mM,,aldrich,,,19307,bmse000973,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,19307,bmse000973,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,19307,bmse000973,1
1,Ethyl 4-aminobutyrate,natural abundance,,,1,Ethyl-4-aminobutyrate,,Solute,2,,,mM,,aldrich,,,19308,bmse000973,2
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,19308,bmse000973,2
3,TMS,,,,,,,Reference,0.001,,,mM,,,,,19308,bmse000973,2
1,Tropine,natural abundance,,,1,Tropine,,Solute,100,,,mM,,aldrich,Tropine,,19327,bmse000974,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,19327,bmse000974,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,19327,bmse000974,1
1,Tropine,natural abundance,,,1,Tropine,,Solute,2,,,mM,,aldrich,Tropine,,19328,bmse000974,2
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,19328,bmse000974,2
3,TMS,,,,,,,Reference,0.001,,,mM,,,,,19328,bmse000974,2
1,L-Cysteine,natural abundance,,,1,L_cysteine,,Solute,100,,,mM,,sigma/aldrich,L-Cysteine,,19349,bmse000975,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19349,bmse000975,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,19349,bmse000975,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19349,bmse000975,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,19349,bmse000975,1
1,L-Histidine,natural abundance,,,1,L_histidine,,Solute,100,,,mM,,sigma/aldrich,L-Histidine,,19364,bmse000976,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19364,bmse000976,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,19364,bmse000976,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19364,bmse000976,1
5,DSS,,,,,,,Reference,1,,,%,,,,,19364,bmse000976,1
1,Glycine,natural abundance,,,1,glycine,,Solute,100,,,mM,,sigma/aldrich,Glycine,,19378,bmse000977,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19378,bmse000977,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,19378,bmse000977,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19378,bmse000977,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,19378,bmse000977,1
1,Inosine,natural abundance,,,1,inosine,,Solute,Saturated,,,1,,Sigma,inosine,i4125,19393,bmse000978,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,19393,bmse000978,1
3,sodium phosphate,,,,1,,,Buffer,50,,,mM,,,,,19393,bmse000978,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,19393,bmse000978,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,19393,bmse000978,1
1,Lactic Acid,natural abundance,,,1,L_lactic_acid,,Solute,100,,,mM,,sigma,L-(+)-Lactic acid,,19408,bmse000979,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19408,bmse000979,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,19408,bmse000979,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19408,bmse000979,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,19408,bmse000979,1
1,1-Octanol,natural abundance,,,1,1-Octanol,,Solute,100,,,mM,,sigma/aldrich,1-Octanol,,19423,bmse000980,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,19423,bmse000980,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,19423,bmse000980,1
1,3-Morpholinopropylamine,natural abundance,,,1,3-Morpholinopropylamine,,Solute,100,,,mM,,aldrich,,,19437,bmse000981,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,19437,bmse000981,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,19437,bmse000981,1
1,2-Isopropylmalic acid,natural abundance,,,1,2-Isopropylmalic-acid,,Solute,100,,,mM,,Aldrich,2-Isopropylmalic acid,,19452,bmse000982,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19452,bmse000982,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,19452,bmse000982,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19452,bmse000982,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,19452,bmse000982,1
1,O-Acetyl-L-serine,natural abundance,,,1,O-Acetyl-L-serine,,Solute,100,,,mM,,sigma,O-Acetyl-L-serine hydrochloride,,19472,bmse000983,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19472,bmse000983,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,19472,bmse000983,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19472,bmse000983,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,19472,bmse000983,1
1,2-Amino-6-chloropurine,natural abundance,,,1,2-Amino-6-chloropurine,,Solute,100,,,mM,,aldrich,,,19491,bmse000984,1
2,DMSO,,,,,,,Solvent,100,,,%,,,,,19491,bmse000984,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,19491,bmse000984,1
1,6-Hydroxyflavanone,natural abundance,,,1,6-Hydroxyflavanone,,Solute,100,,,mM,,aldrich,,,19511,bmse000985,1
2,DMSO,,,,,,,Solvent,100,,,%,,,,,19511,bmse000985,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,19511,bmse000985,1
1,Esculetin,natural abundance,,,1,Esculetin,,Solute,100,,,mM,,aldrich,,,19530,bmse000986,1
2,DMSO,,,,,,,Solvent,100,,,%,,,,,19530,bmse000986,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,19530,bmse000986,1
1,Fludrocortisone,natural abundance,,,1,Fludrocortisone,,Solute,100,,,mM,,sigma,Fludrocortisone,,19545,bmse000987,1
2,DMSO,,,,,,,Solvent,100,,,%,,,,,19545,bmse000987,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,19545,bmse000987,1
1,Harmalol,natural abundance,,,1,Harmalol,,Solute,100,,,mM,,aldrich,,,19560,bmse000988,1
2,DMSO,,,,,,,Solvent,100,,,%,,,,,19560,bmse000988,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,19560,bmse000988,1
1,lapachol,natural abundance,,,1,lapachol,,Solute,100,,,mM,,aldrich,,,19579,bmse000989,1
2,DMSO,,,,,,,Solvent,100,,,%,,,,,19579,bmse000989,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,19579,bmse000989,1
1,5-Aminovaleric acid,natural abundance,,,1,5-Aminovaleric-acid,,Solute,100,,,mM,,Aldrich,,,19599,bmse000990,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19599,bmse000990,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,19599,bmse000990,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19599,bmse000990,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,19599,bmse000990,1
1,ADP,natural abundance,,,1,ADP,,Solute,20,,,mM,,sigma,Adenosine 5?-diphosphate sodium salt,,19614,bmse000991,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19614,bmse000991,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,19614,bmse000991,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19614,bmse000991,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,19614,bmse000991,1
1,AMP,natural abundance,,,1,AMP,,Solute,20,,,mM,,sigma/aldrich,Adenosine 5'-monophosphate disodium salt,,19628,bmse000992,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19628,bmse000992,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,19628,bmse000992,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19628,bmse000992,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,19628,bmse000992,1
1,ATP,natural abundance,,,1,ATP,,Solute,20,,,mM,,sigma,Adenosine 5?-triphosphate magnesium salt,,19642,bmse000993,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19642,bmse000993,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,19642,bmse000993,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19642,bmse000993,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,19642,bmse000993,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28653,bmse010147,1
1,L-Alanine,natural abundance,,,1,L_alanine,,Solute,20,,,mM,,Sigma,l-alanine,a7627,19656,bmse000994,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,19656,bmse000994,1
3,sodium phosphate,,,,1,,,Buffer,200,,,mM,,,,,19656,bmse000994,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,19656,bmse000994,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,19656,bmse000994,1
1,adenine,natural abundance,,,1,adenine,,Solute,20,,,mM,,sigma/aldrich,adenine,,19670,bmse000995,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19670,bmse000995,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,19670,bmse000995,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19670,bmse000995,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,19670,bmse000995,1
1,adenosine,natural abundance,,,1,adenosine,,Solute,20,,,mM,,sigma/aldrich,adenosine,,19684,bmse000996,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19684,bmse000996,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,19684,bmse000996,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19684,bmse000996,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,19684,bmse000996,1
1,betaine,natural abundance,,,1,betaine,,Solute,20,,,mM,,sigma/aldrich,Betaine,,19698,bmse000997,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19698,bmse000997,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,19698,bmse000997,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19698,bmse000997,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,19698,bmse000997,1
1,Chorismate,natural abundance,,,1,chorismic_acid,,Solute,20,,,mM,,Sigma,chorismic acid,c1761,19712,bmse000998,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,19712,bmse000998,1
3,sodium phosphate,,,,1,,,Buffer,200,,,mM,,,,,19712,bmse000998,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,19712,bmse000998,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,19712,bmse000998,1
1,Creatine,natural abundance,,,1,creatine,,Solute,20,,,mM,,sigma/aldrich,Creatine,,19726,bmse000999,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19726,bmse000999,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,19726,bmse000999,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19726,bmse000999,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,19726,bmse000999,1
1,n-acetyl-L- glutamine,natural abundance,,,1,N_acetyl_L_glutamine,,Solute,20,,,mM,,sigma/aldrich,n-acetyl-L- glutamine,,19740,bmse001000,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19740,bmse001000,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,19740,bmse001000,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19740,bmse001000,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,19740,bmse001000,1
1,Creatinine,natural abundance,,,1,creatinine,,Solute,20,,,mM,,sigma/aldrich,Creatinine,,19754,bmse001001,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19754,bmse001001,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,19754,bmse001001,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19754,bmse001001,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,19754,bmse001001,1
1,Carnosine,natural abundance,,,1,L_carnosine,,Solute,20,,,mM,,Acros,L-carnosine,208170050,19768,bmse001002,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,19768,bmse001002,1
3,sodium phosphate,,,,1,,,Buffer,200,,,mM,,,,,19768,bmse001002,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,19768,bmse001002,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,19768,bmse001002,1
1,Choline,natural abundance,,,1,Choline,,Solute,20,,,mM,,sigma/aldrich,Choline,,19782,bmse001003,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19782,bmse001003,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,19782,bmse001003,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19782,bmse001003,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,19782,bmse001003,1
1,L-Anserine,natural abundance,,,1,L-Anserine,,Solute,20,,,mM,,sigma/aldrich,L-Anserine,,19796,bmse001004,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19796,bmse001004,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,19796,bmse001004,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19796,bmse001004,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,19796,bmse001004,1
1,D-fructose,natural abundance,,,1,D_fructose,,Solute,100,,,mM,,sigma/aldrich,D-fructose,,19810,bmse001005,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19810,bmse001005,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,19810,bmse001005,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19810,bmse001005,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,19810,bmse001005,1
1,D-galactose,natural abundance,,,1,D_galactose,,Solute,100,,,mM,,sigma/aldrich,D-galactose,,19825,bmse001006,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19825,bmse001006,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,19825,bmse001006,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19825,bmse001006,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,19825,bmse001006,1
1,D-Sorbitol,natural abundance,,,1,D_sorbitol,,Solute,100,,,mM,,sigma,D-Sorbitol,,19840,bmse001007,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19840,bmse001007,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,19840,bmse001007,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19840,bmse001007,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,19840,bmse001007,1
1,D-allose,natural abundance,,,1,D_allose,,Solute,100,,,mM,,sigma,D-allose,,19855,bmse001008,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19855,bmse001008,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,19855,bmse001008,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19855,bmse001008,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,19855,bmse001008,1
1,Fludrocortisone,natural abundance,,,1,Fludrocortisone,,Solute,100,,,mM,,sigma,Fludrocortisone,,19870,bmse001009,1
2,DMSO,,,,,,,Solvent,100,,,%,,,,,19870,bmse001009,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,19870,bmse001009,1
1,Harmalol,natural abundance,,,1,Harmalol,,Solute,100,,,mM,,aldrich,,,19884,bmse001010,1
2,DMSO,,,,,,,Solvent,100,,,%,,,,,19884,bmse001010,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,19884,bmse001010,1
1,EGTA,natural abundance,,,1,EGTA,,Solute,20,,,mM,,Sigma,EGTA,E-3889,19898,bmse001011,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19898,bmse001011,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,19898,bmse001011,1
4,sodium azide,,,,,,,Cytocide,0.5,,,mM,,,,,19898,bmse001011,1
5,DSS,,,,,,,Reference,0.5,,,mM,,,,,19898,bmse001011,1
1,D-fructose,natural abundance,,,1,D_fructose,,Solute,20,,,mM,,sigma/aldrich,D-fructose,,19911,bmse001012,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19911,bmse001012,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,19911,bmse001012,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19911,bmse001012,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,19911,bmse001012,1
1,L-glutamic acid,natural abundance,,,1,L_glutamic_acid,,Solute,20,,,mM,,sigma/aldrich,L-glutamic acid,,19925,bmse001013,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19925,bmse001013,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,19925,bmse001013,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19925,bmse001013,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,19925,bmse001013,1
1,Glutamine,natural abundance,,,1,L_glutamine,,Solute,20,,,mM,,Sigma,l-glutamine,g3126,19939,bmse001014,1
2,D2O,,,,1,,,Solvent,100,,,%,,,,,19939,bmse001014,1
3,sodium phosphate,,,,1,,,Buffer,200,,,mM,,,,,19939,bmse001014,1
4,sodium azide,,,,1,,,Cytocide,500,,,uM,,,,,19939,bmse001014,1
5,DSS,,,,1,,,Reference,500,,,uM,,,,,19939,bmse001014,1
1,L-Histidine,natural abundance,,,1,L_histidine,,Solute,20,,,mM,,sigma/aldrich,L-Histidine,,19953,bmse001015,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19953,bmse001015,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,19953,bmse001015,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19953,bmse001015,1
5,DSS,,,,,,,Reference,1,,,%,,,,,19953,bmse001015,1
1,L-Phenylalanine,natural abundance,,,1,L_phenylalanine,,Solute,20,,,mM,,sigma/aldrich,L-Phenylalanine,,19967,bmse001016,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19967,bmse001016,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,19967,bmse001016,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19967,bmse001016,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,19967,bmse001016,1
1,L-Tryptophan,natural abundance,,,1,L_tryptophan,,Solute,20,,,mM,,sigma,L-Tryptophan,,19981,bmse001017,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19981,bmse001017,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,19981,bmse001017,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19981,bmse001017,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,19981,bmse001017,1
1,Guanosine,natural abundance,,,1,guanosine,,Solute,20,,,mM,,sigma/aldrich,Guanosine,,19995,bmse001018,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,19995,bmse001018,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,19995,bmse001018,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,19995,bmse001018,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,19995,bmse001018,1
1,beta-alanine,natural abundance,,,1,beta_alanine,,Solute,20,,,mM,,sigma/aldrich,beta-alanine,,20009,bmse001019,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,20009,bmse001019,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,20009,bmse001019,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,20009,bmse001019,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,20009,bmse001019,1
1,Cytidine,natural abundance,,,1,cytidine,,Solute,20,,,mM,,sigma/aldrich,Cytidine,,20023,bmse001020,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,20023,bmse001020,1
3,sodium phosphate,,,,,,,Buffer,200,,,mM,,,,,20023,bmse001020,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,20023,bmse001020,1
5,DSS,,,,,,,Reference,500,,,uM,,,,,20023,bmse001020,1
1,11-Ketoetiocholanolone,natural abundance,,,1,11-Ketoetiocholanolone,,Solute,100,,,mM,,sigma,11-Ketoetiocholanolone,,20037,bmse001021,1
2,DMSO,,,,,,,Solvent,100,,,%,,,,,20037,bmse001021,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,20037,bmse001021,1
1,3-Deazauridine,natural abundance,,,1,3-Deazauridine,,Solute,100,,,mM,,sigma,,,20052,bmse001022,1
2,DMSO,,,,,,,Solvent,100,,,%,,,,,20052,bmse001022,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,20052,bmse001022,1
1,D-(+)-Glucuronic acid G-lactone,natural abundance,,,1,D-+-Glucuronic-acid-G-lactone,,Solute,100,,,mM,,aldrich,,,20067,bmse001023,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,20067,bmse001023,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,20067,bmse001023,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,20067,bmse001023,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,20067,bmse001023,1
1,UDP Galactose,natural abundance,,,1,UDP-Galactose,,Solute,100,,,mM,,aldrich,,,20082,bmse001024,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,20082,bmse001024,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,20082,bmse001024,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,20082,bmse001024,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,20082,bmse001024,1
1,2-Isopropylmalic acid,natural abundance,,,1,2-Isopropylmalic-acid,,Solute,100,,,mM,,Aldrich,2-Isopropylmalic acid,,20097,bmse001025,1
2,D2O,,,,,,,Solvent,100,,,%,,,,,20097,bmse001025,1
3,sodium phosphate,,,,,,,Buffer,50,,,mM,,,,,20097,bmse001025,1
4,sodium azide,,,,,,,Cytocide,500,,,uM,,,,,20097,bmse001025,1
5,DSS,,,,,,,Reference,0.1,,,%,,,,,20097,bmse001025,1
1,L-alpha-Lysophosphatidylcholine,natural abundance,,,1,L-alpha-Lysophosphatidylcholine,,Solute,100,,,mM,,sigma/aldrich,L-alpha-Lysophosphatidylcholine from egg yolk,,20111,bmse001026,1
2,CD3OD,,,,,,,Solvent,100,,,%,,,,,20111,bmse001026,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,20111,bmse001026,1
1,L-alpha-Phosphatidylcholine,natural abundance,,,1,L-alpha-Phosphatidylcholine,,Solute,100,,,mM,,sigma,"L-alpha-Phosphatidylcholine from egg yolk, Type XVI-E, >=99%",,20124,bmse001027,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,20124,bmse001027,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,20124,bmse001027,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,22901,bmse001226,1
1,L-alpha-Phosphatidyl-DL-glycerol,natural abundance,,,1,L-alpha-Phosphatidyl-DL-glycerol,,Solute,100,,,mM,,sigma,L-alpha-Phosphatidyl-DL-glycerol sodium salt from egg yolk lecithin%,P8318,20137,bmse001028,1
2,CDCl3,,,,,,,Solvent,100,,,%,,,,,20137,bmse001028,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,20137,bmse001028,1
1,4-chlorobenzaldehyde,natural abundance,,,1,4-chlorobenzaldehyde,,Solute,100,,,mM,,sigma,4-chlorobenzaldehyde,,20152,bmse001029,1
2,benzene,,,,,,,Solvent,100,,,%,,,,,20152,bmse001029,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,20152,bmse001029,1
1,chlorobenzene,natural abundance,,,1,chlorobenzene,,Solute,100,,,mM,,sigma,chlorobenzene,,20165,bmse001030,1
2,benzene,,,,,,,Solvent,100,,,%,,,,,20165,bmse001030,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,20165,bmse001030,1
1,"2,3-dihydro-2-oxofuran-5-acetate",natural abundance,,,1,entity_1,,Solute,100,,,mM,,sigma,"2,3-dihydro-2-oxofuran-5-acetate",,20178,bmse001031,1
2,DMSO,,,,,,,Solvent,100,,,%,,,,,20178,bmse001031,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,20178,bmse001031,1
1,11-Ketoetiocholanolone,natural abundance,,,1,11-Ketoetiocholanolone,,Solute,100,,,mM,,sigma,11-Ketoetiocholanolone,,20192,bmse001032,1
2,DMSO,,,,,,,Solvent,100,,,%,,,,,20192,bmse001032,1
3,TMS,,,,,,,Reference,0.05,,,mM,,,,,20192,bmse001032,1
1,"2-methyl-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Ectoine,81619 Fluka,20207,bmse001100,1
2,D2O,,,,,,,solvent,100.0,,,%,,,,,20207,bmse001100,1
3,DSS,,,,,,,reference,0.01,,,mg/mL,,,,,20207,bmse001100,1
4,sodium phosphate,,,,,,,buffer,50,,,mM,,,,,20207,bmse001100,1
5,sodium azide,,,,,,,cytocide,500,,,uM,,,,,20207,bmse001100,1
1,Isovelleral,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Isovelleral,I1279,20228,bmse001101,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,20228,bmse001101,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,20228,bmse001101,1
1,(Z)-octadec-11-enoic acid,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,cis-Vaccenic acid,V0384,20249,bmse001102,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,20249,bmse001102,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,20249,bmse001102,1
1,"5,7-dihydroxy-2-phenylchromen-4-one",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,chrysin,95082,20270,bmse001103,1
2,DMSO,,,,,,,solvent,100.0,,,%,,,,,20270,bmse001103,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,20270,bmse001103,1
1,PENTYL BENZOATE,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Pentyl benzoate,CDS000554,20291,bmse001104,1
2,Methanol-d4,,,,,,,solvent,100.0,,,%,,,,,20291,bmse001104,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,20291,bmse001104,1
1,tetraoleoylcardiolipin,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,"Avanti Polar Lipids, Inc.",tetraoleoylcardiolipin,710335C,20312,bmse001105,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,20312,bmse001105,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,20312,bmse001105,1
1,"5,10,15,20-Tetraphenyl-21H,23H-porphine zinc",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,"5,10,15,20-Tetraphenyl-21H,23H-porphine zinc",252174,20333,bmse001106,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,20333,bmse001106,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,20333,bmse001106,1
1,L-alpha-phosphatidylinositol,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,"Avanti Polar Lipids, Inc.",L-alpha-phosphatidylinositol,840044,20354,bmse001107,1
2,Chloroform-d,,,,,,,solvent,65.0,,,%,,,,,20354,bmse001107,1
3,Methanol-d4,,,,,,,solvent,35.0,,,%,,,,,20354,bmse001107,1
4,TMS,,,,,,,reference,0.05,,,%,,,,,20354,bmse001107,1
1,Nonanal,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma_Aldrich,Nonanal,N30803,20375,bmse001108,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,20375,bmse001108,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,20375,bmse001108,1
1,Sphingomyelin,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,"Avanti Polar Lipids, Inc.",Sphingomyelin,860061,20396,bmse001109,1
2,Chloroform-d,,,,,,,solvent,65.0,,,%,,,,,20396,bmse001109,1
3,Methanol-d4,,,,,,,solvent,35.0,,,%,,,,,20396,bmse001109,1
4,TMS,,,,,,,reference,0.05,,,%,,,,,20396,bmse001109,1
1,Sodium glycochenodeoxycholate,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Sodium glycochenodeoxycholate,G0759,20417,bmse001110,1
2,DMSO,,,,,,,solvent,100.0,,,%,,,,,20417,bmse001110,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,20417,bmse001110,1
1,"4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,(+)-Valencene,75056,20438,bmse001111,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,20438,bmse001111,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,20438,bmse001111,1
1,1-Kestose,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,1-Kestose,72555 Fluka,20459,bmse001112,1
2,D2O,,,,,,,solvent,100.0,,,%,,,,,20459,bmse001112,1
3,DSS,,,,,,,reference,0.01,,,mg/mL,,,,,20459,bmse001112,1
4,sodium phosphate,,,,,,,buffer,50,,,mM,,,,,20459,bmse001112,1
5,sodium azide,,,,,,,cytocide,500,,,uM,,,,,20459,bmse001112,1
1,"8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Uvaol,U6628,20480,bmse001113,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,20480,bmse001113,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,20480,bmse001113,1
1,3-(1H-indol-3-yl)prop-2-enoic acid,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,3-Indoleacrylic acid,I2273 Sigma,20501,bmse001114,1
2,D2O,,,,,,,solvent,100.0,,,%,,,,,20501,bmse001114,1
3,DSS,,,,,,,reference,0.01,,,mg/mL,,,,,20501,bmse001114,1
4,sodium phosphate,,,,,,,buffer,50,,,mM,,,,,20501,bmse001114,1
5,sodium azide,,,,,,,cytocide,500,,,uM,,,,,20501,bmse001114,1
1,"2-[2,3-di(hexanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,"1,2-Dihexanoyl-sn-glycero-3-phosphocholine",P4148 Sigma,20521,bmse001115,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,20521,bmse001115,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,20521,bmse001115,1
1,"16:0 Biotinyl PE,1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(biotinyl) (sodium salt)",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Avanti Polar Lipids,"16:0 Biotinyl PE,1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(biotinyl) (sodium salt)",870285P,20542,bmse001116,1
2,Chloroform-d,,,,,,,solvent,65.0,,,%,,,,,20542,bmse001116,1
3,Methanol-d4,,,,,,,solvent,35.0,,,%,,,,,20542,bmse001116,1
4,TMS,,,,,,,reference,0.05,,,%,,,,,20542,bmse001116,1
1,"16:0 Succinyl PE 1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(succinyl) (sodium salt)",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Avanti Polar Lipids,"16:0 Succinyl PE 1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(succinyl) (sodium salt)",870225P,20563,bmse001117,1
2,Chloroform-d,,,,,,,solvent,65.0,,,%,,,,,20563,bmse001117,1
3,Methanol-d4,,,,,,,solvent,35.0,,,%,,,,,20563,bmse001117,1
4,TMS,,,,,,,reference,0.05,,,%,,,,,20563,bmse001117,1
1,"sodium (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) sulfate",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Etiocholan-3alpha-ol-17-one sulfate sodium salt,E-7875,20584,bmse001118,1
2,DMSO,,,,,,,solvent,100.0,,,%,,,,,20584,bmse001118,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,20584,bmse001118,1
1,[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-trimethylazaniumylethyl phosphate,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Avanti Polar Lipids,"16:0-18:1 PC, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine",850457P,20605,bmse001119,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,20605,bmse001119,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,20605,bmse001119,1
1,"methyl (10E,12Z)-octadeca-10,12-dienoate",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,American Custom Chemicals Corporation,"methyl 10-trans,12-cis-octadecadienoate, 10E,12Z-conjugated linoleic acid methyl ester",NEW0104361,20626,bmse001120,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,20626,bmse001120,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,20626,bmse001120,1
1,"5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Naringenin,T66001,20647,bmse001121,1
2,Methanol-d4,,,,,,,solvent,100.0,,,%,,,,,20647,bmse001121,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,20647,bmse001121,1
1,"3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Phloretin,P7912 Sigma,20668,bmse001122,1
2,Methanol-d4,,,,,,,solvent,100.0,,,%,,,,,20668,bmse001122,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,20668,bmse001122,1
1,"(E)-3,7,11,15-tetramethylhexadec-2-en-1-ol",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Phytol,139912 Aldrich,20689,bmse001123,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,20689,bmse001123,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,20689,bmse001123,1
1,"5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Apigenin,460745 Aldrich,20709,bmse001124,1
2,DMSO,,,,,,,solvent,100.0,,,%,,,,,20709,bmse001124,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,20709,bmse001124,1
1,"(2E)-3,7-dimethylocta-2,6-dien-1-ol",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Geraniol,163333 Aldrich,20730,bmse001125,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,20730,bmse001125,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,20730,bmse001125,1
1,Puromycin dihydrochloride from Streptomyces alboniger,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Puromycin dihydrochloride from Streptomyces alboniger,P8833 Sigma,20751,bmse001126,1
2,DMSO,,,,,,,solvent,100.0,,,%,,,,,20751,bmse001126,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,20751,bmse001126,1
1,"5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Hesperetin,H4125 Sigma-Aldrich,20772,bmse001127,1
2,DMSO,,,,,,,solvent,100.0,,,%,,,,,20772,bmse001127,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,20772,bmse001127,1
1,"4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Lanosterol from Natural Source,S446793,20793,bmse001128,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,20793,bmse001128,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,20793,bmse001128,1
1,Scopoletin,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Scopoletin,S2500 Sigma,20811,bmse001129,1
2,DMSO,,,,,,,solvent,100.0,,,%,,,,,20811,bmse001129,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,20811,bmse001129,1
1,Spectinomycin Hydrochloride,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Spectinomycin Hydrochloride,PHR1426 Sigma-Aldrich,20832,bmse001130,1
2,D2O,,,,,,,solvent,100.0,,,%,,,,,20832,bmse001130,1
3,DSS,,,,,,,reference,0.01,,,mg/mL,,,,,20832,bmse001130,1
4,sodium phosphate,,,,,,,buffer,50,,,mM,,,,,20832,bmse001130,1
5,sodium azide,,,,,,,cytocide,500,,,uM,,,,,20832,bmse001130,1
1,"1,3,3-trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Beta-Carotene,22040,20853,bmse001131,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,20853,bmse001131,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,20853,bmse001131,1
1,Chenodeoxycholic acid,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Chenodeoxycholic acid,C9377 Sigma,20874,bmse001132,1
2,Methanol-d4,,,,,,,solvent,100.0,,,%,,,,,20874,bmse001132,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,20874,bmse001132,1
1,N-(4-aminobutyl)acetamide,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,N-Acetylputrescine hydrochloride,A8784 Aldrich,20894,bmse001133,1
2,D2O,,,,,,,solvent,100.0,,,%,,,,,20894,bmse001133,1
3,DSS,,,,,,,reference,0.01,,,mg/mL,,,,,20894,bmse001133,1
4,sodium phosphate,,,,,,,buffer,50,,,mM,,,,,20894,bmse001133,1
5,sodium azide,,,,,,,cytocide,500,,,uM,,,,,20894,bmse001133,1
1,Formiminoglycine,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Formiminoglycine,F9001 Sigma,20914,bmse001134,1
2,D2O,,,,,,,solvent,100.0,,,%,,,,,20914,bmse001134,1
3,DSS,,,,,,,reference,0.01,,,mg/mL,,,,,20914,bmse001134,1
4,sodium phosphate,,,,,,,buffer,50,,,mM,,,,,20914,bmse001134,1
5,sodium azide,,,,,,,cytocide,500,,,uM,,,,,20914,bmse001134,1
1,"17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,16-Dehydroprogesterone,D4202 Aldrich,20935,bmse001135,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,20935,bmse001135,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,20935,bmse001135,1
1,"5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Resveratrol,R5010 Sigma,20956,bmse001136,1
2,DMSO,,,,,,,solvent,100.0,,,%,,,,,20956,bmse001136,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,20956,bmse001136,1
1,2-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Avanti Polar Lipids,1-oleoyl-2-hydroxy-sn-glycero-3-phosphocholine,845875P,20977,bmse001137,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,20977,bmse001137,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,20977,bmse001137,1
1,"3,7-Dimethylocta-1,6-dien-3-ol",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Linalool,L2602 Aldrich,20998,bmse001138,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,20998,bmse001138,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,20998,bmse001138,1
1,"13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Estriol,E1253 Sigma,21019,bmse001139,1
2,DMSO,,,,,,,solvent,100.0,,,%,,,,,21019,bmse001139,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21019,bmse001139,1
1,"2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,2-Hydroxyestrone,H3006 Sigma,21039,bmse001140,1
2,DMSO,,,,,,,solvent,100.0,,,%,,,,,21039,bmse001140,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21039,bmse001140,1
1,"2-methylnaphthalene-1,4-dione",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Menadione,M5625 Sigma,21060,bmse001141,1
2,DMSO,,,,,,,solvent,100.0,,,%,,,,,21060,bmse001141,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21060,bmse001141,1
1,2-amino-3-hydroxybutanoic acid,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,L-allo-Threonine,210269 Aldrich,21081,bmse001142,1
2,D2O,,,,,,,solvent,100.0,,,%,,,,,21081,bmse001142,1
3,DSS,,,,,,,reference,0.01,,,mg/mL,,,,,21081,bmse001142,1
4,sodium phosphate,,,,,,,buffer,50,,,mM,,,,,21081,bmse001142,1
5,sodium azide,,,,,,,cytocide,500,,,uM,,,,,21081,bmse001142,1
1,Rutin trihydrate,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Rutin trihydrate,78095 Fluka,21102,bmse001143,1
2,DMSO,,,,,,,solvent,100.0,,,%,,,,,21102,bmse001143,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21102,bmse001143,1
1,2-amino-3-(3H-imidazol-4-yl)propanoic acid,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,D-Histidine,H3751 Sigma,21123,bmse001144,1
2,D2O,,,,,,,solvent,100.0,,,%,,,,,21123,bmse001144,1
3,DSS,,,,,,,reference,0.01,,,mg/mL,,,,,21123,bmse001144,1
4,sodium phosphate,,,,,,,buffer,50,,,mM,,,,,21123,bmse001144,1
5,sodium azide,,,,,,,cytocide,500,,,uM,,,,,21123,bmse001144,1
1,"(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Gamma-Linolenic acid,L2378 Sigma,21144,bmse001145,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,21144,bmse001145,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21144,bmse001145,1
1,"(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,"cis-5,8,11,14,17-Eicosapentaenoic acid",E2011 Sigma,21165,bmse001146,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,21165,bmse001146,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21165,bmse001146,1
1,"2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,(+)-Catechin hydrate,C1251 Sigma,21186,bmse001147,1
2,Methanol-d4,,,,,,,solvent,100.0,,,%,,,,,21186,bmse001147,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21186,bmse001147,1
1,6-Methylhept-5-en-2-one,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,6-Methyl-5-hepten-2-one,W270733 Aldrich,21207,bmse001148,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,21207,bmse001148,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21207,bmse001148,1
1,"17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Mestranol,855871 Aldrich,21228,bmse001149,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,21228,bmse001149,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21228,bmse001149,1
1,"4-amino-1,2-oxazolidin-3-one",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,D-Cycloserine,C6880 Sigma,21249,bmse001150,1
2,D2O,,,,,,,solvent,100.0,,,%,,,,,21249,bmse001150,1
3,DSS,,,,,,,reference,0.01,,,mg/mL,,,,,21249,bmse001150,1
4,sodium phosphate,,,,,,,buffer,50,,,mM,,,,,21249,bmse001150,1
5,sodium azide,,,,,,,cytocide,500,,,uM,,,,,21249,bmse001150,1
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33607,bmse010453,3
1,Methyldisulfanylmethane,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Dimethyl disulfide,W353604 Aldrich,21268,bmse001151,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,21268,bmse001151,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21268,bmse001151,1
1,methylsulfanyldisulfanylmethane,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Dimethyl trisulfide,W327506 Aldrich,21286,bmse001152,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,21286,bmse001152,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21286,bmse001152,1
1,(~)-Eburnamonine,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,(~)-Eburnamonine,194727 Aldrich,21306,bmse001153,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,21306,bmse001153,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21306,bmse001153,1
1,2-methyl-5-propan-2-ylphenol,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Carvacrol,W224502 Aldrich,21327,bmse001154,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,21327,bmse001154,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21327,bmse001154,1
1,"3,7-Dimethyloct-6-en-1-ol",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Beta-Citronellol,C83201 Aldrich,21348,bmse001155,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,21348,bmse001155,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21348,bmse001155,1
1,"(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Curcumin,C7727 Sigma,21369,bmse001156,1
2,DMSO,,,,,,,solvent,100.0,,,%,,,,,21369,bmse001156,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21369,bmse001156,1
1,"4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Nordihydroguaiaretic acid,74540 Aldrich,21390,bmse001157,1
2,Acetone-d6,,,,,,,solvent,100.0,,,%,,,,,21390,bmse001157,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21390,bmse001157,1
1,2-amino-4-ethylsulfanylbutanoic acid,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,DL-Ethionine,E5139 Sigma,21411,bmse001158,1
2,D2O,,,,,,,solvent,100.0,,,%,,,,,21411,bmse001158,1
3,DSS,,,,,,,reference,0.01,,,mg/mL,,,,,21411,bmse001158,1
4,sodium phosphate,,,,,,,buffer,50,,,mM,,,,,21411,bmse001158,1
5,sodium azide,,,,,,,cytocide,500,,,uM,,,,,21411,bmse001158,1
1,7-Hydroxyflavone,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,7-Hydroxyflavone,H4530 Aldrich,21432,bmse001159,1
2,DMSO,,,,,,,solvent,100.0,,,%,,,,,21432,bmse001159,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21432,bmse001159,1
1,3-oxo-N-(2-oxooxolan-3-yl)dodecanamide,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,N-(3-Oxododecanoyl)-L-homoserine lactone,O9139 Sigma,21453,bmse001160,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,21453,bmse001160,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21453,bmse001160,1
1,"3-acetamido-5-(acetyl-methylamino)-2,4,6-triiodo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Metrizamide,M3383 Sigma,21474,bmse001161,1
2,D2O,,,,,,,solvent,100.0,,,%,,,,,21474,bmse001161,1
3,DSS,,,,,,,reference,0.01,,,mg/mL,,,,,21474,bmse001161,1
4,sodium phosphate,,,,,,,buffer,50,,,mM,,,,,21474,bmse001161,1
5,sodium azide,,,,,,,cytocide,500,,,uM,,,,,21474,bmse001161,1
1,AZULENE,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Azulene,A97203 Aldrich,21495,bmse001162,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,21495,bmse001162,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21495,bmse001162,1
1,"3-octadecoxypropane-1,2-diol",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Batyl alcohol,B402,21516,bmse001163,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,21516,bmse001163,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21516,bmse001163,1
1,"3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,6-Ketoestriol,K5375,21536,bmse001164,1
2,DMSO,,,,,,,solvent,100.0,,,%,,,,,21536,bmse001164,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21536,bmse001164,1
1,"10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,5-alpha-Cholestan-3-beta-ol,D6128 Sigma,21557,bmse001165,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,21557,bmse001165,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21557,bmse001165,1
1,5-Phenylpentanoic acid,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,5-Phenylvaleric acid,P37602,21576,bmse001166,1
2,D2O,,,,,,,solvent,100.0,,,%,,,,,21576,bmse001166,1
3,DSS,,,,,,,reference,0.01,,,mg/mL,,,,,21576,bmse001166,1
4,sodium phosphate,,,,,,,buffer,50,,,mM,,,,,21576,bmse001166,1
5,sodium azide,,,,,,,cytocide,500,,,uM,,,,,21576,bmse001166,1
1,"3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Kaempferol,K0133,21597,bmse001167,1
2,DMSO,,,,,,,solvent,100.0,,,%,,,,,21597,bmse001167,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21597,bmse001167,1
1,(2-hydroxy-3-tetradecanoyloxypropyl) 2-trimethylazaniumylethyl phosphate,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Avanti Polar Lipids,1-myristoyl-2-hydroxy-sn-glycero-3-phosphocholine,855575P,21618,bmse001168,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,21618,bmse001168,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21618,bmse001168,1
1,"3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,"3-ALPHA-HYDROXY-5-BETA-ANDROSTANE-11,17-DIONE",R183164,21638,bmse001169,1
2,Acetone-d6,,,,,,,solvent,100.0,,,%,,,,,21638,bmse001169,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21638,bmse001169,1
1,"17-acetyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,"3ALPHA,17ALPHA-DIHYDROXY-5BETA-PREGNANE-11,20-DIONE",S407828,21659,bmse001170,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,21659,bmse001170,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21659,bmse001170,1
1,"1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,"3-alpha,17-alpha-Dihydroxy-5-beta-pregnan-20-one",P7379,21680,bmse001171,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,21680,bmse001171,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21680,bmse001171,1
1,"13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,3-Deoxyestrone,D4758,21701,bmse001172,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,21701,bmse001172,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21701,bmse001172,1
1,"5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Biochanin A,D2016,21722,bmse001173,1
2,Acetone-d6,,,,,,,solvent,100.0,,,%,,,,,21722,bmse001173,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21722,bmse001173,1
1,Genistein,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Genistein,G6649,21743,bmse001174,1
2,DMSO,,,,,,,solvent,100.0,,,%,,,,,21743,bmse001174,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21743,bmse001174,1
1,Tuftsin acetate salt hydrate,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Tuftsin acetate salt hydrate,T5897,21764,bmse001175,1
2,D2O,,,,,,,solvent,100.0,,,%,,,,,21764,bmse001175,1
3,DSS,,,,,,,reference,0.01,,,mg/mL,,,,,21764,bmse001175,1
4,sodium phosphate,,,,,,,buffer,50,,,mM,,,,,21764,bmse001175,1
5,sodium azide,,,,,,,cytocide,500,,,uM,,,,,21764,bmse001175,1
1,"2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Quercetin,Q4951,21785,bmse001176,1
2,DMSO,,,,,,,solvent,100.0,,,%,,,,,21785,bmse001176,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21785,bmse001176,1
1,Protoporphyrin IX,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Protoporphyrin IX,P8293 Sigma,21806,bmse001177,1
2,DMSO,,,,,,,solvent,100.0,,,%,,,,,21806,bmse001177,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21806,bmse001177,1
1,"(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Arachidonic acid,A9673 Sigma,21827,bmse001178,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,21827,bmse001178,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21827,bmse001178,1
1,"3,4,5-trihydroxycyclohexene-1-carboxylic acid",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Shikimic acid,S5375 Sigma,21848,bmse001179,1
2,DMSO,,,,,,,solvent,100.0,,,%,,,,,21848,bmse001179,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21848,bmse001179,1
1,4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-4-ol hydrate,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Sabinene hydrate,96573 Sigma-Aldrich,21869,bmse001180,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,21869,bmse001180,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21869,bmse001180,1
1,3-Methylbutanal,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Isovaleraldehyde,146455 Aldrich,21890,bmse001181,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,21890,bmse001181,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21890,bmse001181,1
1,"1-(1H-indol-3-yl)-N,N-dimethylmethanamine",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Gramine,G10806 Aldrich,21911,bmse001182,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,21911,bmse001182,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21911,bmse001182,1
1,"6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Podocarpic acid,119792 Aldrich,21932,bmse001183,1
2,DMSO,,,,,,,solvent,100.0,,,%,,,,,21932,bmse001183,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21932,bmse001183,1
1,Chartreusin from Streptomyces chartreusis,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Chartreusin from Streptomyces chartreusis,C8448 Sigma,21953,bmse001184,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,21953,bmse001184,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21953,bmse001184,1
1,"4,7,7-trimethyl-8-oxabicyclo[2.2.2]octane",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Eucalyptol,C80601 Aldrich,21974,bmse001185,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,21974,bmse001185,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21974,bmse001185,1
1,"2-methyl-5-propan-2-ylcyclohexa-1,3-diene",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,alpha-Phellandrene,W285609 Aldrich,21995,bmse001186,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,21995,bmse001186,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,21995,bmse001186,1
1,"5-hydroxy-2-methylnaphthalene-1,4-dione",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Plumbagin,P7262 Sigma,22016,bmse001187,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,22016,bmse001187,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,22016,bmse001187,1
1,2-(4-hydroxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Fisher Scientific,"Honokiol, Tocris(tm)",R&D SYSTEMS 459010,22037,bmse001188,1
