data_bmse001024 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001024 _Entry.Title UDP_galactose _Entry.Version_type original _Entry.Submission_date 2013-01-14 _Entry.Accession_date 2013-01-14 _Entry.Last_release_date 2013-01-14 _Entry.Original_release_date 2013-01-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1.1.31 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name UDP_galactose loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? ? bmse001024 2 Mark Anderson ? E. ? bmse001024 3 John Markley ? L. ? bmse001024 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "National Magnetic Facility at Madison" NMRFAM bmse001024 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse001024 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2013-01-14 2013-01-14 original BMRB "Original spectra from BMRB" bmse001024 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse001024 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmse001024 1 2 T. Barrett T. ? ? bmse001024 1 3 D. Benson D. A. ? bmse001024 1 4 S. Bryant S. H. ? bmse001024 1 5 K. Canese K. ? ? bmse001024 1 6 V. Chetvenin V. ? ? bmse001024 1 7 D. Church D. M. ? bmse001024 1 8 M. DiCuccio M. ? ? bmse001024 1 9 R. Edgar R. ? ? bmse001024 1 10 S. Federhen S. ? ? bmse001024 1 11 L. Geer L. Y. ? bmse001024 1 12 W. Helmberg W. ? ? bmse001024 1 13 Y. Kapustin Y. ? ? bmse001024 1 14 D. Kenton D. L. ? bmse001024 1 15 O. Khovayko O. ? ? bmse001024 1 16 D. Lipman D. J. ? bmse001024 1 17 T. Madden T. L. ? bmse001024 1 18 D. Maglott D. R. ? bmse001024 1 19 J. Ostell J. ? ? bmse001024 1 20 K. Pruitt K. D. ? bmse001024 1 21 G. Schuler G. D. ? bmse001024 1 22 L. Schriml L. M. ? bmse001024 1 23 E. Sequeira E. ? ? bmse001024 1 24 S. Sherry S. T. ? bmse001024 1 25 K. Sirotkin K. ? ? bmse001024 1 26 A. Souvorov A. ? ? bmse001024 1 27 G. Starchenko G. ? ? bmse001024 1 28 T. Suzek T. O. ? bmse001024 1 29 R. Tatusov R. ? ? bmse001024 1 30 T. Tatusova T. A. ? bmse001024 1 31 L. Bagner L. ? ? bmse001024 1 32 E. Yaschenko E. ? ? bmse001024 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse001024 _Assembly.ID 1 _Assembly.Name UDP _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 "UDP Galactose" 1 $UDP-Galactose yes native no no ? ? ? bmse001024 1 stop_ save_ save_UDP-Galactose _Entity.Sf_category entity _Entity.Sf_framecode UDP-Galactose _Entity.Entry_ID bmse001024 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'UDP Galactose' _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse001024 1 stop_ save_ save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse001024 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $UDP-Galactose . . . . "not applicable" . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse001024 1 stop_ save_ save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse001024 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $UDP-Galactose . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse001024 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse001024 _Chem_comp.ID 1 _Chem_comp.Name 'UDP Galactose' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse001024 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C15H24N2O17P2.2Na/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25;;/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25);;/q;2*+1/p-2/t5-,6-,8+,9-,10+,11-,12-,13?,14?;;/m1../s1 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C15 H22 N2 O17 Na2 P2' _Chem_comp.Formula_weight 610.265442 _Chem_comp.Formula_mono_iso_wt_nat 610.0189096523 _Chem_comp.Formula_mono_iso_wt_13C 625.0692322193 _Chem_comp.Formula_mono_iso_wt_15N 612.0129794387 _Chem_comp.Formula_mono_iso_wt_13C_15N 627.0633020057 _Chem_comp.Image_file_name standards/UDP_galactose/lit/18068.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/UDP_galactose/lit/18068.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID "UDP Galactose" synonym bmse001024 1 "Uridine 5'-diphosphogalactose disodium salt" synonym bmse001024 1 UDP-Gal synonym bmse001024 1 UDP-galactose synonym bmse001024 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; disodium;[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate ; PUBCHEM_IUPAC_NAME bmse001024 1 ; disodium;[[(2R,3S,4R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] phosphate ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse001024 1 ; disodium;[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] phosphate ; PUBCHEM_IUPAC_OPENEYE_NAME bmse001024 1 ; disodium;[[(2R,3S,4R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl] [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] phosphate ; PUBCHEM_IUPAC_CAS_NAME bmse001024 1 ; disodium;[[(2R,3S,4R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] phosphate ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse001024 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OC3C(C(C(C(O3)CO)O)O)O)O)O.[Na+].[Na+] bmse001024 1 isomeric ; C1=CN(C(=O)NC1=O)C2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O.[Na+].[Na+] ; bmse001024 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID P1 P ? ? ? ? 6.0010 -2.0233 bmse001024 1 P2 P ? ? ? ? 6.8671 -0.5233 bmse001024 1 Na3 Na ? ? ? ? 7.5010 -2.8893 bmse001024 1 Na4 Na ? ? ? ? 5.3671 0.3427 bmse001024 1 O5 O ? ? ? ? 8.7036 2.4712 bmse001024 1 O6 O ? ? ? ? 4.2690 -3.0233 bmse001024 1 O7 O ? ? ? ? 9.7206 0.0918 bmse001024 1 O8 O ? ? ? ? 11.1763 1.7086 bmse001024 1 O9 O ? ? ? ? 6.0010 -3.0233 bmse001024 1 O10 O ? ? ? ? 4.2690 -6.0233 bmse001024 1 O11 O ? ? ? ? 2.5369 -5.0233 bmse001024 1 O12 O ? ? ? ? 7.7331 -0.0233 bmse001024 1 O13 O ? ? ? ? 6.0010 -5.0233 bmse001024 1 O14 O ? ? ? ? 2.5369 -2.0233 bmse001024 1 O15 O ? ? ? ? 6.0010 -1.0233 bmse001024 1 O16 O ? ? ? ? 11.6708 2.8882 bmse001024 1 O17 O ? ? ? ? 7.0010 -2.0233 bmse001024 1 O18 O ? ? ? ? 5.0010 -2.0233 bmse001024 1 O19 O ? ? ? ? 6.3671 0.3427 bmse001024 1 O20 O ? ? ? ? 7.3671 -1.3893 bmse001024 1 O21 O ? ? ? ? 11.3087 6.3333 bmse001024 1 N22 N ? ? ? ? 10.0885 3.5927 bmse001024 1 N23 N ? ? ? ? 11.4898 4.6108 bmse001024 1 C24 C ? ? ? ? 9.5127 1.0700 bmse001024 1 C25 C ? ? ? ? 10.1818 1.8131 bmse001024 1 C26 C ? ? ? ? 8.5991 1.4767 bmse001024 1 C27 C ? ? ? ? 9.6818 2.6791 bmse001024 1 C28 C ? ? ? ? 4.2690 -5.0233 bmse001024 1 C29 C ? ? ? ? 3.4030 -4.5233 bmse001024 1 C30 C ? ? ? ? 5.1350 -4.5233 bmse001024 1 C31 C ? ? ? ? 3.4030 -3.5233 bmse001024 1 C32 C ? ? ? ? 5.1350 -3.5233 bmse001024 1 C33 C ? ? ? ? 7.7331 0.9767 bmse001024 1 C34 C ? ? ? ? 2.5369 -3.0233 bmse001024 1 C35 C ? ? ? ? 11.0830 3.6972 bmse001024 1 C36 C ? ? ? ? 9.5007 4.4017 bmse001024 1 C37 C ? ? ? ? 9.9075 5.3152 bmse001024 1 C38 C ? ? ? ? 10.9020 5.4198 bmse001024 1 H39 H ? ? ? ? 10.1115 0.9095 bmse001024 1 H40 H ? ? ? ? 10.5195 2.3331 bmse001024 1 H41 H ? ? ? ? 8.0791 1.8144 bmse001024 1 H42 H ? ? ? ? 9.1469 3.3397 bmse001024 1 H43 H ? ? ? ? 4.8059 -5.3333 bmse001024 1 H44 H ? ? ? ? 3.4030 -5.1433 bmse001024 1 H45 H ? ? ? ? 5.1350 -5.1433 bmse001024 1 H46 H ? ? ? ? 3.4030 -2.9033 bmse001024 1 H47 H ? ? ? ? 