2,DMSO,,,,,,,solvent,100.0,,,%,,,,,22037,bmse001188,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,22037,bmse001188,1
1,2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Fisher Scientific,Menadione,50-101-0279,22058,bmse001189,1
2,DMSO,,,,,,,solvent,100.0,,,%,,,,,22058,bmse001189,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,22058,bmse001189,1
1,Ellagic acid,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Ellagic acid,E2250 Sigma,22079,bmse001190,1
2,DMSO,,,,,,,solvent,100.0,,,%,,,,,22079,bmse001190,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,22079,bmse001190,1
1,5-Methylfuran-2-carbaldehyde,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,5-Methylfurfural,137316 Aldrich,22100,bmse001191,1
2,Acetone-d6,,,,,,,solvent,100.0,,,%,,,,,22100,bmse001191,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,22100,bmse001191,1
1,"5-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOL",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Triclosan,PHR1338 Sigma-Aldrich,22121,bmse001192,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,22121,bmse001192,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,22121,bmse001192,1
1,Berberine chloride,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Berberine chloride,B3251 Sigma,22142,bmse001193,1
2,Methanol-d4,,,,,,,solvent,100.0,,,%,,,,,22142,bmse001193,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,22142,bmse001193,1
1,Methyl 4-hydroxybenzoate,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Methylparaben,PHR1012 Sigma-Aldrich,22163,bmse001194,1
2,Methanol-d4,,,,,,,solvent,100.0,,,%,,,,,22163,bmse001194,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,22163,bmse001194,1
1,2-prop-2-enylphenol,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,2-Allylphenol,A34805 Aldrich,22184,bmse001195,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,22184,bmse001195,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,22184,bmse001195,1
1,5-hydroxy-2-(hydroxymethyl)pyran-4-one,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Kojic acid,K3125 Sigma,22205,bmse001196,1
2,DMSO,,,,,,,solvent,100.0,,,%,,,,,22205,bmse001196,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,22205,bmse001196,1
1,(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Mycophenolic acid,M5255 Sigma,22226,bmse001197,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,22226,bmse001197,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,22226,bmse001197,1
1,Acenaphthene,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Acenaphthene,215376 Aldrich,22247,bmse001198,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,22247,bmse001198,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,22247,bmse001198,1
1,benzyl-dimethyl-tetradecylazanium chloride,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Benzalkonium chloride,12060 Sigma-Aldrich,22268,bmse001199,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,22268,bmse001199,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,22268,bmse001199,1
1,2-[2-[2-[2-(Bis(carboxymethyl)amino)ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,"Ethylene glycol-bis(2-aminoethylether)-N,N,N',N'-tetraacetic acid",03779 Fluka,22289,bmse001200,1
2,D2O,,,,,,,solvent,100.0,,,%,,,,,22289,bmse001200,1
3,DSS,,,,,,,reference,0.01,,,mg/mL,,,,,22289,bmse001200,1
4,sodium phosphate,,,,,,,buffer,50,,,mM,,,,,22289,bmse001200,1
5,sodium azide,,,,,,,cytocide,500,,,uM,,,,,22289,bmse001200,1
1,"1-hydroxyanthracene-9,10-dione",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,"1-Hydroxyanthra-9,10-quinone",CDS000522 Aldrich,22309,bmse001201,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,22309,bmse001201,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,22309,bmse001201,1
1,2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,L-Carvone,W224908 Aldrich,22330,bmse001202,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,22330,bmse001202,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,22330,bmse001202,1
1,"4-hydroxy-2,5-dimethylfuran-3-one",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,"4-Hydroxy-2,5-dimethyl-3(2H)-furanone",W317454 Aldrich,22351,bmse001203,1
2,Chloroform-d,,,,,,,solvent,100.0,,,%,,,,,22351,bmse001203,1
3,TMS,,,,,,,reference,0.05,,,%,,,,,22351,bmse001203,1
1,2-METHYL-BICYCLO(2.2.1)HEPT-5-ENE-2-CARBOXYLIC ACID,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,2-METHYL-BICYCLO(2.2.1)HEPT-5-ENE-2-CARBOXYLIC ACID,S283924,22374,bmse001204,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,22374,bmse001204,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,22374,bmse001204,1
1,D-Norvaline,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,D-Norvaline,851620 Aldrich,22398,bmse001205,1
2,D2O,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,22398,bmse001205,1
3,DSS,,1,assembly_1,1,entity_1,,reference,0.01,,,mg/mL,,,,,22398,bmse001205,1
4,sodium phosphate,,1,assembly_1,1,entity_1,,buffer,50,,,mM,,,,,22398,bmse001205,1
5,sodium azide,,1,assembly_1,1,entity_1,,cytocide,500,,,uM,,,,,22398,bmse001205,1
1,Haloperidol,natural abundance,1,assembly_1,1,entity_1,,solute,75,,,mM,,Sigma-Aldrich,Haloperidol,H1512 Sigma,22422,bmse001206,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,22422,bmse001206,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,22422,bmse001206,1
1,Isonicotinamide,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Isonicotinamide,I17451 Aldrich,22446,bmse001207,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,22446,bmse001207,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,22446,bmse001207,1
1,Myrcene,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Myrcene,64643 Sigma-Aldrich,22470,bmse001208,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,22470,bmse001208,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,22470,bmse001208,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33947,bmse010471,1
1,(-)-Isoproterenol hydrochloride,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,(-)-Isoproterenol hydrochloride,I6504 Sigma,22494,bmse001209,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,22494,bmse001209,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,22494,bmse001209,1
1,Loperamide hydrochloride,natural abundance,1,assembly_1,1,entity_1,,solute,50,,,mM,,Sigma-Aldrich,Loperamide hydrochloride,L4762 Sigma,22518,bmse001210,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,22518,bmse001210,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,22518,bmse001210,1
1,Dichloroisoproterenol hydrochloride,natural abundance,1,assembly_1,1,entity_1,,solute,50,,,mM,,Sigma-Aldrich,Dichloroisoproterenol hydrochloride,D2756 Sigma,22542,bmse001211,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,22542,bmse001211,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,22542,bmse001211,1
1,2-Nitrophenyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside,natural abundance,1,assembly_1,1,entity_1,,solute,50,,,mM,,Sigma-Aldrich,2-Nitrophenyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside,860468 Aldrich,22566,bmse001212,1
2,Methanol-d4,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,22566,bmse001212,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,22566,bmse001212,1
1,Pleurotine,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Pleurotine,NSC401005,22590,bmse001213,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,22590,bmse001213,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,22590,bmse001213,1
1,beta-Yohimbine,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,beta-Yohimbine,NSC407306,22614,bmse001214,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,22614,bmse001214,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,22614,bmse001214,1
1,Sequiterpene lactone 326,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Sequiterpene lactone 326,NSC361902,22638,bmse001215,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,65.0,,,%,,,,,22638,bmse001215,1
3,Methanol-d4,,1,assembly_1,1,entity_1,,solvent,35.0,,,%,,,,,22638,bmse001215,1
4,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,22638,bmse001215,1
1,Coumestrol,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Coumestrol,NSC22842,22662,bmse001216,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,65.0,,,%,,,,,22662,bmse001216,1
3,Methanol-d4,,1,assembly_1,1,entity_1,,solvent,35.0,,,%,,,,,22662,bmse001216,1
4,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,22662,bmse001216,1
1,Bactobolin,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Bactobolin,NSC325014,22686,bmse001217,1
2,D2O,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,22686,bmse001217,1
3,DSS,,1,assembly_1,1,entity_1,,reference,0.01,,,mg/mL,,,,,22686,bmse001217,1
4,sodium phosphate,,1,assembly_1,1,entity_1,,buffer,50,,,mM,,,,,22686,bmse001217,1
5,sodium azide,,1,assembly_1,1,entity_1,,cytocide,500,,,uM,,,,,22686,bmse001217,1
1,LONCHOCARPIC ACID,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,LONCHOCARPIC ACID,NSC307981,22710,bmse001218,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,22710,bmse001218,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,22710,bmse001218,1
1,Pyrethrosin,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Pyrethrosin,NSC22070,22734,bmse001219,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,22734,bmse001219,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,22734,bmse001219,1
1,Pubescine,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Pubescine,NSC15624,22758,bmse001220,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,22758,bmse001220,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,22758,bmse001220,1
1,(-)-Ambroxide,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,(-)-Ambroxide,W347108 Aldrich,22782,bmse001221,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,22782,bmse001221,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,22782,bmse001221,1
1,LDCast,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,LDCast,NSC614552,22806,bmse001222,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,22806,bmse001222,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,22806,bmse001222,1
1,Guaiacol glyceryl ether carbamate,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Guaiacol glyceryl ether carbamate,G7012 Sigma-Aldrich,22830,bmse001223,1
2,Methanol-d4,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,22830,bmse001223,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,22830,bmse001223,1
1,Ginkgotoxin,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,Sigma-Aldrich,Ginkgotoxin,89960 Sigma-Aldrich,22854,bmse001224,1
2,Methanol-d4,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,22854,bmse001224,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,22854,bmse001224,1
1,Arecoline hydrobromide,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Arecoline hydrobromide,31593 Sigma-Aldrich,22877,bmse001225,1
2,D2O,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,22877,bmse001225,1
3,DSS,,1,assembly_1,1,entity_1,,reference,0.01,,,mg/mL,,,,,22877,bmse001225,1
4,sodium phosphate,,1,assembly_1,1,entity_1,,buffer,50,,,mM,,,,,22877,bmse001225,1
5,sodium azide,,1,assembly_1,1,entity_1,,cytocide,500,,,uM,,,,,22877,bmse001225,1
1,Isoborneol,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Isoborneol,W215805 Aldrich,22901,bmse001226,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,22901,bmse001226,1
1,DL-Kavain,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,DL-Kavain,59780 Sigma-Aldrich,22925,bmse001227,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,22925,bmse001227,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,22925,bmse001227,1
1,Zeatin,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,Sigma-Aldrich,Zeatin,Z0164 Sigma,22949,bmse001228,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,22949,bmse001228,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,22949,bmse001228,1
1,Tropinone,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Tropinone,T89605 Aldrich,22973,bmse001229,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,22973,bmse001229,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,22973,bmse001229,1
1,Camphor,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Camphor,148075 Aldrich,22997,bmse001230,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,22997,bmse001230,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,22997,bmse001230,1
1,Formononetin,natural abundance,1,assembly_1,1,entity_1,,solute,75,,,mM,,Sigma-Aldrich,Formononetin,94334 Sigma-Aldrich,23021,bmse001231,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23021,bmse001231,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23021,bmse001231,1
1,Methoxsalen,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Methoxsalen,NSC45923,23045,bmse001232,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23045,bmse001232,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23045,bmse001232,1
1,(-)-alpha-Santonin,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,(-)-alpha-Santonin,S1250 Sigma,23069,bmse001233,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23069,bmse001233,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23069,bmse001233,1
1,Canadine,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,AvaChem Scientific,Canadine,2354,23093,bmse001234,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23093,bmse001234,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23093,bmse001234,1
1,Piperine,natural abundance,1,assembly_1,1,entity_1,,solute,75,,,mM,,Sigma-Aldrich,Piperine,P49007 Aldrich,23117,bmse001235,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23117,bmse001235,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23117,bmse001235,1
1,4-Hydroxytamoxifen,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,Sigma-Aldrich,4-Hydroxytamoxifen,T176 Sigma-Aldrich,23141,bmse001236,1
2,Methanol-d4,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23141,bmse001236,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23141,bmse001236,1
1,Nalidixic acid sodium salt,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Nalidixic acid sodium salt,N4382 Sigma,23165,bmse001237,1
2,D2O,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23165,bmse001237,1
3,DSS,,1,assembly_1,1,entity_1,,reference,0.01,,,mg/mL,,,,,23165,bmse001237,1
4,sodium phosphate,,1,assembly_1,1,entity_1,,buffer,50,,,mM,,,,,23165,bmse001237,1
5,sodium azide,,1,assembly_1,1,entity_1,,cytocide,500,,,uM,,,,,23165,bmse001237,1
1,(+)-Abscisic acid,natural abundance,1,assembly_1,1,entity_1,,solute,75,,,mM,,Sigma-Aldrich,(+)-Abscisic acid,90769 Sigma-Aldrich,23189,bmse001238,1
2,Methanol-d4,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23189,bmse001238,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23189,bmse001238,1
1,Hordenine,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Hordenine,04476 Sigma,23213,bmse001239,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23213,bmse001239,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23213,bmse001239,1
1,Papaverine hydrochloride,natural abundance,1,assembly_1,1,entity_1,,solute,25,,,mM,,Sigma-Aldrich,Papaverine hydrochloride,P3510 Sigma,23237,bmse001240,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23237,bmse001240,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23237,bmse001240,1
1,Capsaicin,natural abundance,1,assembly_1,1,entity_1,,solute,50,,,mM,,Sigma-Aldrich,Capsaicin,12084 Sigma-Aldrich,23261,bmse001241,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23261,bmse001241,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23261,bmse001241,1
1,Probucol,natural abundance,1,assembly_1,1,entity_1,,solute,50,,,mM,,Sigma-Aldrich,Probucol,P9672 Sigma-Aldrich,23285,bmse001242,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23285,bmse001242,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23285,bmse001242,1
1,Rotenone,natural abundance,1,assembly_1,1,entity_1,,solute,50,,,mM,,Sigma-Aldrich,Rotenone,45656 Sigma-Aldrich,23309,bmse001243,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23309,bmse001243,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23309,bmse001243,1
1,Riluzole,natural abundance,1,assembly_1,1,entity_1,,solute,50,,,mM,,Sigma-Aldrich,Riluzole,R116 Sigma,23333,bmse001244,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23333,bmse001244,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23333,bmse001244,1
1,Chelidonic acid,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Chelidonic acid,49526 Sigma-Aldrich,23357,bmse001245,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23357,bmse001245,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23357,bmse001245,1
1,Cis-Jasmone,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Cis-Jasmone,W319600 Aldrich,23381,bmse001246,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23381,bmse001246,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23381,bmse001246,1
1,Diosgenin,natural abundance,1,assembly_1,1,entity_1,,solute,50,,,mM,,Sigma-Aldrich,Diosgenin,D1634 Sigma,23405,bmse001247,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23405,bmse001247,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23405,bmse001247,1
1,Boldine,natural abundance,1,assembly_1,1,entity_1,,solute,75,,,mM,,Sigma-Aldrich,Boldine,B3916 Sigma-Aldrich,23429,bmse001248,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23429,bmse001248,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23429,bmse001248,1
1,Artemisinin,natural abundance,1,assembly_1,1,entity_1,,solute,75,,,mM,,Sigma-Aldrich,Artemisinin,361593 Sigma,23453,bmse001249,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23453,bmse001249,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23453,bmse001249,1
1,Isocorydine,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Isocorydine,NSC32979,23477,bmse001250,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23477,bmse001250,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23477,bmse001250,1
1,Noscapine hydrochloride hydrate,natural abundance,1,assembly_1,1,entity_1,,solute,50,,,mM,,Sigma-Aldrich,Noscapine hydrochloride hydrate,N9007 Sigma-Aldrich,23501,bmse001251,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23501,bmse001251,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23501,bmse001251,1
1,beta-Caryophyllene,natural abundance,1,assembly_1,1,entity_1,,solute,50,,,mM,,Sigma-Aldrich,beta-Caryophyllene,W225207 Aldrich,23525,bmse001252,1
2,Methanol-d4,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23525,bmse001252,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23525,bmse001252,1
1,Guaiazulene,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Guaiazulene,G11004 Aldrich,23549,bmse001253,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23549,bmse001253,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23549,bmse001253,1
1,trans-Nerolidol,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,trans-Nerolidol,18143 Sigma-Aldrich,23573,bmse001254,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23573,bmse001254,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23573,bmse001254,1
1,(-)-Epicatechin,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,(-)-Epicatechin,855235 Aldrich,23597,bmse001255,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23597,bmse001255,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23597,bmse001255,1
1,(R)-(+)-Pulegone,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,(R)-(+)-Pulegone,W296309 Aldrich,23621,bmse001256,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23621,bmse001256,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23621,bmse001256,1
1,Diosmetin,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,Cayman Chemical,Diosmetin,18649,23645,bmse001257,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23645,bmse001257,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23645,bmse001257,1
1,Aloin,natural abundance,1,assembly_1,1,entity_1,,solute,50,,,mM,,Sigma-Aldrich,Aloin,B6906 Sigma,23669,bmse001258,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23669,bmse001258,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23669,bmse001258,1
1,Chrysophanol,natural abundance,1,assembly_1,1,entity_1,,solute,50,,,mM,,Sigma-Aldrich,Chrysophanol,01542 Sigma-Aldrich,23693,bmse001259,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23693,bmse001259,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23693,bmse001259,1
1,2-(Hydroxymethyl)anthraquinone,natural abundance,1,assembly_1,1,entity_1,,solute,75,,,mM,,Sigma-Aldrich,2-(Hydroxymethyl)anthraquinone,226521 Aldrich,23717,bmse001260,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23717,bmse001260,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23717,bmse001260,1
1,Chicoric Acid,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,Sigma-Aldrich,Chicoric Acid,C7243 Sigma,23741,bmse001261,1
2,Methanol-d4,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23741,bmse001261,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23741,bmse001261,1
1,4-Allylanisole,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,4-Allylanisole,W241105 Aldrich,23765,bmse001262,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23765,bmse001262,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23765,bmse001262,1
1,"4-Allyl-1,2-dimethoxybenzene",natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,"4-Allyl-1,2-dimethoxybenzene",284424 Aldrich,23789,bmse001263,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23789,bmse001263,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23789,bmse001263,1
1,Myristicin,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,Sigma-Aldrich,Myristicin,09237 Sigma-Aldrich,23813,bmse001264,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23813,bmse001264,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23813,bmse001264,1
1,Safrole,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Safrole,S9652 Sigma,23837,bmse001265,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23837,bmse001265,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23837,bmse001265,1
1,rottlerin,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,TOCRIS BIOSCIENCE,rottlerin,1610,23861,bmse001266,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23861,bmse001266,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23861,bmse001266,1
1,Sesamol,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Sesamol,S3003 Aldrich,23885,bmse001267,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23885,bmse001267,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23885,bmse001267,1
1,3-Carene,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,3-Carene,W382108 Aldrich,23909,bmse001268,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23909,bmse001268,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23909,bmse001268,1
1,beta-Ionone,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,beta-Ionone,W259500 Aldrich,23933,bmse001269,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23933,bmse001269,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23933,bmse001269,1
1,Vinpocetine,natural abundance,1,assembly_1,1,entity_1,,solute,50,,,mM,,Sigma-Aldrich,Vinpocetine,V6383 Sigma,23957,bmse001270,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23957,bmse001270,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,23957,bmse001270,1
1,Proglumide sodium salt,natural abundance,1,assembly_1,1,entity_1,,solute,50,,,mM,,Sigma-Aldrich,Proglumide sodium salt,M006 Sigma,23981,bmse001271,1
2,D2O,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,23981,bmse001271,1
3,DSS,,1,assembly_1,1,entity_1,,reference,0.01,,,mg/mL,,,,,23981,bmse001271,1
4,sodium azide,,1,assembly_1,1,entity_1,,cytocide,500,,,uM,,,,,23981,bmse001271,1
5,sodium phosphate,,1,assembly_1,1,entity_1,,buffer,50,,,mM,,,,,23981,bmse001271,1
1,Myricetin,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,Sigma-Aldrich,Myricetin,M6760 Sigma,24005,bmse001272,1
2,Methanol-d4,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24005,bmse001272,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24005,bmse001272,1
1,Simvastatin,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,Sigma-Aldrich,Simvastatin,S6196 Sigma,24029,bmse001273,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24029,bmse001273,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24029,bmse001273,1
1,Isophorone,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,Isophorone,W355305 Aldrich,24053,bmse001274,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24053,bmse001274,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24053,bmse001274,1
1,Vitamin K1,natural abundance,1,assembly_1,1,entity_1,,solute,50,,,mM,,Sigma-Aldrich,Vitamin K1,95271 Sigma,24077,bmse001275,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24077,bmse001275,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24077,bmse001275,1
1,Luteolin,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,TOCRIS,Luteolin,2874,24101,bmse001276,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24101,bmse001276,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24101,bmse001276,1
1,Sparstolonin B,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,Sigma-Aldrich,Sparstolonin B,SML1767 Sigma,24125,bmse001277,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24125,bmse001277,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24125,bmse001277,1
1,Bicuculline,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Bicuculline,NSC32192,24149,bmse001278,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24149,bmse001278,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24149,bmse001278,1
1,Aspergillic acid,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Aspergillic acid,NSC22939,24173,bmse001279,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24173,bmse001279,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24173,bmse001279,1
1,Aleuritic acid,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Aleuritic acid,NSC7668,24197,bmse001280,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,65.0,,,%,,,,,24197,bmse001280,1
3,Methanol-d4,,1,assembly_1,1,entity_1,,solvent,35.0,,,%,,,,,24197,bmse001280,1
4,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24197,bmse001280,1
1,Noscapine hydrochloride,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Noscapine hydrochloride,NSC5366,24221,bmse001281,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24221,bmse001281,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24221,bmse001281,1
1,Daphnetin diacetate,natural abundance,1,,1,,,solute,5,,,mg,,NCI,Daphnetin diacetate,NSC301683,24245,bmse001282,1
2,DMSO,,1,,1,,,solvent,100.0,,,%,,,,,24245,bmse001282,1
3,TMS,,1,,1,,,reference,0.05,,,%,,,,,24245,bmse001282,1
1,Picrotin,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Picrotin,NSC129536,24269,bmse001283,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24269,bmse001283,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24269,bmse001283,1
1,Pomiferin,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Pomiferin,NSC5113,24293,bmse001284,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,65.0,,,%,,,,,24293,bmse001284,1
3,Methanol-d4,,1,assembly_1,1,entity_1,,solvent,35.0,,,%,,,,,24293,bmse001284,1
4,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24293,bmse001284,1
1,Radicinin,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Radicinin,NSC118343,24317,bmse001285,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24317,bmse001285,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24317,bmse001285,1
1,Hispanolone,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Hispanolone,NSC332876,24341,bmse001286,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24341,bmse001286,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24341,bmse001286,1
1,Dehydroabietic acid,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Dehydroabietic acid,NSC2952,24365,bmse001287,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24365,bmse001287,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24365,bmse001287,1
1,Quadrone,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Quadrone,NSC284437,24389,bmse001288,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24389,bmse001288,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24389,bmse001288,1
1,Gelcohol,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Gelcohol,NSC9665,24413,bmse001289,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24413,bmse001289,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24413,bmse001289,1
1,Medicarpin,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Medicarpin,NSC350085,24437,bmse001290,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24437,bmse001290,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24437,bmse001290,1
1,Fastigillin B,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Fastigillin B,NSC176503,24461,bmse001291,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24461,bmse001291,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24461,bmse001291,1
1,Confertifoline,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Confertifoline,NSC375294,24485,bmse001292,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24485,bmse001292,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24485,bmse001292,1
1,Pentoxifylline,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Pentoxifylline,NSC637086,24509,bmse001293,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24509,bmse001293,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24509,bmse001293,1
1,Parthenolide,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Parthenolide,NSC157035,24533,bmse001294,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24533,bmse001294,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24533,bmse001294,1
1,3-(4-Hydroxyphenyl)propionic acid,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Sigma-Aldrich,3-(4-Hydroxyphenyl)propionic acid,H52406 Aldrich,24557,bmse001295,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24557,bmse001295,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24557,bmse001295,1
1,Betulin,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,AvaChem,Betulin,3092,24581,bmse001296,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24581,bmse001296,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24581,bmse001296,1
1,Emodin,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,AvaChem,Emodin,1065,24605,bmse001297,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24605,bmse001297,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24605,bmse001297,1
1,Daidzein,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,AvaChem,Daidzein,1731,24629,bmse001298,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24629,bmse001298,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24629,bmse001298,1
1,Parthenin,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Parthenin,NSC85239,24653,bmse001299,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24653,bmse001299,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24653,bmse001299,1
1,Dihydroisorescinnamine,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Dihydroisorescinnamine,NSC29854,24677,bmse001300,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24677,bmse001300,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24677,bmse001300,1
1,"Norlobaric acid, decarboxy-",natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,"Norlobaric acid, decarboxy-",NSC31867,24701,bmse001301,1
2,Methanol-d4,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24701,bmse001301,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24701,bmse001301,1
1,Taxifolin,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Taxifolin,NSC36398,24725,bmse001302,1
2,Methanol-d4,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24725,bmse001302,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24725,bmse001302,1
1,Pseudoyohimbine,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Pseudoyohimbine,NSC72116,24749,bmse001303,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24749,bmse001303,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24749,bmse001303,1
1,Beta-Lapachone,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Beta-Lapachone,NSC26326,24773,bmse001304,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24773,bmse001304,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24773,bmse001304,1
1,Himbacine,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Himbacine,NSC23969,24797,bmse001305,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24797,bmse001305,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24797,bmse001305,1
1,Atorvastatin,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,Cayman Chemical,Atorvastatin,10493,24821,bmse001306,1
2,Methanol-d4,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24821,bmse001306,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24821,bmse001306,1
1,Cordycepin,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,AvaChem,Cordycepin,1926,24845,bmse001307,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24845,bmse001307,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24845,bmse001307,1
1,Neohesperidin,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Neohesperidin,NSC31048,24869,bmse001308,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24869,bmse001308,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24869,bmse001308,1
1,Madecassic acid,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,Cayman Chemical,Madecassic acid,11854,24893,bmse001309,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24893,bmse001309,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24893,bmse001309,1
1,Stictic acid,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Stictic acid,NSC87511,24917,bmse001310,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24917,bmse001310,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24917,bmse001310,1
1,Ascochitine,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Ascochitine,NSC114344,24941,bmse001311,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24941,bmse001311,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24941,bmse001311,1
1,Patchouli alcohol,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,Avachem,Patchouli alcohol,1037,24965,bmse001312,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24965,bmse001312,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24965,bmse001312,1
1,Magnolin,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,AvaChem,Magnolin,2323,24989,bmse001313,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,24989,bmse001313,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,24989,bmse001313,1
1,Genipin,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,Avachem,Genipin,2339,25013,bmse001314,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25013,bmse001314,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25013,bmse001314,1
1,Bakuchiol,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,AvaChem,Bakuchiol,3593,25037,bmse001315,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25037,bmse001315,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25037,bmse001315,1
1,Cardamonin,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,AvaChem,Cardamonin,1287,25061,bmse001316,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25061,bmse001316,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25061,bmse001316,1
1,Panaxatriol,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,AvaChem,Panaxatriol,1870,25085,bmse001317,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25085,bmse001317,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25085,bmse001317,1
1,Silibinin,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,AvaChem,Silibinin,3619,25109,bmse001318,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25109,bmse001318,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25109,bmse001318,1
1,(-)-dehydrocostuslactone,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,AvaChem Scientific,(-)-dehydrocostuslactone,1220,25133,bmse001319,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25133,bmse001319,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25133,bmse001319,1
1,Galangin,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,AvaChem,Galangin,1784,25157,bmse001320,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25157,bmse001320,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25157,bmse001320,1
1,Pterostilbene,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,Avachem,Pterostilbene,3543,25181,bmse001321,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25181,bmse001321,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25181,bmse001321,1
1,Purpurin,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,AvaChem,Purpurin,3626,25205,bmse001322,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,65.0,,,%,,,,,25205,bmse001322,1
3,Methanol-d4,,1,assembly_1,1,entity_1,,solvent,35.0,,,%,,,,,25205,bmse001322,1
4,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25205,bmse001322,1
1,Paeonol,natural abundance,1,assembly_1,1,entity_1,,solute,100,,,mM,,Avachem,Paeonol,1074,25229,bmse001323,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25229,bmse001323,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25229,bmse001323,1
1,Camptothecin,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,AvaChem,Camptothecin,1021,25253,bmse001324,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25253,bmse001324,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25253,bmse001324,1
1,Maslinic acid,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,Avachem,Maslinic acid,3159,25277,bmse001325,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25277,bmse001325,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25277,bmse001325,1
1,2'-Fucosyllactose,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,CarbSynth,2'-Fucosyllactose,OFO67391501,25301,bmse001326,1
2,D2O,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25301,bmse001326,1
3,DSS,,1,assembly_1,1,entity_1,,reference,0.01,,,mg/mL,,,,,25301,bmse001326,1
4,sodium phosphate,,1,assembly_1,1,entity_1,,buffer,50,,,mM,,,,,25301,bmse001326,1
5,sodium azide,,1,assembly_1,1,entity_1,,cytocide,500,,,uM,,,,,25301,bmse001326,1
1,2'-Fucosyllactose,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,CarbSynth,2'-Fucosyllactose,OFO67391501,25302,bmse001326,2
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25302,bmse001326,2
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25302,bmse001326,2
1,Lacto-N-tetraose,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,Carbosynth,Lacto-N-tetraose,OL162665,25334,bmse001327,1
2,D2O,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25334,bmse001327,1
3,DSS,,1,assembly_1,1,entity_1,,reference,0.01,,,mg/mL,,,,,25334,bmse001327,1
4,sodium phosphate,,1,assembly_1,1,entity_1,,buffer,50,,,mM,,,,,25334,bmse001327,1
5,sodium azide,,1,assembly_1,1,entity_1,,cytocide,500,,,uM,,,,,25334,bmse001327,1
1,Lacto-N-tetraose,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,Carbosynth,Lacto-N-tetraose,OL162665,25335,bmse001327,2
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25335,bmse001327,2
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25335,bmse001327,2
1,Lacto-N-fucopentaitolI,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,Carbosynth,Lacto-N-fucopentaitolI,OL05676,25367,bmse001328,1
2,D2O,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25367,bmse001328,1
3,DSS,,1,assembly_1,1,entity_1,,reference,0.01,,,mg/mL,,,,,25367,bmse001328,1
4,sodium phosphate,,1,assembly_1,1,entity_1,,buffer,50,,,mM,,,,,25367,bmse001328,1
5,sodium azide,,1,assembly_1,1,entity_1,,cytocide,500,,,uM,,,,,25367,bmse001328,1
1,Lacto-N-fucopentaitolI,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,Carbosynth,Lacto-N-fucopentaitolI,OL05676,25368,bmse001328,2
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25368,bmse001328,2
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25368,bmse001328,2
1,3'-Sialyllactose Sodium Salt,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,Carbosynth,3'-Sialyllactose Sodium Salt,OS04397,25400,bmse001329,1
2,D2O,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25400,bmse001329,1
3,DSS,,1,assembly_1,1,entity_1,,reference,0.01,,,mg/mL,,,,,25400,bmse001329,1
4,sodium phosphate,,1,assembly_1,1,entity_1,,buffer,50,,,mM,,,,,25400,bmse001329,1
5,sodium azide,,1,assembly_1,1,entity_1,,cytocide,500,,,uM,,,,,25400,bmse001329,1
1,3'-Sialyllactose Sodium Salt,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,Carbosynth,3'-Sialyllactose Sodium Salt,OS04397,25401,bmse001329,2
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25401,bmse001329,2
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25401,bmse001329,2
1,3-Fucosyllactose,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,CarboSynth,3-Fucosyllactose,OF056731501,25433,bmse001330,1
2,D2O,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25433,bmse001330,1
3,DSS,,1,assembly_1,1,entity_1,,reference,0.01,,,mg/mL,,,,,25433,bmse001330,1
4,sodium phosphate,,1,assembly_1,1,entity_1,,buffer,50,,,mM,,,,,25433,bmse001330,1
5,sodium azide,,1,assembly_1,1,entity_1,,cytocide,500,,,uM,,,,,25433,bmse001330,1
1,3-Fucosyllactose,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,CarboSynth,3-Fucosyllactose,OF056731501,25434,bmse001330,2
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25434,bmse001330,2
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25434,bmse001330,2
1,6'-Sialyllactose sodium salt,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,CarboSynth,6'-Sialyllactose sodium salt,OS04398,25466,bmse001331,1
2,D2O,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25466,bmse001331,1
3,DSS,,1,assembly_1,1,entity_1,,reference,0.01,,,mg/mL,,,,,25466,bmse001331,1
4,sodium phosphate,,1,assembly_1,1,entity_1,,buffer,50,,,mM,,,,,25466,bmse001331,1
5,sodium azide,,1,assembly_1,1,entity_1,,cytocide,500,,,uM,,,,,25466,bmse001331,1
1,6'-Sialyllactose sodium salt,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,CarboSynth,6'-Sialyllactose sodium salt,OS04398,25467,bmse001331,2
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25467,bmse001331,2
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25467,bmse001331,2
1,LNnT,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,Carbosynth,LNnT,OL05765,25499,bmse001332,1
2,D2O,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25499,bmse001332,1
3,DSS,,1,assembly_1,1,entity_1,,reference,0.01,,,mg/mL,,,,,25499,bmse001332,1
4,sodium phosphate,,1,assembly_1,1,entity_1,,buffer,50,,,mM,,,,,25499,bmse001332,1
5,sodium azide,,1,assembly_1,1,entity_1,,cytocide,500,,,uM,,,,,25499,bmse001332,1
1,LNnT,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,Carbosynth,LNnT,OL05765,25500,bmse001332,2
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25500,bmse001332,2
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25500,bmse001332,2
1,Tanshinone IIA,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,Avachem,Tanshinone IIA,1071,25532,bmse001333,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25532,bmse001333,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25532,bmse001333,1
1,Schisandrin,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,Avachem,Schisandrin,1273,25556,bmse001334,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25556,bmse001334,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25556,bmse001334,1
1,Lovastatin,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,Avachem,Lovastatin,1646,25580,bmse001335,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25580,bmse001335,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25580,bmse001335,1
1,Tangeretin,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,Avachem,Tangeretin,1150,25604,bmse001336,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25604,bmse001336,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25604,bmse001336,1
1,Estradiene dione-3-keta,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,Avachem,Estradiene dione-3-keta,2604,25628,bmse001337,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25628,bmse001337,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25628,bmse001337,1
1,4-Ipomeanol,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,4-Ipomeanol,NSC349438,25652,bmse001338,1
2,Chloroform-d,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25652,bmse001338,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25652,bmse001338,1
1,Streptonigrin,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Streptonigrin,NSC45383,25676,bmse001339,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25676,bmse001339,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25676,bmse001339,1
1,Ellipticine,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Ellipticine,NSC71795,25700,bmse001340,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25700,bmse001340,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25700,bmse001340,1
1,Colchicine,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Colchicine,NSC757,25724,bmse001341,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25724,bmse001341,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25724,bmse001341,1
1,Daunorubicin,natural abundance,1,assembly_1,1,entity_1,,solute,5,,,mg,,NCI,Daunorubicin,NSC82151,25748,bmse001342,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25748,bmse001342,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25748,bmse001342,1
1,Voglibose,natural abundance,1,assembly_1,1,entity_1,,solute,10,,,mg,,Avachem,Voglibose,2249,25772,bmse001343,1
2,DMSO,,1,assembly_1,1,entity_1,,solvent,100.0,,,%,,,,,25772,bmse001343,1
3,TMS,,1,assembly_1,1,entity_1,,reference,0.05,,,%,,,,,25772,bmse001343,1
1,1-(4-Hydroxyphenyl)ethanol,natural abundance,,,1,1-(4-Hydroxyphenyl)ethanol,,Solute,68,,,mg/ml,,John Ralph,1-(4-Hydroxyphenyl)ethanol,n/a,25793,bmse010001,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,25793,bmse010001,1
1,1-(4-Hydroxyphenyl)ethanol,natural abundance,,,1,1-(4-Hydroxyphenyl)ethanol,,Solute,68,,,mg/ml,,John Ralph,1-(4-Hydroxyphenyl)ethanol,n/a,25794,bmse010001,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,25794,bmse010001,2