5.1350 -2.6733 bmse001024 1 H48 H ? ? ? ? 7.5210 1.5593 bmse001024 1 H49 H ? ? ? ? 7.1225 0.8690 bmse001024 1 H50 H ? ? ? ? 1.9264 -2.9156 bmse001024 1 H51 H ? ? ? ? 2.3249 -3.6059 bmse001024 1 H52 H ? ? ? ? 10.3102 -0.0998 bmse001024 1 H53 H ? ? ? ? 11.4285 1.1422 bmse001024 1 H54 H ? ? ? ? 8.8841 4.3369 bmse001024 1 H55 H ? ? ? ? 3.7320 -6.3333 bmse001024 1 H56 H ? ? ? ? 2.0000 -4.7133 bmse001024 1 H57 H ? ? ? ? 6.0010 -5.6433 bmse001024 1 H58 H ? ? ? ? 12.1064 4.6756 bmse001024 1 H59 H ? ? ? ? 9.5430 5.8168 bmse001024 1 H60 H ? ? ? ? 2.0000 -1.7133 bmse001024 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P1 P1 ? bmse001024 1 P2 P2 ? bmse001024 1 Na3 Na3 ? bmse001024 1 Na4 Na4 ? bmse001024 1 O5 O5 ? bmse001024 1 O6 O6 ? bmse001024 1 O7 O7 ? bmse001024 1 O8 O8 ? bmse001024 1 O9 O9 ? bmse001024 1 O10 O10 ? bmse001024 1 O11 O11 ? bmse001024 1 O12 O12 ? bmse001024 1 O13 O13 ? bmse001024 1 O14 O14 ? bmse001024 1 O15 O15 ? bmse001024 1 O16 O16 ? bmse001024 1 O17 O17 ? bmse001024 1 O18 O18 ? bmse001024 1 O19 O19 ? bmse001024 1 O20 O20 ? bmse001024 1 O21 O21 ? bmse001024 1 N22 N22 ? bmse001024 1 N23 N23 ? bmse001024 1 C24 C24 ? bmse001024 1 C25 C25 ? bmse001024 1 C26 C26 ? bmse001024 1 C27 C27 ? bmse001024 1 C28 C28 ? bmse001024 1 C29 C29 ? bmse001024 1 C30 C30 ? bmse001024 1 C31 C31 ? bmse001024 1 C32 C32 ? bmse001024 1 C33 C33 ? bmse001024 1 C34 C34 ? bmse001024 1 C35 C35 ? bmse001024 1 C36 C36 ? bmse001024 1 C37 C37 ? bmse001024 1 C38 C38 ? bmse001024 1 H39 H39 ? bmse001024 1 H40 H40 ? bmse001024 1 H41 H41 ? bmse001024 1 H42 H42 ? bmse001024 1 H43 H43 ? bmse001024 1 H44 H44 ? bmse001024 1 H45 H45 ? bmse001024 1 H46 H46 ? bmse001024 1 H47 H47 ? bmse001024 1 H48 H48 ? bmse001024 1 H49 H49 ? bmse001024 1 H50 H50 ? bmse001024 1 H51 H51 ? bmse001024 1 H52 H52 ? bmse001024 1 H53 H53 ? bmse001024 1 H54 H54 ? bmse001024 1 H55 H55 ? bmse001024 1 H56 H56 ? bmse001024 1 H57 H57 ? bmse001024 1 H58 H58 ? bmse001024 1 H59 H59 ? bmse001024 1 H60 H60 ? bmse001024 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING P1 O9 ? bmse001024 1 2 covalent SING P1 O15 ? bmse001024 1 3 covalent SING P1 O17 ? bmse001024 1 4 covalent DOUB P1 O18 ? bmse001024 1 5 covalent SING P2 O12 ? bmse001024 1 6 covalent SING P2 O15 ? bmse001024 1 7 covalent SING P2 O19 ? bmse001024 1 8 covalent DOUB P2 O20 ? bmse001024 1 9 covalent SING O5 C26 ? bmse001024 1 10 covalent SING O5 C27 ? bmse001024 1 11 covalent SING O6 C31 ? bmse001024 1 12 covalent SING O6 C32 ? bmse001024 1 13 covalent SING C24 O7 ? bmse001024 1 14 covalent SING O7 H52 ? bmse001024 1 15 covalent SING C25 O8 ? bmse001024 1 16 covalent SING O8 H53 ? bmse001024 1 17 covalent SING O9 C32 ? bmse001024 1 18 covalent SING C28 O10 ? bmse001024 1 19 covalent SING O10 H55 ? bmse001024 1 20 covalent SING C29 O11 ? bmse001024 1 21 covalent SING O11 H56 ? bmse001024 1 22 covalent SING O12 C33 ? bmse001024 1 23 covalent SING C30 O13 ? bmse001024 1 24 covalent SING O13 H57 ? bmse001024 1 25 covalent SING O14 C34 ? bmse001024 1 26 covalent SING O14 H60 ? bmse001024 1 27 covalent DOUB O16 C35 ? bmse001024 1 28 covalent DOUB O21 C38 ? bmse001024 1 29 covalent SING N22 C27 ? bmse001024 1 30 covalent SING N22 C35 ? bmse001024 1 31 covalent SING N22 C36 ? bmse001024 1 32 covalent SING N23 C35 ? bmse001024 1 33 covalent SING N23 C38 ? bmse001024 1 34 covalent SING N23 H58 ? bmse001024 1 35 covalent SING C24 C25 ? bmse001024 1 36 covalent SING C24 C26 ? bmse001024 1 37 covalent SING C24 H39 ? bmse001024 1 38 covalent SING C25 C27 ? bmse001024 