1,1-(4-Hydroxyphenyl)ethanol,natural abundance,,,1,1-(4-Hydroxyphenyl)ethanol,,Solute,68,,,mg/ml,,John Ralph,1-(4-Hydroxyphenyl)ethanol,n/a,25795,bmse010001,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,25795,bmse010001,3
1,Apocynol,natural abundance,,,1,Apocynol,,Solute,Saturated,,,mg/ml,,John Ralph,Apocynol,n/a,25813,bmse010002,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,25813,bmse010002,1
1,Apocynol,natural abundance,,,1,Apocynol,,Solute,Saturated,,,mg/ml,,John Ralph,Apocynol,n/a,25814,bmse010002,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,25814,bmse010002,2
1,Apocynol,natural abundance,,,1,Apocynol,,Solute,Saturated,,,mg/ml,,John Ralph,Apocynol,n/a,25815,bmse010002,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,25815,bmse010002,3
1,"1-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol",natural abundance,,,1,"1-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol",,Solute,Saturated,,,mg/ml,,John Ralph,"1-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol",n/a,25833,bmse010003,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,25833,bmse010003,1
1,"1-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol",natural abundance,,,1,"1-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol",,Solute,Saturated,,,mg/ml,,John Ralph,"1-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol",n/a,25834,bmse010003,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,25834,bmse010003,2
1,"1-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol",natural abundance,,,1,"1-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol",,Solute,Saturated,,,mg/ml,,John Ralph,"1-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol",n/a,25835,bmse010003,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,25835,bmse010003,3
1,"1-(3,4-Dimethoxyphenyl)ethanol",natural abundance,,,1,entity_1,,Solute,Saturated,,,mg/ml,,John Ralph,"1-(3,4-Dimethoxyphenyl)ethanol",n/a,25853,bmse010004,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,25853,bmse010004,1
1,"1-(3,4-Dimethoxyphenyl)ethanol",natural abundance,,,1,entity_1,,Solute,Saturated,,,mg/ml,,John Ralph,"1-(3,4-Dimethoxyphenyl)ethanol",n/a,25854,bmse010004,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,25854,bmse010004,2
1,"1-(3,4-Dimethoxyphenyl)ethanol",natural abundance,,,1,entity_1,,Solute,Saturated,,,mg/ml,,John Ralph,"1-(3,4-Dimethoxyphenyl)ethanol",n/a,25855,bmse010004,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,25855,bmse010004,3
1,p-Hydroxybenzaldehyde,natural abundance,,,1,p-Hydroxybenzaldehyde,,Solute,Saturated,,,1,,John Ralph Lab,p-Hydroxybenzaldehyde,n/a,25873,bmse010005,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,25873,bmse010005,1
1,p-Hydroxybenzaldehyde,natural abundance,,,1,p-Hydroxybenzaldehyde,,Solute,Saturated,,,1,,John Ralph Lab,p-Hydroxybenzaldehyde,n/a,25874,bmse010005,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,25874,bmse010005,2
1,p-Hydroxybenzaldehyde,natural abundance,,,1,p-Hydroxybenzaldehyde,,Solute,Saturated,,,1,,John Ralph Lab,p-Hydroxybenzaldehyde,n/a,25875,bmse010005,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,25875,bmse010005,3
1,Vanillin,natural abundance,,,1,Vanillin,,Solute,132,,,mg/ml,,John Ralph,Vanillin,n/a,25893,bmse010006,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,25893,bmse010006,1
1,Vanillin,natural abundance,,,1,Vanillin,,Solute,132,,,mg/ml,,John Ralph,Vanillin,n/a,25894,bmse010006,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,25894,bmse010006,2
1,Vanillin,natural abundance,,,1,Vanillin,,Solute,132,,,mg/ml,,John Ralph,Vanillin,n/a,25895,bmse010006,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,25895,bmse010006,3
1,Syringyl alcohol,natural abundance,,,1,Syringyl-alcohol,,Solute,40,,,mg/ml,,John Ralph,Syringyl alcohol,n/a,25913,bmse010007,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,25913,bmse010007,1
1,Syringyl alcohol,natural abundance,,,1,Syringyl-alcohol,,Solute,40,,,mg/ml,,John Ralph,Syringyl alcohol,n/a,25914,bmse010007,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,25914,bmse010007,2
1,Syringyl alcohol,natural abundance,,,1,Syringyl-alcohol,,Solute,40,,,mg/ml,,John Ralph,Syringyl alcohol,n/a,25915,bmse010007,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,25915,bmse010007,3
1,Methyl 4-acetoxybenzoate,natural abundance,,,1,Methyl-4-acetoxybenzoate,,Solute,106,,,mg/ml,,Larry L. Landucci,Methyl 4-acetoxybenzoate,n/a,25933,bmse010008,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,25933,bmse010008,1
1,Methyl 4-acetoxybenzoate,natural abundance,,,1,Methyl-4-acetoxybenzoate,,Solute,106,,,mg/ml,,Larry L. Landucci,Methyl 4-acetoxybenzoate,n/a,25934,bmse010008,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,25934,bmse010008,2
1,Methyl 4-acetoxybenzoate,natural abundance,,,1,Methyl-4-acetoxybenzoate,,Solute,106,,,mg/ml,,Larry L. Landucci,Methyl 4-acetoxybenzoate,n/a,25935,bmse010008,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,25935,bmse010008,3
1,Methyl 4-hydroxybenzoate,natural abundance,,,1,Methyl-4-hydroxybenzoate,,Solute,124,,,mg/ml,,Aldrich,Methyl 4-hydroxybenzoate,n/a,25953,bmse010009,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,25953,bmse010009,1
1,Methyl 4-hydroxybenzoate,natural abundance,,,1,Methyl-4-hydroxybenzoate,,Solute,124,,,mg/ml,,Aldrich,Methyl 4-hydroxybenzoate,n/a,25954,bmse010009,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,25954,bmse010009,2
1,Methyl 4-hydroxybenzoate,natural abundance,,,1,Methyl-4-hydroxybenzoate,,Solute,124,,,mg/ml,,Aldrich,Methyl 4-hydroxybenzoate,n/a,25955,bmse010009,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,25955,bmse010009,3
1,4-Hydroxy-3-methoxybenzyl alcohol,natural abundance,,,1,4-Hydroxy-3-methoxybenzyl-alcohol,,Solute,Saturated,,,1,,John Ralph Lab,4-Hydroxy-3-methoxybenzyl alcohol,n/a,25973,bmse010010,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,25973,bmse010010,1
1,4-Hydroxy-3-methoxybenzyl alcohol,natural abundance,,,1,4-Hydroxy-3-methoxybenzyl-alcohol,,Solute,Saturated,,,1,,John Ralph Lab,4-Hydroxy-3-methoxybenzyl alcohol,n/a,25974,bmse010010,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,25974,bmse010010,2
1,4-Hydroxy-3-methoxybenzyl alcohol,natural abundance,,,1,4-Hydroxy-3-methoxybenzyl-alcohol,,Solute,Saturated,,,1,,John Ralph Lab,4-Hydroxy-3-methoxybenzyl alcohol,n/a,25975,bmse010010,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,25975,bmse010010,3
1,"2,3-Diacetoxypropioveratrone",natural abundance,,,1,entity_1,,Solute,42,,,mg/ml,,Mike Mozuch,"2,3-Diacetoxypropioveratrone",n/a,25993,bmse010011,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,25993,bmse010011,1
1,"2,3-Diacetoxypropioveratrone",natural abundance,,,1,entity_1,,Solute,42,,,mg/ml,,Mike Mozuch,"2,3-Diacetoxypropioveratrone",n/a,25994,bmse010011,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,25994,bmse010011,2
1,"2,3-Diacetoxypropioveratrone",natural abundance,,,1,entity_1,,Solute,42,,,mg/ml,,Mike Mozuch,"2,3-Diacetoxypropioveratrone",n/a,25995,bmse010011,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,25995,bmse010011,3
1,p-Anisic acid,natural abundance,,,1,p-Anisic-acid,,Solute,104,,,mg/ml,,Aldrich,p-Anisic acid,n/a,26013,bmse010012,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26013,bmse010012,1
1,p-Anisic acid,natural abundance,,,1,p-Anisic-acid,,Solute,104,,,mg/ml,,Aldrich,p-Anisic acid,n/a,26014,bmse010012,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26014,bmse010012,2
1,p-Anisic acid,natural abundance,,,1,p-Anisic-acid,,Solute,104,,,mg/ml,,Aldrich,p-Anisic acid,n/a,26015,bmse010012,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26015,bmse010012,3
1,lignin_cw_compound_22,natural abundance,,,1,lignin_cw_compound_22,,Solute,Saturated,,,1,,John Ralph,"2-(2,6-Dimethoxyphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone",n/a,26033,bmse010013,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26033,bmse010013,1
1,lignin_cw_compound_22,natural abundance,,,1,lignin_cw_compound_22,,Solute,Saturated,,,1,,John Ralph,"2-(2,6-Dimethoxyphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone",n/a,26034,bmse010013,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26034,bmse010013,2
1,Dihydroferulic Acid,natural abundance,,,1,Dihydroferulic-Acid,,Solute,70,,,mg/ml,,John R. Obst,Dihydroferulic Acid,n/a,26225,bmse010023,2
1,lignin_cw_compound_22,natural abundance,,,1,lignin_cw_compound_22,,Solute,Saturated,,,1,,John Ralph,"2-(2,6-Dimethoxyphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone",n/a,26035,bmse010013,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26035,bmse010013,3
1,Hydroxyphenylethanol diacetate,natural abundance,,,1,Hydroxyphenylethanol-diacetate,,Solute,44,,,mg/ml,,John Ralph,Hydroxyphenylethanol diacetate,n/a,26053,bmse010014,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26053,bmse010014,1
1,Hydroxyphenylethanol diacetate,natural abundance,,,1,Hydroxyphenylethanol-diacetate,,Solute,44,,,mg/ml,,John Ralph,Hydroxyphenylethanol diacetate,n/a,26054,bmse010014,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26054,bmse010014,2
1,Hydroxyphenylethanol diacetate,natural abundance,,,1,Hydroxyphenylethanol-diacetate,,Solute,44,,,mg/ml,,John Ralph,Hydroxyphenylethanol diacetate,n/a,26055,bmse010014,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26055,bmse010014,3
1,p-Hydroxybenzyl alcohol diacetate,natural abundance,,,1,4-acetoxybenzyl-acetate,,Solute,104,,,mg/ml,,Sally Ralph,p-Hydroxybenzyl alcohol diacetate,n/a,26073,bmse010015,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26073,bmse010015,1
1,p-Hydroxybenzyl alcohol diacetate,natural abundance,,,1,4-acetoxybenzyl-acetate,,Solute,104,,,mg/ml,,Sally Ralph,p-Hydroxybenzyl alcohol diacetate,n/a,26074,bmse010015,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26074,bmse010015,2
1,p-Hydroxybenzyl alcohol diacetate,natural abundance,,,1,4-acetoxybenzyl-acetate,,Solute,104,,,mg/ml,,Sally Ralph,p-Hydroxybenzyl alcohol diacetate,n/a,26075,bmse010015,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26075,bmse010015,3
1,Methyl-p-anisate,natural abundance,,,1,Methyl-p-anisate,,Solute,100,,,mg/ml,,Sally Ralph,Methyl-p-anisate,n/a,26093,bmse010016,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26093,bmse010016,1
1,Methyl-p-anisate,natural abundance,,,1,Methyl-p-anisate,,Solute,100,,,mg/ml,,Sally Ralph,Methyl-p-anisate,n/a,26094,bmse010016,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26094,bmse010016,2
1,Methyl-p-anisate,natural abundance,,,1,Methyl-p-anisate,,Solute,100,,,mg/ml,,Sally Ralph,Methyl-p-anisate,n/a,26095,bmse010016,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26095,bmse010016,3
1,lignin_cw_compound_26,natural abundance,,,1,lignin_cw_compound_26,,Solute,Saturated,,,1,,John Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(2,6-dmethoxyphenoxy)ethanone",n/a,26113,bmse010017,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26113,bmse010017,1
1,lignin_cw_compound_26,natural abundance,,,1,lignin_cw_compound_26,,Solute,Saturated,,,1,,John Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(2,6-dmethoxyphenoxy)ethanone",n/a,26114,bmse010017,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26114,bmse010017,2
1,lignin_cw_compound_26,natural abundance,,,1,lignin_cw_compound_26,,Solute,Saturated,,,1,,John Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(2,6-dmethoxyphenoxy)ethanone",n/a,26115,bmse010017,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26115,bmse010017,3
1,lignin_cw_compound_27,natural abundance,,,1,lignin_cw_compound_27,,Solute,Saturated,,,1,,John Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)ethanone",n/a,26133,bmse010018,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26133,bmse010018,1
1,lignin_cw_compound_27,natural abundance,,,1,lignin_cw_compound_27,,Solute,Saturated,,,1,,John Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)ethanone",n/a,26134,bmse010018,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26134,bmse010018,2
1,lignin_cw_compound_27,natural abundance,,,1,lignin_cw_compound_27,,Solute,Saturated,,,1,,John Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)ethanone",n/a,26135,bmse010018,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26135,bmse010018,3
1,Dehydrodivanillin,natural abundance,,,1,Dehydrodivanillin,,Solute,50,,,mg/ml,,John Ralph,Dehydrodivanillin,n/a,26153,bmse010019,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26153,bmse010019,1
1,Dehydrodivanillin,natural abundance,,,1,Dehydrodivanillin,,Solute,50,,,mg/ml,,John Ralph,Dehydrodivanillin,n/a,26154,bmse010019,2
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26154,bmse010019,2
1,lignin_cw_compound_29,natural abundance,,,1,lignin_cw_compound_29,,Solute,Saturated,,,1,,Sally Ralph,Veratrylglycerol-B-syringol ether triacetate,n/a,26170,bmse010020,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26170,bmse010020,1
1,lignin_cw_compound_29,natural abundance,,,1,lignin_cw_compound_29,,Solute,Saturated,,,1,,Sally Ralph,Veratrylglycerol-B-syringol ether triacetate,n/a,26171,bmse010020,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26171,bmse010020,2
1,lignin_cw_compound_29,natural abundance,,,1,lignin_cw_compound_29,,Solute,Saturated,,,1,,Sally Ralph,Veratrylglycerol-B-syringol ether triacetate,n/a,26172,bmse010020,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26172,bmse010020,3
1,lignin_cw_compound_2,natural abundance,,,1,lignin_cw_compound_2,,Solute,Saturated,,,1,,Sally Ralph,"1-(3,4-Dimethoxyphenyl)-2-[4-(1-hydroxyethyl)-2,6-dimethoxyphenoxy]propane-1,3-diol",n/a,26190,bmse010021,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26190,bmse010021,1
1,lignin_cw_compound_2,natural abundance,,,1,lignin_cw_compound_2,,Solute,Saturated,,,1,,Sally Ralph,"1-(3,4-Dimethoxyphenyl)-2-[4-(1-hydroxyethyl)-2,6-dimethoxyphenoxy]propane-1,3-diol",n/a,26191,bmse010021,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26191,bmse010021,2
1,lignin_cw_compound_2,natural abundance,,,1,lignin_cw_compound_2,,Solute,Saturated,,,1,,Sally Ralph,"1-(3,4-Dimethoxyphenyl)-2-[4-(1-hydroxyethyl)-2,6-dimethoxyphenoxy]propane-1,3-diol",n/a,26192,bmse010021,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26192,bmse010021,3
1,Xylan,natural abundance,,,1,Xylan,,Solute,120,,,mg/ml,,Institute of Paper Chemistry,Xylan,n/a,26210,bmse010022,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26210,bmse010022,1
1,Dihydroferulic Acid,natural abundance,,,1,Dihydroferulic-Acid,,Solute,70,,,mg/ml,,John R. Obst,Dihydroferulic Acid,n/a,26224,bmse010023,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26224,bmse010023,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26225,bmse010023,2
1,Dihydroferulic Acid,natural abundance,,,1,Dihydroferulic-Acid,,Solute,70,,,mg/ml,,John R. Obst,Dihydroferulic Acid,n/a,26226,bmse010023,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26226,bmse010023,3
1,4-Methoxyacetophenone,natural abundance,,,1,4-Methoxyacetophenone,,Solute,114,,,mg/ml,,Aldrich,4-Methoxyacetophenone,n/a,26244,bmse010024,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26244,bmse010024,1
1,4-Methoxyacetophenone,natural abundance,,,1,4-Methoxyacetophenone,,Solute,114,,,mg/ml,,Aldrich,4-Methoxyacetophenone,n/a,26245,bmse010024,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26245,bmse010024,2
1,4-Methoxyacetophenone,natural abundance,,,1,4-Methoxyacetophenone,,Solute,114,,,mg/ml,,Aldrich,4-Methoxyacetophenone,n/a,26246,bmse010024,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26246,bmse010024,3
1,p-Methoxybenzyl alcohol,natural abundance,,,1,p-Methoxybenzyl-alcohol,,Solute,130,,,mg/ml,,Aldrich,p-Methoxybenzyl alcohol,n/a,26264,bmse010025,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26264,bmse010025,1
1,p-Methoxybenzyl alcohol,natural abundance,,,1,p-Methoxybenzyl-alcohol,,Solute,130,,,mg/ml,,Aldrich,p-Methoxybenzyl alcohol,n/a,26265,bmse010025,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26265,bmse010025,2
1,p-Methoxybenzyl alcohol,natural abundance,,,1,p-Methoxybenzyl-alcohol,,Solute,130,,,mg/ml,,Aldrich,p-Methoxybenzyl alcohol,n/a,26266,bmse010025,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26266,bmse010025,3
1,Phenol,natural abundance,,,1,Phenol,,Solute,108,,,mg/ml,,Aldrich,Phenol,n/a,26284,bmse010026,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26284,bmse010026,1
1,Phenol,natural abundance,,,1,Phenol,,Solute,108,,,mg/ml,,Aldrich,Phenol,n/a,26285,bmse010026,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26285,bmse010026,2
1,Phenol,natural abundance,,,1,Phenol,,Solute,108,,,mg/ml,,Aldrich,Phenol,n/a,26286,bmse010026,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26286,bmse010026,3
1,Guaiacol,natural abundance,,,1,Guaiacol,,Solute,108,,,mg/ml,,Aldrich,Guaiacol,n/a,26304,bmse010027,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26304,bmse010027,1
1,Guaiacol,natural abundance,,,1,Guaiacol,,Solute,108,,,mg/ml,,Aldrich,Guaiacol,n/a,26305,bmse010027,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26305,bmse010027,2
1,Guaiacol,natural abundance,,,1,Guaiacol,,Solute,108,,,mg/ml,,Aldrich,Guaiacol,n/a,26306,bmse010027,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26306,bmse010027,3
1,p-Hydroxybenzyl alcohol,natural abundance,,,1,p-Hydroxybenzyl-alcohol,,Solute,100,,,mg/ml,,John Ralph,p-Hydroxybenzyl alcohol,n/a,26324,bmse010028,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26324,bmse010028,1
1,p-Hydroxybenzyl alcohol,natural abundance,,,1,p-Hydroxybenzyl-alcohol,,Solute,100,,,mg/ml,,John Ralph,p-Hydroxybenzyl alcohol,n/a,26325,bmse010028,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26325,bmse010028,2
1,p-Hydroxybenzyl alcohol,natural abundance,,,1,p-Hydroxybenzyl-alcohol,,Solute,100,,,mg/ml,,John Ralph,p-Hydroxybenzyl alcohol,n/a,26326,bmse010028,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26326,bmse010028,3
1,"3,4-Dimethoxybenzyl alcohol",natural abundance,,,1,entity_1,,Solute,100,,,mg/ml,,John Ralph,"3,4-Dimethoxybenzyl alcohol",n/a,26344,bmse010029,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26344,bmse010029,1
1,"3,4-Dimethoxybenzyl alcohol",natural abundance,,,1,entity_1,,Solute,100,,,mg/ml,,John Ralph,"3,4-Dimethoxybenzyl alcohol",n/a,26345,bmse010029,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26345,bmse010029,2
1,"3,4-Dimethoxybenzyl alcohol",natural abundance,,,1,entity_1,,Solute,100,,,mg/ml,,John Ralph,"3,4-Dimethoxybenzyl alcohol",n/a,26346,bmse010029,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26346,bmse010029,3
1,p-Hydroxyacetophenone,natural abundance,,,1,p-Hydroxyacetophenone,,Solute,100,,,mg/ml,,John Ralph,p-Hydroxyacetophenone,n/a,26364,bmse010030,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26364,bmse010030,1
1,p-Hydroxyacetophenone,natural abundance,,,1,p-Hydroxyacetophenone,,Solute,100,,,mg/ml,,John Ralph,p-Hydroxyacetophenone,n/a,26365,bmse010030,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26365,bmse010030,2
1,p-Hydroxyacetophenone,natural abundance,,,1,p-Hydroxyacetophenone,,Solute,100,,,mg/ml,,John Ralph,p-Hydroxyacetophenone,n/a,26366,bmse010030,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26366,bmse010030,3
1,Acetovanillone,natural abundance,,,1,Acetovanillone,,Solute,100,,,mg/ml,,John Ralph,Acetovanillone,n/a,26384,bmse010031,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26384,bmse010031,1
1,Acetovanillone,natural abundance,,,1,Acetovanillone,,Solute,100,,,mg/ml,,John Ralph,Acetovanillone,n/a,26385,bmse010031,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26385,bmse010031,2
1,Acetovanillone,natural abundance,,,1,Acetovanillone,,Solute,100,,,mg/ml,,John Ralph,Acetovanillone,n/a,26386,bmse010031,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26386,bmse010031,3
1,Acetosyringone,natural abundance,,,1,Acetosyringone,,Solute,92,,,mg/ml,,John Ralph,Acetosyringone,n/a,26404,bmse010032,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26404,bmse010032,1
1,Acetosyringone,natural abundance,,,1,Acetosyringone,,Solute,92,,,mg/ml,,John Ralph,Acetosyringone,n/a,26405,bmse010032,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26405,bmse010032,2
1,Acetosyringone,natural abundance,,,1,Acetosyringone,,Solute,92,,,mg/ml,,John Ralph,Acetosyringone,n/a,26406,bmse010032,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26406,bmse010032,3
1,Acetoveratrone,natural abundance,,,1,Acetoveratrone,,Solute,110,,,mg/ml,,John Ralph,Acetoveratrone,n/a,26424,bmse010033,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26424,bmse010033,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26613,bmse010044,3
1,Acetoveratrone,natural abundance,,,1,Acetoveratrone,,Solute,110,,,mg/ml,,John Ralph,Acetoveratrone,n/a,26425,bmse010033,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26425,bmse010033,2
1,Acetoveratrone,natural abundance,,,1,Acetoveratrone,,Solute,110,,,mg/ml,,John Ralph,Acetoveratrone,n/a,26426,bmse010033,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26426,bmse010033,3
1,lignin_cw_compound_1001,natural abundance,,,1,lignin_cw_compound_1001,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Hydroxyphenyl)acrylic acid3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl ester,n/a,26444,bmse010034,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26444,bmse010034,1
1,lignin_cw_compound_1002,natural abundance,,,1,lignin_cw_compound_1002,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Hydroxyphenyl)acrylicacid 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl ester,n/a,26458,bmse010035,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26458,bmse010035,1
1,lignin_cw_compound_1003,natural abundance,,,1,lignin_cw_compound_1003,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Hydroxy-3-methoxyphenyl)acrylicacid3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl ester,n/a,26472,bmse010036,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26472,bmse010036,1
1,lignin_cw_compound_1004,natural abundance,,,1,lignin_cw_compound_1004,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Hydroxy-3-methoxyphenyl)acrylic acid3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl ester,n/a,26486,bmse010037,1
2,acetone/D2O,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26486,bmse010037,1
1,lignin_cw_compound_1004,natural abundance,,,1,lignin_cw_compound_1004,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Hydroxy-3-methoxyphenyl)acrylic acid3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl ester,n/a,26487,bmse010037,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26487,bmse010037,2
1,lignin_cw_compound_1005,natural abundance,,,1,lignin_cw_compound_1005,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Acetoxyphenyl)acrylic acid 3-acetoxy-1-(4-acetoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl ester,n/a,26503,bmse010038,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26503,bmse010038,1
1,lignin_cw_compound_1006,natural abundance,,,1,lignin_cw_compound_1006,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Acetoxyphenyl) acrylic acid 3-acetoxy-1-(4-acetoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy) propyl ester,n/a,26517,bmse010039,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26517,bmse010039,1
1,lignin_cw_compound_100,natural abundance,,,1,lignin_cw_compound_100,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-1,3-diacetoxy-2-[4-(1-acetoxyethyl)phenoxy] propane",n/a,26531,bmse010040,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26531,bmse010040,1
1,lignin_cw_compound_100,natural abundance,,,1,lignin_cw_compound_100,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-1,3-diacetoxy-2-[4-(1-acetoxyethyl)phenoxy] propane",n/a,26532,bmse010040,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,26532,bmse010040,2
1,lignin_cw_compound_100,natural abundance,,,1,lignin_cw_compound_100,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-1,3-diacetoxy-2-[4-(1-acetoxyethyl)phenoxy] propane",n/a,26533,bmse010040,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,26533,bmse010040,3
1,Guaiacylglycerol-B-guaiacyl ether,natural abundance,,,1,Guaiacylglycerol-B-guaiacyl-ether,,Solute,Saturated,,,1,,John Ralph Lab,Guaiacylglycerol-B-guaiacyl ether,n/a,26551,bmse010041,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26551,bmse010041,1
1,Guaiacylglycerol-B-guaiacyl ether,natural abundance,,,1,Guaiacylglycerol-B-guaiacyl-ether,,Solute,Saturated,,,1,,John Ralph Lab,Guaiacylglycerol-B-guaiacyl ether,n/a,26552,bmse010041,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26552,bmse010041,2
1,Guaiacylglycerol-B-guaiacyl ether,natural abundance,,,1,Guaiacylglycerol-B-guaiacyl-ether,,Solute,Saturated,,,1,,John Ralph Lab,Guaiacylglycerol-B-guaiacyl ether,n/a,26553,bmse010041,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26553,bmse010041,3
1,Guaiacylglycerol-B-guaiacyl ether,natural abundance,,,1,Guaiacylglycerol-B-guaiacyl-ether,,Solute,Saturated,,,1,,John Ralph Lab,Guaiacylglycerol-B-guaiacyl ether,n/a,26571,bmse010042,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26571,bmse010042,1
1,Guaiacylglycerol-B-guaiacyl ether,natural abundance,,,1,Guaiacylglycerol-B-guaiacyl-ether,,Solute,Saturated,,,1,,John Ralph Lab,Guaiacylglycerol-B-guaiacyl ether,n/a,26572,bmse010042,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26572,bmse010042,2
1,Guaiacylglycerol-B-guaiacyl ether,natural abundance,,,1,Guaiacylglycerol-B-guaiacyl-ether,,Solute,Saturated,,,1,,John Ralph Lab,Guaiacylglycerol-B-guaiacyl ether,n/a,26573,bmse010042,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26573,bmse010042,3
1,Acetylated acetovanillone,natural abundance,,,1,Acetylated-acetovanillone,,Solute,90,,,mg/ml,,Institute of Paper Chemistry,Acetylated acetovanillone,n/a,26591,bmse010043,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26591,bmse010043,1
1,Acetylated acetovanillone,natural abundance,,,1,Acetylated-acetovanillone,,Solute,90,,,mg/ml,,Institute of Paper Chemistry,Acetylated acetovanillone,n/a,26592,bmse010043,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26592,bmse010043,2
1,Acetylated acetovanillone,natural abundance,,,1,Acetylated-acetovanillone,,Solute,90,,,mg/ml,,Institute of Paper Chemistry,Acetylated acetovanillone,n/a,26593,bmse010043,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26593,bmse010043,3
1,Veratrylglycerol-B-guaiacyl ether,natural abundance,,,1,Veratrylglycerol-B-guaiacyl-ether,,Solute,Saturated,,,1,,John Ralph Lab,Veratrylglycerol-B-guaiacyl ether,n/a,26611,bmse010044,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26611,bmse010044,1
1,Veratrylglycerol-B-guaiacyl ether,natural abundance,,,1,Veratrylglycerol-B-guaiacyl-ether,,Solute,Saturated,,,1,,John Ralph Lab,Veratrylglycerol-B-guaiacyl ether,n/a,26612,bmse010044,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26612,bmse010044,2
1,Veratrylglycerol-B-guaiacyl ether,natural abundance,,,1,Veratrylglycerol-B-guaiacyl-ether,,Solute,Saturated,,,1,,John Ralph Lab,Veratrylglycerol-B-guaiacyl ether,n/a,26613,bmse010044,3
1,Veratrylglycerol-B-guaiacyl ether,natural abundance,,,1,Veratrylglycerol-B-guaiacyl-ether,,Solute,Saturated,,,1,,John Ralph Lab,Veratrylglycerol-B-guaiacyl ether,n/a,26631,bmse010045,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26631,bmse010045,1
1,Veratrylglycerol-B-guaiacyl ether,natural abundance,,,1,Veratrylglycerol-B-guaiacyl-ether,,Solute,Saturated,,,1,,John Ralph Lab,Veratrylglycerol-B-guaiacyl ether,n/a,26632,bmse010045,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26632,bmse010045,2
1,Veratrylglycerol-B-guaiacyl ether,natural abundance,,,1,Veratrylglycerol-B-guaiacyl-ether,,Solute,Saturated,,,1,,John Ralph Lab,Veratrylglycerol-B-guaiacyl ether,n/a,26633,bmse010045,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26633,bmse010045,3
1,Erone,natural abundance,,,1,Erone,,Solute,90,,,mg/ml,,Sally Ralph,Erone,n/a,26651,bmse010046,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26651,bmse010046,1
1,Erone,natural abundance,,,1,Erone,,Solute,90,,,mg/ml,,Sally Ralph,Erone,n/a,26652,bmse010046,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26652,bmse010046,2
1,Erone,natural abundance,,,1,Erone,,Solute,90,,,mg/ml,,Sally Ralph,Erone,n/a,26653,bmse010046,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26653,bmse010046,3
1,Vanillyl-B-D-Glucoside,natural abundance,,,1,Vanillyl-B-D-Glucoside,,Solute,40,,,mg/ml,,Mike Mozuch,Vanillyl-B-D-Glucoside,n/a,26671,bmse010047,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26671,bmse010047,1
1,Vanillyl-B-D-Glucoside,natural abundance,,,1,Vanillyl-B-D-Glucoside,,Solute,40,,,mg/ml,,Mike Mozuch,Vanillyl-B-D-Glucoside,n/a,26672,bmse010047,2
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26672,bmse010047,2
1,Acetylated ferulic acid,natural abundance,,,1,Acetylated-ferulic-acid,,Solute,100,,,mg/ml,,Richard F. Helm,Acetylated ferulic acid,n/a,26688,bmse010048,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26688,bmse010048,1
1,Acetylated ferulic acid,natural abundance,,,1,Acetylated-ferulic-acid,,Solute,100,,,mg/ml,,Richard F. Helm,Acetylated ferulic acid,n/a,26689,bmse010048,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26689,bmse010048,2
1,Acetylated ferulic acid,natural abundance,,,1,Acetylated-ferulic-acid,,Solute,100,,,mg/ml,,Richard F. Helm,Acetylated ferulic acid,n/a,26690,bmse010048,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26690,bmse010048,3
1,Pinoresinol diacetate,natural abundance,,,1,Pinoresinol-diacetate,,Solute,Saturated,,,mg/ml,,John Pew,Pinoresinol diacetate,n/a,26708,bmse010049,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26708,bmse010049,1
1,Pinoresinol diacetate,natural abundance,,,1,Pinoresinol-diacetate,,Solute,Saturated,,,mg/ml,,John Pew,Pinoresinol diacetate,n/a,26709,bmse010049,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26709,bmse010049,2
1,Pinoresinol diacetate,natural abundance,,,1,Pinoresinol-diacetate,,Solute,Saturated,,,mg/ml,,John Pew,Pinoresinol diacetate,n/a,26710,bmse010049,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26710,bmse010049,3
1,Veratrone,natural abundance,,,1,Veratrone,,Solute,68,,,mg/ml,,Larry L. Landucci,Veratrone,n/a,26728,bmse010050,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26728,bmse010050,1
1,Veratrone,natural abundance,,,1,Veratrone,,Solute,68,,,mg/ml,,Larry L. Landucci,Veratrone,n/a,26729,bmse010050,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26729,bmse010050,2
1,Veratrone,natural abundance,,,1,Veratrone,,Solute,68,,,mg/ml,,Larry L. Landucci,Veratrone,n/a,26730,bmse010050,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26730,bmse010050,3
1,acetylated isoeugenol,natural abundance,,,1,acetylated-isoeugenol,,Solute,100,,,mg/ml,,John Ralph,acetylated isoeugenol,n/a,26748,bmse010051,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26748,bmse010051,1
1,acetylated isoeugenol,natural abundance,,,1,acetylated-isoeugenol,,Solute,100,,,mg/ml,,John Ralph,acetylated isoeugenol,n/a,26749,bmse010051,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26749,bmse010051,2
1,acetylated isoeugenol,natural abundance,,,1,acetylated-isoeugenol,,Solute,100,,,mg/ml,,John Ralph,acetylated isoeugenol,n/a,26750,bmse010051,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26750,bmse010051,3
1,Isoeugenol,natural abundance,,,1,Isoeugenol,,Solute,100,,,mg/ml,,Aldrich,Isoeugenol,n/a,26768,bmse010052,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26768,bmse010052,1
1,Isoeugenol,natural abundance,,,1,Isoeugenol,,Solute,100,,,mg/ml,,Aldrich,Isoeugenol,n/a,26769,bmse010052,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26769,bmse010052,2
1,Isoeugenol,natural abundance,,,1,Isoeugenol,,Solute,100,,,mg/ml,,Aldrich,Isoeugenol,n/a,26770,bmse010052,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26770,bmse010052,3
1,Eugenol,natural abundance,,,1,Eugenol,,Solute,100,,,mg/ml,,Aldrich,Eugenol,n/a,26788,bmse010053,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26788,bmse010053,1
1,Eugenol,natural abundance,,,1,Eugenol,,Solute,100,,,mg/ml,,Aldrich,Eugenol,n/a,26789,bmse010053,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26789,bmse010053,2
1,Eugenol,natural abundance,,,1,Eugenol,,Solute,100,,,mg/ml,,Aldrich,Eugenol,n/a,26790,bmse010053,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26790,bmse010053,3
1,"4-Allyl-2,6-dimethoxyphenol",natural abundance,,,1,entity_1,,Solute,100,,,mg/ml,,Aldrich,"4-Allyl-2,6-dimethoxyphenol",n/a,26808,bmse010054,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26808,bmse010054,1
1,"4-Allyl-2,6-dimethoxyphenol",natural abundance,,,1,entity_1,,Solute,100,,,mg/ml,,Aldrich,"4-Allyl-2,6-dimethoxyphenol",n/a,26809,bmse010054,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26809,bmse010054,2
1,"4-Allyl-2,6-dimethoxyphenol",natural abundance,,,1,entity_1,,Solute,100,,,mg/ml,,Aldrich,"4-Allyl-2,6-dimethoxyphenol",n/a,26810,bmse010054,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26810,bmse010054,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26993,bmse010063,3
1,acetylated eugenol,natural abundance,,,1,acetylated-eugenol,,Solute,100,,,mg/ml,,John Ralph,acetylated eugenol,n/a,26828,bmse010055,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26828,bmse010055,1
1,acetylated eugenol,natural abundance,,,1,acetylated-eugenol,,Solute,100,,,mg/ml,,John Ralph,acetylated eugenol,n/a,26829,bmse010055,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26829,bmse010055,2
1,acetylated eugenol,natural abundance,,,1,acetylated-eugenol,,Solute,100,,,mg/ml,,John Ralph,acetylated eugenol,n/a,26830,bmse010055,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26830,bmse010055,3
1,lignin_cw_compound_116,natural abundance,,,1,lignin_cw_compound_116,,Solute,Saturated,,,1,,John Ralph,"1-(3,5-dimethoxy-4-acetoxyphenyl)-2-propene",n/a,26848,bmse010056,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26848,bmse010056,1
1,lignin_cw_compound_116,natural abundance,,,1,lignin_cw_compound_116,,Solute,Saturated,,,1,,John Ralph,"1-(3,5-dimethoxy-4-acetoxyphenyl)-2-propene",n/a,26849,bmse010056,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,26849,bmse010056,2
1,lignin_cw_compound_116,natural abundance,,,1,lignin_cw_compound_116,,Solute,Saturated,,,1,,John Ralph,"1-(3,5-dimethoxy-4-acetoxyphenyl)-2-propene",n/a,26850,bmse010056,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,26850,bmse010056,3
1,Syringylresinol,natural abundance,,,1,Syringylresinol,,Solute,28,,,mg/ml,,Irwin A. Pearl,Syringylresinol,n/a,26868,bmse010057,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26868,bmse010057,1
1,Syringylresinol,natural abundance,,,1,Syringylresinol,,Solute,28,,,mg/ml,,Irwin A. Pearl,Syringylresinol,n/a,26869,bmse010057,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26869,bmse010057,2
1,Syringylresinol,natural abundance,,,1,Syringylresinol,,Solute,28,,,mg/ml,,Irwin A. Pearl,Syringylresinol,n/a,26870,bmse010057,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26870,bmse010057,3
1,Coniferin acetate,natural abundance,,,1,Coniferin-acetate,,Solute,100,,,mg/ml,,Sally Ralph,Coniferin acetate,n/a,26888,bmse010058,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26888,bmse010058,1
1,Coniferin acetate,natural abundance,,,1,Coniferin-acetate,,Solute,100,,,mg/ml,,Sally Ralph,Coniferin acetate,n/a,26889,bmse010058,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26889,bmse010058,2
1,Coniferin acetate,natural abundance,,,1,Coniferin-acetate,,Solute,100,,,mg/ml,,Sally Ralph,Coniferin acetate,n/a,26890,bmse010058,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26890,bmse010058,3
1,Syringin acetate,natural abundance,,,1,Syringin-acetate,,Solute,100,,,mg/ml,,Sally Ralph,Syringin acetate,n/a,26908,bmse010059,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26908,bmse010059,1
1,Syringin acetate,natural abundance,,,1,Syringin-acetate,,Solute,100,,,mg/ml,,Sally Ralph,Syringin acetate,n/a,26909,bmse010059,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26909,bmse010059,2
1,Syringin acetate,natural abundance,,,1,Syringin-acetate,,Solute,100,,,mg/ml,,Sally Ralph,Syringin acetate,n/a,26910,bmse010059,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26910,bmse010059,3
1,Syringylresinol diacetate,natural abundance,,,1,Syringylresinol-diacetate,,Solute,40,,,mg/ml,,Sally Ralph,Syringylresinol diacetate,n/a,26928,bmse010060,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26928,bmse010060,1
1,Syringylresinol diacetate,natural abundance,,,1,Syringylresinol-diacetate,,Solute,40,,,mg/ml,,Sally Ralph,Syringylresinol diacetate,n/a,26929,bmse010060,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26929,bmse010060,2
1,Syringylresinol diacetate,natural abundance,,,1,Syringylresinol-diacetate,,Solute,40,,,mg/ml,,Sally Ralph,Syringylresinol diacetate,n/a,26930,bmse010060,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26930,bmse010060,3
1,cis - Ferulic Acid,natural abundance,,,1,cis---Ferulic-Acid,,Solute,50,,,mg/ml,,John R. Obst,cis - Ferulic Acid,n/a,26948,bmse010061,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26948,bmse010061,1
1,cis - Ferulic Acid,natural abundance,,,1,cis---Ferulic-Acid,,Solute,50,,,mg/ml,,John R. Obst,cis - Ferulic Acid,n/a,26949,bmse010061,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26949,bmse010061,2
1,cis - Ferulic Acid,natural abundance,,,1,cis---Ferulic-Acid,,Solute,50,,,mg/ml,,John R. Obst,cis - Ferulic Acid,n/a,26950,bmse010061,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26950,bmse010061,3
1,cis - Ferulic Acid,natural abundance,,,1,cis---Ferulic-Acid,,Solute,50,,,mg/ml,,John R. Obst,cis - Ferulic Acid,n/a,26951,bmse010061,4
2,methanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26951,bmse010061,4
1,lignin_cw_compound_125,natural abundance,,,1,lignin_cw_compound_125,,Solute,Saturated,,,1,,Sally Ralph,1-(4-hydroxyphenyl)-2-phenoxyethanol,n/a,26971,bmse010062,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26971,bmse010062,1
1,lignin_cw_compound_125,natural abundance,,,1,lignin_cw_compound_125,,Solute,Saturated,,,1,,Sally Ralph,1-(4-hydroxyphenyl)-2-phenoxyethanol,n/a,26972,bmse010062,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26972,bmse010062,2
1,lignin_cw_compound_125,natural abundance,,,1,lignin_cw_compound_125,,Solute,Saturated,,,1,,Sally Ralph,1-(4-hydroxyphenyl)-2-phenoxyethanol,n/a,26973,bmse010062,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26973,bmse010062,3
1,lignin_cw_compound_126,natural abundance,,,1,lignin_cw_compound_126,,Solute,Saturated,,,1,,Sally Ralph,1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)ethanol,n/a,26991,bmse010063,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,26991,bmse010063,1
1,lignin_cw_compound_126,natural abundance,,,1,lignin_cw_compound_126,,Solute,Saturated,,,1,,Sally Ralph,1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)ethanol,n/a,26992,bmse010063,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,26992,bmse010063,2
1,lignin_cw_compound_126,natural abundance,,,1,lignin_cw_compound_126,,Solute,Saturated,,,1,,Sally Ralph,1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)ethanol,n/a,26993,bmse010063,3
1,Dihydrocoumaric acid,natural abundance,,,1,Dihydrocoumaric-acid,,Solute,120,,,mg/ml,,Irwin A. Pearl,Dihydrocoumaric acid,n/a,27011,bmse010064,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27011,bmse010064,1
1,Dihydrocoumaric acid,natural abundance,,,1,Dihydrocoumaric-acid,,Solute,120,,,mg/ml,,Irwin A. Pearl,Dihydrocoumaric acid,n/a,27012,bmse010064,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27012,bmse010064,2
1,Dihydrocoumaric acid,natural abundance,,,1,Dihydrocoumaric-acid,,Solute,120,,,mg/ml,,Irwin A. Pearl,Dihydrocoumaric acid,n/a,27013,bmse010064,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27013,bmse010064,3
1,acetylated dihydrocoumaric acid,natural abundance,,,1,acetylated-dihydrocoumaric-acid,,Solute,120,,,mg/ml,,Irwin A. Pearl,acetylated dihydrocoumaric acid,n/a,27031,bmse010065,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27031,bmse010065,1
1,acetylated dihydrocoumaric acid,natural abundance,,,1,acetylated-dihydrocoumaric-acid,,Solute,120,,,mg/ml,,Irwin A. Pearl,acetylated dihydrocoumaric acid,n/a,27032,bmse010065,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27032,bmse010065,2
1,acetylated dihydrocoumaric acid,natural abundance,,,1,acetylated-dihydrocoumaric-acid,,Solute,120,,,mg/ml,,Irwin A. Pearl,acetylated dihydrocoumaric acid,n/a,27033,bmse010065,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27033,bmse010065,3
1,acetylated coumaric acid,natural abundance,,,1,acetylated-coumaric-acid,,Solute,120,,,mg/ml,,Irwin A. Pearl,acetylated coumaric acid,n/a,27051,bmse010066,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27051,bmse010066,1
1,acetylated coumaric acid,natural abundance,,,1,acetylated-coumaric-acid,,Solute,120,,,mg/ml,,Irwin A. Pearl,acetylated coumaric acid,n/a,27052,bmse010066,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27052,bmse010066,2
1,acetylated coumaric acid,natural abundance,,,1,acetylated-coumaric-acid,,Solute,120,,,mg/ml,,Irwin A. Pearl,acetylated coumaric acid,n/a,27053,bmse010066,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27053,bmse010066,3
1,lignin_cw_compound_130,natural abundance,,,1,lignin_cw_compound_130,,Solute,Saturated,,,1,,Irwin A. Pearl,"2-acetoxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one",n/a,27071,bmse010067,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27071,bmse010067,1
1,lignin_cw_compound_130,natural abundance,,,1,lignin_cw_compound_130,,Solute,Saturated,,,1,,Irwin A. Pearl,"2-acetoxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one",n/a,27072,bmse010067,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27072,bmse010067,2
1,lignin_cw_compound_130,natural abundance,,,1,lignin_cw_compound_130,,Solute,Saturated,,,1,,Irwin A. Pearl,"2-acetoxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one",n/a,27073,bmse010067,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27073,bmse010067,3
1,lignin_cw_compound_132,natural abundance,,,1,lignin_cw_compound_132,,Solute,Saturated,,,1,,Sally Ralph,1-(4-hydroxy-3-methoxyphenyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy]ethanol,n/a,27091,bmse010068,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27091,bmse010068,1
1,lignin_cw_compound_132,natural abundance,,,1,lignin_cw_compound_132,,Solute,Saturated,,,1,,Sally Ralph,1-(4-hydroxy-3-methoxyphenyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy]ethanol,n/a,27092,bmse010068,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27092,bmse010068,2
1,lignin_cw_compound_132,natural abundance,,,1,lignin_cw_compound_132,,Solute,Saturated,,,1,,Sally Ralph,1-(4-hydroxy-3-methoxyphenyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy]ethanol,n/a,27093,bmse010068,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27093,bmse010068,3
1,lignin_cw_compound_134,natural abundance,,,1,lignin_cw_compound_134,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-Hydroxy-3-methoxyphenyl)-2-[4-(1-hydroxyethyl)-2,6-dimethoxyphenoxy]propane-1,3-diol",n/a,27111,bmse010069,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27111,bmse010069,1
1,lignin_cw_compound_134,natural abundance,,,1,lignin_cw_compound_134,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-Hydroxy-3-methoxyphenyl)-2-[4-(1-hydroxyethyl)-2,6-dimethoxyphenoxy]propane-1,3-diol",n/a,27112,bmse010069,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27112,bmse010069,2
1,lignin_cw_compound_134,natural abundance,,,1,lignin_cw_compound_134,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-Hydroxy-3-methoxyphenyl)-2-[4-(1-hydroxyethyl)-2,6-dimethoxyphenoxy]propane-1,3-diol",n/a,27113,bmse010069,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27113,bmse010069,3
1,lignin_cw_compound_135,natural abundance,,,1,lignin_cw_compound_135,,Solute,Saturated,,,1,,Sally Ralph,"3-(4-hydroxy-3-methoxyphenyl)-2-[4-(1-hydroxyethyl)-2,6-dimethoxyphenoxy]propan-1-ol",n/a,27131,bmse010070,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27131,bmse010070,1
1,lignin_cw_compound_135,natural abundance,,,1,lignin_cw_compound_135,,Solute,Saturated,,,1,,Sally Ralph,"3-(4-hydroxy-3-methoxyphenyl)-2-[4-(1-hydroxyethyl)-2,6-dimethoxyphenoxy]propan-1-ol",n/a,27132,bmse010070,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27132,bmse010070,2
1,lignin_cw_compound_135,natural abundance,,,1,lignin_cw_compound_135,,Solute,Saturated,,,1,,Sally Ralph,"3-(4-hydroxy-3-methoxyphenyl)-2-[4-(1-hydroxyethyl)-2,6-dimethoxyphenoxy]propan-1-ol",n/a,27133,bmse010070,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27133,bmse010070,3
1,Vinyl guaiacol,natural abundance,,,1,Vinyl-guaiacol,,Solute,60,,,mg/ml,,John Ralph,Vinyl guaiacol,n/a,27151,bmse010071,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27151,bmse010071,1
1,Vinyl guaiacol,natural abundance,,,1,Vinyl-guaiacol,,Solute,60,,,mg/ml,,John Ralph,Vinyl guaiacol,n/a,27152,bmse010071,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27152,bmse010071,2
1,Vinyl guaiacol,natural abundance,,,1,Vinyl-guaiacol,,Solute,60,,,mg/ml,,John Ralph,Vinyl guaiacol,n/a,27153,bmse010071,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27153,bmse010071,3
1,lignin_cw_compound_138,natural abundance,,,1,lignin_cw_compound_138,,Solute,Saturated,,,1,,Sally Ralph,1-Acetoxy-1-(4-acetoxy-3-methoxyphenyl)2-[4-(1-acetoxyethyl)phenoxy] ethane,n/a,27171,bmse010072,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27171,bmse010072,1
1,lignin_cw_compound_138,natural abundance,,,1,lignin_cw_compound_138,,Solute,Saturated,,,1,,Sally Ralph,1-Acetoxy-1-(4-acetoxy-3-methoxyphenyl)2-[4-(1-acetoxyethyl)phenoxy] ethane,n/a,27172,bmse010072,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27172,bmse010072,2
1,lignin_cw_compound_138,natural abundance,,,1,lignin_cw_compound_138,,Solute,Saturated,,,1,,Sally Ralph,1-Acetoxy-1-(4-acetoxy-3-methoxyphenyl)2-[4-(1-acetoxyethyl)phenoxy] ethane,n/a,27173,bmse010072,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27173,bmse010072,3
1,acetylated coniferylaldehyde,natural abundance,,,1,acetylated-coniferylaldehyde,,Solute,60,,,mg/ml,,Sally Ralph,acetylated coniferylaldehyde,n/a,27191,bmse010073,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27191,bmse010073,1
1,acetylated coniferylaldehyde,natural abundance,,,1,acetylated-coniferylaldehyde,,Solute,60,,,mg/ml,,Sally Ralph,acetylated coniferylaldehyde,n/a,27192,bmse010073,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27192,bmse010073,2
1,acetylated coniferylaldehyde,natural abundance,,,1,acetylated-coniferylaldehyde,,Solute,60,,,mg/ml,,Sally Ralph,acetylated coniferylaldehyde,n/a,27193,bmse010073,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27193,bmse010073,3
1,acetylated coniferyl alcohol,natural abundance,,,1,acetylated-coniferyl-alcohol,,Solute,94,,,mg/ml,,Mike Mozuch,acetylated coniferyl alcohol,n/a,27211,bmse010074,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27211,bmse010074,1
1,acetylated coniferyl alcohol,natural abundance,,,1,acetylated-coniferyl-alcohol,,Solute,94,,,mg/ml,,Mike Mozuch,acetylated coniferyl alcohol,n/a,27212,bmse010074,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27212,bmse010074,2
1,acetylated coniferyl alcohol,natural abundance,,,1,acetylated-coniferyl-alcohol,,Solute,94,,,mg/ml,,Mike Mozuch,acetylated coniferyl alcohol,n/a,27213,bmse010074,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27213,bmse010074,3
1,Acetylated veratryl alcohol,natural abundance,,,1,entity_1,,Solute,96,,,mg/ml,,Mike Mozuch,Acetylated veratryl alcohol,n/a,27231,bmse010075,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27231,bmse010075,1
1,Acetylated veratryl alcohol,natural abundance,,,1,entity_1,,Solute,96,,,mg/ml,,Mike Mozuch,Acetylated veratryl alcohol,n/a,27232,bmse010075,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27232,bmse010075,2
1,Acetylated veratryl alcohol,natural abundance,,,1,entity_1,,Solute,96,,,mg/ml,,Mike Mozuch,Acetylated veratryl alcohol,n/a,27233,bmse010075,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27233,bmse010075,3
1,coniferaldehyde,natural abundance,,,1,coniferaldehyde,,Solute,80,,,mg/ml,,Aldrich,coniferaldehyde,n/a,27251,bmse010076,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27251,bmse010076,1
1,coniferaldehyde,natural abundance,,,1,coniferaldehyde,,Solute,80,,,mg/ml,,Aldrich,coniferaldehyde,n/a,27252,bmse010076,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27252,bmse010076,2
1,coniferaldehyde,natural abundance,,,1,coniferaldehyde,,Solute,80,,,mg/ml,,Aldrich,coniferaldehyde,n/a,27253,bmse010076,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27253,bmse010076,3
1,"3,4-dimethoxycinnamyl alcohol",natural abundance,,,1,entity_1,,Solute,50,,,mg/ml,,Mike Mozuch,"3,4-dimethoxycinnamyl alcohol",n/a,27271,bmse010077,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27271,bmse010077,1
1,"3,4-dimethoxycinnamyl alcohol",natural abundance,,,1,entity_1,,Solute,50,,,mg/ml,,Mike Mozuch,"3,4-dimethoxycinnamyl alcohol",n/a,27272,bmse010077,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27272,bmse010077,2
1,"3,4-dimethoxycinnamyl alcohol",natural abundance,,,1,entity_1,,Solute,50,,,mg/ml,,Mike Mozuch,"3,4-dimethoxycinnamyl alcohol",n/a,27273,bmse010077,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27273,bmse010077,3
1,lignin_cw_compound_146,natural abundance,,,1,lignin_cw_compound_146,,Solute,Saturated,,,1,,Sally Ralph,"2-(4-Acetyl-2-methoxyphenoxy)-1-(3,4-dimethoxyphenyl)ethanone",n/a,27291,bmse010078,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27291,bmse010078,1
1,lignin_cw_compound_146,natural abundance,,,1,lignin_cw_compound_146,,Solute,Saturated,,,1,,Sally Ralph,"2-(4-Acetyl-2-methoxyphenoxy)-1-(3,4-dimethoxyphenyl)ethanone",n/a,27292,bmse010078,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27292,bmse010078,2
1,lignin_cw_compound_146,natural abundance,,,1,lignin_cw_compound_146,,Solute,Saturated,,,1,,Sally Ralph,"2-(4-Acetyl-2-methoxyphenoxy)-1-(3,4-dimethoxyphenyl)ethanone",n/a,27293,bmse010078,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27293,bmse010078,3
1,lignin_cw_compound_147,natural abundance,,,1,lignin_cw_compound_147,,Solute,Saturated,,,1,,Sally Ralph,"1-(3,4-Dimethoxyphenyl)-2-(2-methoxyphenoxy)ethanol",n/a,27311,bmse010079,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27311,bmse010079,1
1,lignin_cw_compound_147,natural abundance,,,1,lignin_cw_compound_147,,Solute,Saturated,,,1,,Sally Ralph,"1-(3,4-Dimethoxyphenyl)-2-(2-methoxyphenoxy)ethanol",n/a,27312,bmse010079,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27312,bmse010079,2
1,lignin_cw_compound_147,natural abundance,,,1,lignin_cw_compound_147,,Solute,Saturated,,,1,,Sally Ralph,"1-(3,4-Dimethoxyphenyl)-2-(2-methoxyphenoxy)ethanol",n/a,27313,bmse010079,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27313,bmse010079,3
1,acetylated methyl coumarate,natural abundance,,,1,methyl-4-acetoxycinnamate,,Solute,100,,,mg/ml,,John Ralph,acetylated methyl coumarate,n/a,27331,bmse010080,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27331,bmse010080,1
1,acetylated methyl coumarate,natural abundance,,,1,methyl-4-acetoxycinnamate,,Solute,100,,,mg/ml,,John Ralph,acetylated methyl coumarate,n/a,27332,bmse010080,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27332,bmse010080,2
1,acetylated methyl coumarate,natural abundance,,,1,methyl-4-acetoxycinnamate,,Solute,100,,,mg/ml,,John Ralph,acetylated methyl coumarate,n/a,27333,bmse010080,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27333,bmse010080,3
1,"3,4-dimethoxycinnamyl acetate",natural abundance,,,1,entity_1,,Solute,30,,,mg/ml,,Sally Ralph,"3,4-dimethoxycinnamyl acetate",n/a,27527,bmse010090,3
1,acetylated methyl ferulate,natural abundance,,,1,acetylated-methyl-ferulate,,Solute,Saturated,,,mg/ml,,John Ralph,acetylated methyl ferulate,n/a,27351,bmse010081,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27351,bmse010081,1
1,acetylated methyl ferulate,natural abundance,,,1,acetylated-methyl-ferulate,,Solute,Saturated,,,mg/ml,,John Ralph,acetylated methyl ferulate,n/a,27352,bmse010081,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27352,bmse010081,2
1,acetylated methyl ferulate,natural abundance,,,1,acetylated-methyl-ferulate,,Solute,Saturated,,,mg/ml,,John Ralph,acetylated methyl ferulate,n/a,27353,bmse010081,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27353,bmse010081,3
1,"3,4-dimethoxy cinnamaldehyde",natural abundance,,,1,entity_1,,Solute,100,,,mg/ml,,Sally Ralph,"3,4-dimethoxy cinnamaldehyde",n/a,27371,bmse010082,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27371,bmse010082,1
1,"3,4-dimethoxy cinnamaldehyde",natural abundance,,,1,entity_1,,Solute,100,,,mg/ml,,Sally Ralph,"3,4-dimethoxy cinnamaldehyde",n/a,27372,bmse010082,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27372,bmse010082,2
1,"3,4-dimethoxy cinnamaldehyde",natural abundance,,,1,entity_1,,Solute,100,,,mg/ml,,Sally Ralph,"3,4-dimethoxy cinnamaldehyde",n/a,27373,bmse010082,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27373,bmse010082,3
1,p-Coumaryl alcohol,natural abundance,,,1,p-Coumaryl-alcohol,,Solute,72,,,mg/ml,,Sally Ralph,p-Coumaryl alcohol,n/a,27391,bmse010083,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27391,bmse010083,1
1,p-Coumaryl alcohol,natural abundance,,,1,p-Coumaryl-alcohol,,Solute,72,,,mg/ml,,Sally Ralph,p-Coumaryl alcohol,n/a,27392,bmse010083,2
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27392,bmse010083,2
1,p-Coumaraldehyde,natural abundance,,,1,p-Coumaraldehyde,,Solute,70,,,mg/ml,,Sally Ralph,p-Coumaraldehyde,n/a,27408,bmse010084,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27408,bmse010084,1
1,p-Coumaraldehyde,natural abundance,,,1,p-Coumaraldehyde,,Solute,70,,,mg/ml,,Sally Ralph,p-Coumaraldehyde,n/a,27409,bmse010084,2
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27409,bmse010084,2
1,Sinapaldehyde,natural abundance,,,1,Sinapaldehyde,,Solute,50,,,mg/ml,,Sally Ralph,Sinapaldehyde,n/a,27425,bmse010085,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27425,bmse010085,1
1,Sinapaldehyde,natural abundance,,,1,Sinapaldehyde,,Solute,50,,,mg/ml,,Sally Ralph,Sinapaldehyde,n/a,27426,bmse010085,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27426,bmse010085,2
1,Sinapaldehyde,natural abundance,,,1,Sinapaldehyde,,Solute,50,,,mg/ml,,Sally Ralph,Sinapaldehyde,n/a,27427,bmse010085,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27427,bmse010085,3
1,lignin_cw_compound_154,natural abundance,,,1,lignin_cw_compound_154,,Solute,Saturated,,,1,,Sally Ralph,1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)- ethanone,n/a,27445,bmse010086,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27445,bmse010086,1
1,lignin_cw_compound_154,natural abundance,,,1,lignin_cw_compound_154,,Solute,Saturated,,,1,,Sally Ralph,1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)- ethanone,n/a,27446,bmse010086,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27446,bmse010086,2
1,lignin_cw_compound_154,natural abundance,,,1,lignin_cw_compound_154,,Solute,Saturated,,,1,,Sally Ralph,1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)- ethanone,n/a,27447,bmse010086,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27447,bmse010086,3
1,Acetylated sinapaldehyde,natural abundance,,,1,Acetylated-sinapaldehyde,,Solute,80,,,mg/ml,,Irwin A. Pearl,Acetylated sinapaldehyde,n/a,27465,bmse010087,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27465,bmse010087,1
1,Acetylated sinapaldehyde,natural abundance,,,1,Acetylated-sinapaldehyde,,Solute,80,,,mg/ml,,Irwin A. Pearl,Acetylated sinapaldehyde,n/a,27466,bmse010087,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27466,bmse010087,2
1,Acetylated sinapaldehyde,natural abundance,,,1,Acetylated-sinapaldehyde,,Solute,80,,,mg/ml,,Irwin A. Pearl,Acetylated sinapaldehyde,n/a,27467,bmse010087,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27467,bmse010087,3
1,"3,4,5-Trimethoxyacetophenone",natural abundance,,,1,entity_1,,Solute,96,,,mg/ml,,Aldrich,"3,4,5-Trimethoxyacetophenone",n/a,27485,bmse010088,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27485,bmse010088,1
1,"3,4,5-Trimethoxyacetophenone",natural abundance,,,1,entity_1,,Solute,96,,,mg/ml,,Aldrich,"3,4,5-Trimethoxyacetophenone",n/a,27486,bmse010088,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27486,bmse010088,2
1,"3,4,5-Trimethoxyacetophenone",natural abundance,,,1,entity_1,,Solute,96,,,mg/ml,,Aldrich,"3,4,5-Trimethoxyacetophenone",n/a,27487,bmse010088,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27487,bmse010088,3
1,acetylated p-gluco cinnamic acid,natural abundance,,,1,acetylated-p-gluco-cinnamic-acid,,Solute,44,,,mg/ml,,Noritsugu Terashima,acetylated p-gluco cinnamic acid,n/a,27505,bmse010089,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27505,bmse010089,1
1,acetylated p-gluco cinnamic acid,natural abundance,,,1,acetylated-p-gluco-cinnamic-acid,,Solute,44,,,mg/ml,,Noritsugu Terashima,acetylated p-gluco cinnamic acid,n/a,27506,bmse010089,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27506,bmse010089,2
1,acetylated p-gluco cinnamic acid,natural abundance,,,1,acetylated-p-gluco-cinnamic-acid,,Solute,44,,,mg/ml,,Noritsugu Terashima,acetylated p-gluco cinnamic acid,n/a,27507,bmse010089,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27507,bmse010089,3
1,"3,4-dimethoxycinnamyl acetate",natural abundance,,,1,entity_1,,Solute,30,,,mg/ml,,Sally Ralph,"3,4-dimethoxycinnamyl acetate",n/a,27525,bmse010090,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27525,bmse010090,1
1,"3,4-dimethoxycinnamyl acetate",natural abundance,,,1,entity_1,,Solute,30,,,mg/ml,,Sally Ralph,"3,4-dimethoxycinnamyl acetate",n/a,27526,bmse010090,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27526,bmse010090,2
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27527,bmse010090,3
1,Veratryl glycerol,natural abundance,,,1,Veratryl-glycerol,,Solute,4,,,mg/ml,,Mike Mozuch,Veratryl glycerol,n/a,27545,bmse010091,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27545,bmse010091,1
1,Veratryl glycerol,natural abundance,,,1,Veratryl-glycerol,,Solute,4,,,mg/ml,,Mike Mozuch,Veratryl glycerol,n/a,27546,bmse010091,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27546,bmse010091,2
1,lignin_cw_compound_161,natural abundance,,,1,lignin_cw_compound_161,,Solute,Saturated,,,1,,Mike Mozuch,"1-(3,4-dimethoxyphenyl)-2,3-dihydroxypropan-1-one",n/a,27562,bmse010092,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27562,bmse010092,1
1,lignin_cw_compound_161,natural abundance,,,1,lignin_cw_compound_161,,Solute,Saturated,,,1,,Mike Mozuch,"1-(3,4-dimethoxyphenyl)-2,3-dihydroxypropan-1-one",n/a,27563,bmse010092,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,27563,bmse010092,2
1,Erone diacetate,natural abundance,,,1,Erone-diacetate,,Solute,60,,,mg/ml,,Larry L. Landucci,Erone diacetate,n/a,27579,bmse010093,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27579,bmse010093,1
1,Erone diacetate,natural abundance,,,1,Erone-diacetate,,Solute,60,,,mg/ml,,Larry L. Landucci,Erone diacetate,n/a,27580,bmse010093,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27580,bmse010093,2
1,Veratrone acetate,natural abundance,,,1,Veratrone-acetate,,Solute,70,,,mg/ml,,Larry L. Landucci,Veratrone acetate,n/a,27596,bmse010094,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27596,bmse010094,1
1,Veratrone acetate,natural abundance,,,1,Veratrone-acetate,,Solute,70,,,mg/ml,,Larry L. Landucci,Veratrone acetate,n/a,27597,bmse010094,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27597,bmse010094,2
1,Veratrone acetate,natural abundance,,,1,Veratrone-acetate,,Solute,70,,,mg/ml,,Larry L. Landucci,Veratrone acetate,n/a,27598,bmse010094,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27598,bmse010094,3
1,Pinoresinol biphenyl,natural abundance,,,1,Pinoresinol-biphenyl,,Solute,30,,,mg/ml,,John Pew,Pinoresinol biphenyl,n/a,27616,bmse010095,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27616,bmse010095,1
1,Pinoresinol biphenyl,natural abundance,,,1,Pinoresinol-biphenyl,,Solute,30,,,mg/ml,,John Pew,Pinoresinol biphenyl,n/a,27617,bmse010095,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27617,bmse010095,2
1,Pinoresinol biphenyl,natural abundance,,,1,Pinoresinol-biphenyl,,Solute,30,,,mg/ml,,John Pew,Pinoresinol biphenyl,n/a,27618,bmse010095,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27618,bmse010095,3
1,Pinoresinol biphenyl acetate,natural abundance,,,1,Pinoresinol-biphenyl-acetate,,Solute,14,,,mg/ml,,John Pew,Pinoresinol biphenyl acetate,n/a,27636,bmse010096,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27636,bmse010096,1
1,Pinoresinol biphenyl acetate,natural abundance,,,1,Pinoresinol-biphenyl-acetate,,Solute,14,,,mg/ml,,John Pew,Pinoresinol biphenyl acetate,n/a,27637,bmse010096,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27637,bmse010096,2
1,Pinoresinol biphenyl acetate,natural abundance,,,1,Pinoresinol-biphenyl-acetate,,Solute,14,,,mg/ml,,John Pew,Pinoresinol biphenyl acetate,n/a,27638,bmse010096,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27638,bmse010096,3
1,Ethyl vanillin,natural abundance,,,1,Ethyl-vanillin,,Solute,80,,,mg/ml,,Mike Mozuch,Ethyl vanillin,n/a,27656,bmse010097,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27656,bmse010097,1
1,Ethyl vanillin,natural abundance,,,1,Ethyl-vanillin,,Solute,80,,,mg/ml,,Mike Mozuch,Ethyl vanillin,n/a,27657,bmse010097,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27657,bmse010097,2
1,Phenylcoumaran biphenyl acetate,natural abundance,,,1,Phenylcoumaran-biphenyl-acetate,,Solute,100,,,mg/ml,,John Pew,Phenylcoumaran biphenyl acetate,n/a,27673,bmse010098,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27673,bmse010098,1
1,Phenylcoumaran biphenyl acetate,natural abundance,,,1,Phenylcoumaran-biphenyl-acetate,,Solute,100,,,mg/ml,,John Pew,Phenylcoumaran biphenyl acetate,n/a,27674,bmse010098,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27674,bmse010098,2
1,Phenylcoumaran biphenyl acetate,natural abundance,,,1,Phenylcoumaran-biphenyl-acetate,,Solute,100,,,mg/ml,,John Pew,Phenylcoumaran biphenyl acetate,n/a,27675,bmse010098,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27675,bmse010098,3
1,Phenyl coumaran biphenyl,natural abundance,,,1,Phenyl-coumaran-biphenyl,,Solute,60,,,mg/ml,,John Pew,Phenyl coumaran biphenyl,n/a,27693,bmse010099,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27693,bmse010099,1
1,Phenyl coumaran biphenyl,natural abundance,,,1,Phenyl-coumaran-biphenyl,,Solute,60,,,mg/ml,,John Pew,Phenyl coumaran biphenyl,n/a,27694,bmse010099,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27694,bmse010099,2
1,Phenyl coumaran biphenyl,natural abundance,,,1,Phenyl-coumaran-biphenyl,,Solute,60,,,mg/ml,,John Pew,Phenyl coumaran biphenyl,n/a,27695,bmse010099,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27695,bmse010099,3
1,"1,2-diguaiacylpropane-1,3-diol",natural abundance,,,1,entity_1,,Solute,30,,,mg/ml,,Sally Ralph,"1,2-diguaiacylpropane-1,3-diol",n/a,27713,bmse010100,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27713,bmse010100,1
1,"1,2-diguaiacylpropane-1,3-diol",natural abundance,,,1,entity_1,,Solute,30,,,mg/ml,,Sally Ralph,"1,2-diguaiacylpropane-1,3-diol",n/a,27714,bmse010100,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27714,bmse010100,2
1,"1,2-diguaiacylpropane-1,3-diol",natural abundance,,,1,entity_1,,Solute,30,,,mg/ml,,Sally Ralph,"1,2-diguaiacylpropane-1,3-diol",n/a,27715,bmse010100,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27715,bmse010100,3
1,4-acetoxy-acetophenone,natural abundance,,,1,4-acetoxy-acetophenone,,Solute,100,,,mg/ml,,Jamie Milhaupt,4-acetoxy-acetophenone,n/a,27733,bmse010101,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27733,bmse010101,1
1,4-acetoxy-acetophenone,natural abundance,,,1,4-acetoxy-acetophenone,,Solute,100,,,mg/ml,,Jamie Milhaupt,4-acetoxy-acetophenone,n/a,27734,bmse010101,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27734,bmse010101,2
1,4-acetoxy-acetophenone,natural abundance,,,1,4-acetoxy-acetophenone,,Solute,100,,,mg/ml,,Jamie Milhaupt,4-acetoxy-acetophenone,n/a,27735,bmse010101,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27735,bmse010101,3
1,Vanillin acetate,natural abundance,,,1,Vanillin-acetate,,Solute,100,,,mg/ml,,Jamie Milhaupt,Vanillin acetate,n/a,27753,bmse010102,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27753,bmse010102,1
1,Vanillin acetate,natural abundance,,,1,Vanillin-acetate,,Solute,100,,,mg/ml,,Jamie Milhaupt,Vanillin acetate,n/a,27754,bmse010102,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27754,bmse010102,2
1,Vanillin acetate,natural abundance,,,1,Vanillin-acetate,,Solute,100,,,mg/ml,,Jamie Milhaupt,Vanillin acetate,n/a,27755,bmse010102,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27755,bmse010102,3
1,Syringic Acid Acetate,natural abundance,,,1,Syringic-Acid-Acetate,,Solute,50,,,mg/ml,,Jamie Milhaupt,Syringic Acid Acetate,n/a,27773,bmse010103,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27773,bmse010103,1
1,Syringic Acid Acetate,natural abundance,,,1,Syringic-Acid-Acetate,,Solute,50,,,mg/ml,,Jamie Milhaupt,Syringic Acid Acetate,n/a,27774,bmse010103,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27774,bmse010103,2
1,Syringic Acid Acetate,natural abundance,,,1,Syringic-Acid-Acetate,,Solute,50,,,mg/ml,,Jamie Milhaupt,Syringic Acid Acetate,n/a,27775,bmse010103,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27775,bmse010103,3
1,Guaiacol acetate,natural abundance,,,1,Guaiacol-acetate,,Solute,108,,,mg/ml,,Jamie Milhaupt,Guaiacol acetate,n/a,27793,bmse010104,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27793,bmse010104,1
1,Guaiacol acetate,natural abundance,,,1,Guaiacol-acetate,,Solute,108,,,mg/ml,,Jamie Milhaupt,Guaiacol acetate,n/a,27794,bmse010104,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27794,bmse010104,2
1,Guaiacol acetate,natural abundance,,,1,Guaiacol-acetate,,Solute,108,,,mg/ml,,Jamie Milhaupt,Guaiacol acetate,n/a,27795,bmse010104,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27795,bmse010104,3
1,Acetosyringone acetate,natural abundance,,,1,Acetosyringone-acetate,,Solute,100,,,mg/ml,,Jamie Milhaupt,Acetosyringone acetate,n/a,27813,bmse010105,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27813,bmse010105,1
1,Acetosyringone acetate,natural abundance,,,1,Acetosyringone-acetate,,Solute,100,,,mg/ml,,Jamie Milhaupt,Acetosyringone acetate,n/a,27814,bmse010105,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27814,bmse010105,2
1,Acetosyringone acetate,natural abundance,,,1,Acetosyringone-acetate,,Solute,100,,,mg/ml,,Jamie Milhaupt,Acetosyringone acetate,n/a,27815,bmse010105,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27815,bmse010105,3
1,Sinapic acid acetate,natural abundance,,,1,Sinapic-acid-acetate,,Solute,40,,,mg/ml,,John Ralph,Sinapic acid acetate,n/a,27833,bmse010106,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27833,bmse010106,1
1,Sinapic acid acetate,natural abundance,,,1,Sinapic-acid-acetate,,Solute,40,,,mg/ml,,John Ralph,Sinapic acid acetate,n/a,27834,bmse010106,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27834,bmse010106,2
1,Sinapic acid acetate,natural abundance,,,1,Sinapic-acid-acetate,,Solute,40,,,mg/ml,,John Ralph,Sinapic acid acetate,n/a,27835,bmse010106,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27835,bmse010106,3
1,4-acetoxy-3-methoxy methyl benzoate,natural abundance,,,1,4-acetoxy-3-methoxy-methyl-benzoate,,Solute,Saturated,,,1,,John Ralph Lab,4-acetoxy-3-methoxy methyl benzoate,n/a,27853,bmse010107,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27853,bmse010107,1
1,4-acetoxy-3-methoxy methyl benzoate,natural abundance,,,1,4-acetoxy-3-methoxy-methyl-benzoate,,Solute,Saturated,,,1,,John Ralph Lab,4-acetoxy-3-methoxy methyl benzoate,n/a,27854,bmse010107,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27854,bmse010107,2
1,4-acetoxy-3-methoxy methyl benzoate,natural abundance,,,1,4-acetoxy-3-methoxy-methyl-benzoate,,Solute,Saturated,,,1,,John Ralph Lab,4-acetoxy-3-methoxy methyl benzoate,n/a,27855,bmse010107,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27855,bmse010107,3
1,G-b-S-c-CA,natural abundance,,,1,G-b-S-c-CA,,Solute,14,,,mg/ml,,Susana Luque,G-b-S-c-CA,n/a,27873,bmse010108,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27873,bmse010108,1
1,G-b-S-c-CA,natural abundance,,,1,G-b-S-c-CA,,Solute,14,,,mg/ml,,Susana Luque,G-b-S-c-CA,n/a,27874,bmse010108,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27874,bmse010108,2
1,G-b-S-c-CA,natural abundance,,,1,G-b-S-c-CA,,Solute,14,,,mg/ml,,Susana Luque,G-b-S-c-CA,n/a,27875,bmse010108,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27875,bmse010108,3
1,G-b-S-c-CA (acetate),natural abundance,,,1,G-b-S-c-CA-(acetate),,Solute,16,,,mg/ml,,Larry L. Landucci,G-b-S-c-CA (acetate),n/a,27893,bmse010109,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27893,bmse010109,1
1,G-b-S-c-CA (acetate),natural abundance,,,1,G-b-S-c-CA-(acetate),,Solute,16,,,mg/ml,,Larry L. Landucci,G-b-S-c-CA (acetate),n/a,27894,bmse010109,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27894,bmse010109,2
1,G-b-S-c-CA (acetate),natural abundance,,,1,G-b-S-c-CA-(acetate),,Solute,16,,,mg/ml,,Larry L. Landucci,G-b-S-c-CA (acetate),n/a,27895,bmse010109,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27895,bmse010109,3
1,G-b-S-r-S,natural abundance,,,1,G-b-S-r-S,,Solute,68,,,mg/ml,,Susana Luque,G-b-S-r-S,n/a,27913,bmse010110,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27913,bmse010110,1
1,G-b-S-r-S,natural abundance,,,1,G-b-S-r-S,,Solute,68,,,mg/ml,,Susana Luque,G-b-S-r-S,n/a,27914,bmse010110,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27914,bmse010110,2
1,G-b-S-r-S,natural abundance,,,1,G-b-S-r-S,,Solute,68,,,mg/ml,,Susana Luque,G-b-S-r-S,n/a,27915,bmse010110,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27915,bmse010110,3
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28294,bmse010129,2
1,G-b-S-r-S (acetate),natural abundance,,,1,G-b-S-r-S-(acetate),,Solute,80,,,mg/ml,,Larry L. Landucci,G-b-S-r-S (acetate),n/a,27933,bmse010111,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27933,bmse010111,1
1,G-b-S-r-S (acetate),natural abundance,,,1,G-b-S-r-S-(acetate),,Solute,80,,,mg/ml,,Larry L. Landucci,G-b-S-r-S (acetate),n/a,27934,bmse010111,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27934,bmse010111,2
1,G-b-S-r-S (acetate),natural abundance,,,1,G-b-S-r-S-(acetate),,Solute,80,,,mg/ml,,Larry L. Landucci,G-b-S-r-S (acetate),n/a,27935,bmse010111,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27935,bmse010111,3
1,S-b-SA (acetate),natural abundance,,,1,S-b-SA-(acetate),,Solute,134,,,mg/ml,,Sally Ralph,S-b-SA (acetate),n/a,27953,bmse010112,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27953,bmse010112,1
1,S-b-SA (acetate),natural abundance,,,1,S-b-SA-(acetate),,Solute,134,,,mg/ml,,Sally Ralph,S-b-SA (acetate),n/a,27954,bmse010112,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27954,bmse010112,2
1,S-b-SA (acetate),natural abundance,,,1,S-b-SA-(acetate),,Solute,134,,,mg/ml,,Sally Ralph,S-b-SA (acetate),n/a,27955,bmse010112,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27955,bmse010112,3
1,S-b-CA (acetate),natural abundance,,,1,S-b-CA-(acetate),,Solute,30,,,mg/ml,,Sally Ralph,S-b-CA (acetate),n/a,27973,bmse010113,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27973,bmse010113,1
1,S-b-CA (acetate),natural abundance,,,1,S-b-CA-(acetate),,Solute,30,,,mg/ml,,Sally Ralph,S-b-CA (acetate),n/a,27974,bmse010113,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27974,bmse010113,2
1,S-b-CA (acetate),natural abundance,,,1,S-b-CA-(acetate),,Solute,30,,,mg/ml,,Sally Ralph,S-b-CA (acetate),n/a,27975,bmse010113,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27975,bmse010113,3
1,S-c-CA (acetate),natural abundance,,,1,S-c-CA-(acetate),,Solute,16,,,mg/ml,,Sally Ralph,S-c-CA (acetate),n/a,27993,bmse010114,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,27993,bmse010114,1
1,S-c-CA (acetate),natural abundance,,,1,S-c-CA-(acetate),,Solute,16,,,mg/ml,,Sally Ralph,S-c-CA (acetate),n/a,27994,bmse010114,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27994,bmse010114,2
1,S-c-CA (acetate),natural abundance,,,1,S-c-CA-(acetate),,Solute,16,,,mg/ml,,Sally Ralph,S-c-CA (acetate),n/a,27995,bmse010114,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,27995,bmse010114,3
1,G-b-SA acetate,natural abundance,,,1,G-b-SA-acetate,,Solute,32,,,mg/ml,,Sally Ralph,G-b-SA acetate,n/a,28013,bmse010115,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28013,bmse010115,1
1,G-b-SA acetate,natural abundance,,,1,G-b-SA-acetate,,Solute,32,,,mg/ml,,Sally Ralph,G-b-SA acetate,n/a,28014,bmse010115,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28014,bmse010115,2
1,G-b-SA acetate,natural abundance,,,1,G-b-SA-acetate,,Solute,32,,,mg/ml,,Sally Ralph,G-b-SA acetate,n/a,28015,bmse010115,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28015,bmse010115,3
1,"2,6-dimethoxyphenol acetate",natural abundance,,,1,entity_1,,Solute,Saturated,,,1,,John Ralph Lab,"2,6-dimethoxyphenol acetate",n/a,28033,bmse010116,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28033,bmse010116,1
1,"2,6-dimethoxyphenol acetate",natural abundance,,,1,entity_1,,Solute,Saturated,,,1,,John Ralph Lab,"2,6-dimethoxyphenol acetate",n/a,28034,bmse010116,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28034,bmse010116,2
1,"2,6-dimethoxyphenol acetate",natural abundance,,,1,entity_1,,Solute,Saturated,,,1,,John Ralph Lab,"2,6-dimethoxyphenol acetate",n/a,28035,bmse010116,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28035,bmse010116,3
1,phenol acetate,natural abundance,,,1,phenol-acetate,,Solute,108,,,mg/ml,,Jamie Milhaupt,phenol acetate,n/a,28053,bmse010117,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28053,bmse010117,1
1,phenol acetate,natural abundance,,,1,phenol-acetate,,Solute,108,,,mg/ml,,Jamie Milhaupt,phenol acetate,n/a,28054,bmse010117,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28054,bmse010117,2
1,phenol acetate,natural abundance,,,1,phenol-acetate,,Solute,108,,,mg/ml,,Jamie Milhaupt,phenol acetate,n/a,28055,bmse010117,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28055,bmse010117,3
1,lignin_cw_compound_191,natural abundance,,,1,lignin_cw_compound_191,,Solute,Saturated,,,1,,Jamie Milhaupt,"methyl (4-acetoxy-3,5-dimethoxy) benzoate",n/a,28073,bmse010118,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28073,bmse010118,1
1,lignin_cw_compound_191,natural abundance,,,1,lignin_cw_compound_191,,Solute,Saturated,,,1,,Jamie Milhaupt,"methyl (4-acetoxy-3,5-dimethoxy) benzoate",n/a,28074,bmse010118,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28074,bmse010118,2
1,lignin_cw_compound_191,natural abundance,,,1,lignin_cw_compound_191,,Solute,Saturated,,,1,,Jamie Milhaupt,"methyl (4-acetoxy-3,5-dimethoxy) benzoate",n/a,28075,bmse010118,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28075,bmse010118,3
1,lignin_cw_compound_192,natural abundance,,,1,lignin_cw_compound_192,,Solute,Saturated,,,1,,Jamie Milhaupt,4-acetoxy-3-methoxy benzoic acid,n/a,28093,bmse010119,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28093,bmse010119,1
1,lignin_cw_compound_192,natural abundance,,,1,lignin_cw_compound_192,,Solute,Saturated,,,1,,Jamie Milhaupt,4-acetoxy-3-methoxy benzoic acid,n/a,28094,bmse010119,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28094,bmse010119,2
1,lignin_cw_compound_192,natural abundance,,,1,lignin_cw_compound_192,,Solute,Saturated,,,1,,Jamie Milhaupt,4-acetoxy-3-methoxy benzoic acid,n/a,28095,bmse010119,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28095,bmse010119,3
1,lignin_cw_compound_193,natural abundance,,,1,lignin_cw_compound_193,,Solute,Saturated,,,1,,Larry L. Landucci,S-b-S-b-SA (acetate),n/a,28113,bmse010120,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28113,bmse010120,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28474,bmse010138,2
1,lignin_cw_compound_193,natural abundance,,,1,lignin_cw_compound_193,,Solute,Saturated,,,1,,Larry L. Landucci,S-b-S-b-SA (acetate),n/a,28114,bmse010120,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,28114,bmse010120,2
1,lignin_cw_compound_193,natural abundance,,,1,lignin_cw_compound_193,,Solute,Saturated,,,1,,Larry L. Landucci,S-b-S-b-SA (acetate),n/a,28115,bmse010120,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,28115,bmse010120,3
1,G-b-S-r-S-b-G,natural abundance,,,1,G-b-S-r-S-b-G,,Solute,16,,,mg/ml,,Susana Luque,G-b-S-r-S-b-G,n/a,28133,bmse010121,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28133,bmse010121,1
1,G-b-S-r-S-b-G,natural abundance,,,1,G-b-S-r-S-b-G,,Solute,16,,,mg/ml,,Susana Luque,G-b-S-r-S-b-G,n/a,28134,bmse010121,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28134,bmse010121,2
1,G-b-S-r-S-b-G,natural abundance,,,1,G-b-S-r-S-b-G,,Solute,16,,,mg/ml,,Susana Luque,G-b-S-r-S-b-G,n/a,28135,bmse010121,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28135,bmse010121,3
1,lignin_cw_compound_195,natural abundance,,,1,lignin_cw_compound_195,,Solute,Saturated,,,1,,Jamie Milhaupt,"1-(4-acetoxy-3,5-dimethoxyphenyl)-1-acetoxy ethane",n/a,28153,bmse010122,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28153,bmse010122,1
1,lignin_cw_compound_195,natural abundance,,,1,lignin_cw_compound_195,,Solute,Saturated,,,1,,Jamie Milhaupt,"1-(4-acetoxy-3,5-dimethoxyphenyl)-1-acetoxy ethane",n/a,28154,bmse010122,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28154,bmse010122,2
1,lignin_cw_compound_195,natural abundance,,,1,lignin_cw_compound_195,,Solute,Saturated,,,1,,Jamie Milhaupt,"1-(4-acetoxy-3,5-dimethoxyphenyl)-1-acetoxy ethane",n/a,28155,bmse010122,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28155,bmse010122,3
1,lignin_cw_compound_196,natural abundance,,,1,lignin_cw_compound_196,,Solute,Saturated,,,1,,Jamie Milhaupt,Acetylated Sinapic acid methyl ester,n/a,28173,bmse010123,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28173,bmse010123,1
1,lignin_cw_compound_196,natural abundance,,,1,lignin_cw_compound_196,,Solute,Saturated,,,1,,Jamie Milhaupt,Acetylated Sinapic acid methyl ester,n/a,28174,bmse010123,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28174,bmse010123,2
1,lignin_cw_compound_196,natural abundance,,,1,lignin_cw_compound_196,,Solute,Saturated,,,1,,Jamie Milhaupt,Acetylated Sinapic acid methyl ester,n/a,28175,bmse010123,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28175,bmse010123,3
1,G-b-S-r-S-b-G (acetate),natural abundance,,,1,G-b-S-r-S-b-G-(acetate),,Solute,22,,,mg/ml,,Susana Luque,G-b-S-r-S-b-G (acetate),n/a,28193,bmse010124,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28193,bmse010124,1
1,G-b-S-r-S-b-G (acetate),natural abundance,,,1,G-b-S-r-S-b-G-(acetate),,Solute,22,,,mg/ml,,Susana Luque,G-b-S-r-S-b-G (acetate),n/a,28194,bmse010124,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28194,bmse010124,2
1,G-b-S-r-S-b-G (acetate),natural abundance,,,1,G-b-S-r-S-b-G-(acetate),,Solute,22,,,mg/ml,,Susana Luque,G-b-S-r-S-b-G (acetate),n/a,28195,bmse010124,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28195,bmse010124,3
1,S-b-S-r-S,natural abundance,,,1,S-b-S-r-S,,Solute,20,,,mg/ml,,Susana Luque,S-b-S-r-S,n/a,28213,bmse010125,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28213,bmse010125,1
1,S-b-S-r-S,natural abundance,,,1,S-b-S-r-S,,Solute,20,,,mg/ml,,Susana Luque,S-b-S-r-S,n/a,28214,bmse010125,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28214,bmse010125,2
1,S-b-S-r-S,natural abundance,,,1,S-b-S-r-S,,Solute,20,,,mg/ml,,Susana Luque,S-b-S-r-S,n/a,28215,bmse010125,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28215,bmse010125,3
1,S-b-S-r-S (acetate),natural abundance,,,1,S-b-S-r-S-(acetate),,Solute,30,,,mg/ml,,Susana Luque,S-b-S-r-S (acetate),n/a,28233,bmse010126,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28233,bmse010126,1
1,S-b-S-r-S (acetate),natural abundance,,,1,S-b-S-r-S-(acetate),,Solute,30,,,mg/ml,,Susana Luque,S-b-S-r-S (acetate),n/a,28234,bmse010126,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28234,bmse010126,2
1,S-b-S-r-S (acetate),natural abundance,,,1,S-b-S-r-S-(acetate),,Solute,30,,,mg/ml,,Susana Luque,S-b-S-r-S (acetate),n/a,28235,bmse010126,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28235,bmse010126,3
1,Vanillyl alcohol diacetate,natural abundance,,,1,Vanillyl-alcohol-diacetate,,Solute,70,,,mg/ml,,Sally Ralph,Vanillyl alcohol diacetate,n/a,28253,bmse010127,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28253,bmse010127,1
1,Vanillyl alcohol diacetate,natural abundance,,,1,Vanillyl-alcohol-diacetate,,Solute,70,,,mg/ml,,Sally Ralph,Vanillyl alcohol diacetate,n/a,28254,bmse010127,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28254,bmse010127,2
1,Vanillyl alcohol diacetate,natural abundance,,,1,Vanillyl-alcohol-diacetate,,Solute,70,,,mg/ml,,Sally Ralph,Vanillyl alcohol diacetate,n/a,28255,bmse010127,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28255,bmse010127,3
1,Syringyl alcohol diacetate,natural abundance,,,1,Syringyl-alcohol-diacetate,,Solute,70,,,mg/ml,,Jamie Milhaupt,Syringyl alcohol diacetate,n/a,28273,bmse010128,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28273,bmse010128,1
1,Syringyl alcohol diacetate,natural abundance,,,1,Syringyl-alcohol-diacetate,,Solute,70,,,mg/ml,,Jamie Milhaupt,Syringyl alcohol diacetate,n/a,28274,bmse010128,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28274,bmse010128,2
1,Syringyl alcohol diacetate,natural abundance,,,1,Syringyl-alcohol-diacetate,,Solute,70,,,mg/ml,,Jamie Milhaupt,Syringyl alcohol diacetate,n/a,28275,bmse010128,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28275,bmse010128,3
1,lignin_cw_compound_202,natural abundance,,,1,lignin_cw_compound_202,,Solute,Saturated,,,1,,Jamie Milhaupt,1-(4-acetoxy-3-methoxyphenyl)-1-acetoxyethane,n/a,28293,bmse010129,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28293,bmse010129,1
1,lignin_cw_compound_202,natural abundance,,,1,lignin_cw_compound_202,,Solute,Saturated,,,1,,Jamie Milhaupt,1-(4-acetoxy-3-methoxyphenyl)-1-acetoxyethane,n/a,28294,bmse010129,2
1,lignin_cw_compound_202,natural abundance,,,1,lignin_cw_compound_202,,Solute,Saturated,,,1,,Jamie Milhaupt,1-(4-acetoxy-3-methoxyphenyl)-1-acetoxyethane,n/a,28295,bmse010129,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28295,bmse010129,3
1,4-methoxy benzaldehyde,natural abundance,,,1,4-methoxy-benzaldehyde,,Solute,120,,,mg/ml,,Aldrich,4-methoxy benzaldehyde,n/a,28313,bmse010130,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28313,bmse010130,1
1,4-methoxy benzaldehyde,natural abundance,,,1,4-methoxy-benzaldehyde,,Solute,120,,,mg/ml,,Aldrich,4-methoxy benzaldehyde,n/a,28314,bmse010130,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28314,bmse010130,2
1,4-methoxy benzaldehyde,natural abundance,,,1,4-methoxy-benzaldehyde,,Solute,120,,,mg/ml,,Aldrich,4-methoxy benzaldehyde,n/a,28315,bmse010130,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28315,bmse010130,3
1,lignin_cw_compound_204,natural abundance,,,1,lignin_cw_compound_204,,Solute,Saturated,,,1,,Jamie Milhaupt,"1-(3,4-dimethoxyphenyl)-1-acetoxyethane",n/a,28333,bmse010131,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28333,bmse010131,1
1,lignin_cw_compound_204,natural abundance,,,1,lignin_cw_compound_204,,Solute,Saturated,,,1,,Jamie Milhaupt,"1-(3,4-dimethoxyphenyl)-1-acetoxyethane",n/a,28334,bmse010131,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28334,bmse010131,2
1,lignin_cw_compound_204,natural abundance,,,1,lignin_cw_compound_204,,Solute,Saturated,,,1,,Jamie Milhaupt,"1-(3,4-dimethoxyphenyl)-1-acetoxyethane",n/a,28335,bmse010131,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28335,bmse010131,3
1,lignin_cw_compound_205,natural abundance,,,1,lignin_cw_compound_205,,Solute,Saturated,,,1,,Jamie Milhaupt,4-methoxybenzyl alcohol acetate,n/a,28353,bmse010132,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28353,bmse010132,1
1,lignin_cw_compound_205,natural abundance,,,1,lignin_cw_compound_205,,Solute,Saturated,,,1,,Jamie Milhaupt,4-methoxybenzyl alcohol acetate,n/a,28354,bmse010132,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28354,bmse010132,2
1,lignin_cw_compound_205,natural abundance,,,1,lignin_cw_compound_205,,Solute,Saturated,,,1,,Jamie Milhaupt,4-methoxybenzyl alcohol acetate,n/a,28355,bmse010132,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28355,bmse010132,3
1,Syringaldehyde acetate,natural abundance,,,1,Syringaldehyde-acetate,,Solute,84,,,mg/ml,,Jamie Milhaupt,Syringaldehyde acetate,n/a,28373,bmse010133,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28373,bmse010133,1
1,Syringaldehyde acetate,natural abundance,,,1,Syringaldehyde-acetate,,Solute,84,,,mg/ml,,Jamie Milhaupt,Syringaldehyde acetate,n/a,28374,bmse010133,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28374,bmse010133,2
1,Syringaldehyde acetate,natural abundance,,,1,Syringaldehyde-acetate,,Solute,84,,,mg/ml,,Jamie Milhaupt,Syringaldehyde acetate,n/a,28375,bmse010133,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28375,bmse010133,3
1,4-Acetoxy benzaldehyde,natural abundance,,,1,4-Acetoxy-benzaldehyde,,Solute,84,,,mg/ml,,Jamie Milhaupt,4-Acetoxy benzaldehyde,n/a,28393,bmse010134,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28393,bmse010134,1
1,4-Acetoxy benzaldehyde,natural abundance,,,1,4-Acetoxy-benzaldehyde,,Solute,84,,,mg/ml,,Jamie Milhaupt,4-Acetoxy benzaldehyde,n/a,28394,bmse010134,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28394,bmse010134,2
1,4-Acetoxy benzaldehyde,natural abundance,,,1,4-Acetoxy-benzaldehyde,,Solute,84,,,mg/ml,,Jamie Milhaupt,4-Acetoxy benzaldehyde,n/a,28395,bmse010134,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28395,bmse010134,3
1,4-Acetoxy benzoic acid,natural abundance,,,1,4-Acetoxy-benzoic-acid,,Solute,54,,,mg/ml,,Jamie Milhaupt,4-Acetoxy benzoic acid,n/a,28413,bmse010135,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28413,bmse010135,1
1,4-Acetoxy benzoic acid,natural abundance,,,1,4-Acetoxy-benzoic-acid,,Solute,54,,,mg/ml,,Jamie Milhaupt,4-Acetoxy benzoic acid,n/a,28414,bmse010135,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28414,bmse010135,2
1,4-Acetoxy benzoic acid,natural abundance,,,1,4-Acetoxy-benzoic-acid,,Solute,54,,,mg/ml,,Jamie Milhaupt,4-Acetoxy benzoic acid,n/a,28415,bmse010135,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28415,bmse010135,3
1,4-Methoxy benzyl alcohol,natural abundance,,,1,4-Methoxy-benzyl-alcohol,,Solute,84,,,mg/ml,,Jamie Milhaupt,4-Methoxy benzyl alcohol,n/a,28433,bmse010136,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28433,bmse010136,1
1,4-Methoxy benzyl alcohol,natural abundance,,,1,4-Methoxy-benzyl-alcohol,,Solute,84,,,mg/ml,,Jamie Milhaupt,4-Methoxy benzyl alcohol,n/a,28434,bmse010136,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28434,bmse010136,2
1,4-Methoxy benzyl alcohol,natural abundance,,,1,4-Methoxy-benzyl-alcohol,,Solute,84,,,mg/ml,,Jamie Milhaupt,4-Methoxy benzyl alcohol,n/a,28435,bmse010136,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28435,bmse010136,3
1,lignin_cw_compound_210,natural abundance,,,1,lignin_cw_compound_210,,Solute,Saturated,,,1,,Jamie Milhaupt,1-(4-acetoxyphenyl)-1-acetoxy ethane,n/a,28453,bmse010137,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28453,bmse010137,1
1,lignin_cw_compound_210,natural abundance,,,1,lignin_cw_compound_210,,Solute,Saturated,,,1,,Jamie Milhaupt,1-(4-acetoxyphenyl)-1-acetoxy ethane,n/a,28454,bmse010137,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28454,bmse010137,2
1,lignin_cw_compound_210,natural abundance,,,1,lignin_cw_compound_210,,Solute,Saturated,,,1,,Jamie Milhaupt,1-(4-acetoxyphenyl)-1-acetoxy ethane,n/a,28455,bmse010137,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28455,bmse010137,3
1,Sinapyl alcohol diacetate,natural abundance,,,1,Sinapyl-alcohol-diacetate,,Solute,40,,,mg/ml,,Jamie Milhaupt,Sinapyl alcohol diacetate,n/a,28473,bmse010138,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28473,bmse010138,1
1,Sinapyl alcohol diacetate,natural abundance,,,1,Sinapyl-alcohol-diacetate,,Solute,40,,,mg/ml,,Jamie Milhaupt,Sinapyl alcohol diacetate,n/a,28474,bmse010138,2
1,Sinapyl alcohol diacetate,natural abundance,,,1,Sinapyl-alcohol-diacetate,,Solute,40,,,mg/ml,,Jamie Milhaupt,Sinapyl alcohol diacetate,n/a,28475,bmse010138,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28475,bmse010138,3
1,lignin_cw_compound_212,natural abundance,,,1,lignin_cw_compound_212,,Solute,Saturated,,,1,,Tracey Duch,Syringylgycerol-B-vanillyl alcohol ether,n/a,28493,bmse010139,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28493,bmse010139,1
1,lignin_cw_compound_212,natural abundance,,,1,lignin_cw_compound_212,,Solute,Saturated,,,1,,Tracey Duch,Syringylgycerol-B-vanillyl alcohol ether,n/a,28494,bmse010139,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28494,bmse010139,2
1,lignin_cw_compound_212,natural abundance,,,1,lignin_cw_compound_212,,Solute,Saturated,,,1,,Tracey Duch,Syringylgycerol-B-vanillyl alcohol ether,n/a,28495,bmse010139,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28495,bmse010139,3
1,lignin_cw_compound_213,natural abundance,,,1,lignin_cw_compound_213,,Solute,Saturated,,,1,,Tracey Duch,Syringylgycerol-B-vanillyl alcohol ether tetra-acetate,n/a,28513,bmse010140,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28513,bmse010140,1
1,lignin_cw_compound_213,natural abundance,,,1,lignin_cw_compound_213,,Solute,Saturated,,,1,,Tracey Duch,Syringylgycerol-B-vanillyl alcohol ether tetra-acetate,n/a,28514,bmse010140,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28514,bmse010140,2
1,lignin_cw_compound_213,natural abundance,,,1,lignin_cw_compound_213,,Solute,Saturated,,,1,,Tracey Duch,Syringylgycerol-B-vanillyl alcohol ether tetra-acetate,n/a,28515,bmse010140,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28515,bmse010140,3
1,lignin_cw_compound_214,natural abundance,,,1,lignin_cw_compound_214,,Solute,Saturated,,,1,,Sally Ralph,Guaiacylglycerol-B-guaiacyl ether acetate,n/a,28533,bmse010141,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28533,bmse010141,1
1,lignin_cw_compound_214,natural abundance,,,1,lignin_cw_compound_214,,Solute,Saturated,,,1,,Sally Ralph,Guaiacylglycerol-B-guaiacyl ether acetate,n/a,28534,bmse010141,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28534,bmse010141,2
1,lignin_cw_compound_214,natural abundance,,,1,lignin_cw_compound_214,,Solute,Saturated,,,1,,Sally Ralph,Guaiacylglycerol-B-guaiacyl ether acetate,n/a,28535,bmse010141,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28535,bmse010141,3
1,p-Methoxy cinnamaldehyde,natural abundance,,,1,p-Methoxy-cinnamaldehyde,,Solute,100,,,mg/ml,,John Pew,p-Methoxy cinnamaldehyde,n/a,28553,bmse010142,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28553,bmse010142,1
1,p-Methoxy cinnamaldehyde,natural abundance,,,1,p-Methoxy-cinnamaldehyde,,Solute,100,,,mg/ml,,John Pew,p-Methoxy cinnamaldehyde,n/a,28554,bmse010142,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28554,bmse010142,2
1,p-Methoxy cinnamaldehyde,natural abundance,,,1,p-Methoxy-cinnamaldehyde,,Solute,100,,,mg/ml,,John Pew,p-Methoxy cinnamaldehyde,n/a,28555,bmse010142,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28555,bmse010142,3
1,G-b-G-c-CA (acetate),natural abundance,,,1,G-b-G-c-CA-(acetate),,Solute,Saturated,,,mg/ml,,Sally Ralph,G-b-G-c-CA (acetate),n/a,28573,bmse010143,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28573,bmse010143,1
1,G-b-G-c-CA (acetate),natural abundance,,,1,G-b-G-c-CA-(acetate),,Solute,Saturated,,,mg/ml,,Sally Ralph,G-b-G-c-CA (acetate),n/a,28574,bmse010143,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28574,bmse010143,2
1,G-b-G-c-CA (acetate),natural abundance,,,1,G-b-G-c-CA-(acetate),,Solute,Saturated,,,mg/ml,,Sally Ralph,G-b-G-c-CA (acetate),n/a,28575,bmse010143,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28575,bmse010143,3
1,lignin_cw_compound_217,natural abundance,,,1,lignin_cw_compound_217,,Solute,Saturated,,,1,,Tracey Duch,"3-(4-hydroxy-3-methoxyphenyl)-2-[2,6-dimethoxyphenoxy]propan-1-ol",n/a,28593,bmse010144,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28593,bmse010144,1
1,lignin_cw_compound_217,natural abundance,,,1,lignin_cw_compound_217,,Solute,Saturated,,,1,,Tracey Duch,"3-(4-hydroxy-3-methoxyphenyl)-2-[2,6-dimethoxyphenoxy]propan-1-ol",n/a,28594,bmse010144,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28594,bmse010144,2
1,lignin_cw_compound_217,natural abundance,,,1,lignin_cw_compound_217,,Solute,Saturated,,,1,,Tracey Duch,"3-(4-hydroxy-3-methoxyphenyl)-2-[2,6-dimethoxyphenoxy]propan-1-ol",n/a,28595,bmse010144,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28595,bmse010144,3
1,lignin_cw_compound_218,natural abundance,,,1,lignin_cw_compound_218,,Solute,Saturated,,,1,,Tracey Duch,"Acetic acid 3-(4-acetoxy-3-methoxyphenyl)-2-[2,6-dimethoxyphenoxy] propyl ester",n/a,28613,bmse010145,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28613,bmse010145,1
1,lignin_cw_compound_218,natural abundance,,,1,lignin_cw_compound_218,,Solute,Saturated,,,1,,Tracey Duch,"Acetic acid 3-(4-acetoxy-3-methoxyphenyl)-2-[2,6-dimethoxyphenoxy] propyl ester",n/a,28614,bmse010145,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28614,bmse010145,2
1,lignin_cw_compound_218,natural abundance,,,1,lignin_cw_compound_218,,Solute,Saturated,,,1,,Tracey Duch,"Acetic acid 3-(4-acetoxy-3-methoxyphenyl)-2-[2,6-dimethoxyphenoxy] propyl ester",n/a,28615,bmse010145,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28615,bmse010145,3
1,p-Methoxy coumaryl alcohol,natural abundance,,,1,p-Methoxy-coumaryl-alcohol,,Solute,110,,,mg/ml,,Sally Ralph,p-Methoxy coumaryl alcohol,n/a,28633,bmse010146,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28633,bmse010146,1
1,p-Methoxy coumaryl alcohol,natural abundance,,,1,p-Methoxy-coumaryl-alcohol,,Solute,110,,,mg/ml,,Sally Ralph,p-Methoxy coumaryl alcohol,n/a,28634,bmse010146,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28634,bmse010146,2
1,p-Methoxy coumaryl alcohol,natural abundance,,,1,p-Methoxy-coumaryl-alcohol,,Solute,110,,,mg/ml,,Sally Ralph,p-Methoxy coumaryl alcohol,n/a,28635,bmse010146,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28635,bmse010146,3
1,p-Methoxy coumaryl alcohol acetate,natural abundance,,,1,p-Methoxy-coumaryl-alcohol-acetate,,Solute,60,,,mg/ml,,Sally Ralph,p-Methoxy coumaryl alcohol acetate,n/a,28653,bmse010147,1
1,p-Methoxy coumaryl alcohol acetate,natural abundance,,,1,p-Methoxy-coumaryl-alcohol-acetate,,Solute,60,,,mg/ml,,Sally Ralph,p-Methoxy coumaryl alcohol acetate,n/a,28654,bmse010147,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28654,bmse010147,2
1,p-Methoxy coumaryl alcohol acetate,natural abundance,,,1,p-Methoxy-coumaryl-alcohol-acetate,,Solute,60,,,mg/ml,,Sally Ralph,p-Methoxy coumaryl alcohol acetate,n/a,28655,bmse010147,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28655,bmse010147,3
1,V-c-CA,natural abundance,,,1,V-c-CA,,Solute,102,,,mg/ml,,Sally Ralph,V-c-CA,n/a,28673,bmse010148,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28673,bmse010148,1
1,V-c-CA,natural abundance,,,1,V-c-CA,,Solute,102,,,mg/ml,,Sally Ralph,V-c-CA,n/a,28674,bmse010148,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28674,bmse010148,2
1,V-c-CA,natural abundance,,,1,V-c-CA,,Solute,102,,,mg/ml,,Sally Ralph,V-c-CA,n/a,28675,bmse010148,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28675,bmse010148,3
1,4-hydroxy cinnamyl alcohol diacetate,natural abundance,,,1,Coumaryl-alcohol-acetate,,Solute,Saturated,,,1,,John Ralph Lab,4-hydroxy cinnamyl alcohol diacetate,n/a,28693,bmse010149,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28693,bmse010149,1
1,4-hydroxy cinnamyl alcohol diacetate,natural abundance,,,1,Coumaryl-alcohol-acetate,,Solute,Saturated,,,1,,John Ralph Lab,4-hydroxy cinnamyl alcohol diacetate,n/a,28694,bmse010149,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28694,bmse010149,2
1,4-hydroxy cinnamyl alcohol diacetate,natural abundance,,,1,Coumaryl-alcohol-acetate,,Solute,Saturated,,,1,,John Ralph Lab,4-hydroxy cinnamyl alcohol diacetate,n/a,28695,bmse010149,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28695,bmse010149,3
1,4-acetoxy cinnamaldehyde,natural abundance,,,1,4-acetoxy-cinnamaldehyde,,Solute,54,,,mg/ml,,Sally Ralph,4-acetoxy cinnamaldehyde,n/a,28713,bmse010150,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28713,bmse010150,1
1,4-acetoxy cinnamaldehyde,natural abundance,,,1,4-acetoxy-cinnamaldehyde,,Solute,54,,,mg/ml,,Sally Ralph,4-acetoxy cinnamaldehyde,n/a,28714,bmse010150,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28714,bmse010150,2
1,4-acetoxy cinnamaldehyde,natural abundance,,,1,4-acetoxy-cinnamaldehyde,,Solute,54,,,mg/ml,,Sally Ralph,4-acetoxy cinnamaldehyde,n/a,28715,bmse010150,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28715,bmse010150,3
1,"S-b-G-5,5-G-b-S (A = CH2)",natural abundance,,,1,entity_1,,Solute,88,,,mg/ml,,Sally Ralph,"S-b-G-5,5-G-b-S (A = CH2)",n/a,28733,bmse010151,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28733,bmse010151,1
1,"S-b-G-5,5-G-b-S (A = CH2)",natural abundance,,,1,entity_1,,Solute,88,,,mg/ml,,Sally Ralph,"S-b-G-5,5-G-b-S (A = CH2)",n/a,28734,bmse010151,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28734,bmse010151,2
1,"S-b-G-5,5-G-b-S (A = CH2)",natural abundance,,,1,entity_1,,Solute,88,,,mg/ml,,Sally Ralph,"S-b-G-5,5-G-b-S (A = CH2)",n/a,28735,bmse010151,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28735,bmse010151,3
1,H-b-S,natural abundance,,,1,H-b-S,,Solute,36,,,mg/ml,,Sally Ralph,H-b-S,n/a,28753,bmse010152,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28753,bmse010152,1
1,H-b-S,natural abundance,,,1,H-b-S,,Solute,36,,,mg/ml,,Sally Ralph,H-b-S,n/a,28754,bmse010152,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28754,bmse010152,2
1,H-b-S,natural abundance,,,1,H-b-S,,Solute,36,,,mg/ml,,Sally Ralph,H-b-S,n/a,28755,bmse010152,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28755,bmse010152,3
1,G-bt-S-bt-G,natural abundance,,,1,G-bt-S-bt-G,,Solute,60,,,mg/ml,,Sally Ralph,G-bt-S-bt-G,n/a,28773,bmse010153,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28773,bmse010153,1
1,G-bt-S-bt-G,natural abundance,,,1,G-bt-S-bt-G,,Solute,60,,,mg/ml,,Sally Ralph,G-bt-S-bt-G,n/a,28774,bmse010153,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28774,bmse010153,2
1,G-bt-S-bt-G,natural abundance,,,1,G-bt-S-bt-G,,Solute,60,,,mg/ml,,Sally Ralph,G-bt-S-bt-G,n/a,28775,bmse010153,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28775,bmse010153,3
1,S-b-S,natural abundance,,,1,S-b-S,,Solute,70,,,mg/ml,,Larry L. Landucci,S-b-S,n/a,28793,bmse010154,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28793,bmse010154,1
1,S-b-S,natural abundance,,,1,S-b-S,,Solute,70,,,mg/ml,,Larry L. Landucci,S-b-S,n/a,28794,bmse010154,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28794,bmse010154,2
1,S-b-S,natural abundance,,,1,S-b-S,,Solute,70,,,mg/ml,,Larry L. Landucci,S-b-S,n/a,28795,bmse010154,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28795,bmse010154,3
1,S-b-S,natural abundance,,,1,S-b-S,,Solute,36,,,mg/ml,,Sally Ralph,S-b-S,n/a,28813,bmse010155,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28813,bmse010155,1
1,S-b-S,natural abundance,,,1,S-b-S,,Solute,36,,,mg/ml,,Sally Ralph,S-b-S,n/a,28814,bmse010155,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28814,bmse010155,2
1,S-b-S,natural abundance,,,1,S-b-S,,Solute,36,,,mg/ml,,Sally Ralph,S-b-S,n/a,28815,bmse010155,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28815,bmse010155,3
1,cis-coniferyl alcohol,natural abundance,,,1,cis-coniferyl-alcohol,,Solute,20,,,mg/ml,,John Ralph,cis-coniferyl alcohol,n/a,28833,bmse010156,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28833,bmse010156,1
1,cis-coniferyl alcohol,natural abundance,,,1,cis-coniferyl-alcohol,,Solute,20,,,mg/ml,,John Ralph,cis-coniferyl alcohol,n/a,28834,bmse010156,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28834,bmse010156,2
1,cis-coniferyl alcohol,natural abundance,,,1,cis-coniferyl-alcohol,,Solute,20,,,mg/ml,,John Ralph,cis-coniferyl alcohol,n/a,28835,bmse010156,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28835,bmse010156,3
1,G-b-S,natural abundance,,,1,G-b-S,,Solute,110,,,mg/ml,,Sally Ralph,G-b-S,n/a,28853,bmse010157,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28853,bmse010157,1
1,G-b-S,natural abundance,,,1,G-b-S,,Solute,110,,,mg/ml,,Sally Ralph,G-b-S,n/a,28854,bmse010157,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28854,bmse010157,2
1,G-b-S,natural abundance,,,1,G-b-S,,Solute,110,,,mg/ml,,Sally Ralph,G-b-S,n/a,28855,bmse010157,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28855,bmse010157,3
1,G-b1-G,natural abundance,,,1,G-b1-G,,Solute,Saturated,,,mg/ml,,Shawna Lemke,G-b1-G,n/a,28873,bmse010158,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28873,bmse010158,1
1,G-b1-G,natural abundance,,,1,G-b1-G,,Solute,Saturated,,,mg/ml,,Shawna Lemke,G-b1-G,n/a,28874,bmse010158,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28874,bmse010158,2
1,G-b1-G,natural abundance,,,1,G-b1-G,,Solute,Saturated,,,mg/ml,,Shawna Lemke,G-b1-G,n/a,28875,bmse010158,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28875,bmse010158,3
1,G-c-G,natural abundance,,,1,G-c-G,,Solute,62,,,mg/ml,,Sally Ralph,G-c-G,n/a,28893,bmse010159,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28893,bmse010159,1
1,G-c-G,natural abundance,,,1,G-c-G,,Solute,62,,,mg/ml,,Sally Ralph,G-c-G,n/a,28894,bmse010159,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28894,bmse010159,2
1,G-c-G,natural abundance,,,1,G-c-G,,Solute,62,,,mg/ml,,Sally Ralph,G-c-G,n/a,28895,bmse010159,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28895,bmse010159,3
1,S-b-G-b1-G,natural abundance,,,1,S-b-G-b1-G,,Solute,140,,,mg/ml,,Sally Ralph,S-b-G-b1-G,n/a,28913,bmse010160,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28913,bmse010160,1
1,S-b-G-b1-G,natural abundance,,,1,S-b-G-b1-G,,Solute,140,,,mg/ml,,Sally Ralph,S-b-G-b1-G,n/a,28914,bmse010160,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28914,bmse010160,2
1,S-b-G-b1-G,natural abundance,,,1,S-b-G-b1-G,,Solute,140,,,mg/ml,,Sally Ralph,S-b-G-b1-G,n/a,28915,bmse010160,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28915,bmse010160,3
1,G-a-G-b-G,natural abundance,,,1,G-a-G-b-G,,Solute,66,,,mg/ml,,Sally Ralph,G-a-G-b-G,n/a,28933,bmse010161,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28933,bmse010161,1
1,G-a-G-b-G,natural abundance,,,1,G-a-G-b-G,,Solute,66,,,mg/ml,,Sally Ralph,G-a-G-b-G,n/a,28934,bmse010161,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28934,bmse010161,2
1,G-a-G-b-G,natural abundance,,,1,G-a-G-b-G,,Solute,66,,,mg/ml,,Sally Ralph,G-a-G-b-G,n/a,28935,bmse010161,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28935,bmse010161,3
1,H-c-G,natural abundance,,,1,H-c-G,,Solute,4,,,mg/ml,,Sally Ralph,H-c-G,n/a,28953,bmse010162,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28953,bmse010162,1
1,H-c-G,natural abundance,,,1,H-c-G,,Solute,4,,,mg/ml,,Sally Ralph,H-c-G,n/a,28954,bmse010162,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28954,bmse010162,2
1,H-c-G,natural abundance,,,1,H-c-G,,Solute,4,,,mg/ml,,Sally Ralph,H-c-G,n/a,28955,bmse010162,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28955,bmse010162,3
1,lignin_cw_compound_246,natural abundance,,,1,lignin_cw_compound_246,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_246,n/a,28973,bmse010163,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28973,bmse010163,1
1,lignin_cw_compound_246,natural abundance,,,1,lignin_cw_compound_246,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_246,n/a,28974,bmse010163,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28974,bmse010163,2
1,lignin_cw_compound_246,natural abundance,,,1,lignin_cw_compound_246,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_246,n/a,28975,bmse010163,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28975,bmse010163,3
1,lignin_cw_compound_247,natural abundance,,,1,lignin_cw_compound_247,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_247,n/a,28993,bmse010164,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,28993,bmse010164,1
1,lignin_cw_compound_247,natural abundance,,,1,lignin_cw_compound_247,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_247,n/a,28994,bmse010164,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28994,bmse010164,2
1,lignin_cw_compound_247,natural abundance,,,1,lignin_cw_compound_247,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_247,n/a,28995,bmse010164,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,28995,bmse010164,3
1,G-b-S-b-S,natural abundance,,,1,G-b-S-b-S,,Solute,60,,,mg/ml,,Sally Ralph,G-b-S-b-S,n/a,29013,bmse010165,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29013,bmse010165,1
1,G-b-S-b-S,natural abundance,,,1,G-b-S-b-S,,Solute,60,,,mg/ml,,Sally Ralph,G-b-S-b-S,n/a,29014,bmse010165,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29014,bmse010165,2
1,G-b-S-b-S,natural abundance,,,1,G-b-S-b-S,,Solute,60,,,mg/ml,,Sally Ralph,G-b-S-b-S,n/a,29015,bmse010165,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29015,bmse010165,3
1,lignin_cw_compound_251,natural abundance,,,1,lignin_cw_compound_251,,Solute,Saturated,,,1,,Larry L. Landucci,lignin_cw_compound_251,n/a,29033,bmse010166,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29033,bmse010166,1
1,lignin_cw_compound_253,natural abundance,,,1,lignin_cw_compound_253,,Solute,Saturated,,,1,,Larry L. Landucci,lignin_cw_compound_253,n/a,29047,bmse010167,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29047,bmse010167,1
1,lignin_cw_compound_255,natural abundance,,,1,lignin_cw_compound_255,,Solute,Saturated,,,1,,Larry L. Landucci,lignin_cw_compound_255,n/a,29061,bmse010168,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29061,bmse010168,1
1,lignin_cw_compound_256,natural abundance,,,1,lignin_cw_compound_256,,Solute,Saturated,,,1,,Larry L. Landucci,lignin_cw_compound_256,n/a,29075,bmse010169,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29075,bmse010169,1
1,lignin_cw_compound_257,natural abundance,,,1,lignin_cw_compound_257,,Solute,Saturated,,,1,,Larry L. Landucci,lignin_cw_compound_257,n/a,29089,bmse010170,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29089,bmse010170,1
1,Vanillin-a-G-b-CA,natural abundance,,,1,Vanillin-a-G-b-CA,,Solute,6,,,mg/ml,,Sally Ralph,Vanillin-a-G-b-CA,n/a,29103,bmse010171,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29103,bmse010171,1
1,Vanillin-a-G-b-CA,natural abundance,,,1,Vanillin-a-G-b-CA,,Solute,6,,,mg/ml,,Sally Ralph,Vanillin-a-G-b-CA,n/a,29104,bmse010171,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29104,bmse010171,2
1,lignin_cw_compound_260,natural abundance,,,1,lignin_cw_compound_260,,Solute,Saturated,,,1,,Larry L. Landucci,lignin_cw_compound_260,n/a,29120,bmse010172,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29120,bmse010172,1
1,lignin_cw_compound_260,natural abundance,,,1,lignin_cw_compound_260,,Solute,Saturated,,,1,,Larry L. Landucci,lignin_cw_compound_260,n/a,29121,bmse010172,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29121,bmse010172,2
1,lignin_cw_compound_260,natural abundance,,,1,lignin_cw_compound_260,,Solute,Saturated,,,1,,Larry L. Landucci,lignin_cw_compound_260,n/a,29122,bmse010172,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29122,bmse010172,3
1,S-b(t)-G-b(e)-S5,natural abundance,,,1,S-b(t)-G-b(e)-S5,,Solute,60,,,mg/ml,,Sally Ralph,S-b(t)-G-b(e)-S5,n/a,29140,bmse010173,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29140,bmse010173,1
1,S-b(t)-G-b(e)-S5,natural abundance,,,1,S-b(t)-G-b(e)-S5,,Solute,60,,,mg/ml,,Sally Ralph,S-b(t)-G-b(e)-S5,n/a,29141,bmse010173,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29141,bmse010173,2
1,S-b(t)-G-b(e)-S5,natural abundance,,,1,S-b(t)-G-b(e)-S5,,Solute,60,,,mg/ml,,Sally Ralph,S-b(t)-G-b(e)-S5,n/a,29142,bmse010173,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29142,bmse010173,3
1,lignin_cw_compound_264,natural abundance,,,1,lignin_cw_compound_264,,Solute,Saturated,,,1,,Irwin A. Pearl,"alpha,4-dihydroxy-3-methoxypropiophenone",n/a,29160,bmse010174,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29160,bmse010174,1
1,lignin_cw_compound_264,natural abundance,,,1,lignin_cw_compound_264,,Solute,Saturated,,,1,,Irwin A. Pearl,"alpha,4-dihydroxy-3-methoxypropiophenone",n/a,29161,bmse010174,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29161,bmse010174,2
1,lignin_cw_compound_264,natural abundance,,,1,lignin_cw_compound_264,,Solute,Saturated,,,1,,Irwin A. Pearl,"alpha,4-dihydroxy-3-methoxypropiophenone",n/a,29162,bmse010174,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29162,bmse010174,3
1,lignin_cw_compound_265,natural abundance,,,1,lignin_cw_compound_265,,Solute,Saturated,,,1,,Irwin A. Pearl,"alpha,4-diacetoxy-3-methoxypropiophenone",n/a,29180,bmse010175,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29180,bmse010175,1
1,lignin_cw_compound_265,natural abundance,,,1,lignin_cw_compound_265,,Solute,Saturated,,,1,,Irwin A. Pearl,"alpha,4-diacetoxy-3-methoxypropiophenone",n/a,29181,bmse010175,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29181,bmse010175,2
1,lignin_cw_compound_265,natural abundance,,,1,lignin_cw_compound_265,,Solute,Saturated,,,1,,Irwin A. Pearl,"alpha,4-diacetoxy-3-methoxypropiophenone",n/a,29182,bmse010175,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29182,bmse010175,3
1,S-a-S-b-S,natural abundance,,,1,S-a-S-b-S,,Solute,6,,,mg/ml,,Sally Ralph,S-a-S-b-S,n/a,29200,bmse010176,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29200,bmse010176,1
1,S-a-S-b-S,natural abundance,,,1,S-a-S-b-S,,Solute,6,,,mg/ml,,Sally Ralph,S-a-S-b-S,n/a,29201,bmse010176,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29201,bmse010176,2
1,S-a-S-b-S,natural abundance,,,1,S-a-S-b-S,,Solute,6,,,mg/ml,,Sally Ralph,S-a-S-b-S,n/a,29202,bmse010176,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29202,bmse010176,3
1,lignin_cw_compound_267,natural abundance,,,1,lignin_cw_compound_267,,Solute,Saturated,,,1,,Larry L. Landucci,lignin_cw_compound_267,n/a,29220,bmse010177,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29220,bmse010177,1
1,lignin_cw_compound_267,natural abundance,,,1,lignin_cw_compound_267,,Solute,Saturated,,,1,,Larry L. Landucci,lignin_cw_compound_267,n/a,29221,bmse010177,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29221,bmse010177,2
1,H-b-H5e,natural abundance,,,1,H-b-H5e,,Solute,48,,,mg/ml,,Sally Ralph,H-b-H5e,n/a,29237,bmse010178,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29237,bmse010178,1
1,H-b-H5e,natural abundance,,,1,H-b-H5e,,Solute,48,,,mg/ml,,Sally Ralph,H-b-H5e,n/a,29238,bmse010178,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29238,bmse010178,2
1,H-b-H5e,natural abundance,,,1,H-b-H5e,,Solute,48,,,mg/ml,,Sally Ralph,H-b-H5e,n/a,29239,bmse010178,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29239,bmse010178,3
1,H-b-H5t,natural abundance,,,1,H-b-H5t,,Solute,40,,,mg/ml,,Sally Ralph,H-b-H5t,n/a,29257,bmse010179,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29257,bmse010179,1
1,H-b-H5t,natural abundance,,,1,H-b-H5t,,Solute,40,,,mg/ml,,Sally Ralph,H-b-H5t,n/a,29258,bmse010179,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29258,bmse010179,2
1,H-b-H5t,natural abundance,,,1,H-b-H5t,,Solute,40,,,mg/ml,,Sally Ralph,H-b-H5t,n/a,29259,bmse010179,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29259,bmse010179,3
1,H-b-H5e,natural abundance,,,1,H-b-H5e,,Solute,50,,,mg/ml,,Sally Ralph,H-b-H5e,n/a,29277,bmse010180,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29277,bmse010180,1
1,H-b-H5e,natural abundance,,,1,H-b-H5e,,Solute,50,,,mg/ml,,Sally Ralph,H-b-H5e,n/a,29278,bmse010180,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29278,bmse010180,2
1,H-b-H5e,natural abundance,,,1,H-b-H5e,,Solute,50,,,mg/ml,,Sally Ralph,H-b-H5e,n/a,29279,bmse010180,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29279,bmse010180,3
1,H-b-H5t,natural abundance,,,1,H-b-H5t,,Solute,50,,,mg/ml,,Sally Ralph,H-b-H5t,n/a,29297,bmse010181,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29297,bmse010181,1
1,H-b-H5t,natural abundance,,,1,H-b-H5t,,Solute,50,,,mg/ml,,Sally Ralph,H-b-H5t,n/a,29298,bmse010181,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29298,bmse010181,2
1,H-b-H5t,natural abundance,,,1,H-b-H5t,,Solute,50,,,mg/ml,,Sally Ralph,H-b-H5t,n/a,29299,bmse010181,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29299,bmse010181,3
1,G-5-O-4-G,natural abundance,,,1,G-5-O-4-G,,Solute,22,,,mg/ml,,Forest Products Laboratory,G-5-O-4-G,n/a,29317,bmse010182,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29317,bmse010182,1
1,G-5-O-4-G,natural abundance,,,1,G-5-O-4-G,,Solute,22,,,mg/ml,,Forest Products Laboratory,G-5-O-4-G,n/a,29318,bmse010182,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29318,bmse010182,2
1,G-5-O-4-G,natural abundance,,,1,G-5-O-4-G,,Solute,22,,,mg/ml,,Forest Products Laboratory,G-5-O-4-G,n/a,29319,bmse010182,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29319,bmse010182,3
1,G-5-O-4-G diacetate,natural abundance,,,1,G-5-O-4-G-diacetate,,Solute,12,,,mg/ml,,Forest Products Laboratory,G-5-O-4-G diacetate,n/a,29337,bmse010183,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29337,bmse010183,1
1,G-5-O-4-G diacetate,natural abundance,,,1,G-5-O-4-G-diacetate,,Solute,12,,,mg/ml,,Forest Products Laboratory,G-5-O-4-G diacetate,n/a,29338,bmse010183,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29338,bmse010183,2
1,G-5-O-4-G diacetate,natural abundance,,,1,G-5-O-4-G-diacetate,,Solute,12,,,mg/ml,,Forest Products Laboratory,G-5-O-4-G diacetate,n/a,29339,bmse010183,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29339,bmse010183,3
1,lignin_cw_compound_275,natural abundance,,,1,lignin_cw_compound_275,,Solute,Saturated,,,1,,Forest Products Laboratory,lignin_cw_compound_275,n/a,29357,bmse010184,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29357,bmse010184,1
1,lignin_cw_compound_275,natural abundance,,,1,lignin_cw_compound_275,,Solute,Saturated,,,1,,Forest Products Laboratory,lignin_cw_compound_275,n/a,29358,bmse010184,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29358,bmse010184,2
1,lignin_cw_compound_275,natural abundance,,,1,lignin_cw_compound_275,,Solute,Saturated,,,1,,Forest Products Laboratory,lignin_cw_compound_275,n/a,29359,bmse010184,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29359,bmse010184,3
1,lignin_cw_compound_276,natural abundance,,,1,lignin_cw_compound_276,,Solute,Saturated,,,1,,Forest Products Laboratory,lignin_cw_compound_276,n/a,29377,bmse010185,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29377,bmse010185,1
1,lignin_cw_compound_276,natural abundance,,,1,lignin_cw_compound_276,,Solute,Saturated,,,1,,Forest Products Laboratory,lignin_cw_compound_276,n/a,29378,bmse010185,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29378,bmse010185,2
1,lignin_cw_compound_276,natural abundance,,,1,lignin_cw_compound_276,,Solute,Saturated,,,1,,Forest Products Laboratory,lignin_cw_compound_276,n/a,29379,bmse010185,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29379,bmse010185,3
1,dihydro-coniferyl alcohol,natural abundance,,,1,dihydro-coniferyl-alcohol,,Solute,32,,,mg/ml,,John Ralph,dihydro-coniferyl alcohol,n/a,29397,bmse010186,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29397,bmse010186,1
1,dihydro-coniferyl alcohol,natural abundance,,,1,dihydro-coniferyl-alcohol,,Solute,32,,,mg/ml,,John Ralph,dihydro-coniferyl alcohol,n/a,29398,bmse010186,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29398,bmse010186,2
1,dihydro-coniferyl alcohol,natural abundance,,,1,dihydro-coniferyl-alcohol,,Solute,32,,,mg/ml,,John Ralph,dihydro-coniferyl alcohol,n/a,29399,bmse010186,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29399,bmse010186,3
1,lignin_cw_compound_280,natural abundance,,,1,lignin_cw_compound_280,,Solute,Saturated,,,1,,John Ralph,dihydro-coniferyl alcohol diacetate,n/a,29417,bmse010187,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29417,bmse010187,1
1,lignin_cw_compound_280,natural abundance,,,1,lignin_cw_compound_280,,Solute,Saturated,,,1,,John Ralph,dihydro-coniferyl alcohol diacetate,n/a,29418,bmse010187,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29418,bmse010187,2
1,lignin_cw_compound_280,natural abundance,,,1,lignin_cw_compound_280,,Solute,Saturated,,,1,,John Ralph,dihydro-coniferyl alcohol diacetate,n/a,29419,bmse010187,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29419,bmse010187,3
1,lignin_cw_compound_281,natural abundance,,,1,lignin_cw_compound_281,,Solute,Saturated,,,1,,Forest Products Laboratory,lignin_cw_compound_281,n/a,29437,bmse010188,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29437,bmse010188,1
1,lignin_cw_compound_281,natural abundance,,,1,lignin_cw_compound_281,,Solute,Saturated,,,1,,Forest Products Laboratory,lignin_cw_compound_281,n/a,29438,bmse010188,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29438,bmse010188,2
1,lignin_cw_compound_281,natural abundance,,,1,lignin_cw_compound_281,,Solute,Saturated,,,1,,Forest Products Laboratory,lignin_cw_compound_281,n/a,29439,bmse010188,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29439,bmse010188,3
1,lignin_cw_compound_282,natural abundance,,,1,lignin_cw_compound_282,,Solute,Saturated,,,1,,Forest Products Laboratory,lignin_cw_compound_282,n/a,29457,bmse010189,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29457,bmse010189,1
1,lignin_cw_compound_282,natural abundance,,,1,lignin_cw_compound_282,,Solute,Saturated,,,1,,Forest Products Laboratory,lignin_cw_compound_282,n/a,29458,bmse010189,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29458,bmse010189,2
1,lignin_cw_compound_282,natural abundance,,,1,lignin_cw_compound_282,,Solute,Saturated,,,1,,Forest Products Laboratory,lignin_cw_compound_282,n/a,29459,bmse010189,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29459,bmse010189,3
1,biphenyl methane,natural abundance,,,1,biphenyl-methane,,Solute,40,,,mg/ml,,Forest Products Laboratory,biphenyl methane,n/a,29477,bmse010190,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29477,bmse010190,1
1,biphenyl methane,natural abundance,,,1,biphenyl-methane,,Solute,40,,,mg/ml,,Forest Products Laboratory,biphenyl methane,n/a,29478,bmse010190,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29478,bmse010190,2
1,biphenyl methane,natural abundance,,,1,biphenyl-methane,,Solute,40,,,mg/ml,,Forest Products Laboratory,biphenyl methane,n/a,29479,bmse010190,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29479,bmse010190,3
1,lignin_cw_compound_284,natural abundance,,,1,lignin_cw_compound_284,,Solute,Saturated,,,1,,Forest Products Laboratory,lignin_cw_compound_284,n/a,29497,bmse010191,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29497,bmse010191,1
1,lignin_cw_compound_284,natural abundance,,,1,lignin_cw_compound_284,,Solute,Saturated,,,1,,Forest Products Laboratory,lignin_cw_compound_284,n/a,29498,bmse010191,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29498,bmse010191,2
1,lignin_cw_compound_284,natural abundance,,,1,lignin_cw_compound_284,,Solute,Saturated,,,1,,Forest Products Laboratory,lignin_cw_compound_284,n/a,29499,bmse010191,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29499,bmse010191,3
1,lignin_cw_compound_285,natural abundance,,,1,lignin_cw_compound_285,,Solute,Saturated,,,1,,Forest Products Laboratory,"A-(4-hydroxy-3,5-dimethoxyphenyl)-glycerol",n/a,29517,bmse010192,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29517,bmse010192,1
1,lignin_cw_compound_285,natural abundance,,,1,lignin_cw_compound_285,,Solute,Saturated,,,1,,Forest Products Laboratory,"A-(4-hydroxy-3,5-dimethoxyphenyl)-glycerol",n/a,29518,bmse010192,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29518,bmse010192,2
1,lignin_cw_compound_285,natural abundance,,,1,lignin_cw_compound_285,,Solute,Saturated,,,1,,Forest Products Laboratory,"A-(4-hydroxy-3,5-dimethoxyphenyl)-glycerol",n/a,29519,bmse010192,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29519,bmse010192,3
1,lignin_cw_compound_286,natural abundance,,,1,lignin_cw_compound_286,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_286,n/a,29537,bmse010193,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29537,bmse010193,1
1,lignin_cw_compound_286,natural abundance,,,1,lignin_cw_compound_286,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_286,n/a,29538,bmse010193,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29538,bmse010193,2
1,lignin_cw_compound_286,natural abundance,,,1,lignin_cw_compound_286,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_286,n/a,29539,bmse010193,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29539,bmse010193,3
1,lignin_cw_compound_287,natural abundance,,,1,lignin_cw_compound_287,,Solute,Saturated,,,1,,Forest Products Laboratory,4-O-5,n/a,29557,bmse010194,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29557,bmse010194,1
1,lignin_cw_compound_287,natural abundance,,,1,lignin_cw_compound_287,,Solute,Saturated,,,1,,Forest Products Laboratory,4-O-5,n/a,29558,bmse010194,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29558,bmse010194,2
1,lignin_cw_compound_287,natural abundance,,,1,lignin_cw_compound_287,,Solute,Saturated,,,1,,Forest Products Laboratory,4-O-5,n/a,29559,bmse010194,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29559,bmse010194,3
1,lignin_cw_compound_288,natural abundance,,,1,lignin_cw_compound_288,,Solute,Saturated,,,1,,Sally Ralph,4-O-5,n/a,29577,bmse010195,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29577,bmse010195,1
1,lignin_cw_compound_288,natural abundance,,,1,lignin_cw_compound_288,,Solute,Saturated,,,1,,Sally Ralph,4-O-5,n/a,29578,bmse010195,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29578,bmse010195,2
1,lignin_cw_compound_288,natural abundance,,,1,lignin_cw_compound_288,,Solute,Saturated,,,1,,Sally Ralph,4-O-5,n/a,29579,bmse010195,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29579,bmse010195,3
1,lignin_cw_compound_289,natural abundance,,,1,lignin_cw_compound_289,,Solute,Saturated,,,1,,Forest Products Laboratory,lignin_cw_compound_289,n/a,29597,bmse010196,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29597,bmse010196,1
1,lignin_cw_compound_289,natural abundance,,,1,lignin_cw_compound_289,,Solute,Saturated,,,1,,Forest Products Laboratory,lignin_cw_compound_289,n/a,29598,bmse010196,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29598,bmse010196,2
1,lignin_cw_compound_289,natural abundance,,,1,lignin_cw_compound_289,,Solute,Saturated,,,1,,Forest Products Laboratory,lignin_cw_compound_289,n/a,29599,bmse010196,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29599,bmse010196,3
1,lignin_cw_compound_290,natural abundance,,,1,lignin_cw_compound_290,,Solute,Saturated,,,1,,Forest Products Laboratory,"1-(3,5-dimethoxy-4-hydroxy)-propanol",n/a,29617,bmse010197,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29617,bmse010197,1
1,lignin_cw_compound_290,natural abundance,,,1,lignin_cw_compound_290,,Solute,Saturated,,,1,,Forest Products Laboratory,"1-(3,5-dimethoxy-4-hydroxy)-propanol",n/a,29618,bmse010197,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29618,bmse010197,2
1,lignin_cw_compound_290,natural abundance,,,1,lignin_cw_compound_290,,Solute,Saturated,,,1,,Forest Products Laboratory,"1-(3,5-dimethoxy-4-hydroxy)-propanol",n/a,29619,bmse010197,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29619,bmse010197,3
1,lignin_cw_compound_291,natural abundance,,,1,lignin_cw_compound_291,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_291,n/a,29637,bmse010198,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29637,bmse010198,1
1,lignin_cw_compound_291,natural abundance,,,1,lignin_cw_compound_291,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_291,n/a,29638,bmse010198,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29638,bmse010198,2
1,lignin_cw_compound_291,natural abundance,,,1,lignin_cw_compound_291,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_291,n/a,29639,bmse010198,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29639,bmse010198,3
1,lignin_cw_compound_292,natural abundance,,,1,lignin_cw_compound_292,,Solute,Saturated,,,1,,Sally Ralph,"1-(3,4,5-trimethoxyphenyl)-1-propanol",n/a,29657,bmse010199,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29657,bmse010199,1
1,lignin_cw_compound_292,natural abundance,,,1,lignin_cw_compound_292,,Solute,Saturated,,,1,,Sally Ralph,"1-(3,4,5-trimethoxyphenyl)-1-propanol",n/a,29658,bmse010199,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29658,bmse010199,2
1,lignin_cw_compound_292,natural abundance,,,1,lignin_cw_compound_292,,Solute,Saturated,,,1,,Sally Ralph,"1-(3,4,5-trimethoxyphenyl)-1-propanol",n/a,29659,bmse010199,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29659,bmse010199,3
1,lignin_cw_compound_294,natural abundance,,,1,lignin_cw_compound_294,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_294,n/a,29677,bmse010200,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29677,bmse010200,1
1,lignin_cw_compound_294,natural abundance,,,1,lignin_cw_compound_294,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_294,n/a,29678,bmse010200,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29678,bmse010200,2
1,lignin_cw_compound_294,natural abundance,,,1,lignin_cw_compound_294,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_294,n/a,29679,bmse010200,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29679,bmse010200,3
1,lignin_cw_compound_295,natural abundance,,,1,lignin_cw_compound_295,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_295,n/a,29697,bmse010201,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29697,bmse010201,1
1,lignin_cw_compound_295,natural abundance,,,1,lignin_cw_compound_295,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_295,n/a,29698,bmse010201,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29698,bmse010201,2
1,lignin_cw_compound_295,natural abundance,,,1,lignin_cw_compound_295,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_295,n/a,29699,bmse010201,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29699,bmse010201,3
1,lignin_cw_compound_296,natural abundance,,,1,lignin_cw_compound_296,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_296,n/a,29717,bmse010202,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29717,bmse010202,1
1,lignin_cw_compound_296,natural abundance,,,1,lignin_cw_compound_296,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_296,n/a,29718,bmse010202,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29718,bmse010202,2
1,lignin_cw_compound_296,natural abundance,,,1,lignin_cw_compound_296,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_296,n/a,29719,bmse010202,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29719,bmse010202,3
1,Syringol,natural abundance,,,1,Syringol,,Solute,112,,,mg/ml,,Aldrich,Syringol,n/a,29737,bmse010203,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29737,bmse010203,1
1,Syringol,natural abundance,,,1,Syringol,,Solute,112,,,mg/ml,,Aldrich,Syringol,n/a,29738,bmse010203,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29738,bmse010203,2
1,Syringol,natural abundance,,,1,Syringol,,Solute,112,,,mg/ml,,Aldrich,Syringol,n/a,29739,bmse010203,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29739,bmse010203,3
1,Syringaldehyde,natural abundance,,,1,Syringaldehyde,,Solute,124,,,mg/ml,,John Ralph,Syringaldehyde,n/a,29757,bmse010204,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29757,bmse010204,1
1,Syringaldehyde,natural abundance,,,1,Syringaldehyde,,Solute,124,,,mg/ml,,John Ralph,Syringaldehyde,n/a,29758,bmse010204,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29758,bmse010204,2
1,Syringaldehyde,natural abundance,,,1,Syringaldehyde,,Solute,124,,,mg/ml,,John Ralph,Syringaldehyde,n/a,29759,bmse010204,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29759,bmse010204,3
1,Vanillic acid,natural abundance,,,1,Vanillic-acid,,Solute,110,,,mg/ml,,John Ralph,Vanillic acid,n/a,29777,bmse010205,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29777,bmse010205,1
1,Vanillic acid,natural abundance,,,1,Vanillic-acid,,Solute,110,,,mg/ml,,John Ralph,Vanillic acid,n/a,29778,bmse010205,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29778,bmse010205,2
1,Vanillic acid,natural abundance,,,1,Vanillic-acid,,Solute,110,,,mg/ml,,John Ralph,Vanillic acid,n/a,29779,bmse010205,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29779,bmse010205,3
1,Syringic acid,natural abundance,,,1,Syringic-acid,,Solute,110,,,mg/ml,,John Ralph,Syringic acid,n/a,29797,bmse010206,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29797,bmse010206,1
1,Syringic acid,natural abundance,,,1,Syringic-acid,,Solute,110,,,mg/ml,,John Ralph,Syringic acid,n/a,29798,bmse010206,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29798,bmse010206,2
1,Syringic acid,natural abundance,,,1,Syringic-acid,,Solute,110,,,mg/ml,,John Ralph,Syringic acid,n/a,29799,bmse010206,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29799,bmse010206,3
1,Veratric acid,natural abundance,,,1,Veratric-acid,,Solute,110,,,mg/ml,,John Ralph,Veratric acid,n/a,29817,bmse010207,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29817,bmse010207,1
1,Veratric acid,natural abundance,,,1,Veratric-acid,,Solute,110,,,mg/ml,,John Ralph,Veratric acid,n/a,29818,bmse010207,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29818,bmse010207,2
1,Veratric acid,natural abundance,,,1,Veratric-acid,,Solute,110,,,mg/ml,,John Ralph,Veratric acid,n/a,29819,bmse010207,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29819,bmse010207,3
1,p-Coumaric acid,natural abundance,,,1,p-Coumaric-acid,,Solute,120,,,mg/ml,,Fluka,p-Coumaric acid,n/a,29837,bmse010208,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29837,bmse010208,1
1,p-Coumaric acid,natural abundance,,,1,p-Coumaric-acid,,Solute,120,,,mg/ml,,Fluka,p-Coumaric acid,n/a,29838,bmse010208,2
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29838,bmse010208,2
1,Sinapinic acid,natural abundance,,,1,Sinapinic-acid,,Solute,120,,,mg/ml,,Lancaster Synthesis,Sinapinic acid,n/a,29854,bmse010209,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29854,bmse010209,1
1,Sinapinic acid,natural abundance,,,1,Sinapinic-acid,,Solute,120,,,mg/ml,,Lancaster Synthesis,Sinapinic acid,n/a,29855,bmse010209,2
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29855,bmse010209,2
1,"3,4-Dimethoxycinnamic acid",natural abundance,,,1,entity_1,,Solute,120,,,mg/ml,,K & K Labs,"3,4-Dimethoxycinnamic acid",n/a,29871,bmse010210,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29871,bmse010210,1
1,"3,4-Dimethoxycinnamic acid",natural abundance,,,1,entity_1,,Solute,120,,,mg/ml,,K & K Labs,"3,4-Dimethoxycinnamic acid",n/a,29872,bmse010210,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29872,bmse010210,2
1,"3,4-Dimethoxycinnamic acid",natural abundance,,,1,entity_1,,Solute,120,,,mg/ml,,K & K Labs,"3,4-Dimethoxycinnamic acid",n/a,29873,bmse010210,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29873,bmse010210,3
1,Ferulic acid,natural abundance,,,1,Ferulic-acid,,Solute,120,,,mg/ml,,Aldrich,Ferulic acid,n/a,29891,bmse010211,1
2,methanol,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29891,bmse010211,1
1,Ferulic acid,natural abundance,,,1,Ferulic-acid,,Solute,120,,,mg/ml,,Aldrich,Ferulic acid,n/a,29892,bmse010211,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29892,bmse010211,2
1,Ferulic acid,natural abundance,,,1,Ferulic-acid,,Solute,120,,,mg/ml,,Aldrich,Ferulic acid,n/a,29893,bmse010211,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29893,bmse010211,3
1,4-Methoxycinnamic acid,natural abundance,,,1,4-Methoxycinnamic-acid,,Solute,132,,,mg/ml,,Aldrich,4-Methoxycinnamic acid,n/a,29911,bmse010212,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29911,bmse010212,1
1,4-Methoxycinnamic acid,natural abundance,,,1,4-Methoxycinnamic-acid,,Solute,132,,,mg/ml,,Aldrich,4-Methoxycinnamic acid,n/a,29912,bmse010212,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29912,bmse010212,2
1,4-Methoxycinnamic acid,natural abundance,,,1,4-Methoxycinnamic-acid,,Solute,132,,,mg/ml,,Aldrich,4-Methoxycinnamic acid,n/a,29913,bmse010212,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,29913,bmse010212,3
1,lignin_cw_compound_50,natural abundance,,,1,lignin_cw_compound_50,,Solute,Saturated,,,1,,Sally Ralph,Syringylglycol-B-guaiacyl ether,n/a,29931,bmse010213,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29931,bmse010213,1
1,lignin_cw_compound_50,natural abundance,,,1,lignin_cw_compound_50,,Solute,Saturated,,,1,,Sally Ralph,Syringylglycol-B-guaiacyl ether,n/a,29932,bmse010213,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,29932,bmse010213,2
1,lignin_cw_compound_50,natural abundance,,,1,lignin_cw_compound_50,,Solute,Saturated,,,1,,Sally Ralph,Syringylglycol-B-guaiacyl ether,n/a,29933,bmse010213,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,29933,bmse010213,3
1,lignin_cw_compound_51,natural abundance,,,1,lignin_cw_compound_51,,Solute,Saturated,,,1,,Larry L. Landucci,"2-(4-Acetylphenoxy)-1-(3,4,5-trimethoxyphenyl)ethanone",n/a,29951,bmse010214,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29951,bmse010214,1
1,lignin_cw_compound_51,natural abundance,,,1,lignin_cw_compound_51,,Solute,Saturated,,,1,,Larry L. Landucci,"2-(4-Acetylphenoxy)-1-(3,4,5-trimethoxyphenyl)ethanone",n/a,29952,bmse010214,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,29952,bmse010214,2
1,lignin_cw_compound_51,natural abundance,,,1,lignin_cw_compound_51,,Solute,Saturated,,,1,,Larry L. Landucci,"2-(4-Acetylphenoxy)-1-(3,4,5-trimethoxyphenyl)ethanone",n/a,29953,bmse010214,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,29953,bmse010214,3
1,lignin_cw_compound_52,natural abundance,,,1,lignin_cw_compound_52,,Solute,Saturated,,,1,,Larry L. Landucci,"2-(4-Acetyl-2-methoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)ethanone",n/a,29971,bmse010215,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29971,bmse010215,1
1,lignin_cw_compound_52,natural abundance,,,1,lignin_cw_compound_52,,Solute,Saturated,,,1,,Larry L. Landucci,"2-(4-Acetyl-2-methoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)ethanone",n/a,29972,bmse010215,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,29972,bmse010215,2
1,lignin_cw_compound_52,natural abundance,,,1,lignin_cw_compound_52,,Solute,Saturated,,,1,,Larry L. Landucci,"2-(4-Acetyl-2-methoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)ethanone",n/a,29973,bmse010215,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,29973,bmse010215,3
1,lignin_cw_compound_53,natural abundance,,,1,lignin_cw_compound_53,,Solute,Saturated,,,1,,Larry L. Landucci,"2-(4-Acetyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)ethanone",n/a,29991,bmse010216,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,29991,bmse010216,1
1,lignin_cw_compound_53,natural abundance,,,1,lignin_cw_compound_53,,Solute,Saturated,,,1,,Larry L. Landucci,"2-(4-Acetyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)ethanone",n/a,29992,bmse010216,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,29992,bmse010216,2
1,lignin_cw_compound_53,natural abundance,,,1,lignin_cw_compound_53,,Solute,Saturated,,,1,,Larry L. Landucci,"2-(4-Acetyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)ethanone",n/a,29993,bmse010216,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,29993,bmse010216,3
1,Anisole,natural abundance,,,1,Anisole,,Solute,80,,,mg/ml,,Aldrich,Anisole,n/a,30011,bmse010217,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30011,bmse010217,1
1,Anisole,natural abundance,,,1,Anisole,,Solute,80,,,mg/ml,,Aldrich,Anisole,n/a,30012,bmse010217,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30012,bmse010217,2
1,Anisole,natural abundance,,,1,Anisole,,Solute,80,,,mg/ml,,Aldrich,Anisole,n/a,30013,bmse010217,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30013,bmse010217,3
1,"1,2,3-trimethoxybenzene",natural abundance,,,1,entity_1,,Solute,80,,,mg/ml,,Aldrich,"1,2,3-trimethoxybenzene",n/a,30031,bmse010218,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30031,bmse010218,1
1,"1,2,3-trimethoxybenzene",natural abundance,,,1,entity_1,,Solute,80,,,mg/ml,,Aldrich,"1,2,3-trimethoxybenzene",n/a,30032,bmse010218,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30032,bmse010218,2
1,"1,2,3-trimethoxybenzene",natural abundance,,,1,entity_1,,Solute,80,,,mg/ml,,Aldrich,"1,2,3-trimethoxybenzene",n/a,30033,bmse010218,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30033,bmse010218,3
1,Veratrole,natural abundance,,,1,Veratrole,,Solute,80,,,mg/ml,,Aldrich,Veratrole,n/a,30051,bmse010219,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30051,bmse010219,1
1,Veratrole,natural abundance,,,1,Veratrole,,Solute,80,,,mg/ml,,Aldrich,Veratrole,n/a,30052,bmse010219,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30052,bmse010219,2
1,Veratrole,natural abundance,,,1,Veratrole,,Solute,80,,,mg/ml,,Aldrich,Veratrole,n/a,30053,bmse010219,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30053,bmse010219,3
1,Veratraldehyde,natural abundance,,,1,Veratraldehyde,,Solute,80,,,mg/ml,,Aldrich,Veratraldehyde,n/a,30071,bmse010220,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30071,bmse010220,1
1,Veratraldehyde,natural abundance,,,1,Veratraldehyde,,Solute,80,,,mg/ml,,Aldrich,Veratraldehyde,n/a,30072,bmse010220,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30072,bmse010220,2
1,Veratraldehyde,natural abundance,,,1,Veratraldehyde,,Solute,80,,,mg/ml,,Aldrich,Veratraldehyde,n/a,30073,bmse010220,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30073,bmse010220,3
1,Methyl Sinapate,natural abundance,,,1,Methyl-Sinapate,,Solute,104,,,mg/ml,,John Ralph,Methyl Sinapate,n/a,30091,bmse010221,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30091,bmse010221,1
1,Methyl Sinapate,natural abundance,,,1,Methyl-Sinapate,,Solute,104,,,mg/ml,,John Ralph,Methyl Sinapate,n/a,30092,bmse010221,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30092,bmse010221,2
1,Methyl Sinapate,natural abundance,,,1,Methyl-Sinapate,,Solute,104,,,mg/ml,,John Ralph,Methyl Sinapate,n/a,30093,bmse010221,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30093,bmse010221,3
1,Methyl p-Coumarate,natural abundance,,,1,Methyl-p-Coumarate,,Solute,136,,,mg/ml,,John Ralph,Methyl p-Coumarate,n/a,30111,bmse010222,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30111,bmse010222,1
1,Methyl p-Coumarate,natural abundance,,,1,Methyl-p-Coumarate,,Solute,136,,,mg/ml,,John Ralph,Methyl p-Coumarate,n/a,30112,bmse010222,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30112,bmse010222,2
1,Methyl p-Coumarate,natural abundance,,,1,Methyl-p-Coumarate,,Solute,136,,,mg/ml,,John Ralph,Methyl p-Coumarate,n/a,30113,bmse010222,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30113,bmse010222,3
1,"methyl (3,4,5-trimethoxy)cinnamate",natural abundance,,,1,entity_1,,Solute,Saturated,,,1,,John Ralph Lab,"methyl (3,4,5-trimethoxy)cinnamate",n/a,30131,bmse010223,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30131,bmse010223,1
1,"methyl (3,4,5-trimethoxy)cinnamate",natural abundance,,,1,entity_1,,Solute,Saturated,,,1,,John Ralph Lab,"methyl (3,4,5-trimethoxy)cinnamate",n/a,30132,bmse010223,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30132,bmse010223,2
1,"methyl (3,4,5-trimethoxy)cinnamate",natural abundance,,,1,entity_1,,Solute,Saturated,,,1,,John Ralph Lab,"methyl (3,4,5-trimethoxy)cinnamate",n/a,30133,bmse010223,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30133,bmse010223,3
1,"3,4,5-trimethoxy cinnamic acid",natural abundance,,,1,entity_1,,Solute,200,,,mg/ml,,Aldrich,"3,4,5-trimethoxy cinnamic acid",n/a,30151,bmse010224,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30151,bmse010224,1
1,"3,4,5-trimethoxy cinnamic acid",natural abundance,,,1,entity_1,,Solute,200,,,mg/ml,,Aldrich,"3,4,5-trimethoxy cinnamic acid",n/a,30152,bmse010224,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30152,bmse010224,2
1,"3,4,5-trimethoxy cinnamic acid",natural abundance,,,1,entity_1,,Solute,200,,,mg/ml,,Aldrich,"3,4,5-trimethoxy cinnamic acid",n/a,30153,bmse010224,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30153,bmse010224,3
1,Syringic acid methyl ester,natural abundance,,,1,Syringic-acid-methyl-ester,,Solute,186.6,,,mg/ml,,John Ralph,Syringic acid methyl ester,n/a,30171,bmse010225,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30171,bmse010225,1
1,Syringic acid methyl ester,natural abundance,,,1,Syringic-acid-methyl-ester,,Solute,186.6,,,mg/ml,,John Ralph,Syringic acid methyl ester,n/a,30172,bmse010225,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30172,bmse010225,2
1,Syringic acid methyl ester,natural abundance,,,1,Syringic-acid-methyl-ester,,Solute,186.6,,,mg/ml,,John Ralph,Syringic acid methyl ester,n/a,30173,bmse010225,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30173,bmse010225,3
1,Vanillic acid methyl ester,natural abundance,,,1,Vanillic-acid-methyl-ester,,Solute,202,,,mg/ml,,John Ralph,Vanillic acid methyl ester,n/a,30191,bmse010226,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30191,bmse010226,1
1,Vanillic acid methyl ester,natural abundance,,,1,Vanillic-acid-methyl-ester,,Solute,202,,,mg/ml,,John Ralph,Vanillic acid methyl ester,n/a,30192,bmse010226,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30192,bmse010226,2
1,Vanillic acid methyl ester,natural abundance,,,1,Vanillic-acid-methyl-ester,,Solute,202,,,mg/ml,,John Ralph,Vanillic acid methyl ester,n/a,30193,bmse010226,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30193,bmse010226,3
1,Dihydrodehydrodiisoeugenol,natural abundance,,,1,Dihydrodehydrodiisoeugenol,,Solute,88,,,mg/ml,,John Ralph,Dihydrodehydrodiisoeugenol,n/a,30211,bmse010227,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30211,bmse010227,1
1,Dihydrodehydrodiisoeugenol,natural abundance,,,1,Dihydrodehydrodiisoeugenol,,Solute,88,,,mg/ml,,John Ralph,Dihydrodehydrodiisoeugenol,n/a,30212,bmse010227,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30212,bmse010227,2
1,Dihydrodehydrodiisoeugenol,natural abundance,,,1,Dihydrodehydrodiisoeugenol,,Solute,88,,,mg/ml,,John Ralph,Dihydrodehydrodiisoeugenol,n/a,30213,bmse010227,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30213,bmse010227,3
1,Dehydrodiisoeugenol,natural abundance,,,1,Dehydrodiisoeugenol,,Solute,300,,,mg/ml,,John Ralph,Dehydrodiisoeugenol,n/a,30231,bmse010228,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30231,bmse010228,1
1,Dehydrodiisoeugenol,natural abundance,,,1,Dehydrodiisoeugenol,,Solute,300,,,mg/ml,,John Ralph,Dehydrodiisoeugenol,n/a,30232,bmse010228,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30232,bmse010228,2
1,Dehydrodiisoeugenol,natural abundance,,,1,Dehydrodiisoeugenol,,Solute,300,,,mg/ml,,John Ralph,Dehydrodiisoeugenol,n/a,30233,bmse010228,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30233,bmse010228,3
1,Methyl ferulate,natural abundance,,,1,Methyl-ferulate,,Solute,108,,,mg/ml,,John Ralph,Methyl ferulate,n/a,30251,bmse010229,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30251,bmse010229,1
1,Methyl ferulate,natural abundance,,,1,Methyl-ferulate,,Solute,108,,,mg/ml,,John Ralph,Methyl ferulate,n/a,30252,bmse010229,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30252,bmse010229,2
1,Methyl ferulate,natural abundance,,,1,Methyl-ferulate,,Solute,108,,,mg/ml,,John Ralph,Methyl ferulate,n/a,30253,bmse010229,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30253,bmse010229,3
1,Methylveratrate,natural abundance,,,1,Methylveratrate,,Solute,110,,,mg/ml,,John Ralph,Methylveratrate,n/a,30271,bmse010230,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30271,bmse010230,1
1,Methylveratrate,natural abundance,,,1,Methylveratrate,,Solute,110,,,mg/ml,,John Ralph,Methylveratrate,n/a,30272,bmse010230,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30272,bmse010230,2
1,Methylveratrate,natural abundance,,,1,Methylveratrate,,Solute,110,,,mg/ml,,John Ralph,Methylveratrate,n/a,30273,bmse010230,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30273,bmse010230,3
1,"methyl 3,4-dimethoxycinnamate",natural abundance,,,1,entity_1,,Solute,104,,,mg/ml,,John Ralph,"methyl 3,4-dimethoxycinnamate",n/a,30291,bmse010231,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30291,bmse010231,1
1,"methyl 3,4-dimethoxycinnamate",natural abundance,,,1,entity_1,,Solute,104,,,mg/ml,,John Ralph,"methyl 3,4-dimethoxycinnamate",n/a,30292,bmse010231,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30292,bmse010231,2
1,"methyl 3,4-dimethoxycinnamate",natural abundance,,,1,entity_1,,Solute,104,,,mg/ml,,John Ralph,"methyl 3,4-dimethoxycinnamate",n/a,30293,bmse010231,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30293,bmse010231,3
1,Dehydrodiveratraldehyde,natural abundance,,,1,Dehydrodiveratraldehyde,,Solute,76,,,mg/ml,,John R. Obst,Dehydrodiveratraldehyde,n/a,30311,bmse010232,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30311,bmse010232,1
1,Dehydrodiveratraldehyde,natural abundance,,,1,Dehydrodiveratraldehyde,,Solute,76,,,mg/ml,,John R. Obst,Dehydrodiveratraldehyde,n/a,30312,bmse010232,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30312,bmse010232,2
1,Dehydrodiveratraldehyde,natural abundance,,,1,Dehydrodiveratraldehyde,,Solute,76,,,mg/ml,,John R. Obst,Dehydrodiveratraldehyde,n/a,30313,bmse010232,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30313,bmse010232,3
1,Dehydrodiveratric acid,natural abundance,,,1,Dehydrodiveratric-acid,,Solute,70,,,mg/ml,,John R. Obst,Dehydrodiveratric acid,n/a,30331,bmse010233,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30331,bmse010233,1
1,lignin_cw_compound_73,natural abundance,,,1,lignin_cw_compound_73,,Solute,Saturated,,,1,,John R. Obst,"2-(3,4-Dimethoxyphenyl)-7-methoxy-3-methyl-5-propyl-2,3-dihydrobenzofuran",n/a,30345,bmse010234,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30345,bmse010234,1
1,lignin_cw_compound_73,natural abundance,,,1,lignin_cw_compound_73,,Solute,Saturated,,,1,,John R. Obst,"2-(3,4-Dimethoxyphenyl)-7-methoxy-3-methyl-5-propyl-2,3-dihydrobenzofuran",n/a,30346,bmse010234,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,30346,bmse010234,2
1,lignin_cw_compound_73,natural abundance,,,1,lignin_cw_compound_73,,Solute,Saturated,,,1,,John R. Obst,"2-(3,4-Dimethoxyphenyl)-7-methoxy-3-methyl-5-propyl-2,3-dihydrobenzofuran",n/a,30347,bmse010234,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,30347,bmse010234,3
1,lignin_cw_compound_74,natural abundance,,,1,lignin_cw_compound_74,,Solute,Saturated,,,1,,Richard F. Helm,Guaiacylglycerol-B-guaiacyl ether triacetate,n/a,30365,bmse010235,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30365,bmse010235,1
1,lignin_cw_compound_74,natural abundance,,,1,lignin_cw_compound_74,,Solute,Saturated,,,1,,Richard F. Helm,Guaiacylglycerol-B-guaiacyl ether triacetate,n/a,30366,bmse010235,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,30366,bmse010235,2
1,lignin_cw_compound_74,natural abundance,,,1,lignin_cw_compound_74,,Solute,Saturated,,,1,,Richard F. Helm,Guaiacylglycerol-B-guaiacyl ether triacetate,n/a,30367,bmse010235,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,30367,bmse010235,3
1,lignin_cw_compound_75,natural abundance,,,1,lignin_cw_compound_75,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Acetoxy-3-methoxyphenyl) acrylic acid 3-acetoxy- 3- (4- acetoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy) propyl ester,n/a,30385,bmse010236,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30385,bmse010236,1
1,lignin_cw_compound_75,natural abundance,,,1,lignin_cw_compound_75,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Acetoxy-3-methoxyphenyl) acrylic acid 3-acetoxy- 3- (4- acetoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy) propyl ester,n/a,30386,bmse010236,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,30386,bmse010236,2
1,lignin_cw_compound_75,natural abundance,,,1,lignin_cw_compound_75,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Acetoxy-3-methoxyphenyl) acrylic acid 3-acetoxy- 3- (4- acetoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy) propyl ester,n/a,30387,bmse010236,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,30387,bmse010236,3
1,lignin_cw_compound_76,natural abundance,,,1,lignin_cw_compound_76,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Acetoxy-3-methoxyphenyl) acrylic acid 3-acetoxy- 3-(4- acetoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy) propyl ester,n/a,30405,bmse010237,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30405,bmse010237,1
1,lignin_cw_compound_76,natural abundance,,,1,lignin_cw_compound_76,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Acetoxy-3-methoxyphenyl) acrylic acid 3-acetoxy- 3-(4- acetoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy) propyl ester,n/a,30406,bmse010237,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,30406,bmse010237,2
1,lignin_cw_compound_76,natural abundance,,,1,lignin_cw_compound_76,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Acetoxy-3-methoxyphenyl) acrylic acid 3-acetoxy- 3-(4- acetoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy) propyl ester,n/a,30407,bmse010237,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,30407,bmse010237,3
1,lignin_cw_compound_77,natural abundance,,,1,lignin_cw_compound_77,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Acetoxyphenyl) acrylic acid 3-acetoxy-1-(4-acetoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl ester,n/a,30425,bmse010238,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30425,bmse010238,1
1,lignin_cw_compound_77,natural abundance,,,1,lignin_cw_compound_77,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Acetoxyphenyl) acrylic acid 3-acetoxy-1-(4-acetoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl ester,n/a,30426,bmse010238,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,30426,bmse010238,2
1,lignin_cw_compound_77,natural abundance,,,1,lignin_cw_compound_77,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Acetoxyphenyl) acrylic acid 3-acetoxy-1-(4-acetoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl ester,n/a,30427,bmse010238,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,30427,bmse010238,3
1,lignin_cw_compound_78,natural abundance,,,1,lignin_cw_compound_78,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Acetoxyphenyl)acrylic acid 3-acetoxy-1-(4-acetoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl ester,n/a,30445,bmse010239,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30445,bmse010239,1
1,lignin_cw_compound_78,natural abundance,,,1,lignin_cw_compound_78,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Acetoxyphenyl)acrylic acid 3-acetoxy-1-(4-acetoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl ester,n/a,30446,bmse010239,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,30446,bmse010239,2
1,lignin_cw_compound_78,natural abundance,,,1,lignin_cw_compound_78,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Acetoxyphenyl)acrylic acid 3-acetoxy-1-(4-acetoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl ester,n/a,30447,bmse010239,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,30447,bmse010239,3
1,lignin_cw_compound_79,natural abundance,,,1,lignin_cw_compound_79,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(4-acetyl-2,6-dimethoxy phenoxy)-3-hydroxypropan-1-one",n/a,30465,bmse010240,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30465,bmse010240,1
1,lignin_cw_compound_79,natural abundance,,,1,lignin_cw_compound_79,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(4-acetyl-2,6-dimethoxy phenoxy)-3-hydroxypropan-1-one",n/a,30466,bmse010240,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,30466,bmse010240,2
1,lignin_cw_compound_79,natural abundance,,,1,lignin_cw_compound_79,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(4-acetyl-2,6-dimethoxy phenoxy)-3-hydroxypropan-1-one",n/a,30467,bmse010240,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,30467,bmse010240,3
1,lignin_cw_compound_80,natural abundance,,,1,lignin_cw_compound_80,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(4-acetylphenoxy)-3-hydroxypropan-1-one",n/a,30485,bmse010241,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30485,bmse010241,1
1,lignin_cw_compound_80,natural abundance,,,1,lignin_cw_compound_80,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(4-acetylphenoxy)-3-hydroxypropan-1-one",n/a,30486,bmse010241,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,30486,bmse010241,2
1,lignin_cw_compound_80,natural abundance,,,1,lignin_cw_compound_80,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(4-acetylphenoxy)-3-hydroxypropan-1-one",n/a,30487,bmse010241,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,30487,bmse010241,3
1,lignin_cw_compound_81,natural abundance,,,1,lignin_cw_compound_81,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(4-acetoxy-2-methoxyphenoxy)-3-hydroxypropan-1-one",n/a,30505,bmse010242,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30505,bmse010242,1
1,lignin_cw_compound_81,natural abundance,,,1,lignin_cw_compound_81,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(4-acetoxy-2-methoxyphenoxy)-3-hydroxypropan-1-one",n/a,30506,bmse010242,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,30506,bmse010242,2
1,lignin_cw_compound_81,natural abundance,,,1,lignin_cw_compound_81,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(4-acetoxy-2-methoxyphenoxy)-3-hydroxypropan-1-one",n/a,30507,bmse010242,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,30507,bmse010242,3
1,lignin_cw_compound_82,natural abundance,,,1,lignin_cw_compound_82,,Solute,Saturated,,,1,,Richard F. Helm,4-Acetoxycinnamic acid 3-acetoxy-3-(4-acetoxy- 3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl ester,n/a,30525,bmse010243,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30525,bmse010243,1
1,lignin_cw_compound_82,natural abundance,,,1,lignin_cw_compound_82,,Solute,Saturated,,,1,,Richard F. Helm,4-Acetoxycinnamic acid 3-acetoxy-3-(4-acetoxy- 3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl ester,n/a,30526,bmse010243,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,30526,bmse010243,2
1,lignin_cw_compound_82,natural abundance,,,1,lignin_cw_compound_82,,Solute,Saturated,,,1,,Richard F. Helm,4-Acetoxycinnamic acid 3-acetoxy-3-(4-acetoxy- 3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl ester,n/a,30527,bmse010243,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,30527,bmse010243,3
1,lignin_cw_compound_83,natural abundance,,,1,lignin_cw_compound_83,,Solute,Saturated,,,1,,Richard F. Helm,4-Acetoxycinnamic acid 3-acetoxy-3-(4-acetoxy- 3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl ester,n/a,30545,bmse010244,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30545,bmse010244,1
1,lignin_cw_compound_83,natural abundance,,,1,lignin_cw_compound_83,,Solute,Saturated,,,1,,Richard F. Helm,4-Acetoxycinnamic acid 3-acetoxy-3-(4-acetoxy- 3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl ester,n/a,30546,bmse010244,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,30546,bmse010244,2
1,lignin_cw_compound_83,natural abundance,,,1,lignin_cw_compound_83,,Solute,Saturated,,,1,,Richard F. Helm,4-Acetoxycinnamic acid 3-acetoxy-3-(4-acetoxy- 3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl ester,n/a,30547,bmse010244,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,30547,bmse010244,3
1,lignin_cw_compound_84,natural abundance,,,1,lignin_cw_compound_84,,Solute,Saturated,,,1,,Richard F. Helm,"3-(4-Acetoxy-3-methoxyphenyl)acrylic acid 4-[1,3-diacetoxy-2-(2-methoxyphenoxy)propyl]phenyl ester",n/a,30565,bmse010245,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30565,bmse010245,1
1,lignin_cw_compound_84,natural abundance,,,1,lignin_cw_compound_84,,Solute,Saturated,,,1,,Richard F. Helm,"3-(4-Acetoxy-3-methoxyphenyl)acrylic acid 4-[1,3-diacetoxy-2-(2-methoxyphenoxy)propyl]phenyl ester",n/a,30566,bmse010245,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,30566,bmse010245,2
1,lignin_cw_compound_84,natural abundance,,,1,lignin_cw_compound_84,,Solute,Saturated,,,1,,Richard F. Helm,"3-(4-Acetoxy-3-methoxyphenyl)acrylic acid 4-[1,3-diacetoxy-2-(2-methoxyphenoxy)propyl]phenyl ester",n/a,30567,bmse010245,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,30567,bmse010245,3
1,lignin_cw_compound_85,natural abundance,,,1,lignin_cw_compound_85,,Solute,Saturated,,,1,,Richard F. Helm,3-{4-[3-Acetoxy-1-(4-acetoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]phenyl}acrylic acid methyl ester,n/a,30585,bmse010246,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30585,bmse010246,1
1,lignin_cw_compound_85,natural abundance,,,1,lignin_cw_compound_85,,Solute,Saturated,,,1,,Richard F. Helm,3-{4-[3-Acetoxy-1-(4-acetoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]phenyl}acrylic acid methyl ester,n/a,30586,bmse010246,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,30586,bmse010246,2
1,lignin_cw_compound_85,natural abundance,,,1,lignin_cw_compound_85,,Solute,Saturated,,,1,,Richard F. Helm,3-{4-[3-Acetoxy-1-(4-acetoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]phenyl}acrylic acid methyl ester,n/a,30587,bmse010246,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,30587,bmse010246,3
1,lignin_cw_compound_86,natural abundance,,,1,lignin_cw_compound_86,,Solute,Saturated,,,1,,Richard F. Helm,3-{4-[3-Acetoxy-1-(4-acetoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]phenyl}acrylic acid methyl ester,n/a,30605,bmse010247,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30605,bmse010247,1
1,lignin_cw_compound_86,natural abundance,,,1,lignin_cw_compound_86,,Solute,Saturated,,,1,,Richard F. Helm,3-{4-[3-Acetoxy-1-(4-acetoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]phenyl}acrylic acid methyl ester,n/a,30606,bmse010247,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,30606,bmse010247,2
1,lignin_cw_compound_86,natural abundance,,,1,lignin_cw_compound_86,,Solute,Saturated,,,1,,Richard F. Helm,3-{4-[3-Acetoxy-1-(4-acetoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]phenyl}acrylic acid methyl ester,n/a,30607,bmse010247,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,30607,bmse010247,3
1,Coniferyl alcohol,natural abundance,,,1,Coniferyl-alcohol,,Solute,60,,,mg/ml,,Aldrich,Coniferyl alcohol,n/a,30625,bmse010248,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30625,bmse010248,1
1,Coniferyl alcohol,natural abundance,,,1,Coniferyl-alcohol,,Solute,60,,,mg/ml,,Aldrich,Coniferyl alcohol,n/a,30626,bmse010248,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30626,bmse010248,2
1,Coniferyl alcohol,natural abundance,,,1,Coniferyl-alcohol,,Solute,60,,,mg/ml,,Aldrich,Coniferyl alcohol,n/a,30627,bmse010248,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30627,bmse010248,3
1,lignin_cw_compound_88,natural abundance,,,1,lignin_cw_compound_88,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propane-1,3-diol",n/a,30645,bmse010249,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30645,bmse010249,1
1,lignin_cw_compound_88,natural abundance,,,1,lignin_cw_compound_88,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propane-1,3-diol",n/a,30646,bmse010249,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,30646,bmse010249,2
1,lignin_cw_compound_88,natural abundance,,,1,lignin_cw_compound_88,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propane-1,3-diol",n/a,30647,bmse010249,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,30647,bmse010249,3
1,lignin_cw_compound_89,natural abundance,,,1,lignin_cw_compound_89,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[4-(1-hydroxyethyl)-2,6-dimethoxyphenoxy]propane-1,3-diol",n/a,30665,bmse010250,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30665,bmse010250,1
1,lignin_cw_compound_89,natural abundance,,,1,lignin_cw_compound_89,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[4-(1-hydroxyethyl)-2,6-dimethoxyphenoxy]propane-1,3-diol",n/a,30666,bmse010250,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,30666,bmse010250,2
1,lignin_cw_compound_89,natural abundance,,,1,lignin_cw_compound_89,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[4-(1-hydroxyethyl)-2,6-dimethoxyphenoxy]propane-1,3-diol",n/a,30667,bmse010250,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,30667,bmse010250,3
1,Syringylglycerol-B-guaiacyl ether,natural abundance,,,1,Syringylglycerol-B-guaiacyl-ether,,Solute,Saturated,,,1,,John Ralph Lab,Syringylglycerol-B-guaiacyl ether,n/a,30685,bmse010251,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30685,bmse010251,1
1,Syringylglycerol-B-guaiacyl ether,natural abundance,,,1,Syringylglycerol-B-guaiacyl-ether,,Solute,Saturated,,,1,,John Ralph Lab,Syringylglycerol-B-guaiacyl ether,n/a,30686,bmse010251,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30686,bmse010251,2
1,Syringylglycerol-B-guaiacyl ether,natural abundance,,,1,Syringylglycerol-B-guaiacyl-ether,,Solute,Saturated,,,1,,John Ralph Lab,Syringylglycerol-B-guaiacyl ether,n/a,30687,bmse010251,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30687,bmse010251,3
1,lignin_cw_compound_91,natural abundance,,,1,lignin_cw_compound_91,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[4-(1-hydroxyethyl)phenoxy]propane-1,3-diol",n/a,30705,bmse010252,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30705,bmse010252,1
1,lignin_cw_compound_91,natural abundance,,,1,lignin_cw_compound_91,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[4-(1-hydroxyethyl)phenoxy]propane-1,3-diol",n/a,30706,bmse010252,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,30706,bmse010252,2
1,lignin_cw_compound_91,natural abundance,,,1,lignin_cw_compound_91,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[4-(1-hydroxyethyl)phenoxy]propane-1,3-diol",n/a,30707,bmse010252,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,30707,bmse010252,3
1,lignin_cw_compound_92,natural abundance,,,1,lignin_cw_compound_92,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy)propan-1-one",n/a,30725,bmse010253,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30725,bmse010253,1
1,lignin_cw_compound_92,natural abundance,,,1,lignin_cw_compound_92,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy)propan-1-one",n/a,30726,bmse010253,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,30726,bmse010253,2
1,lignin_cw_compound_92,natural abundance,,,1,lignin_cw_compound_92,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy)propan-1-one",n/a,30727,bmse010253,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,30727,bmse010253,3
1,Phenyl benzoate,natural abundance,,,1,Phenyl-benzoate,,Solute,120,,,mg/ml,,Aldrich,Phenyl benzoate,n/a,30745,bmse010254,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30745,bmse010254,1
1,Phenyl benzoate,natural abundance,,,1,Phenyl-benzoate,,Solute,120,,,mg/ml,,Aldrich,Phenyl benzoate,n/a,30746,bmse010254,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30746,bmse010254,2
1,Phenyl benzoate,natural abundance,,,1,Phenyl-benzoate,,Solute,120,,,mg/ml,,Aldrich,Phenyl benzoate,n/a,30747,bmse010254,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30747,bmse010254,3
1,Ethyl 4-hydroxybenzoate,natural abundance,,,1,Ethyl-4-hydroxybenzoate,,Solute,120,,,mg/ml,,Aldrich,Ethyl 4-hydroxybenzoate,n/a,30765,bmse010255,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30765,bmse010255,1
1,Ethyl 4-hydroxybenzoate,natural abundance,,,1,Ethyl-4-hydroxybenzoate,,Solute,120,,,mg/ml,,Aldrich,Ethyl 4-hydroxybenzoate,n/a,30766,bmse010255,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30766,bmse010255,2
1,Ethyl 4-hydroxybenzoate,natural abundance,,,1,Ethyl-4-hydroxybenzoate,,Solute,120,,,mg/ml,,Aldrich,Ethyl 4-hydroxybenzoate,n/a,30767,bmse010255,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30767,bmse010255,3
1,Cinnamyl alcohol,natural abundance,,,1,Cinnamyl-alcohol,,Solute,120,,,mg/ml,,Fluka,Cinnamyl alcohol,n/a,30785,bmse010256,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30785,bmse010256,1
1,Cinnamyl alcohol,natural abundance,,,1,Cinnamyl-alcohol,,Solute,120,,,mg/ml,,Fluka,Cinnamyl alcohol,n/a,30786,bmse010256,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30786,bmse010256,2
1,Cinnamyl alcohol,natural abundance,,,1,Cinnamyl-alcohol,,Solute,120,,,mg/ml,,Fluka,Cinnamyl alcohol,n/a,30787,bmse010256,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30787,bmse010256,3
1,Cinnamaldehyde,natural abundance,,,1,Cinnamaldehyde,,Solute,120,,,mg/ml,,Fluka,Cinnamaldehyde,n/a,30805,bmse010257,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30805,bmse010257,1
1,Cinnamaldehyde,natural abundance,,,1,Cinnamaldehyde,,Solute,120,,,mg/ml,,Fluka,Cinnamaldehyde,n/a,30806,bmse010257,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30806,bmse010257,2
1,Cinnamaldehyde,natural abundance,,,1,Cinnamaldehyde,,Solute,120,,,mg/ml,,Fluka,Cinnamaldehyde,n/a,30807,bmse010257,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30807,bmse010257,3
1,lignin_cw_compound_97,natural abundance,,,1,lignin_cw_compound_97,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-1,3-diacetoxy-2-[4-(1-acetoxyethyl)-2-methoxyphenoxy]",n/a,30825,bmse010258,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30825,bmse010258,1
1,lignin_cw_compound_97,natural abundance,,,1,lignin_cw_compound_97,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-1,3-diacetoxy-2-[4-(1-acetoxyethyl)-2-methoxyphenoxy]",n/a,30826,bmse010258,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,30826,bmse010258,2
1,lignin_cw_compound_97,natural abundance,,,1,lignin_cw_compound_97,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-1,3-diacetoxy-2-[4-(1-acetoxyethyl)-2-methoxyphenoxy]",n/a,30827,bmse010258,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,30827,bmse010258,3
1,lignin_cw_compound_98,natural abundance,,,1,lignin_cw_compound_98,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-1,3-diacetoxy-2-[4-(1-acetoxyethyl)-2,6-dimethoxyphenoxy]propane",n/a,30845,bmse010259,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30845,bmse010259,1
1,lignin_cw_compound_98,natural abundance,,,1,lignin_cw_compound_98,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-1,3-diacetoxy-2-[4-(1-acetoxyethyl)-2,6-dimethoxyphenoxy]propane",n/a,30846,bmse010259,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,30846,bmse010259,2
1,lignin_cw_compound_98,natural abundance,,,1,lignin_cw_compound_98,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-1,3-diacetoxy-2-[4-(1-acetoxyethyl)-2,6-dimethoxyphenoxy]propane",n/a,30847,bmse010259,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,30847,bmse010259,3
1,lignin_cw_compound_99,natural abundance,,,1,lignin_cw_compound_99,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-1,3-diacetoxy-2-(2-methoxyphenoxy)propane",n/a,30865,bmse010260,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,30865,bmse010260,1
1,lignin_cw_compound_99,natural abundance,,,1,lignin_cw_compound_99,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-1,3-diacetoxy-2-(2-methoxyphenoxy)propane",n/a,30866,bmse010260,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,30866,bmse010260,2
1,lignin_cw_compound_99,natural abundance,,,1,lignin_cw_compound_99,,Solute,Saturated,,,1,,Sally Ralph,"1-(4-acetoxy-3,5-dimethoxyphenyl)-1,3-diacetoxy-2-(2-methoxyphenoxy)propane",n/a,30867,bmse010260,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,30867,bmse010260,3
1,lignin_cw_compound_1007,natural abundance,,,1,lignin_cw_compound_1007,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Acetoxy-3-methoxyphenyl) acrylic acid 3-acetoxy-1-(4-acetoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy) propyl ester,n/a,30885,bmse010261,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30885,bmse010261,1
1,lignin_cw_compound_1008,natural abundance,,,1,lignin_cw_compound_1008,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Acetoxy-3-methoxyphenyl) acrylic acid 3-acetoxy-1-(4-acetoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy) propyl ester,n/a,30899,bmse010262,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30899,bmse010262,1
1,lignin_cw_compound_1009,natural abundance,,,1,lignin_cw_compound_1009,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Acetoxyphenyl) acrylic acid 3-(4-acetoxy-3- methoxyphenyl)-2-(2-methoxyphenoxy)-3-oxopropyl ester,n/a,30913,bmse010263,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30913,bmse010263,1
1,coniferyl alcohol,natural abundance,,,1,coniferyl-alcohol,,Solute,Saturated,,,mg/ml,,Stephane Quideau,coniferyl alcohol,n/a,31221,bmse010285,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31221,bmse010285,1
1,lignin_cw_compound_1010,natural abundance,,,1,lignin_cw_compound_1010,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Acetoxy-3-methoxyphenyl) acrylic acid 3-(4-acetoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)-3-oxopropyl ester,n/a,30927,bmse010264,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30927,bmse010264,1
1,lignin_cw_compound_1011,natural abundance,,,1,lignin_cw_compound_1011,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Acetoxyphenyl) acrylic acid 3-(4-acetoxy-3-methoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy) propyl ester,n/a,30941,bmse010265,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30941,bmse010265,1
1,lignin_cw_compound_1012,natural abundance,,,1,lignin_cw_compound_1012,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Acetoxyphenyl) acrylic acid 3-(4-acetoxy-3-methoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy) propyl ester,n/a,30955,bmse010266,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30955,bmse010266,1
1,lignin_cw_compound_1013,natural abundance,,,1,lignin_cw_compound_1013,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Acetoxy-3-methoxyphenyl) acrylic acid 3-(4-acetoxy-3-methoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy) propyl ester,n/a,30969,bmse010267,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30969,bmse010267,1
1,lignin_cw_compound_1014,natural abundance,,,1,lignin_cw_compound_1014,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Acetoxy-3-methoxyphenyl) acrylic acid 3-(4-acetoxy-3-methoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy) propyl ester,n/a,30983,bmse010268,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30983,bmse010268,1
1,lignin_cw_compound_1015,natural abundance,,,1,lignin_cw_compound_1015,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Hydroxyphenyl) acrylic acid 3-hydroxy-3-(4- hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy) propyl ester,n/a,30997,bmse010269,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,30997,bmse010269,1
1,lignin_cw_compound_1016,natural abundance,,,1,lignin_cw_compound_1016,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Hydroxyphenyl) acrylic acid 3-hydroxy-3-(4- hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy) propyl ester,n/a,31011,bmse010270,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31011,bmse010270,1
1,lignin_cw_compound_1017,natural abundance,,,1,lignin_cw_compound_1017,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Hydroxy-3-methoxyphenyl) acrylic acid 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy) propyl ester,n/a,31025,bmse010271,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31025,bmse010271,1
1,lignin_cw_compound_1018,natural abundance,,,1,lignin_cw_compound_1018,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-Hydroxy-3-methoxyphenyl) acrylic acid 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy) propyl ester,n/a,31039,bmse010272,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31039,bmse010272,1
1,lignin_cw_compound_1019,natural abundance,,,1,lignin_cw_compound_1019,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-acetoxyphenyl) acrylic acid 3-acetoxy-3-(4-acetoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy) propyl ester,n/a,31053,bmse010273,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31053,bmse010273,1
1,lignin_cw_compound_1020,natural abundance,,,1,lignin_cw_compound_1020,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-acetoxyphenyl) acrylic acid 3-acetoxy-3-(4-acetoxy-3- methoxyphenyl)-2-(2-methoxyphenoxy) propyl ester,n/a,31067,bmse010274,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31067,bmse010274,1
1,lignin_cw_compound_1021,natural abundance,,,1,lignin_cw_compound_1021,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-acetoxyphenyl) acrylic acid 3-acetoxy-3-(4-acetoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy) propyl ester,n/a,31081,bmse010275,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31081,bmse010275,1
1,lignin_cw_compound_1022,natural abundance,,,1,lignin_cw_compound_1022,,Solute,Saturated,,,1,,Richard F. Helm,3-(4-acetoxyphenyl) acrylic acid 3-acetoxy-3-(4-acetoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy) propyl ester,n/a,31095,bmse010276,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31095,bmse010276,1
1,lignin_cw_compound_1023,natural abundance,,,1,lignin_cw_compound_1023,,Solute,Saturated,,,1,,Richard F. Helm,"3-(4-acetoxyphenyl) acrylic acid 4-[1,3-diacetoxy-2- (2-methoxyphenoxy) propyl] phenyl ester",n/a,31109,bmse010277,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31109,bmse010277,1
1,lignin_cw_compound_1024,natural abundance,,,1,lignin_cw_compound_1024,,Solute,Saturated,,,1,,Richard F. Helm,"3-(4-acetoxyphenyl) acrylic acid 4-[1,3-diacetoxy-2- (2-methoxyphenoxy) propyl] phenyl ester",n/a,31123,bmse010278,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31123,bmse010278,1
1,lignin_cw_compound_1025,natural abundance,,,1,lignin_cw_compound_1025,,Solute,Saturated,,,1,,Richard F. Helm,"3-(4-acetoxy-3-methoxyphenyl) acrylic acid 4-[1,3-diacetoxy-2-(2-methoxyphenoxy) propyl] phenyl ester",n/a,31137,bmse010279,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31137,bmse010279,1
1,lignin_cw_compound_1026,natural abundance,,,1,lignin_cw_compound_1026,,Solute,Saturated,,,1,,Richard F. Helm,"3-(4-acetoxy-3-methoxyphenyl) acrylic acid 4-[1,3-diacetoxy-2-(2-methoxyphenoxy) propyl] phenyl ester",n/a,31151,bmse010280,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31151,bmse010280,1
1,lignin_cw_compound_1027,natural abundance,,,1,lignin_cw_compound_1027,,Solute,Saturated,,,1,,Richard F. Helm,Acetic acid 2-methoxy-4-[2-(2-methoxyphenoxy) acetyl] phenyl ester,n/a,31165,bmse010281,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31165,bmse010281,1
1,lignin_cw_compound_1028,natural abundance,,,1,lignin_cw_compound_1028,,Solute,Saturated,,,1,,Richard F. Helm,Acetic acid 4-[3-hydroxy-2-(2-methoxyphenoxy) propionyl]-2-methoxyphenyl ester,n/a,31179,bmse010282,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31179,bmse010282,1
1,lignin_cw_compound_1029,natural abundance,,,1,lignin_cw_compound_1029,,Solute,Saturated,,,1,,Richard F. Helm,Acetic acid 3-acetoxy-3-(4-hydroxy-3-methoxyphenyl) -2-(2-methoxyphenoxy) propyl ester,n/a,31193,bmse010283,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31193,bmse010283,1
1,lignin_cw_compound_1030,natural abundance,,,1,lignin_cw_compound_1030,,Solute,Saturated,,,1,,Richard F. Helm,Acetic acid 3-acetoxy-3-(4-hydroxy-3-methoxyphenyl) -2-(2-methoxyphenoxy) propyl ester,n/a,31207,bmse010284,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31207,bmse010284,1
1,coniferyl alcohol,natural abundance,,,1,coniferyl-alcohol,,Solute,Saturated,,,mg/ml,,Stephane Quideau,coniferyl alcohol,n/a,31222,bmse010285,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31222,bmse010285,2
1,coniferyl alcohol,natural abundance,,,1,coniferyl-alcohol,,Solute,Saturated,,,mg/ml,,Stephane Quideau,coniferyl alcohol,n/a,31223,bmse010285,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31223,bmse010285,3
1,sinapyl alcohol,natural abundance,,,1,sinapyl-alcohol,,Solute,Saturated,,,mg/ml,,Stephane Quideau,sinapyl alcohol,n/a,31241,bmse010286,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31241,bmse010286,1
1,sinapyl alcohol,natural abundance,,,1,sinapyl-alcohol,,Solute,Saturated,,,mg/ml,,Stephane Quideau,sinapyl alcohol,n/a,31242,bmse010286,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31242,bmse010286,2
1,sinapyl alcohol,natural abundance,,,1,sinapyl-alcohol,,Solute,Saturated,,,mg/ml,,Stephane Quideau,sinapyl alcohol,n/a,31243,bmse010286,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31243,bmse010286,3
1,p-coumaryl alcohol,natural abundance,,,1,p-coumaryl-alcohol,,Solute,Saturated,,,mg/ml,,Stephane Quideau,p-coumaryl alcohol,n/a,31261,bmse010287,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31261,bmse010287,1
1,p-coumaryl alcohol,natural abundance,,,1,p-coumaryl-alcohol,,Solute,Saturated,,,mg/ml,,Stephane Quideau,p-coumaryl alcohol,n/a,31262,bmse010287,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31262,bmse010287,2
1,p-coumaryl alcohol,natural abundance,,,1,p-coumaryl-alcohol,,Solute,Saturated,,,mg/ml,,Stephane Quideau,p-coumaryl alcohol,n/a,31263,bmse010287,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31263,bmse010287,3
1,lignin_cw_compound_2005,natural abundance,,,1,lignin_cw_compound_2005,,Solute,Saturated,,,1,,Stephane Quideau,"Acetic acid 4-[3-acetoxymethyl-5-(3-acetoxypropenyl)- 7-methoxy-2,3-dihydrobenzofuran-2-yl]-2-methoxyphenyl ester",n/a,31281,bmse010288,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31281,bmse010288,1
1,lignin_cw_compound_2005,natural abundance,,,1,lignin_cw_compound_2005,,Solute,Saturated,,,1,,Stephane Quideau,"Acetic acid 4-[3-acetoxymethyl-5-(3-acetoxypropenyl)- 7-methoxy-2,3-dihydrobenzofuran-2-yl]-2-methoxyphenyl ester",n/a,31282,bmse010288,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31282,bmse010288,2
1,lignin_cw_compound_2005,natural abundance,,,1,lignin_cw_compound_2005,,Solute,Saturated,,,1,,Stephane Quideau,"Acetic acid 4-[3-acetoxymethyl-5-(3-acetoxypropenyl)- 7-methoxy-2,3-dihydrobenzofuran-2-yl]-2-methoxyphenyl ester",n/a,31283,bmse010288,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31283,bmse010288,3
1,lignin_cw_compound_2006,natural abundance,,,1,lignin_cw_compound_2006,,Solute,Saturated,,,1,,Stephane Quideau,"5-(2-Ethoxycarbonylvinyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydrobenzofuran-3-carboxylic acid ethyl ester",n/a,31301,bmse010289,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31301,bmse010289,1
1,lignin_cw_compound_2006,natural abundance,,,1,lignin_cw_compound_2006,,Solute,Saturated,,,1,,Stephane Quideau,"5-(2-Ethoxycarbonylvinyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydrobenzofuran-3-carboxylic acid ethyl ester",n/a,31302,bmse010289,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31302,bmse010289,2
1,lignin_cw_compound_2006,natural abundance,,,1,lignin_cw_compound_2006,,Solute,Saturated,,,1,,Stephane Quideau,"5-(2-Ethoxycarbonylvinyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydrobenzofuran-3-carboxylic acid ethyl ester",n/a,31303,bmse010289,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31303,bmse010289,3
1,lignin_cw_compound_2008,natural abundance,,,1,lignin_cw_compound_2008,,Solute,Saturated,,,1,,Stephane Quideau,dilactone from ferulic acid,n/a,31321,bmse010290,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31321,bmse010290,1
1,lignin_cw_compound_2008,natural abundance,,,1,lignin_cw_compound_2008,,Solute,Saturated,,,1,,Stephane Quideau,dilactone from ferulic acid,n/a,31322,bmse010290,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31322,bmse010290,2
1,lignin_cw_compound_2008,natural abundance,,,1,lignin_cw_compound_2008,,Solute,Saturated,,,1,,Stephane Quideau,dilactone from ferulic acid,n/a,31323,bmse010290,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31323,bmse010290,3
1,coniferyl p-coumarate,natural abundance,,,1,coniferyl-p-coumarate,,Solute,Saturated,,,1,,John Ralph Lab,coniferyl p-coumarate,n/a,31341,bmse010291,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31341,bmse010291,1
1,coniferyl p-coumarate,natural abundance,,,1,coniferyl-p-coumarate,,Solute,Saturated,,,1,,John Ralph Lab,coniferyl p-coumarate,n/a,31342,bmse010291,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31342,bmse010291,2
1,coniferyl p-coumarate,natural abundance,,,1,coniferyl-p-coumarate,,Solute,Saturated,,,1,,John Ralph Lab,coniferyl p-coumarate,n/a,31343,bmse010291,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31343,bmse010291,3
1,lignin_cw_compound_2011,natural abundance,,,1,lignin_cw_compound_2011,,Solute,Saturated,,,1,,Stephane Quideau,Guaiacylglycerol-B-coniferyl ether peracetate,n/a,31361,bmse010292,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31361,bmse010292,1
1,lignin_cw_compound_2011,natural abundance,,,1,lignin_cw_compound_2011,,Solute,Saturated,,,1,,Stephane Quideau,Guaiacylglycerol-B-coniferyl ether peracetate,n/a,31362,bmse010292,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31362,bmse010292,2
1,lignin_cw_compound_2011,natural abundance,,,1,lignin_cw_compound_2011,,Solute,Saturated,,,1,,Stephane Quideau,Guaiacylglycerol-B-coniferyl ether peracetate,n/a,31363,bmse010292,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31363,bmse010292,3
1,lignin_cw_compound_2012,natural abundance,,,1,lignin_cw_compound_2012,,Solute,Saturated,,,1,,Stephane Quideau,Guaiacyl glycerol-B-coniferyl ether peracetate,n/a,31381,bmse010293,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31381,bmse010293,1
1,lignin_cw_compound_2012,natural abundance,,,1,lignin_cw_compound_2012,,Solute,Saturated,,,1,,Stephane Quideau,Guaiacyl glycerol-B-coniferyl ether peracetate,n/a,31382,bmse010293,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31382,bmse010293,2
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,32237,bmse010343,1
1,lignin_cw_compound_2012,natural abundance,,,1,lignin_cw_compound_2012,,Solute,Saturated,,,1,,Stephane Quideau,Guaiacyl glycerol-B-coniferyl ether peracetate,n/a,31383,bmse010293,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31383,bmse010293,3
1,lignin_cw_compound_2015,natural abundance,,,1,lignin_cw_compound_2015,,Solute,Saturated,,,1,,Stephane Quideau,"Guaiacylglycerol-A,B-bis-coniferyl ether",n/a,31401,bmse010294,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31401,bmse010294,1
1,lignin_cw_compound_2015,natural abundance,,,1,lignin_cw_compound_2015,,Solute,Saturated,,,1,,Stephane Quideau,"Guaiacylglycerol-A,B-bis-coniferyl ether",n/a,31402,bmse010294,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31402,bmse010294,2
1,lignin_cw_compound_2015,natural abundance,,,1,lignin_cw_compound_2015,,Solute,Saturated,,,1,,Stephane Quideau,"Guaiacylglycerol-A,B-bis-coniferyl ether",n/a,31403,bmse010294,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31403,bmse010294,3
1,lignin_cw_compound_2016,natural abundance,,,1,lignin_cw_compound_2016,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2016,n/a,31421,bmse010295,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31421,bmse010295,1
1,lignin_cw_compound_2016,natural abundance,,,1,lignin_cw_compound_2016,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2016,n/a,31422,bmse010295,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31422,bmse010295,2
1,lignin_cw_compound_2016,natural abundance,,,1,lignin_cw_compound_2016,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2016,n/a,31423,bmse010295,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31423,bmse010295,3
1,lignin_cw_compound_2018,natural abundance,,,1,lignin_cw_compound_2018,,Solute,Saturated,,,1,,Stephane Quideau,beta-5-dehydrodiferulic acid,n/a,31441,bmse010296,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31441,bmse010296,1
1,lignin_cw_compound_2018,natural abundance,,,1,lignin_cw_compound_2018,,Solute,Saturated,,,1,,Stephane Quideau,beta-5-dehydrodiferulic acid,n/a,31442,bmse010296,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31442,bmse010296,2
1,lignin_cw_compound_2018,natural abundance,,,1,lignin_cw_compound_2018,,Solute,Saturated,,,1,,Stephane Quideau,beta-5-dehydrodiferulic acid,n/a,31443,bmse010296,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31443,bmse010296,3
1,Pinoresinol,natural abundance,,,1,Pinoresinol,,Solute,Saturated,,,mg/ml,,Stephane Quideau,Pinoresinol,n/a,31461,bmse010297,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31461,bmse010297,1
1,Pinoresinol,natural abundance,,,1,Pinoresinol,,Solute,Saturated,,,mg/ml,,Stephane Quideau,Pinoresinol,n/a,31462,bmse010297,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31462,bmse010297,2
1,Pinoresinol,natural abundance,,,1,Pinoresinol,,Solute,Saturated,,,mg/ml,,Stephane Quideau,Pinoresinol,n/a,31463,bmse010297,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31463,bmse010297,3
1,lignin_cw_compound_2022,natural abundance,,,1,lignin_cw_compound_2022,,Solute,Saturated,,,1,,Stephane Quideau,"Guaiacylglycerol-A,B-bis coniferyl ether acetate",n/a,31481,bmse010298,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31481,bmse010298,1
1,lignin_cw_compound_2022,natural abundance,,,1,lignin_cw_compound_2022,,Solute,Saturated,,,1,,Stephane Quideau,"Guaiacylglycerol-A,B-bis coniferyl ether acetate",n/a,31482,bmse010298,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31482,bmse010298,2
1,lignin_cw_compound_2022,natural abundance,,,1,lignin_cw_compound_2022,,Solute,Saturated,,,1,,Stephane Quideau,"Guaiacylglycerol-A,B-bis coniferyl ether acetate",n/a,31483,bmse010298,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31483,bmse010298,3
1,lignin_cw_compound_2026,natural abundance,,,1,lignin_cw_compound_2026,,Solute,Saturated,,,1,,Stephane Quideau,"11-hydroxy-(4-hydroxy-3methoxyphenyl)-10-methoxy-3a,4,6,6a-tetrahydro 3H-3,4-benzenofuro [3,4-c]f uran-1-one",n/a,31501,bmse010299,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31501,bmse010299,1
1,lignin_cw_compound_2026,natural abundance,,,1,lignin_cw_compound_2026,,Solute,Saturated,,,1,,Stephane Quideau,"11-hydroxy-(4-hydroxy-3methoxyphenyl)-10-methoxy-3a,4,6,6a-tetrahydro 3H-3,4-benzenofuro [3,4-c]f uran-1-one",n/a,31502,bmse010299,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31502,bmse010299,2
1,lignin_cw_compound_2026,natural abundance,,,1,lignin_cw_compound_2026,,Solute,Saturated,,,1,,Stephane Quideau,"11-hydroxy-(4-hydroxy-3methoxyphenyl)-10-methoxy-3a,4,6,6a-tetrahydro 3H-3,4-benzenofuro [3,4-c]f uran-1-one",n/a,31503,bmse010299,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31503,bmse010299,3
1,lignin_cw_compound_2031,natural abundance,,,1,lignin_cw_compound_2031,,Solute,Saturated,,,1,,Stephane Quideau,"4,4?-dihydroxy-3,3?-dimethoxy-B,B?-bicinnamic acid",n/a,31521,bmse010300,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31521,bmse010300,1
1,lignin_cw_compound_2031,natural abundance,,,1,lignin_cw_compound_2031,,Solute,Saturated,,,1,,Stephane Quideau,"4,4?-dihydroxy-3,3?-dimethoxy-B,B?-bicinnamic acid",n/a,31522,bmse010300,2
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31522,bmse010300,2
1,lignin_cw_compound_2032,natural abundance,,,1,lignin_cw_compound_2032,,Solute,Saturated,,,1,,Stephane Quideau,"G?-methoxy-4,4?-dihydroxy-3,3?-dimethoxy-B,B?-bicinnamic acid",n/a,31538,bmse010301,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31538,bmse010301,1
1,lignin_cw_compound_2035,natural abundance,,,1,lignin_cw_compound_2035,,Solute,Saturated,,,1,,Stephane Quideau,"Dimethyl 7-hydroxy-6-methoxy-1-(4-hydroxy-3-methoxyphenyl)-trans-1,2-dihydronaphtlalene-2,3-dicarboxylate",n/a,31552,bmse010302,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31552,bmse010302,1
1,lignin_cw_compound_2035,natural abundance,,,1,lignin_cw_compound_2035,,Solute,Saturated,,,1,,Stephane Quideau,"Dimethyl 7-hydroxy-6-methoxy-1-(4-hydroxy-3-methoxyphenyl)-trans-1,2-dihydronaphtlalene-2,3-dicarboxylate",n/a,31553,bmse010302,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31553,bmse010302,2
1,lignin_cw_compound_2035,natural abundance,,,1,lignin_cw_compound_2035,,Solute,Saturated,,,1,,Stephane Quideau,"Dimethyl 7-hydroxy-6-methoxy-1-(4-hydroxy-3-methoxyphenyl)-trans-1,2-dihydronaphtlalene-2,3-dicarboxylate",n/a,31554,bmse010302,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31554,bmse010302,3
1,lignin_cw_compound_2036,natural abundance,,,1,lignin_cw_compound_2036,,Solute,Saturated,,,1,,Stephane Quideau,B-B-coupled dehydrodiferulic acid,n/a,31572,bmse010303,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31572,bmse010303,1
1,lignin_cw_compound_2036,natural abundance,,,1,lignin_cw_compound_2036,,Solute,Saturated,,,1,,Stephane Quideau,B-B-coupled dehydrodiferulic acid,n/a,31573,bmse010303,2
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31573,bmse010303,2
1,lignin_cw_compound_2038,natural abundance,,,1,lignin_cw_compound_2038,,Solute,Saturated,,,1,,Stephane Quideau,4-0-5-coupled dehydrodivanillin,n/a,31589,bmse010304,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31589,bmse010304,1
1,lignin_cw_compound_2038,natural abundance,,,1,lignin_cw_compound_2038,,Solute,Saturated,,,1,,Stephane Quideau,4-0-5-coupled dehydrodivanillin,n/a,31590,bmse010304,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31590,bmse010304,2
1,lignin_cw_compound_2038,natural abundance,,,1,lignin_cw_compound_2038,,Solute,Saturated,,,1,,Stephane Quideau,4-0-5-coupled dehydrodivanillin,n/a,31591,bmse010304,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31591,bmse010304,3
1,lignin_cw_compound_2040,natural abundance,,,1,lignin_cw_compound_2040,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2040,n/a,31609,bmse010305,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31609,bmse010305,1
1,lignin_cw_compound_2040,natural abundance,,,1,lignin_cw_compound_2040,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2040,n/a,31610,bmse010305,2
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31610,bmse010305,2
1,lignin_cw_compound_2041,natural abundance,,,1,lignin_cw_compound_2041,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2041,n/a,31626,bmse010306,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31626,bmse010306,1
1,lignin_cw_compound_2041,natural abundance,,,1,lignin_cw_compound_2041,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2041,n/a,31627,bmse010306,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31627,bmse010306,2
1,lignin_cw_compound_2041,natural abundance,,,1,lignin_cw_compound_2041,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2041,n/a,31628,bmse010306,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31628,bmse010306,3
1,lignin_cw_compound_2042,natural abundance,,,1,lignin_cw_compound_2042,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2042,n/a,31646,bmse010307,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31646,bmse010307,1
1,lignin_cw_compound_2042,natural abundance,,,1,lignin_cw_compound_2042,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2042,n/a,31647,bmse010307,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31647,bmse010307,2
1,lignin_cw_compound_2042,natural abundance,,,1,lignin_cw_compound_2042,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2042,n/a,31648,bmse010307,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31648,bmse010307,3
1,lignin_cw_compound_2043,natural abundance,,,1,lignin_cw_compound_2043,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2043,n/a,31666,bmse010308,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31666,bmse010308,1
1,lignin_cw_compound_2043,natural abundance,,,1,lignin_cw_compound_2043,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2043,n/a,31667,bmse010308,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31667,bmse010308,2
1,lignin_cw_compound_2049,natural abundance,,,1,lignin_cw_compound_2049,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2049,n/a,31683,bmse010309,1
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,31683,bmse010309,1
1,lignin_cw_compound_2050,natural abundance,,,1,lignin_cw_compound_2050,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2050,n/a,31697,bmse010310,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31697,bmse010310,1
1,lignin_cw_compound_2050,natural abundance,,,1,lignin_cw_compound_2050,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2050,n/a,31698,bmse010310,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31698,bmse010310,2
1,lignin_cw_compound_2050,natural abundance,,,1,lignin_cw_compound_2050,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2050,n/a,31699,bmse010310,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31699,bmse010310,3
1,lignin_cw_compound_2052,natural abundance,,,1,lignin_cw_compound_2052,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2052,n/a,31717,bmse010311,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31717,bmse010311,1
1,lignin_cw_compound_2053,natural abundance,,,1,lignin_cw_compound_2053,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2053,n/a,31731,bmse010312,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31731,bmse010312,1
1,lignin_cw_compound_2057,natural abundance,,,1,lignin_cw_compound_2057,,Solute,Saturated,,,1,,Stephane Quideau,5-5 Dehydrodiferulate diethyl ester,n/a,31745,bmse010313,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31745,bmse010313,1
1,lignin_cw_compound_2057,natural abundance,,,1,lignin_cw_compound_2057,,Solute,Saturated,,,1,,Stephane Quideau,5-5 Dehydrodiferulate diethyl ester,n/a,31746,bmse010313,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31746,bmse010313,2
1,lignin_cw_compound_2057,natural abundance,,,1,lignin_cw_compound_2057,,Solute,Saturated,,,1,,Stephane Quideau,5-5 Dehydrodiferulate diethyl ester,n/a,31747,bmse010313,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31747,bmse010313,3
1,lignin_cw_compound_2058,natural abundance,,,1,lignin_cw_compound_2058,,Solute,Saturated,,,1,,Stephane Quideau,"5,5 Dehydrodiconiferyl Alcohol",n/a,31765,bmse010314,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31765,bmse010314,1
1,lignin_cw_compound_2062,natural abundance,,,1,lignin_cw_compound_2062,,Solute,Saturated,,,1,,Stephane Quideau,"Methyl 7-hydroxy-5-methoxy-1-(4-hydroxy-3-methoxyphenyl)- trans-1,1-dihydronapthalene-3-carboxylic Acid 2-carboxylate",n/a,31779,bmse010315,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31779,bmse010315,1
1,lignin_cw_compound_2063,natural abundance,,,1,lignin_cw_compound_2063,,Solute,Saturated,,,1,,Stephane Quideau,Dihydroconiferyl 4-hydroxydihydrocinnamate,n/a,31793,bmse010316,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31793,bmse010316,1
1,lignin_cw_compound_2063,natural abundance,,,1,lignin_cw_compound_2063,,Solute,Saturated,,,1,,Stephane Quideau,Dihydroconiferyl 4-hydroxydihydrocinnamate,n/a,31794,bmse010316,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31794,bmse010316,2
1,lignin_cw_compound_2063,natural abundance,,,1,lignin_cw_compound_2063,,Solute,Saturated,,,1,,Stephane Quideau,Dihydroconiferyl 4-hydroxydihydrocinnamate,n/a,31795,bmse010316,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31795,bmse010316,3
1,lignin_cw_compound_2064,natural abundance,,,1,lignin_cw_compound_2064,,Solute,Saturated,,,1,,Stephane Quideau,Dihydrosinapyl dihydro-p-coumarate,n/a,31813,bmse010317,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31813,bmse010317,1
1,lignin_cw_compound_2064,natural abundance,,,1,lignin_cw_compound_2064,,Solute,Saturated,,,1,,Stephane Quideau,Dihydrosinapyl dihydro-p-coumarate,n/a,31814,bmse010317,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31814,bmse010317,2
1,lignin_cw_compound_2064,natural abundance,,,1,lignin_cw_compound_2064,,Solute,Saturated,,,1,,Stephane Quideau,Dihydrosinapyl dihydro-p-coumarate,n/a,31815,bmse010317,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31815,bmse010317,3
1,Sinapyl p-coumarate,natural abundance,,,1,Sinapyl-p-coumarate,,Solute,Saturated,,,mg/ml,,Stephane Quideau,Sinapyl p-coumarate,n/a,31833,bmse010318,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31833,bmse010318,1
1,Sinapyl p-coumarate,natural abundance,,,1,Sinapyl-p-coumarate,,Solute,Saturated,,,mg/ml,,Stephane Quideau,Sinapyl p-coumarate,n/a,31834,bmse010318,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31834,bmse010318,2
1,Sinapyl p-coumarate,natural abundance,,,1,Sinapyl-p-coumarate,,Solute,Saturated,,,mg/ml,,Stephane Quideau,Sinapyl p-coumarate,n/a,31835,bmse010318,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31835,bmse010318,3
1,lignin_cw_compound_2066,natural abundance,,,1,lignin_cw_compound_2066,,Solute,Saturated,,,1,,Stephane Quideau,"2-(4-Acetoxy-3,5-dimethoxybenzoyl)-2-(2-methoxyphenoxy)ethyl 4-acetoxycinnamate",n/a,31853,bmse010319,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31853,bmse010319,1
1,lignin_cw_compound_2066,natural abundance,,,1,lignin_cw_compound_2066,,Solute,Saturated,,,1,,Stephane Quideau,"2-(4-Acetoxy-3,5-dimethoxybenzoyl)-2-(2-methoxyphenoxy)ethyl 4-acetoxycinnamate",n/a,31854,bmse010319,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31854,bmse010319,2
1,lignin_cw_compound_2066,natural abundance,,,1,lignin_cw_compound_2066,,Solute,Saturated,,,1,,Stephane Quideau,"2-(4-Acetoxy-3,5-dimethoxybenzoyl)-2-(2-methoxyphenoxy)ethyl 4-acetoxycinnamate",n/a,31855,bmse010319,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31855,bmse010319,3
1,lignin_cw_compound_2067,natural abundance,,,1,lignin_cw_compound_2067,,Solute,Saturated,,,1,,Stephane Quideau,"1(4-acetoxy-3,5-dimethoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy)propanone",n/a,31873,bmse010320,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31873,bmse010320,1
1,lignin_cw_compound_2068,natural abundance,,,1,lignin_cw_compound_2068,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2068,n/a,31887,bmse010321,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31887,bmse010321,1
1,Seco-isolariciresinol,natural abundance,,,1,Seco-isolariciresinol,,Solute,Saturated,,,mg/ml,,Stephane Quideau,Seco-isolariciresinol,n/a,31901,bmse010322,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31901,bmse010322,1
1,lignin_cw_compound_2071,natural abundance,,,1,lignin_cw_compound_2071,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2071,n/a,31915,bmse010323,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31915,bmse010323,1
1,lignin_cw_compound_2071,natural abundance,,,1,lignin_cw_compound_2071,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2071,n/a,31916,bmse010323,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31916,bmse010323,2
1,lignin_cw_compound_2071,natural abundance,,,1,lignin_cw_compound_2071,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2071,n/a,31917,bmse010323,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31917,bmse010323,3
1,lignin_cw_compound_2072,natural abundance,,,1,lignin_cw_compound_2072,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2072,n/a,31935,bmse010324,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31935,bmse010324,1
1,lignin_cw_compound_2072,natural abundance,,,1,lignin_cw_compound_2072,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2072,n/a,31936,bmse010324,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,31936,bmse010324,2
1,lignin_cw_compound_2072,natural abundance,,,1,lignin_cw_compound_2072,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2072,n/a,31937,bmse010324,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,31937,bmse010324,3
1,lignin_cw_compound_2073,natural abundance,,,1,lignin_cw_compound_2073,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2073,n/a,31955,bmse010325,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31955,bmse010325,1
1,lignin_cw_compound_2073,natural abundance,,,1,lignin_cw_compound_2073,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2073,n/a,31956,bmse010325,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31956,bmse010325,2
1,lignin_cw_compound_2073,natural abundance,,,1,lignin_cw_compound_2073,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2073,n/a,31957,bmse010325,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31957,bmse010325,3
1,lignin_cw_compound_2074,natural abundance,,,1,lignin_cw_compound_2074,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2074,n/a,31975,bmse010326,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,31975,bmse010326,1
1,lignin_cw_compound_2074,natural abundance,,,1,lignin_cw_compound_2074,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2074,n/a,31976,bmse010326,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31976,bmse010326,2
1,lignin_cw_compound_2074,natural abundance,,,1,lignin_cw_compound_2074,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2074,n/a,31977,bmse010326,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31977,bmse010326,3
1,lignin_cw_compound_2079,natural abundance,,,1,lignin_cw_compound_2079,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2079,n/a,31995,bmse010327,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,31995,bmse010327,1
1,lignin_cw_compound_2080,natural abundance,,,1,lignin_cw_compound_2080,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2080,n/a,32009,bmse010328,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32009,bmse010328,1
1,lignin_cw_compound_2081,natural abundance,,,1,lignin_cw_compound_2081,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2081,n/a,32023,bmse010329,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,32023,bmse010329,1
1,lignin_cw_compound_2081,natural abundance,,,1,lignin_cw_compound_2081,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2081,n/a,32024,bmse010329,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32024,bmse010329,2
1,lignin_cw_compound_2081,natural abundance,,,1,lignin_cw_compound_2081,,Solute,Saturated,,,1,,Stephane Quideau,lignin_cw_compound_2081,n/a,32025,bmse010329,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32025,bmse010329,3
1,lignin_cw_compound_3001,natural abundance,,,1,lignin_cw_compound_3001,,Solute,Saturated,,,1,,Sally Ralph,4-O-5 dehydrodiethylferulate,n/a,32043,bmse010330,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32043,bmse010330,1
1,lignin_cw_compound_3002,natural abundance,,,1,lignin_cw_compound_3002,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_3002,n/a,32057,bmse010331,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32057,bmse010331,1
1,lignin_cw_compound_3003,natural abundance,,,1,lignin_cw_compound_3003,,Solute,Saturated,,,1,,Sally Ralph,4-O-5 dehydrodiferulic acid,n/a,32071,bmse010332,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32071,bmse010332,1
1,lignin_cw_compound_3003,natural abundance,,,1,lignin_cw_compound_3003,,Solute,Saturated,,,1,,Sally Ralph,4-O-5 dehydrodiferulic acid,n/a,32072,bmse010332,2
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32072,bmse010332,2
1,lignin_cw_compound_3004,natural abundance,,,1,lignin_cw_compound_3004,,Solute,Saturated,,,1,,Liming Zhang,"1,2-diguaiacylpropane-1,3-diol",n/a,32088,bmse010333,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32088,bmse010333,1
1,lignin_cw_compound_3005,natural abundance,,,1,lignin_cw_compound_3005,,Solute,Saturated,,,1,,Liming Zhang,"Acetic acid3-acetoxy-2,3-bis-(4-acetoxy-3-methoxyphenyl)propyl ester",n/a,32102,bmse010334,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32102,bmse010334,1
1,lignin_cw_compound_3006,natural abundance,,,1,lignin_cw_compound_3006,,Solute,Saturated,,,1,,Liming Zhang,"Acetic acid3-acetoxy-2,3-bis-(4-acetoxy-3-methoxyphenyl)propyl ester",n/a,32116,bmse010335,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32116,bmse010335,1
1,lignin_cw_compound_3008,natural abundance,,,1,lignin_cw_compound_3008,,Solute,Saturated,,,1,,Liming Zhang,Acetic acid 3-acetoxy-3-(4-acetoxy-3-methoxyphenyl)- 2-[4-(3-acetoxypropenyl)-2-methoxyyphenoxy]propyl ester,n/a,32130,bmse010336,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32130,bmse010336,1
1,lignin_cw_compound_3010,natural abundance,,,1,lignin_cw_compound_3010,,Solute,Saturated,,,1,,Liming Zhang,Acetic acid 3-acetoxy-3-(4-acetoxy-3-methoxyphenyl)- 2-[2-methoxy-4-(3-oxopropenyl)phenoxy]propyl ester,n/a,32144,bmse010337,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,32144,bmse010337,1
1,lignin_cw_compound_3010,natural abundance,,,1,lignin_cw_compound_3010,,Solute,Saturated,,,1,,Liming Zhang,Acetic acid 3-acetoxy-3-(4-acetoxy-3-methoxyphenyl)- 2-[2-methoxy-4-(3-oxopropenyl)phenoxy]propyl ester,n/a,32145,bmse010337,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32145,bmse010337,2
1,lignin_cw_compound_3011,natural abundance,,,1,lignin_cw_compound_3011,,Solute,Saturated,,,1,,Liming Zhang,Acetic acid 3-acetoxy-3-(4-acetoxy-3-methoxyphenyl)- 2-[2-methoxy-4-(3-oxopropenyl)phenoxy]propyl ester,n/a,32161,bmse010338,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,32161,bmse010338,1
1,lignin_cw_compound_3011,natural abundance,,,1,lignin_cw_compound_3011,,Solute,Saturated,,,1,,Liming Zhang,Acetic acid 3-acetoxy-3-(4-acetoxy-3-methoxyphenyl)- 2-[2-methoxy-4-(3-oxopropenyl)phenoxy]propyl ester,n/a,32162,bmse010338,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32162,bmse010338,2
1,lignin_cw_compound_3014,natural abundance,,,1,lignin_cw_compound_3014,,Solute,Saturated,,,1,,Liming Zhang,"4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-1,3,3a,4,9,9a-hexahydronaphtho[2,3-c]furan-1,6-diol",n/a,32178,bmse010339,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32178,bmse010339,1
1,lignin_cw_compound_3015,natural abundance,,,1,lignin_cw_compound_3015,,Solute,Saturated,,,1,,Liming Zhang,"4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-1,3,3a,4,9,9a-hexahydronaphtho[2,3-c]furan-1,6-diol",n/a,32192,bmse010340,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32192,bmse010340,1
1,lignin_cw_compound_3016,natural abundance,,,1,lignin_cw_compound_3016,,Solute,Saturated,,,1,,Liming Zhang,"Acetic acid 4-(4-acetoxy-3-methoxyphenyl)-7-methoxy- 1-oxo-1,3,3a,4,9,9a-hexahydroanphtho[2,3-c]furan-6-yl ester",n/a,32206,bmse010341,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,32206,bmse010341,1
1,lignin_cw_compound_3016,natural abundance,,,1,lignin_cw_compound_3016,,Solute,Saturated,,,1,,Liming Zhang,"Acetic acid 4-(4-acetoxy-3-methoxyphenyl)-7-methoxy- 1-oxo-1,3,3a,4,9,9a-hexahydroanphtho[2,3-c]furan-6-yl ester",n/a,32207,bmse010341,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32207,bmse010341,2
1,lignin_cw_compound_3017,natural abundance,,,1,lignin_cw_compound_3017,,Solute,Saturated,,,1,,Liming Zhang,"6-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3a,4,9,9a-tetrahydro-3H-naphtho[2,3-c]furan-1-one",n/a,32223,bmse010342,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32223,bmse010342,1
1,lignin_cw_compound_3018,natural abundance,,,1,lignin_cw_compound_3018,,Solute,Saturated,,,1,,Liming Zhang,"Acetic acid 8-(4-acetoxy-3-methoxyphenyl)-6,7-bis-acetoxy methyl-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl ester",n/a,32237,bmse010343,1
1,lignin_cw_compound_3018,natural abundance,,,1,lignin_cw_compound_3018,,Solute,Saturated,,,1,,Liming Zhang,"Acetic acid 8-(4-acetoxy-3-methoxyphenyl)-6,7-bis-acetoxy methyl-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl ester",n/a,32238,bmse010343,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32238,bmse010343,2
1,lignin_cw_compound_3019,natural abundance,,,1,lignin_cw_compound_3019,,Solute,Saturated,,,1,,Sally Ralph,3-(4-{3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2[4-(2-methoxy carbonylvinyl)phenoxy]propoxy}phenyl)acrylic acid methyl ester,n/a,32254,bmse010344,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,32254,bmse010344,1
1,lignin_cw_compound_3019,natural abundance,,,1,lignin_cw_compound_3019,,Solute,Saturated,,,1,,Sally Ralph,3-(4-{3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2[4-(2-methoxy carbonylvinyl)phenoxy]propoxy}phenyl)acrylic acid methyl ester,n/a,32255,bmse010344,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,32255,bmse010344,2
1,lignin_cw_compound_3019,natural abundance,,,1,lignin_cw_compound_3019,,Solute,Saturated,,,1,,Sally Ralph,3-(4-{3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2[4-(2-methoxy carbonylvinyl)phenoxy]propoxy}phenyl)acrylic acid methyl ester,n/a,32256,bmse010344,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,32256,bmse010344,3
1,lignin_cw_compound_3020,natural abundance,,,1,lignin_cw_compound_3020,,Solute,Saturated,,,1,,Sally Ralph,"3-(4-{1-(3,4-dimethoxyphenyl)-3-hydroxy-2[4-(2-methoxy- carbonylvinyl)phenoxy]propoxy}phenyl)acrylic acid methyl ester",n/a,32274,bmse010345,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32274,bmse010345,1
1,lignin_cw_compound_3021,natural abundance,,,1,lignin_cw_compound_3021,,Solute,Saturated,,,1,,Sally Ralph,"3-(4-{3-carboxyoxy-1-(3,4-dimethoxyphenyl)-2-[4-(2-methoxy carbonylvinyl)phenoxy]propoxy}phenyl)acrylic acid methyl ester",n/a,32288,bmse010346,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32288,bmse010346,1
1,lignin_cw_compound_3022,natural abundance,,,1,lignin_cw_compound_3022,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_3022,n/a,32302,bmse010347,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,32302,bmse010347,1
1,lignin_cw_compound_3022,natural abundance,,,1,lignin_cw_compound_3022,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_3022,n/a,32303,bmse010347,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32303,bmse010347,2
1,lignin_cw_compound_3022,natural abundance,,,1,lignin_cw_compound_3022,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_3022,n/a,32304,bmse010347,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32304,bmse010347,3
1,lignin_cw_compound_3023,natural abundance,,,1,lignin_cw_compound_3023,,Solute,Saturated,,,1,,Sally Ralph,"3-(4-{1-(3,4-dimethoxyphenyl)-3-hydroxy-2-[2-methoxy-4-(2-methoxycarbonylvinyl)phenoxy]propoxy}phenyl)acrylic acid methyl ester",n/a,32322,bmse010348,1
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,32322,bmse010348,1
1,lignin_cw_compound_3025,natural abundance,,,1,lignin_cw_compound_3025,,Solute,Saturated,,,1,,Sally Ralph,3-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxy-4-propylphenoxy)propan-1-ol,n/a,32336,bmse010349,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,32336,bmse010349,1
1,lignin_cw_compound_3025,natural abundance,,,1,lignin_cw_compound_3025,,Solute,Saturated,,,1,,Sally Ralph,3-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxy-4-propylphenoxy)propan-1-ol,n/a,32337,bmse010349,2
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,32337,bmse010349,2
1,lignin_cw_compound_3025,natural abundance,,,1,lignin_cw_compound_3025,,Solute,Saturated,,,1,,Sally Ralph,3-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxy-4-propylphenoxy)propan-1-ol,n/a,32338,bmse010349,3
2,DMSO-d6,,,,1,,,Solvent,100,,,%,,,,,32338,bmse010349,3
1,lignin_cw_compound_3026,natural abundance,,,1,lignin_cw_compound_3026,,Solute,Saturated,,,1,,Sally Ralph,"2-(2,6-dimethoxy-4-propylphenoxy)-3-(4-hydroxy-3-methoxyphenyl)propan-1-ol",n/a,32356,bmse010350,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,32356,bmse010350,1
1,lignin_cw_compound_3026,natural abundance,,,1,lignin_cw_compound_3026,,Solute,Saturated,,,1,,Sally Ralph,"2-(2,6-dimethoxy-4-propylphenoxy)-3-(4-hydroxy-3-methoxyphenyl)propan-1-ol",n/a,32357,bmse010350,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32357,bmse010350,2
1,lignin_cw_compound_3026,natural abundance,,,1,lignin_cw_compound_3026,,Solute,Saturated,,,1,,Sally Ralph,"2-(2,6-dimethoxy-4-propylphenoxy)-3-(4-hydroxy-3-methoxyphenyl)propan-1-ol",n/a,32358,bmse010350,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32358,bmse010350,3
1,lignin_cw_compound_3027,natural abundance,,,1,lignin_cw_compound_3027,,Solute,Saturated,,,1,,Sally Ralph,"3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(2-methoxy-4-propylphenoxy)propan-1-ol",n/a,32376,bmse010351,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,32376,bmse010351,1
1,lignin_cw_compound_3027,natural abundance,,,1,lignin_cw_compound_3027,,Solute,Saturated,,,1,,Sally Ralph,"3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(2-methoxy-4-propylphenoxy)propan-1-ol",n/a,32377,bmse010351,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32377,bmse010351,2
1,lignin_cw_compound_3027,natural abundance,,,1,lignin_cw_compound_3027,,Solute,Saturated,,,1,,Sally Ralph,"3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(2-methoxy-4-propylphenoxy)propan-1-ol",n/a,32378,bmse010351,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32378,bmse010351,3
1,lignin_cw_compound_3028,natural abundance,,,1,lignin_cw_compound_3028,,Solute,Saturated,,,1,,Sally Ralph,"3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(2,5-dimethoxy-4-propylphenoxy)propan-1-ol",n/a,32396,bmse010352,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,32396,bmse010352,1
1,lignin_cw_compound_3028,natural abundance,,,1,lignin_cw_compound_3028,,Solute,Saturated,,,1,,Sally Ralph,"3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(2,5-dimethoxy-4-propylphenoxy)propan-1-ol",n/a,32397,bmse010352,2
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32397,bmse010352,2
1,lignin_cw_compound_3028,natural abundance,,,1,lignin_cw_compound_3028,,Solute,Saturated,,,1,,Sally Ralph,"3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(2,5-dimethoxy-4-propylphenoxy)propan-1-ol",n/a,32398,bmse010352,3
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32398,bmse010352,3
1,lignin_cw_compound_3031,natural abundance,,,1,lignin_cw_compound_3031,,Solute,Saturated,,,1,,Takayoshi Higuchi,beta-[4-(2-formylvinyl)-2-methoxyphenoxy] coniferyl aldehyde,n/a,32416,bmse010353,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32416,bmse010353,1
1,lignin_cw_compound_3033,natural abundance,,,1,lignin_cw_compound_3033,,Solute,Saturated,,,1,,Takayoshi Higuchi,"5,5'-bis-coniferyl aldehyde",n/a,32430,bmse010354,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32430,bmse010354,1
1,lignin_cw_compound_3034,natural abundance,,,1,lignin_cw_compound_3034,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_3034,n/a,32444,bmse010355,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32444,bmse010355,1
1,lignin_cw_compound_3035,natural abundance,,,1,lignin_cw_compound_3035,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_3035,n/a,32458,bmse010356,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32458,bmse010356,1
1,lignin_cw_compound_3036,natural abundance,,,1,lignin_cw_compound_3036,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_3036,n/a,32472,bmse010357,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32472,bmse010357,1
1,lignin_cw_compound_3037,natural abundance,,,1,lignin_cw_compound_3037,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_3037,n/a,32486,bmse010358,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32486,bmse010358,1
1,lignin_cw_compound_3039,natural abundance,,,1,lignin_cw_compound_3039,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_3039,n/a,32500,bmse010359,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32500,bmse010359,1
1,lignin_cw_compound_3040,natural abundance,,,1,lignin_cw_compound_3040,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_3040,n/a,32514,bmse010360,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32514,bmse010360,1
1,lignin_cw_compound_3041,natural abundance,,,1,lignin_cw_compound_3041,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_3041,n/a,32528,bmse010361,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32528,bmse010361,1
1,lignin_cw_compound_3042,natural abundance,,,1,lignin_cw_compound_3042,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_3042,n/a,32542,bmse010362,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32542,bmse010362,1
1,lignin_cw_compound_3043,natural abundance,,,1,lignin_cw_compound_3043,,Solute,Saturated,,,1,,Fachuang Lu,lignin_cw_compound_3043,n/a,32556,bmse010363,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32556,bmse010363,1
1,lignin_cw_compound_3044,natural abundance,,,1,lignin_cw_compound_3044,,Solute,Saturated,,,1,,Fachuang Lu,lignin_cw_compound_3044,n/a,32570,bmse010364,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32570,bmse010364,1
1,lignin_cw_compound_3045,natural abundance,,,1,lignin_cw_compound_3045,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_3045,n/a,32584,bmse010365,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32584,bmse010365,1
1,lignin_cw_compound_3045,natural abundance,,,1,lignin_cw_compound_3045,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_3045,n/a,32585,bmse010365,2
2,benzene,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32585,bmse010365,2
1,lignin_cw_compound_3046,natural abundance,,,1,lignin_cw_compound_3046,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_3046,n/a,32601,bmse010366,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32601,bmse010366,1
1,lignin_cw_compound_3047,natural abundance,,,1,lignin_cw_compound_3047,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_3047,n/a,32615,bmse010367,1
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,32615,bmse010367,1
1,6-methoxy-indan-5-ol,natural abundance,,,1,6-methoxy-indan-5-ol,,Solute,Saturated,,,mg/ml,,Hoon Kim,6-methoxy-indan-5-ol,n/a,32629,bmse010368,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32629,bmse010368,1
1,lignin_cw_compound_3052,natural abundance,,,1,lignin_cw_compound_3052,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_3052,n/a,32643,bmse010369,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32643,bmse010369,1
1,lignin_cw_compound_3053,natural abundance,,,1,lignin_cw_compound_3053,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_3053,n/a,32657,bmse010370,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32657,bmse010370,1
1,lignin_cw_compound_3056,natural abundance,,,1,lignin_cw_compound_3056,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_3056,n/a,32671,bmse010371,1
2,Acetone-d6,,,,1,,,Solvent,100,,,%,,,,,32671,bmse010371,1
1,lignin_cw_compound_3058,natural abundance,,,1,lignin_cw_compound_3058,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_3058,n/a,32685,bmse010372,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32685,bmse010372,1
1,lignin_cw_compound_3059,natural abundance,,,1,lignin_cw_compound_3059,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_3059,n/a,32699,bmse010373,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32699,bmse010373,1
1,lignin_cw_compound_3061,natural abundance,,,1,lignin_cw_compound_3061,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_3061,n/a,32713,bmse010374,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32713,bmse010374,1
1,lignin_cw_compound_3062,natural abundance,,,1,lignin_cw_compound_3062,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_3062,n/a,32727,bmse010375,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32727,bmse010375,1
1,Simulanol,natural abundance,,,1,Simulanol,,Solute,Saturated,,,mg/ml,,Hoon Kim and Kris Moreel,Simulanol,n/a,32741,bmse010376,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32741,bmse010376,1
1,buddlenol E,natural abundance,,,1,buddlenol-E,,Solute,Saturated,,,mg/ml,,Hoon Kim and Kris Moreel,buddlenol E,n/a,32755,bmse010377,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32755,bmse010377,1
1,buddlenol A,natural abundance,,,1,buddlenol-A,,Solute,Saturated,,,mg/ml,,Hoon Kim and Kris Moreel,buddlenol A,n/a,32769,bmse010378,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32769,bmse010378,1
1,SP-(8-8)-S,natural abundance,,,1,SP-(8-8)-S,,Solute,Saturated,,,mg/ml,,Fachuang Lu and Kris Moreel,SP-(8-8)-S,n/a,32783,bmse010379,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32783,bmse010379,1
1,G-(8-O-4)-S,natural abundance,,,1,G-(8-O-4)-S,,Solute,Saturated,,,mg/ml,,Hoon Kim,G-(8-O-4)-S,n/a,32797,bmse010380,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32797,bmse010380,1
1,lignin_cw_compound_3068,natural abundance,,,1,lignin_cw_compound_3068,,Solute,Saturated,,,1,,Sally Ralph,G-(8-O-4)-5H,n/a,32811,bmse010381,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32811,bmse010381,1
1,lignin_cw_compound_3069,natural abundance,,,1,lignin_cw_compound_3069,,Solute,Saturated,,,1,,Sally Ralph,G-(8-O-4)-5H?,n/a,32825,bmse010382,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32825,bmse010382,1
1,lignin_cw_compound_3070,natural abundance,,,1,lignin_cw_compound_3070,,Solute,Saturated,,,1,,Sally Ralph,G-(8-O-4)-5H??,n/a,32839,bmse010383,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32839,bmse010383,1
1,lignin_cw_compound_3071,natural abundance,,,1,lignin_cw_compound_3071,,Solute,Saturated,,,1,,Sally Ralph,lignin_cw_compound_3071,n/a,32853,bmse010384,1
2,acetone,100% deuterated,,,1,,,Solvent,100,,,%,,,,,32853,bmse010384,1
1,Veratrylglycerol-B-guaiacyl ether diacetate,natural abundance,,,1,lignin_cw_compound_3,,Solute,Saturated,,,1,,John Ralph Lab,Veratrylglycerol-B-guaiacyl ether diacetate,n/a,32867,bmse010385,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,32867,bmse010385,1
1,Veratrylglycerol-B-guaiacyl ether diacetate,natural abundance,,,1,lignin_cw_compound_3,,Solute,Saturated,,,1,,John Ralph Lab,Veratrylglycerol-B-guaiacyl ether diacetate,n/a,32868,bmse010385,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,32868,bmse010385,2
1,Veratrylglycerol-B-guaiacyl ether diacetate,natural abundance,,,1,lignin_cw_compound_3,,Solute,Saturated,,,1,,John Ralph Lab,Veratrylglycerol-B-guaiacyl ether diacetate,n/a,32869,bmse010385,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,32869,bmse010385,3
1,"2-(2,6-Dimethoxyphenoxy)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one",natural abundance,,,1,lignin_cw_compound_21,,Solute,Saturated,,,1,,John Ralph Lab,"2-(2,6-Dimethoxyphenoxy)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one",n/a,32887,bmse010386,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,32887,bmse010386,1
1,"2-(2,6-Dimethoxyphenoxy)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one",natural abundance,,,1,lignin_cw_compound_21,,Solute,Saturated,,,1,,John Ralph Lab,"2-(2,6-Dimethoxyphenoxy)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one",n/a,32888,bmse010386,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,32888,bmse010386,2
1,"2-(2,6-Dimethoxyphenoxy)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one",natural abundance,,,1,lignin_cw_compound_21,,Solute,Saturated,,,1,,John Ralph Lab,"2-(2,6-Dimethoxyphenoxy)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one",n/a,32889,bmse010386,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,32889,bmse010386,3
1,"1-(3,4-Dimethoxyphenyl)-2-[4-(1-hydroxyethyl) phenoxy] propane-1,3-diol",natural abundance,,,1,lignin_cw_compound_31,,Solute,Saturated,,,1,,John Ralph Lab,"1-(3,4-Dimethoxyphenyl)-2-[4-(1-hydroxyethyl) phenoxy] propane-1,3-diol",n/a,32907,bmse010387,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,32907,bmse010387,1
1,"1-(3,4-Dimethoxyphenyl)-2-[4-(1-hydroxyethyl) phenoxy] propane-1,3-diol",natural abundance,,,1,lignin_cw_compound_31,,Solute,Saturated,,,1,,John Ralph Lab,"1-(3,4-Dimethoxyphenyl)-2-[4-(1-hydroxyethyl) phenoxy] propane-1,3-diol",n/a,32908,bmse010387,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,32908,bmse010387,2
1,"1-(3,4-Dimethoxyphenyl)-2-[4-(1-hydroxyethyl) phenoxy] propane-1,3-diol",natural abundance,,,1,lignin_cw_compound_31,,Solute,Saturated,,,1,,John Ralph Lab,"1-(3,4-Dimethoxyphenyl)-2-[4-(1-hydroxyethyl) phenoxy] propane-1,3-diol",n/a,32909,bmse010387,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,32909,bmse010387,3
1,"1,3-diacetoxy-1-(3,4-dimethoxyphenyl)-2-[4-(1-acetoxyethyl) phenoxy] propane",natural abundance,,,1,lignin_cw_compound_32,,Solute,Saturated,,,1,,John Ralph Lab,"1,3-diacetoxy-1-(3,4-dimethoxyphenyl)-2-[4-(1-acetoxyethyl) phenoxy] propane",n/a,32927,bmse010388,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,32927,bmse010388,1
1,"1,3-diacetoxy-1-(3,4-dimethoxyphenyl)-2-[4-(1-acetoxyethyl) phenoxy] propane",natural abundance,,,1,lignin_cw_compound_32,,Solute,Saturated,,,1,,John Ralph Lab,"1,3-diacetoxy-1-(3,4-dimethoxyphenyl)-2-[4-(1-acetoxyethyl) phenoxy] propane",n/a,32928,bmse010388,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,32928,bmse010388,2
1,"1,3-diacetoxy-1-(3,4-dimethoxyphenyl)-2-[4-(1-acetoxyethyl) phenoxy] propane",natural abundance,,,1,lignin_cw_compound_32,,Solute,Saturated,,,1,,John Ralph Lab,"1,3-diacetoxy-1-(3,4-dimethoxyphenyl)-2-[4-(1-acetoxyethyl) phenoxy] propane",n/a,32929,bmse010388,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,32929,bmse010388,3
1,"1,3-diacetoxy-1-(3,4-dimethoxyphenyl)-2-[4-(1-acetoxyethyl)-2-methoxyphenoxy] propane",natural abundance,,,1,lignin_cw_compound_33,,Solute,Saturated,,,1,,John Ralph Lab,"1,3-diacetoxy-1-(3,4-dimethoxyphenyl)-2-[4-(1-acetoxyethyl)-2-methoxyphenoxy] propane",n/a,32947,bmse010389,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,32947,bmse010389,1
1,"1,3-diacetoxy-1-(3,4-dimethoxyphenyl)-2-[4-(1-acetoxyethyl)-2-methoxyphenoxy] propane",natural abundance,,,1,lignin_cw_compound_33,,Solute,Saturated,,,1,,John Ralph Lab,"1,3-diacetoxy-1-(3,4-dimethoxyphenyl)-2-[4-(1-acetoxyethyl)-2-methoxyphenoxy] propane",n/a,32948,bmse010389,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,32948,bmse010389,2
1,"1,3-diacetoxy-1-(3,4-dimethoxyphenyl)-2-[4-(1-acetoxyethyl)-2-methoxyphenoxy] propane",natural abundance,,,1,lignin_cw_compound_33,,Solute,Saturated,,,1,,John Ralph Lab,"1,3-diacetoxy-1-(3,4-dimethoxyphenyl)-2-[4-(1-acetoxyethyl)-2-methoxyphenoxy] propane",n/a,32949,bmse010389,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,32949,bmse010389,3
1,"1-(3,4-dimethoxyphenyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy] propane-1,3-diol",natural abundance,,,1,lignin_cw_compound_34,,Solute,Saturated,,,1,,John Ralph Lab,"1-(3,4-dimethoxyphenyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy] propane-1,3-diol",n/a,32967,bmse010390,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,32967,bmse010390,1
1,"1-(3,4-dimethoxyphenyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy] propane-1,3-diol",natural abundance,,,1,lignin_cw_compound_34,,Solute,Saturated,,,1,,John Ralph Lab,"1-(3,4-dimethoxyphenyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy] propane-1,3-diol",n/a,32968,bmse010390,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,32968,bmse010390,2
1,G-b-H,natural abundance,,,1,G-b-H,,Solute,Saturated,,,1,,John Ralph Lab,G-b-H,n/a,33368,bmse010440,3
1,"1-(3,4-dimethoxyphenyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy] propane-1,3-diol",natural abundance,,,1,lignin_cw_compound_34,,Solute,Saturated,,,1,,John Ralph Lab,"1-(3,4-dimethoxyphenyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy] propane-1,3-diol",n/a,32969,bmse010390,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,32969,bmse010390,3
1,4-hydroxybenzoic acid,natural abundance,,,1,4-hydroxybenzoic-acid,,Solute,Saturated,,,1,,John Ralph Lab,4-hydroxybenzoic acid,n/a,32987,bmse010395,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,32987,bmse010395,1
1,4-hydroxybenzoic acid,natural abundance,,,1,4-hydroxybenzoic-acid,,Solute,Saturated,,,1,,John Ralph Lab,4-hydroxybenzoic acid,n/a,32988,bmse010395,2
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,32988,bmse010395,2
1,methyl (4-methoxy)cinnamate,natural abundance,,,1,methyl-(4-methoxy)cinnamate,,Solute,Saturated,,,1,,John Ralph Lab,methyl (4-methoxy)cinnamate,n/a,33004,bmse010396,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33004,bmse010396,1
1,methyl (4-methoxy)cinnamate,natural abundance,,,1,methyl-(4-methoxy)cinnamate,,Solute,Saturated,,,1,,John Ralph Lab,methyl (4-methoxy)cinnamate,n/a,33005,bmse010396,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33005,bmse010396,2
1,methyl (4-methoxy)cinnamate,natural abundance,,,1,methyl-(4-methoxy)cinnamate,,Solute,Saturated,,,1,,John Ralph Lab,methyl (4-methoxy)cinnamate,n/a,33006,bmse010396,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33006,bmse010396,3
1,Coniferin,natural abundance,,,1,Coniferin,,Solute,Saturated,,,1,,John Ralph Lab,Coniferin,n/a,33024,bmse010420,1
2,DMSO,100% deuterated,,,1,,,Solvent,100,,,%,,,,,33024,bmse010420,1
1,Syringin,natural abundance,,,1,Syringin,,Solute,Saturated,,,1,,John Ralph Lab,Syringin,n/a,33038,bmse010421,1
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33038,bmse010421,1
1,A + B Xylose Acetate,natural abundance,,,1,entity_1,,Solute,Saturated,,,1,,John Ralph Lab,A + B Xylose Acetate,n/a,33052,bmse010422,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33052,bmse010422,1
1,A + B Xylose Acetate,natural abundance,,,1,entity_1,,Solute,Saturated,,,1,,John Ralph Lab,A + B Xylose Acetate,n/a,33053,bmse010422,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33053,bmse010422,2
1,A + B Xylose Acetate,natural abundance,,,1,entity_1,,Solute,Saturated,,,1,,John Ralph Lab,A + B Xylose Acetate,n/a,33054,bmse010422,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33054,bmse010422,3
1,"1-(4-hydroxy-3-methoxyphenyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propane-1,3-diol",natural abundance,,,1,lignin_cw_compound_131,,Solute,Saturated,,,1,,John Ralph Lab,"1-(4-hydroxy-3-methoxyphenyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propane-1,3-diol",n/a,33072,bmse010423,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33072,bmse010423,1
1,"1-(4-hydroxy-3-methoxyphenyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propane-1,3-diol",natural abundance,,,1,lignin_cw_compound_131,,Solute,Saturated,,,1,,John Ralph Lab,"1-(4-hydroxy-3-methoxyphenyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propane-1,3-diol",n/a,33073,bmse010423,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33073,bmse010423,2
1,"1-(4-hydroxy-3-methoxyphenyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propane-1,3-diol",natural abundance,,,1,lignin_cw_compound_131,,Solute,Saturated,,,1,,John Ralph Lab,"1-(4-hydroxy-3-methoxyphenyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propane-1,3-diol",n/a,33074,bmse010423,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33074,bmse010423,3
1,"1-(4-hydroxy-3-methoxyphenyl)-2-[4-(1-hydroxyethyl)phenoxy]-propane-1,3-diol",natural abundance,,,1,lignin_cw_compound_133,,Solute,Saturated,,,1,,John Ralph Lab,"1-(4-hydroxy-3-methoxyphenyl)-2-[4-(1-hydroxyethyl)phenoxy]-propane-1,3-diol",n/a,33092,bmse010424,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33092,bmse010424,1
1,"1-(4-hydroxy-3-methoxyphenyl)-2-[4-(1-hydroxyethyl)phenoxy]-propane-1,3-diol",natural abundance,,,1,lignin_cw_compound_133,,Solute,Saturated,,,1,,John Ralph Lab,"1-(4-hydroxy-3-methoxyphenyl)-2-[4-(1-hydroxyethyl)phenoxy]-propane-1,3-diol",n/a,33093,bmse010424,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33093,bmse010424,2
1,"1-(4-hydroxy-3-methoxyphenyl)-2-[4-(1-hydroxyethyl)phenoxy]-propane-1,3-diol",natural abundance,,,1,lignin_cw_compound_133,,Solute,Saturated,,,1,,John Ralph Lab,"1-(4-hydroxy-3-methoxyphenyl)-2-[4-(1-hydroxyethyl)phenoxy]-propane-1,3-diol",n/a,33094,bmse010424,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33094,bmse010424,3
1,NAME,natural abundance,,,1,lignin_cw_compound_137,,Solute,Saturated,,,1,,John Ralph Lab,NAME,n/a,33112,bmse010425,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33112,bmse010425,1
1,NAME,natural abundance,,,1,lignin_cw_compound_137,,Solute,Saturated,,,1,,John Ralph Lab,NAME,n/a,33113,bmse010425,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33113,bmse010425,2
1,NAME,natural abundance,,,1,lignin_cw_compound_137,,Solute,Saturated,,,1,,John Ralph Lab,NAME,n/a,33114,bmse010425,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33114,bmse010425,3
1,G-?-S5,natural abundance,,,1,G-beta-S5,,Solute,Saturated,,,1,,John Ralph Lab,G-?-S5,n/a,33132,bmse010426,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33132,bmse010426,1
1,G-?-S5,natural abundance,,,1,G-beta-S5,,Solute,Saturated,,,1,,John Ralph Lab,G-?-S5,n/a,33133,bmse010426,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33133,bmse010426,2
1,G-?-S5,natural abundance,,,1,G-beta-S5,,Solute,Saturated,,,1,,John Ralph Lab,G-?-S5,n/a,33134,bmse010426,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33134,bmse010426,3
1,"1,3-diacetoxy-1-(4-acetoxy-3-methoxyphenyl)-2-[4-(1-acetoxyethyl)-2-methoxyphenoxy] propane",natural abundance,,,1,lignin_cw_compound_140,,Solute,Saturated,,,1,,John Ralph Lab,"1,3-diacetoxy-1-(4-acetoxy-3-methoxyphenyl)-2-[4-(1-acetoxyethyl)-2-methoxyphenoxy] propane",n/a,33152,bmse010427,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33152,bmse010427,1
1,"1,3-diacetoxy-1-(4-acetoxy-3-methoxyphenyl)-2-[4-(1-acetoxyethyl)-2-methoxyphenoxy] propane",natural abundance,,,1,lignin_cw_compound_140,,Solute,Saturated,,,1,,John Ralph Lab,"1,3-diacetoxy-1-(4-acetoxy-3-methoxyphenyl)-2-[4-(1-acetoxyethyl)-2-methoxyphenoxy] propane",n/a,33153,bmse010427,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33153,bmse010427,2
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33368,bmse010440,3
1,G-b-G,natural abundance,,,1,G-b-G-OH,,Solute,Saturated,,,1,,John Ralph Lab,G-b-G,n/a,33386,bmse010441,1
1,"1,3-diacetoxy-1-(4-acetoxy-3-methoxyphenyl)-2-[4-(1-acetoxyethyl)-2-methoxyphenoxy] propane",natural abundance,,,1,lignin_cw_compound_140,,Solute,Saturated,,,1,,John Ralph Lab,"1,3-diacetoxy-1-(4-acetoxy-3-methoxyphenyl)-2-[4-(1-acetoxyethyl)-2-methoxyphenoxy] propane",n/a,33154,bmse010427,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33154,bmse010427,3
1,p-Gluco cinnamyl alcohol,natural abundance,,,1,p-Gluco-cinnamyl-alcohol,,Solute,Saturated,,,1,,John Ralph Lab,p-Gluco cinnamyl alcohol,n/a,33172,bmse010428,1
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33172,bmse010428,1
1,"1,2-diguaiacylpropane-1,3-diol tetraacetate",natural abundance,,,1,lignin_cw_compound_172,,Solute,Saturated,,,1,,John Ralph Lab,"1,2-diguaiacylpropane-1,3-diol tetraacetate",n/a,33186,bmse010430,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33186,bmse010430,1
1,"1,2-diguaiacylpropane-1,3-diol tetraacetate",natural abundance,,,1,lignin_cw_compound_172,,Solute,Saturated,,,1,,John Ralph Lab,"1,2-diguaiacylpropane-1,3-diol tetraacetate",n/a,33187,bmse010430,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33187,bmse010430,2
1,"1,2-diguaiacylpropane-1,3-diol tetraacetate",natural abundance,,,1,lignin_cw_compound_172,,Solute,Saturated,,,1,,John Ralph Lab,"1,2-diguaiacylpropane-1,3-diol tetraacetate",n/a,33188,bmse010430,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33188,bmse010430,3
1,G-b-G,natural abundance,,,1,G-b-G-AcO,,Solute,Saturated,,,1,,John Ralph Lab,G-b-G,n/a,33206,bmse010432,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33206,bmse010432,1
1,G-b-G,natural abundance,,,1,G-b-G-AcO,,Solute,Saturated,,,1,,John Ralph Lab,G-b-G,n/a,33207,bmse010432,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33207,bmse010432,2
1,G-b-G,natural abundance,,,1,G-b-G-AcO,,Solute,Saturated,,,1,,John Ralph Lab,G-b-G,n/a,33208,bmse010432,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33208,bmse010432,3
1,S-b-S-AcO,natural abundance,,,1,S-b-S-AcO,,Solute,Saturated,,,1,,John Ralph Lab,S-b-S-AcO,n/a,33226,bmse010433,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33226,bmse010433,1
1,S-b-S-AcO,natural abundance,,,1,S-b-S-AcO,,Solute,Saturated,,,1,,John Ralph Lab,S-b-S-AcO,n/a,33227,bmse010433,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33227,bmse010433,2
1,S-b-S-AcO,natural abundance,,,1,S-b-S-AcO,,Solute,Saturated,,,1,,John Ralph Lab,S-b-S-AcO,n/a,33228,bmse010433,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33228,bmse010433,3
1,G-b-G-b1-G,natural abundance,,,1,G-b-G-b1-G,,Solute,Saturated,,,1,,John Ralph Lab,G-b-G-b1-G,n/a,33246,bmse010434,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33246,bmse010434,1
1,G-b-G-b1-G,natural abundance,,,1,G-b-G-b1-G,,Solute,Saturated,,,1,,John Ralph Lab,G-b-G-b1-G,n/a,33247,bmse010434,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33247,bmse010434,2
1,G-b-G-b1-G,natural abundance,,,1,G-b-G-b1-G,,Solute,Saturated,,,1,,John Ralph Lab,G-b-G-b1-G,n/a,33248,bmse010434,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33248,bmse010434,3
1,H-b?G,natural abundance,,,1,H-b-G-AcO,,Solute,Saturated,,,1,,John Ralph Lab,H-b?G,n/a,33266,bmse010435,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33266,bmse010435,1
1,H-b?G,natural abundance,,,1,H-b-G-AcO,,Solute,Saturated,,,1,,John Ralph Lab,H-b?G,n/a,33267,bmse010435,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33267,bmse010435,2
1,H-b?G,natural abundance,,,1,H-b-G-AcO,,Solute,Saturated,,,1,,John Ralph Lab,H-b?G,n/a,33268,bmse010435,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33268,bmse010435,3
1,Unnamed,natural abundance,,,1,lignin_cw_compound_240,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,33286,bmse010436,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33286,bmse010436,1
1,Unnamed,natural abundance,,,1,lignin_cw_compound_240,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,33287,bmse010436,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33287,bmse010436,2
1,Unnamed,natural abundance,,,1,lignin_cw_compound_240,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,33288,bmse010436,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33288,bmse010436,3
1,H-b-G,natural abundance,,,1,H-b-G-OH,,Solute,Saturated,,,1,,John Ralph Lab,H-b-G,n/a,33306,bmse010437,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33306,bmse010437,1
1,H-b-G,natural abundance,,,1,H-b-G-OH,,Solute,Saturated,,,1,,John Ralph Lab,H-b-G,n/a,33307,bmse010437,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33307,bmse010437,2
1,H-b-G,natural abundance,,,1,H-b-G-OH,,Solute,Saturated,,,1,,John Ralph Lab,H-b-G,n/a,33308,bmse010437,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33308,bmse010437,3
1,G-b-S-OH,natural abundance,,,1,lignin_cw_compound_242,,Solute,Saturated,,,1,,John Ralph Lab,G-b-S-OH,n/a,33326,bmse010438,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33326,bmse010438,1
1,G-b-S-OH,natural abundance,,,1,lignin_cw_compound_242,,Solute,Saturated,,,1,,John Ralph Lab,G-b-S-OH,n/a,33327,bmse010438,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33327,bmse010438,2
1,G-b-S-OH,natural abundance,,,1,lignin_cw_compound_242,,Solute,Saturated,,,1,,John Ralph Lab,G-b-S-OH,n/a,33328,bmse010438,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33328,bmse010438,3
1,S-b-S-OH,natural abundance,,,1,S-b-S-OH,,Solute,Saturated,,,1,,John Ralph Lab,S-b-S-OH,n/a,33346,bmse010439,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33346,bmse010439,1
1,S-b-S-OH,natural abundance,,,1,S-b-S-OH,,Solute,Saturated,,,1,,John Ralph Lab,S-b-S-OH,n/a,33347,bmse010439,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33347,bmse010439,2
1,S-b-S-OH,natural abundance,,,1,S-b-S-OH,,Solute,Saturated,,,1,,John Ralph Lab,S-b-S-OH,n/a,33348,bmse010439,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33348,bmse010439,3
1,G-b-H,natural abundance,,,1,G-b-H,,Solute,Saturated,,,1,,John Ralph Lab,G-b-H,n/a,33366,bmse010440,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33366,bmse010440,1
1,G-b-H,natural abundance,,,1,G-b-H,,Solute,Saturated,,,1,,John Ralph Lab,G-b-H,n/a,33367,bmse010440,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33367,bmse010440,2
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33386,bmse010441,1
1,G-b-G,natural abundance,,,1,G-b-G-OH,,Solute,Saturated,,,1,,John Ralph Lab,G-b-G,n/a,33387,bmse010441,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33387,bmse010441,2
1,G-b-G,natural abundance,,,1,G-b-G-OH,,Solute,Saturated,,,1,,John Ralph Lab,G-b-G,n/a,33388,bmse010441,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33388,bmse010441,3
1,H-b-S-OH,natural abundance,,,1,H-b-S-OH,,Solute,Saturated,,,1,,John Ralph Lab,H-b-S-OH,n/a,33406,bmse010442,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33406,bmse010442,1
1,H-b-S-OH,natural abundance,,,1,H-b-S-OH,,Solute,Saturated,,,1,,John Ralph Lab,H-b-S-OH,n/a,33407,bmse010442,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33407,bmse010442,2
1,H-b-S-OH,natural abundance,,,1,H-b-S-OH,,Solute,Saturated,,,1,,John Ralph Lab,H-b-S-OH,n/a,33408,bmse010442,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33408,bmse010442,3
1,Unnamed,natural abundance,,,1,lignin_cw_compound_252,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,33426,bmse010443,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33426,bmse010443,1
1,Unnamed,natural abundance,,,1,lignin_cw_compound_254,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,33440,bmse010444,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33440,bmse010444,1
1,dihydrodiconiferyl alcohol,natural abundance,,,1,dihydrodiconiferyl-alcohol,,Solute,Saturated,,,1,,John Ralph Lab,dihydrodiconiferyl alcohol,n/a,33454,bmse010445,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33454,bmse010445,1
1,dihydrodiconiferyl alcohol,natural abundance,,,1,dihydrodiconiferyl-alcohol,,Solute,Saturated,,,1,,John Ralph Lab,dihydrodiconiferyl alcohol,n/a,33455,bmse010445,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33455,bmse010445,2
1,dihydrodiconiferyl alcohol,natural abundance,,,1,dihydrodiconiferyl-alcohol,,Solute,Saturated,,,1,,John Ralph Lab,dihydrodiconiferyl alcohol,n/a,33456,bmse010445,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33456,bmse010445,3
1,Unnamed,natural abundance,,,1,lignin_cw_compound_262,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,33474,bmse010446,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33474,bmse010446,1
1,Unnamed,natural abundance,,,1,lignin_cw_compound_262,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,33475,bmse010446,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33475,bmse010446,2
1,Unnamed,natural abundance,,,1,lignin_cw_compound_263,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,33491,bmse010447,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33491,bmse010447,1
1,Unnamed,natural abundance,,,1,lignin_cw_compound_272,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,33505,bmse010448,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33505,bmse010448,1
1,Unnamed,natural abundance,,,1,lignin_cw_compound_272,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,33506,bmse010448,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33506,bmse010448,2
1,Unnamed,natural abundance,,,1,lignin_cw_compound_272,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,33507,bmse010448,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33507,bmse010448,3
1,dibenzodioxicin,natural abundance,,,1,dibenzodioxicin,,Solute,Saturated,,,1,,John Ralph Lab,dibenzodioxicin,n/a,33525,bmse010449,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33525,bmse010449,1
1,dibenzodioxicin,natural abundance,,,1,dibenzodioxicin,,Solute,Saturated,,,1,,John Ralph Lab,dibenzodioxicin,n/a,33526,bmse010449,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33526,bmse010449,2
1,dibenzodioxicin,natural abundance,,,1,dibenzodioxicin,,Solute,Saturated,,,1,,John Ralph Lab,dibenzodioxicin,n/a,33527,bmse010449,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33527,bmse010449,3
1,Unnamed,natural abundance,,,1,lignin_cw_compound_278,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,33545,bmse010450,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33545,bmse010450,1
1,Unnamed,natural abundance,,,1,lignin_cw_compound_278,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,33546,bmse010450,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33546,bmse010450,2
1,Unnamed,natural abundance,,,1,lignin_cw_compound_278,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,33547,bmse010450,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33547,bmse010450,3
1,Unnamed,natural abundance,,,1,lignin_cw_compound_293,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,33565,bmse010451,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33565,bmse010451,1
1,Unnamed,natural abundance,,,1,lignin_cw_compound_293,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,33566,bmse010451,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33566,bmse010451,2
1,Unnamed,natural abundance,,,1,lignin_cw_compound_293,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,33567,bmse010451,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33567,bmse010451,3
1,Veratryl alcohol methyl ether,natural abundance,,,1,Veratryl_alcohol_methyl_ether,,Solute,Saturated,,,1,,John Ralph Lab,Veratryl alcohol methyl ether,n/a,33585,bmse010452,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33585,bmse010452,1
1,Veratryl alcohol methyl ether,natural abundance,,,1,Veratryl_alcohol_methyl_ether,,Solute,Saturated,,,1,,John Ralph Lab,Veratryl alcohol methyl ether,n/a,33586,bmse010452,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33586,bmse010452,2
1,Veratryl alcohol methyl ether,natural abundance,,,1,Veratryl_alcohol_methyl_ether,,Solute,Saturated,,,1,,John Ralph Lab,Veratryl alcohol methyl ether,n/a,33587,bmse010452,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33587,bmse010452,3
1,A NAME,natural abundance,,,1,Methoxy_hydroxy_stilbene_carboxylic_acid,,Solute,Saturated,,,1,,John Ralph Lab,A NAME,n/a,33605,bmse010453,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33605,bmse010453,1
1,A NAME,natural abundance,,,1,Methoxy_hydroxy_stilbene_carboxylic_acid,,Solute,Saturated,,,1,,John Ralph Lab,A NAME,n/a,33606,bmse010453,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33606,bmse010453,2
1,A NAME,natural abundance,,,1,Methoxy_hydroxy_stilbene_carboxylic_acid,,Solute,Saturated,,,1,,John Ralph Lab,A NAME,n/a,33607,bmse010453,3
1,"beta-O-4, 5-O-4 trimer",natural abundance,,,1,lignin_cw_compound_299,,Solute,Saturated,,,1,,John Ralph Lab,"beta-O-4, 5-O-4 trimer",n/a,33625,bmse010454,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33625,bmse010454,1
1,"beta-O-4, 5-O-4 trimer",natural abundance,,,1,lignin_cw_compound_299,,Solute,Saturated,,,1,,John Ralph Lab,"beta-O-4, 5-O-4 trimer",n/a,33626,bmse010454,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33626,bmse010454,2
1,"beta-O-4, 5-O-4 trimer",natural abundance,,,1,lignin_cw_compound_299,,Solute,Saturated,,,1,,John Ralph Lab,"beta-O-4, 5-O-4 trimer",n/a,33627,bmse010454,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33627,bmse010454,3
1,5-O-4 diacetovanillone,natural abundance,,,1,5_O_4_diacetovanillone,,Solute,Saturated,,,1,,John Ralph Lab,5-O-4 diacetovanillone,n/a,33645,bmse010455,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33645,bmse010455,1
1,5-O-4 diacetovanillone,natural abundance,,,1,5_O_4_diacetovanillone,,Solute,Saturated,,,1,,John Ralph Lab,5-O-4 diacetovanillone,n/a,33646,bmse010455,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33646,bmse010455,2
1,5-O-4 diacetovanillone,natural abundance,,,1,5_O_4_diacetovanillone,,Solute,Saturated,,,1,,John Ralph Lab,5-O-4 diacetovanillone,n/a,33647,bmse010455,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33647,bmse010455,3
1,guaiacyl chalcone,natural abundance,,,1,guaiacyl_chalcone,,Solute,Saturated,,,1,,John Ralph Lab,guaiacyl chalcone,n/a,33665,bmse010456,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33665,bmse010456,1
1,guaiacyl chalcone,natural abundance,,,1,guaiacyl_chalcone,,Solute,Saturated,,,1,,John Ralph Lab,guaiacyl chalcone,n/a,33666,bmse010456,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33666,bmse010456,2
1,guaiacyl chalcone,natural abundance,,,1,guaiacyl_chalcone,,Solute,Saturated,,,1,,John Ralph Lab,guaiacyl chalcone,n/a,33667,bmse010456,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33667,bmse010456,3
1,"3,4,5-trimethoxy cinnamyl alcohol",natural abundance,,,1,345_trimethoxy_cinnamyl_alcohol,,Solute,Saturated,,,1,,John Ralph Lab,A NAME,n/a,33685,bmse010457,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33685,bmse010457,1
1,"3,4,5-trimethoxy cinnamyl alcohol",natural abundance,,,1,345_trimethoxy_cinnamyl_alcohol,,Solute,Saturated,,,1,,John Ralph Lab,A NAME,n/a,33686,bmse010457,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33686,bmse010457,2
1,"3,4,5-trimethoxy cinnamyl alcohol",natural abundance,,,1,345_trimethoxy_cinnamyl_alcohol,,Solute,Saturated,,,1,,John Ralph Lab,A NAME,n/a,33687,bmse010457,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33687,bmse010457,3
1,"4-[3-Hydroxymethyl-5-(3-hydroxypropenyl)-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2-methoxyphenol",natural abundance,,,1,lignin_cw_compound_2004,,Solute,Saturated,,,1,,John Ralph Lab,"4-[3-Hydroxymethyl-5-(3-hydroxypropenyl)-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2-methoxyphenol",n/a,33705,bmse010458,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33705,bmse010458,1
1,"4-[3-Hydroxymethyl-5-(3-hydroxypropenyl)-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2-methoxyphenol",natural abundance,,,1,lignin_cw_compound_2004,,Solute,Saturated,,,1,,John Ralph Lab,"4-[3-Hydroxymethyl-5-(3-hydroxypropenyl)-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2-methoxyphenol",n/a,33706,bmse010458,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33706,bmse010458,2
1,"4-[3-Hydroxymethyl-5-(3-hydroxypropenyl)-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2-methoxyphenol",natural abundance,,,1,lignin_cw_compound_2004,,Solute,Saturated,,,1,,John Ralph Lab,"4-[3-Hydroxymethyl-5-(3-hydroxypropenyl)-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2-methoxyphenol",n/a,33707,bmse010458,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33707,bmse010458,3
1,"1,4-bis-(4-hydroxy-3-methoxypheny)l-1,3-butadiene",natural abundance,,,1,lignin_cw_compound_2007,,Solute,Saturated,,,1,,John Ralph Lab,"1,4-bis-(4-hydroxy-3-methoxypheny)l-1,3-butadiene",n/a,33725,bmse010459,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33725,bmse010459,1
1,"1,4-bis-(4-hydroxy-3-methoxypheny)l-1,3-butadiene",natural abundance,,,1,lignin_cw_compound_2007,,Solute,Saturated,,,1,,John Ralph Lab,"1,4-bis-(4-hydroxy-3-methoxypheny)l-1,3-butadiene",n/a,33726,bmse010459,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33726,bmse010459,2
1,"1,4-bis-(4-hydroxy-3-methoxypheny)l-1,3-butadiene",natural abundance,,,1,lignin_cw_compound_2007,,Solute,Saturated,,,1,,John Ralph Lab,"1,4-bis-(4-hydroxy-3-methoxypheny)l-1,3-butadiene",n/a,33727,bmse010459,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33727,bmse010459,3
1,coniferyl benzoate,natural abundance,,,1,coniferyl-benzoate,,Solute,Saturated,,,1,,John Ralph Lab,coniferyl benzoate,n/a,33745,bmse010460,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33745,bmse010460,1
1,coniferyl benzoate,natural abundance,,,1,coniferyl-benzoate,,Solute,Saturated,,,1,,John Ralph Lab,coniferyl benzoate,n/a,33746,bmse010460,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33746,bmse010460,2
1,coniferyl benzoate,natural abundance,,,1,coniferyl-benzoate,,Solute,Saturated,,,1,,John Ralph Lab,coniferyl benzoate,n/a,33747,bmse010460,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33747,bmse010460,3
1,Guaiacylglycerol-B-coniferyl ether,natural abundance,,,1,Guaiacylglycerol-B-coniferyl-ether,,Solute,Saturated,,,1,,John Ralph Lab,Guaiacylglycerol-B-coniferyl ether,n/a,33765,bmse010461,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33765,bmse010461,1
1,Guaiacylglycerol-B-coniferyl ether,natural abundance,,,1,Guaiacylglycerol-B-coniferyl-ether,,Solute,Saturated,,,1,,John Ralph Lab,Guaiacylglycerol-B-coniferyl ether,n/a,33766,bmse010461,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33766,bmse010461,2
1,Guaiacylglycerol-B-coniferyl ether,natural abundance,,,1,Guaiacylglycerol-B-coniferyl-ether,,Solute,Saturated,,,1,,John Ralph Lab,Guaiacylglycerol-B-coniferyl ether,n/a,33767,bmse010461,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33767,bmse010461,3
1,Guaiacylglycerol-B-coniferyl ether,natural abundance,,,1,Guaiacylglycerol-B-coniferyl-ether,,Solute,Saturated,,,1,,John Ralph Lab,Guaiacylglycerol-B-coniferyl ether,n/a,33785,bmse010462,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33785,bmse010462,1
1,Guaiacylglycerol-B-coniferyl ether,natural abundance,,,1,Guaiacylglycerol-B-coniferyl-ether,,Solute,Saturated,,,1,,John Ralph Lab,Guaiacylglycerol-B-coniferyl ether,n/a,33786,bmse010462,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33786,bmse010462,2
1,Guaiacylglycerol-B-coniferyl ether,natural abundance,,,1,Guaiacylglycerol-B-coniferyl-ether,,Solute,Saturated,,,1,,John Ralph Lab,Guaiacylglycerol-B-coniferyl ether,n/a,33787,bmse010462,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33787,bmse010462,3
1,Veratryglycerol-alpha-dehydrodiconifyl-beta-con.ether,natural abundance,,,1,lignin_cw_compound_2017,,Solute,Saturated,,,1,,John Ralph Lab,Veratryglycerol-alpha-dehydrodiconifyl-beta-con.ether,n/a,33805,bmse010463,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33805,bmse010463,1
1,Veratryglycerol-alpha-dehydrodiconifyl-beta-con.ether,natural abundance,,,1,lignin_cw_compound_2017,,Solute,Saturated,,,1,,John Ralph Lab,Veratryglycerol-alpha-dehydrodiconifyl-beta-con.ether,n/a,33806,bmse010463,2
2,Acetone/D2O,,,,1,,,Solvent,100,,,%,,,,,33806,bmse010463,2
1,3-(4-Hydroxy-3-methoxyphenyl)-2-[2-hydroxy-3-methoxy-5-(2-propoxycarbonylvinyl)phenyl] acrylic acid ethyl ester,natural abundance,,,1,lignin_cw_compound_2019,,Solute,Saturated,,,1,,John Ralph Lab,3-(4-Hydroxy-3-methoxyphenyl)-2-[2-hydroxy-3-methoxy-5-(2-propoxycarbonylvinyl)phenyl] acrylic acid ethyl ester,n/a,33822,bmse010464,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33822,bmse010464,1
1,3-(4-Hydroxy-3-methoxyphenyl)-2-[2-hydroxy-3-methoxy-5-(2-propoxycarbonylvinyl)phenyl] acrylic acid ethyl ester,natural abundance,,,1,lignin_cw_compound_2019,,Solute,Saturated,,,1,,John Ralph Lab,3-(4-Hydroxy-3-methoxyphenyl)-2-[2-hydroxy-3-methoxy-5-(2-propoxycarbonylvinyl)phenyl] acrylic acid ethyl ester,n/a,33823,bmse010464,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33823,bmse010464,2
1,3-(4-Hydroxy-3-methoxyphenyl)-2-[2-hydroxy-3-methoxy-5-(2-propoxycarbonylvinyl)phenyl] acrylic acid ethyl ester,natural abundance,,,1,lignin_cw_compound_2019,,Solute,Saturated,,,1,,John Ralph Lab,3-(4-Hydroxy-3-methoxyphenyl)-2-[2-hydroxy-3-methoxy-5-(2-propoxycarbonylvinyl)phenyl] acrylic acid ethyl ester,n/a,33824,bmse010464,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33824,bmse010464,3
1,"3-[2-(4-Hydroxy-3-methoxyphenyl)-3-hydroxymethyl-7-methoxy-2,3-dihydrobenzofuran-5-yl] prop-2-enal",natural abundance,,,1,lignin_cw_compound_2021,,Solute,Saturated,,,1,,John Ralph Lab,"3-[2-(4-Hydroxy-3-methoxyphenyl)-3-hydroxymethyl-7-methoxy-2,3-dihydrobenzofuran-5-yl] prop-2-enal",n/a,33842,bmse010465,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33842,bmse010465,1
1,Guaiacylglycerol-A-dehydrodiconiferyl-bis-ether peracetate diastereomeric mixture,natural abundance,,,1,lignin_cw_compound_2023,,Solute,Saturated,,,1,,John Ralph Lab,Guaiacylglycerol-A-dehydrodiconiferyl-bis-ether peracetate diastereomeric mixture,n/a,33856,bmse010466,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33856,bmse010466,1
1,Guaiacylglycerol-A-dehydrodiconiferyl-bis-ether peracetate diastereomeric mixture,natural abundance,,,1,lignin_cw_compound_2023,,Solute,Saturated,,,1,,John Ralph Lab,Guaiacylglycerol-A-dehydrodiconiferyl-bis-ether peracetate diastereomeric mixture,n/a,33857,bmse010466,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33857,bmse010466,2
1,Guaiacylglycerol-A-dehydrodiconiferyl-bis-ether peracetate diastereomeric mixture,natural abundance,,,1,lignin_cw_compound_2023,,Solute,Saturated,,,1,,John Ralph Lab,Guaiacylglycerol-A-dehydrodiconiferyl-bis-ether peracetate diastereomeric mixture,n/a,33858,bmse010466,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33858,bmse010466,3
1,"Veratrylglycerol-?-dehydrodiconiferyl-?-coniferyl-bis-ether peracetate, diastereomeric mixture",natural abundance,,,1,lignin_cw_compound_2024,,Solute,Saturated,,,1,,John Ralph Lab,"Veratrylglycerol-?-dehydrodiconiferyl-?-coniferyl-bis-ether peracetate, diastereomeric mixture",n/a,33876,bmse010467,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33876,bmse010467,1
1,"Veratrylglycerol-?-dehydrodiconiferyl-?-coniferyl-bis-ether peracetate, diastereomeric mixture",natural abundance,,,1,lignin_cw_compound_2024,,Solute,Saturated,,,1,,John Ralph Lab,"Veratrylglycerol-?-dehydrodiconiferyl-?-coniferyl-bis-ether peracetate, diastereomeric mixture",n/a,33877,bmse010467,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33877,bmse010467,2
1,"Veratrylglycerol-?-dehydrodiconiferyl-?-coniferyl-bis-ether peracetate, diastereomeric mixture",natural abundance,,,1,lignin_cw_compound_2024,,Solute,Saturated,,,1,,John Ralph Lab,"Veratrylglycerol-?-dehydrodiconiferyl-?-coniferyl-bis-ether peracetate, diastereomeric mixture",n/a,33878,bmse010467,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33878,bmse010467,3
1,Guaiacylglycerol-A-pinoresinol-B-coniferyl-bis-ether diastereomeric mixture,natural abundance,,,1,lignin_cw_compound_2025,,Solute,Saturated,,,1,,John Ralph Lab,Guaiacylglycerol-A-pinoresinol-B-coniferyl-bis-ether diastereomeric mixture,n/a,33896,bmse010468,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33896,bmse010468,1
1,"4-cis-8-cis-bis (4-hydroxy-3-methoxyphenyl)-3,7-dioxabicylclo[3-3-0] octan-2-one diacetate",natural abundance,,,1,lignin_cw_compound_2027,,Solute,Saturated,,,1,,John Ralph Lab,"4-cis-8-cis-bis (4-hydroxy-3-methoxyphenyl)-3,7-dioxabicylclo[3-3-0] octan-2-one diacetate",n/a,33910,bmse010469,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33910,bmse010469,1
1,"4-cis-8-cis-bis (4-hydroxy-3-methoxyphenyl)-3,7-dioxabicylclo[3-3-0] octan-2-one diacetate",natural abundance,,,1,lignin_cw_compound_2027,,Solute,Saturated,,,1,,John Ralph Lab,"4-cis-8-cis-bis (4-hydroxy-3-methoxyphenyl)-3,7-dioxabicylclo[3-3-0] octan-2-one diacetate",n/a,33911,bmse010469,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33911,bmse010469,2
1,"4-cis-8-cis-bis (4-hydroxy-3-methoxyphenyl)-3,7-dioxabicylclo[3-3-0] octan-2-one diacetate",natural abundance,,,1,lignin_cw_compound_2027,,Solute,Saturated,,,1,,John Ralph Lab,"4-cis-8-cis-bis (4-hydroxy-3-methoxyphenyl)-3,7-dioxabicylclo[3-3-0] octan-2-one diacetate",n/a,33912,bmse010469,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33912,bmse010469,3
1,"4-trans-8-cis-bis( 4-hydroxy-3-methoxyphenyl)-3,7-dioxabicyclo [3-3-0] octan-2-one",natural abundance,,,1,lignin_cw_compound_2028,,Solute,Saturated,,,1,,John Ralph Lab,"4-trans-8-cis-bis( 4-hydroxy-3-methoxyphenyl)-3,7-dioxabicyclo [3-3-0] octan-2-one",n/a,33930,bmse010470,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33930,bmse010470,1
1,"4-trans-8-cis-bis( 4-hydroxy-3-methoxyphenyl)-3,7-dioxabicyclo [3-3-0] octan-2-one",natural abundance,,,1,lignin_cw_compound_2028,,Solute,Saturated,,,1,,John Ralph Lab,"4-trans-8-cis-bis( 4-hydroxy-3-methoxyphenyl)-3,7-dioxabicyclo [3-3-0] octan-2-one",n/a,33931,bmse010470,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33931,bmse010470,2
1,"3,6-bis(4-hydroxy-3-methoxyphenyl)-tetrahydro-furo[3,4-c]furan-1-one",natural abundance,,,1,lignin_cw_compound_2029,,Solute,Saturated,,,1,,John Ralph Lab,"3,6-bis(4-hydroxy-3-methoxyphenyl)-tetrahydro-furo[3,4-c]furan-1-one",n/a,33947,bmse010471,1
1,"3,6-bis(4-hydroxy-3-methoxyphenyl)-tetrahydro-furo[3,4-c]furan-1-one",natural abundance,,,1,lignin_cw_compound_2029,,Solute,Saturated,,,1,,John Ralph Lab,"3,6-bis(4-hydroxy-3-methoxyphenyl)-tetrahydro-furo[3,4-c]furan-1-one",n/a,33948,bmse010471,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33948,bmse010471,2
1,"3,6-bis(4-hydroxy-3-methoxyphenyl)-tetrahydro-furo[3,4-c]furan-1-one",natural abundance,,,1,lignin_cw_compound_2029,,Solute,Saturated,,,1,,John Ralph Lab,"3,6-bis(4-hydroxy-3-methoxyphenyl)-tetrahydro-furo[3,4-c]furan-1-one",n/a,33949,bmse010471,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33949,bmse010471,3
1,"4-cis-8-cis-bis (4-hydroxy-3-methoxyphenyl)-3,7-dioxabicylclo[3-3-0] octan-2-one diacetate",natural abundance,,,1,lignin_cw_compound_2030,,Solute,Saturated,,,1,,John Ralph Lab,"4-cis-8-cis-bis (4-hydroxy-3-methoxyphenyl)-3,7-dioxabicylclo[3-3-0] octan-2-one diacetate",n/a,33967,bmse010472,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,33967,bmse010472,1
1,"4-cis-8-cis-bis (4-hydroxy-3-methoxyphenyl)-3,7-dioxabicylclo[3-3-0] octan-2-one diacetate",natural abundance,,,1,lignin_cw_compound_2030,,Solute,Saturated,,,1,,John Ralph Lab,"4-cis-8-cis-bis (4-hydroxy-3-methoxyphenyl)-3,7-dioxabicylclo[3-3-0] octan-2-one diacetate",n/a,33968,bmse010472,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33968,bmse010472,2
1,"4-cis-8-cis-bis (4-hydroxy-3-methoxyphenyl)-3,7-dioxabicylclo[3-3-0] octan-2-one diacetate",natural abundance,,,1,lignin_cw_compound_2030,,Solute,Saturated,,,1,,John Ralph Lab,"4-cis-8-cis-bis (4-hydroxy-3-methoxyphenyl)-3,7-dioxabicylclo[3-3-0] octan-2-one diacetate",n/a,33969,bmse010472,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33969,bmse010472,3
1,Unnamed,natural abundance,,,1,lignin_cw_compound_2033,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,33987,bmse010473,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,33987,bmse010473,1
1,Unnamed,natural abundance,,,1,lignin_cw_compound_2033,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,33988,bmse010473,2
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,33988,bmse010473,2
1,Unnamed,natural abundance,,,1,lignin_cw_compound_2034,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,34004,bmse010474,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,34004,bmse010474,1
1,Unnamed,natural abundance,,,1,lignin_cw_compound_2034,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,34005,bmse010474,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34005,bmse010474,2
1,Unnamed,natural abundance,,,1,lignin_cw_compound_2034,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,34006,bmse010474,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,34006,bmse010474,3
1,Unnamed,natural abundance,,,1,lignin_cw_compound_2037,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,34024,bmse010475,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34024,bmse010475,1
1,4-0-5 coupled dehydrovanillin / vanillyl alcohol,natural abundance,,,1,lignin_cw_compound_2039,,Solute,Saturated,,,1,,John Ralph Lab,4-0-5 coupled dehydrovanillin / vanillyl alcohol,n/a,34038,bmse010476,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,34038,bmse010476,1
1,4-0-5 coupled dehydrovanillin / vanillyl alcohol,natural abundance,,,1,lignin_cw_compound_2039,,Solute,Saturated,,,1,,John Ralph Lab,4-0-5 coupled dehydrovanillin / vanillyl alcohol,n/a,34039,bmse010476,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34039,bmse010476,2
1,4-0-5 coupled dehydrovanillin / vanillyl alcohol,natural abundance,,,1,lignin_cw_compound_2039,,Solute,Saturated,,,1,,John Ralph Lab,4-0-5 coupled dehydrovanillin / vanillyl alcohol,n/a,34040,bmse010476,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,34040,bmse010476,3
1,Unnamed,natural abundance,,,1,lignin_cw_compound_2044,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,34058,bmse010477,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,34058,bmse010477,1
1,Unnamed,natural abundance,,,1,lignin_cw_compound_2044,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,34059,bmse010477,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34059,bmse010477,2
1,Unnamed,natural abundance,,,1,lignin_cw_compound_2045,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,34075,bmse010478,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,34075,bmse010478,1
1,Unnamed,natural abundance,,,1,lignin_cw_compound_2046,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,34089,bmse010479,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,34089,bmse010479,1
1,Unnamed,natural abundance,,,1,lignin_cw_compound_2047,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,34103,bmse010480,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,34103,bmse010480,1
1,Unnamed,natural abundance,,,1,lignin_cw_compound_2048,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,34117,bmse010481,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,34117,bmse010481,1
1,"4-[3-Hydroxymethyl-5-(3-hydroxypropenyl)-7-methoxy-2,3-dihydrobenzofuran-2-yl]-1,2-dimethoxyphenyl",natural abundance,,,1,lignin_cw_compound_2051,,Solute,Saturated,,,1,,John Ralph Lab,"4-[3-Hydroxymethyl-5-(3-hydroxypropenyl)-7-methoxy-2,3-dihydrobenzofuran-2-yl]-1,2-dimethoxyphenyl",n/a,34131,bmse010483,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34131,bmse010483,1
1,Unnamed,natural abundance,,,1,lignin_cw_compound_2054,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,34145,bmse010484,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34145,bmse010484,1
1,Unnamed,natural abundance,,,1,lignin_cw_compound_2054,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,34146,bmse010484,2
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,34146,bmse010484,2
1,Unnamed,natural abundance,,,1,lignin_cw_compound_2055,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,34162,bmse010485,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34162,bmse010485,1
1,"5-5, Dehydrodiferulic Acid",natural abundance,,,1,5_5_Dehydrodiferulic_Acid,,Solute,Saturated,,,1,,John Ralph Lab,"5-5, Dehydrodiferulic Acid",n/a,34176,bmse010486,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34176,bmse010486,1
1,"5-5, Dehydrodiferulic Acid",natural abundance,,,1,5_5_Dehydrodiferulic_Acid,,Solute,Saturated,,,1,,John Ralph Lab,"5-5, Dehydrodiferulic Acid",n/a,34177,bmse010486,2
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,34177,bmse010486,2
1,NEEDS_NAME,natural abundance,,,1,lignin_cw_compound_3013,,Solute,Saturated,,,1,,John Ralph Lab,NEEDS_NAME,n/a,34389,bmse010499,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34389,bmse010499,1
1,Guaiacylglycerol-A-pinoresinol-B-coniferyl-bis-ether (Ac?d),natural abundance,,,1,lignin_cw_compound_2059,,Solute,Saturated,,,1,,John Ralph Lab,Guaiacylglycerol-A-pinoresinol-B-coniferyl-bis-ether (Ac?d),n/a,34193,bmse010487,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,34193,bmse010487,1
1,Guaiacylglycerol-A-pinoresinol-B-coniferyl-bis-ether (Ac?d),natural abundance,,,1,lignin_cw_compound_2059,,Solute,Saturated,,,1,,John Ralph Lab,Guaiacylglycerol-A-pinoresinol-B-coniferyl-bis-ether (Ac?d),n/a,34194,bmse010487,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34194,bmse010487,2
1,Guaiacylglycerol-A-pinoresinol-B-coniferyl-bis-ether (Ac?d),natural abundance,,,1,lignin_cw_compound_2059,,Solute,Saturated,,,1,,John Ralph Lab,Guaiacylglycerol-A-pinoresinol-B-coniferyl-bis-ether (Ac?d),n/a,34195,bmse010487,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,34195,bmse010487,3
1,Unnamed,natural abundance,,,1,lignin_cw_compound_2060,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,34213,bmse010488,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,34213,bmse010488,1
1,Unnamed,natural abundance,,,1,lignin_cw_compound_2060,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,34214,bmse010488,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34214,bmse010488,2
1,Unnamed,natural abundance,,,1,lignin_cw_compound_2060,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,34215,bmse010488,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,34215,bmse010488,3
1,Unnamed,natural abundance,,,1,lignin_cw_compound_2061,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,34233,bmse010489,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,34233,bmse010489,1
1,Unnamed,natural abundance,,,1,lignin_cw_compound_2061,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,34234,bmse010489,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34234,bmse010489,2
1,Unnamed,natural abundance,,,1,lignin_cw_compound_2061,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,34235,bmse010489,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,34235,bmse010489,3
1,Isotaxiresinol,natural abundance,,,1,Isotaxiresinol,,Solute,Saturated,,,1,,John Ralph Lab,Isotaxiresinol,n/a,34253,bmse010490,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34253,bmse010490,1
1,gamma-p-coumaroylated syringylglycerol-beta04-guaiacol ether (Ac'd),natural abundance,,,1,lignin_cw_compound_2075,,Solute,Saturated,,,1,,John Ralph Lab,gamma-p-coumaroylated syringylglycerol-beta04-guaiacol ether (Ac'd),n/a,34267,bmse010492,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,34267,bmse010492,1
1,gamma-p-coumaroylated syringylglycerol-beta04-guaiacol ether (Ac'd),natural abundance,,,1,lignin_cw_compound_2075,,Solute,Saturated,,,1,,John Ralph Lab,gamma-p-coumaroylated syringylglycerol-beta04-guaiacol ether (Ac'd),n/a,34268,bmse010492,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34268,bmse010492,2
1,G-p-coumaroylated syringylglycerol-B04-guaiacyl ether,natural abundance,,,1,lignin_cw_compound_2076,,Solute,Saturated,,,1,,John Ralph Lab,G-p-coumaroylated syringylglycerol-B04-guaiacyl ether,n/a,34284,bmse010493,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,34284,bmse010493,1
1,G-p-coumaroylated syringylglycerol-B04-guaiacyl ether,natural abundance,,,1,lignin_cw_compound_2076,,Solute,Saturated,,,1,,John Ralph Lab,G-p-coumaroylated syringylglycerol-B04-guaiacyl ether,n/a,34285,bmse010493,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34285,bmse010493,2
1,G-p-coumaroylated syringylglycerol-B04-guaiacyl ether,natural abundance,,,1,lignin_cw_compound_2076,,Solute,Saturated,,,1,,John Ralph Lab,G-p-coumaroylated syringylglycerol-B04-guaiacyl ether,n/a,34286,bmse010493,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,34286,bmse010493,3
1,G-p-coumaroylated syringylglycerol-B04-guiacol ether (Ac?d),natural abundance,,,1,lignin_cw_compound_2077,,Solute,Saturated,,,1,,John Ralph Lab,G-p-coumaroylated syringylglycerol-B04-guiacol ether (Ac?d),n/a,34304,bmse010494,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,34304,bmse010494,1
1,G-p-coumaroylated syringylglycerol-B04-guiacol ether (Ac?d),natural abundance,,,1,lignin_cw_compound_2077,,Solute,Saturated,,,1,,John Ralph Lab,G-p-coumaroylated syringylglycerol-B04-guiacol ether (Ac?d),n/a,34305,bmse010494,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34305,bmse010494,2
1,G-p-coumaroylated syringylglycerol-B04-guiacol ether (Ac?d),natural abundance,,,1,lignin_cw_compound_2077,,Solute,Saturated,,,1,,John Ralph Lab,G-p-coumaroylated syringylglycerol-B04-guiacol ether (Ac?d),n/a,34306,bmse010494,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,34306,bmse010494,3
1,G-p-coumaroylated syringylglycerol-?04-guaiacyl ether,natural abundance,,,1,lignin_cw_compound_2078,,Solute,Saturated,,,1,,John Ralph Lab,G-p-coumaroylated syringylglycerol-?04-guaiacyl ether,n/a,34324,bmse010495,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,34324,bmse010495,1
1,G-p-coumaroylated syringylglycerol-?04-guaiacyl ether,natural abundance,,,1,lignin_cw_compound_2078,,Solute,Saturated,,,1,,John Ralph Lab,G-p-coumaroylated syringylglycerol-?04-guaiacyl ether,n/a,34325,bmse010495,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34325,bmse010495,2
1,G-p-coumaroylated syringylglycerol-?04-guaiacyl ether,natural abundance,,,1,lignin_cw_compound_2078,,Solute,Saturated,,,1,,John Ralph Lab,G-p-coumaroylated syringylglycerol-?04-guaiacyl ether,n/a,34326,bmse010495,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,34326,bmse010495,3
1,Unnamed,natural abundance,,,1,lignin_cw_compound_2082,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,34344,bmse010496,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34344,bmse010496,1
1,"Acetic acid 3-acetoxy-2,3-bis-(4-acetoxy-3-methoxyphenyl)propyl ester",natural abundance,,,1,lignin_cw_compound_3007,,Solute,Saturated,,,1,,John Ralph Lab,"Acetic acid 3-acetoxy-2,3-bis-(4-acetoxy-3-methoxyphenyl)propyl ester",n/a,34358,bmse010497,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,34358,bmse010497,1
1,"Acetic acid 3-acetoxy-2,3-bis-(4-acetoxy-3-methoxyphenyl)propyl ester",natural abundance,,,1,lignin_cw_compound_3007,,Solute,Saturated,,,1,,John Ralph Lab,"Acetic acid 3-acetoxy-2,3-bis-(4-acetoxy-3-methoxyphenyl)propyl ester",n/a,34359,bmse010497,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34359,bmse010497,2
1,Unnamed,natural abundance,,,1,lignin_cw_compound_3009,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,34375,bmse010498,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34375,bmse010498,1
1,lignin_cw_compound_3024,natural abundance,,,1,lignin_cw_compound_3024,,Solute,Saturated,,,1,,John Ralph Lab,lignin_cw_compound_3024,n/a,34403,bmse010502,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34403,bmse010502,1
1,"1-(4-benzyloxy-3-methoxyphenyl)-propane-1,3-diol",natural abundance,,,1,lignin_cw_compound_3029,,Solute,Saturated,,,1,,John Ralph Lab,"1-(4-benzyloxy-3-methoxyphenyl)-propane-1,3-diol",n/a,34417,bmse010504,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34417,bmse010504,1
1,beta-[5-(2-formylvinyl)-2-hydroxy-3-methoxyphenyl]coniferyl aldehyde,natural abundance,,,1,lignin_cw_compound_3030,,Solute,Saturated,,,1,,John Ralph Lab,beta-[5-(2-formylvinyl)-2-hydroxy-3-methoxyphenyl]coniferyl aldehyde,n/a,34431,bmse010505,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34431,bmse010505,1
1,"2,3-diformyl-1,4-bis(4-hydroxy-3-methoxyphenyl)buta-1,3-diene",natural abundance,,,1,lignin_cw_compound_3032,,Solute,Saturated,,,1,,John Ralph Lab,"2,3-diformyl-1,4-bis(4-hydroxy-3-methoxyphenyl)buta-1,3-diene",n/a,34445,bmse010506,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34445,bmse010506,1
1,Unnamed,natural abundance,,,1,lignin_cw_compound_3038,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,34459,bmse010507,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34459,bmse010507,1
1,"2,3-bis-ethylsulfanyl-6-methoxy-1H-inden-5-ol",natural abundance,,,1,lignin_cw_compound_3049,,Solute,Saturated,,,1,,John Ralph Lab,"2,3-bis-ethylsulfanyl-6-methoxy-1H-inden-5-ol",n/a,34473,bmse010508,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34473,bmse010508,1
1,Unnamed,natural abundance,,,1,lignin_cw_compound_3050,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,34487,bmse010509,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34487,bmse010509,1
1,Unnamed,natural abundance,,,1,lignin_cw_compound_3051,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,34501,bmse010510,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34501,bmse010510,1
1,Unnamed,natural abundance,,,1,lignin_cw_compound_3054,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,34515,bmse010511,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34515,bmse010511,1
1,Unnamed,natural abundance,,,1,lignin_cw_compound_3055,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,34529,bmse010512,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34529,bmse010512,1
1,Unnamed,natural abundance,,,1,lignin_cw_compound_3057,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,34543,bmse010514,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34543,bmse010514,1
1,Unnamed,natural abundance,,,1,lignin_cw_compound_3060,,Solute,Saturated,,,1,,John Ralph Lab,Unnamed,n/a,34557,bmse010515,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34557,bmse010515,1
1,S-(8-O-4)-G-(8-5)-G,natural abundance,,,1,S_8_O_4_G_8_5_G,,Solute,Saturated,,,1,,John Ralph Lab,S-(8-O-4)-G-(8-5)-G,n/a,34571,bmse010516,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34571,bmse010516,1
1,NAME,natural abundance,,,1,lignin_cw_compound_3012,,Solute,Saturated,,,1,,John Ralph Lab,lignin_cw_compound_3012,n/a,34585,bmse010517,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34585,bmse010517,1
1,"1-(3,4-dimethoxyphenyl)-2-(4-hydroxyphenoxy)propan-1,3-diol",natural abundance,,,1,lignin_cw_compound_166,,Solute,Saturated,,,1,,John Ralph Lab,"1-(3,4-dimethoxyphenyl)-2-(4-hydroxyphenoxy)propan-1,3-diol",n/a,34599,bmse010518,1
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34599,bmse010518,1
1,"1-(3,4-dimethoxyphenyl)-2-(4-carboxymethylphenoxy)propan-1,3-diol",natural abundance,,,1,lignin_cw_compound_168,,Solute,Saturated,,,1,,John Ralph Lab,"1-(3,4-dimethoxyphenyl)-2-(4-carboxymethylphenoxy)propan-1,3-diol",n/a,34613,bmse010519,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,34613,bmse010519,1
1,"1-(3,4-dimethoxyphenyl)-2-(4-carboxymethylphenoxy)propan-1,3-diol",natural abundance,,,1,lignin_cw_compound_168,,Solute,Saturated,,,1,,John Ralph Lab,"1-(3,4-dimethoxyphenyl)-2-(4-carboxymethylphenoxy)propan-1,3-diol",n/a,34614,bmse010519,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34614,bmse010519,2
1,Guaiacylglycerol-B-syringyl ether,natural abundance,,,1,Guaiacylglycerol_B_syringyl_ether,,Solute,Saturated,,,1,,John Ralph Lab,Guaiacylglycerol-B-syringyl ether,n/a,34630,bmse010520,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,34630,bmse010520,1
1,Guaiacylglycerol-B-syringyl ether,natural abundance,,,1,Guaiacylglycerol_B_syringyl_ether,,Solute,Saturated,,,1,,John Ralph Lab,Guaiacylglycerol-B-syringyl ether,n/a,34631,bmse010520,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34631,bmse010520,2
1,Guaiacylglycerol-B-syringyl ether,natural abundance,,,1,Guaiacylglycerol_B_syringyl_ether,,Solute,Saturated,,,1,,John Ralph Lab,Guaiacylglycerol-B-syringyl ether,n/a,34632,bmse010520,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,34632,bmse010520,3
1,S-b-G,natural abundance,,,1,S-b-G,,Solute,Saturated,,,1,,John Ralph Lab,S-b-G,n/a,34648,bmse010521,1
2,CDCl3,,,,1,,,Solvent,100,,,%,,,,,34648,bmse010521,1
1,S-b-G,natural abundance,,,1,S-b-G,,Solute,Saturated,,,1,,John Ralph Lab,S-b-G,n/a,34649,bmse010521,2
2,Acetone,,,,1,,,Solvent,100,,,%,,,,,34649,bmse010521,2
1,S-b-G,natural abundance,,,1,S-b-G,,Solute,Saturated,,,1,,John Ralph Lab,S-b-G,n/a,34650,bmse010521,3
2,DMSO,,,,1,,,Solvent,100,,,%,,,,,34650,bmse010521,3
1,Androstenedione,natural abundance,,,1,entity,,Solute,25,,,mM,,ALDRICH,,285137,34665,bmse500001,1
2,phosphate,,,,1,,,buffer,50,,,mM,,,,,34665,bmse500001,1
3,DSS,,,,1,,,Reference,500,,,uM,,,,,34665,bmse500001,1
4,D2O,,,,1,,,Solvent,10,,,%,,,,,34665,bmse500001,1
5,CDCl3,,,,1,,,Solvent,,,,%,,,,,34665,bmse500001,1