1 39 covalent SING C25 H40 ? bmse001024 1 40 covalent SING C26 C33 ? bmse001024 1 41 covalent SING C26 H41 ? bmse001024 1 42 covalent SING C27 H42 ? bmse001024 1 43 covalent SING C28 C29 ? bmse001024 1 44 covalent SING C28 C30 ? bmse001024 1 45 covalent SING C28 H43 ? bmse001024 1 46 covalent SING C29 C31 ? bmse001024 1 47 covalent SING C29 H44 ? bmse001024 1 48 covalent SING C30 C32 ? bmse001024 1 49 covalent SING C30 H45 ? bmse001024 1 50 covalent SING C31 C34 ? bmse001024 1 51 covalent SING C31 H46 ? bmse001024 1 52 covalent SING C32 H47 ? bmse001024 1 53 covalent SING C33 H48 ? bmse001024 1 54 covalent SING C33 H49 ? bmse001024 1 55 covalent SING C34 H50 ? bmse001024 1 56 covalent SING C34 H51 ? bmse001024 1 57 covalent DOUB C36 C37 ? bmse001024 1 58 covalent SING C36 H54 ? bmse001024 1 59 covalent SING C37 C38 ? bmse001024 1 60 covalent SING C37 H59 ? bmse001024 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID yes PubChem 16218791 cid ? "UDP Galactose" ? "matching entry" ? bmse001024 1 yes CAS 137868-52-1 ? ? "UDP Galactose" ? "matching entry" ? bmse001024 1 yes MMCD cq_00033 ? ? "UDP Galactose" ? "matching entry" ? bmse001024 1 no PubChem 24900647 sid ? "UDP Galactose" ? "matching entry" ? bmse001024 1 no PubChem 40721993 sid ? "UDP Galactose" ? "matching entry" ? bmse001024 1 no Sigma-Aldrich U4500_SIGMA ? ? "UDP Galactose" ? "matching entry" ? bmse001024 1 no ChemSpider 17346157 ? ? "UDP Galactose" ? "matching entry" ? bmse001024 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse001024 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001024 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "UDP Galactose" "natural abundance" 1 $UDP-Galactose ? Solute 100 ? ? mM ? aldrich ? ? bmse001024 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse001024 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse001024 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse001024 1 5 DSS ? ? ? ? Reference 0.1 ? ? % ? ? ? ? bmse001024 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse001024 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 ? pH bmse001024 1 temperature 298 ? K bmse001024 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse001024 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.0 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse001024 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse001024 1 Processing bmse001024 1 "Data analysis" bmse001024 1 "Peak picking" bmse001024 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse001024 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse001024 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001024 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001024 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001024 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001024 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001024 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001024 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001024 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001024 1 9 "2D [1H,13C]-HMQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001024 1 10 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001024 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/UDP_galactose/nmr/bmse001024/1H/ "Time-domain (raw spectral data)" ? bmse001024 1 1 standards/UDP_galactose/nmr/bmse001024/spectra_png/1H/00.png "Spectral image" ? bmse001024 1 1 standards/UDP_galactose/nmr/bmse001024/spectra_png/1H/01.png "Spectral image" ? bmse001024 1 1 standards/UDP_galactose/nmr/bmse001024/spectra_png/1H/02.png "Spectral image" ? bmse001024 1 2 standards/UDP_galactose/nmr/bmse001024/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse001024 1 2 standards/UDP_galactose/nmr/bmse001024/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse001024 1 2 standards/UDP_galactose/nmr/bmse001024/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse001024 1 3 standards/UDP_galactose/nmr/bmse001024/13C/ "Time-domain (raw spectral data)" ? bmse001024 1 3 standards/UDP_galactose/nmr/bmse001024/spectra_png/13C/00.png "Spectral image" ? bmse001024 1 3 standards/UDP_galactose/nmr/bmse001024/spectra_png/13C/01.png "Spectral image" ? bmse001024 1 4 standards/UDP_galactose/nmr/bmse001024/DEPT_90/ "Time-domain (raw spectral data)" ? bmse001024 1 4 standards/UDP_galactose/nmr/bmse001024/spectra_png/DEPT_90/00.png "Spectral image" ? bmse001024 1 4 standards/UDP_galactose/nmr/bmse001024/spectra_png/DEPT_90/01.png "Spectral image" ? bmse001024 1 5 standards/UDP_galactose/nmr/bmse001024/DEPT_135/ "Time-domain (raw spectral data)" ? bmse001024 1 5 standards/UDP_galactose/nmr/bmse001024/spectra_png/DEPT_135/00.png "Spectral image" ? bmse001024 1 5 standards/UDP_galactose/nmr/bmse001024/spectra_png/DEPT_135/01.png "Spectral image" ? bmse001024 1 6 standards/UDP_galactose/nmr/bmse001024/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse001024 1 6 standards/UDP_galactose/nmr/bmse001024/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse001024 1 6 standards/UDP_galactose/nmr/bmse001024/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse001024 1 7 standards/UDP_galactose/nmr/bmse001024/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse001024 1 7 standards/UDP_galactose/nmr/bmse001024/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse001024 1 7 standards/UDP_galactose/nmr/bmse001024/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse001024 1 8 standards/UDP_galactose/nmr/bmse001024/HH_COSY/ "Time-domain (raw spectral data)" ? bmse001024 1 8 standards/UDP_galactose/nmr/bmse001024/spectra_png/HH_COSY/00.png "Spectral image" ? bmse001024 1 8 standards/UDP_galactose/nmr/bmse001024/spectra_png/HH_COSY/01.png "Spectral image" ? bmse001024 1 9 standards/UDP_galactose/nmr/bmse001024/1H_13C_HMQC/ "Time-domain (raw spectral data)" ? bmse001024 1 9 standards/UDP_galactose/nmr/bmse001024/spectra_png/1H_13C_HMQC/00.png "Spectral image" ? bmse001024 1 9 standards/UDP_galactose/nmr/bmse001024/spectra_png/1H_13C_HMQC/01.png "Spectral image" ? bmse001024 1 10 standards/UDP_galactose/nmr/bmse001024/1H_13C_HSQC_SW_small/ "Time-domain (raw spectral data)" ? bmse001024 1 10 standards/UDP_galactose/nmr/bmse001024/spectra_png/1H_13C_HSQC_SW_small/00.png "Spectral image" ? bmse001024 1 10 standards/UDP_galactose/nmr/bmse001024/spectra_png/1H_13C_HSQC_SW_small/01.png "Spectral image" ? bmse001024 1 stop_ save_ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse001024 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse001024 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse001024 1 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse001024 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 8012.82051282051 ? ? bmse001024 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse001024 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse001024 1 2 ? ? bmse001024 1 3 ? ? bmse001024 1 4 ? ? bmse001024 1 5 ? ? bmse001024 1 6 ? ? bmse001024 1 7 ? ? bmse001024 1 8 ? ? bmse001024 1 9 ? ? bmse001024 1 10 ? ? bmse001024 1 11 ? ? bmse001024 1 12 ? ? bmse001024 1 13 ? ? bmse001024 1 14 ? ? bmse001024 1 15 ? ? bmse001024 1 16 ? ? bmse001024 1 17 ? ? bmse001024 1 18 ? ? bmse001024 1 19 ? ? bmse001024 1 20 ? ? bmse001024 1 21 ? ? bmse001024 1 22 ? ? bmse001024 1 23 ? ? bmse001024 1 24 ? ? bmse001024 1 25 ? ? bmse001024 1 26 ? ? bmse001024 1 27 ? ? bmse001024 1 28 ? ? bmse001024 1 29 ? ? bmse001024 1 30 ? ? bmse001024 1 31 ? ? bmse001024 1 32 ? ? bmse001024 1 33 ? ? bmse001024 1 34 ? ? bmse001024 1 35 ? ? bmse001024 1 36 ? ? bmse001024 1 37 ? ? bmse001024 1 38 ? ? bmse001024 1 39 ? ? bmse001024 1 40 ? ? bmse001024 1 41 ? ? bmse001024 1 42 ? ? bmse001024 1 43 ? ? bmse001024 1 44 ? ? bmse001024 1 45 ? ? bmse001024 1 46 ? ? bmse001024 1 47 ? ? bmse001024 1 48 ? ? bmse001024 1 49 ? ? bmse001024 1 50 ? ? bmse001024 1 51 ? ? bmse001024 1 52 ? ? bmse001024 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 10.60 ? Height bmse001024 1 2 11.00 ? Height bmse001024 1 3 6.11 ? Height bmse001024 1 4 13.03 ? Height bmse001024 1 5 9.07 ? Height bmse001024 1 6 4.07 ? Height bmse001024 1 7 4.34 ? Height bmse001024 1 8 4.30 ? Height bmse001024 1 9 4.13 ? Height bmse001024 1 10 1.44 ? Height bmse001024 1 11 13.56 ? Height bmse001024 1 12 15.00 ? Height bmse001024 1 13 1.96 ? Height bmse001024 1 14 5.45 ? Height bmse001024 1 15 2.10 ? Height bmse001024 1 16 1.56 ? Height bmse001024 1 17 1.91 ? Height bmse001024 1 18 1.35 ? Height bmse001024 1 19 3.67 ? Height bmse001024 1 20 3.58 ? Height bmse001024 1 21 4.07 ? Height bmse001024 1 22 2.95 ? Height bmse001024 1 23 3.10 ? Height bmse001024 1 24 3.34 ? Height bmse001024 1 25 3.44 ? Height bmse001024 1 26 3.04 ? Height bmse001024 1 27 1.75 ? Height bmse001024 1 28 1.58 ? Height bmse001024 1 29 2.05 ? Height bmse001024 1 30 4.46 ? Height bmse001024 1 31 5.35 ? Height bmse001024 1 32 3.52 ? Height bmse001024 1 33 7.13 ? Height bmse001024 1 34 7.96 ? Height bmse001024 1 35 4.63 ? Height bmse001024 1 36 3.86 ? Height bmse001024 1 37 6.27 ? Height bmse001024 1 38 5.86 ? Height bmse001024 1 39 3.17 ? Height bmse001024 1 40 5.11 ? Height bmse001024 1 41 3.01 ? Height bmse001024 1 42 2.22 ? Height bmse001024 1 43 3.59 ? Height bmse001024 1 44 2.25 ? Height bmse001024 1 45 2.03 ? Height bmse001024 1 46 1.47 ? Height bmse001024 1 47 7.96 ? Height bmse001024 1 48 11.05 ? Height bmse001024 1 49 7.89 ? Height bmse001024 1 50 1.90 ? Height bmse001024 1 51 2.72 ? Height bmse001024 1 52 2.75 ? Height bmse001024 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.9565 ? bmse001024 1 2 1 7.9403 ? bmse001024 1 3 1 5.9851 ? bmse001024 1 4 1 5.9754 ? bmse001024 1 5 1 5.9586 ? bmse001024 1 6 1 5.6468 ? bmse001024 1 7 1 5.6396 ? bmse001024 1 8 1 5.6324 ? bmse001024 1 9 1 5.6252 ? bmse001024 1 10 1 4.3810 ? bmse001024 1 11 1 4.3709 ? bmse001024 1 12 1 4.3635 ? bmse001024 1 13 1 4.3544 ? bmse001024 1 14 1 4.2874 ? bmse001024 1 15 1 4.2722 ? bmse001024 1 16 1 4.2664 ? bmse001024 1 17 1 4.2630 ? bmse001024 1 18 1 4.2580 ? bmse001024 1 19 1 4.2482 ? bmse001024 1 20 1 4.2431 ? bmse001024 1 21 1 4.2395 ? bmse001024 1 22 1 4.2348 ? bmse001024 1 23 1 4.2176 ? bmse001024 1 24 1 4.2118 ? bmse001024 1 25 1 4.2067 ? bmse001024 1 26 1 4.2008 ? bmse001024 1 27 1 4.1942 ? bmse001024 1 28 1 4.1883 ? bmse001024 1 29 1 4.1824 ? bmse001024 1 30 1 4.1772 ? bmse001024 1 31 1 4.1649 ? bmse001024 1 32 1 4.1523 ? bmse001024 1 33 1 4.0267 ? bmse001024 1 34 1 4.0205 ? bmse001024 1 35 1 3.9240 ? bmse001024 1 36 1 3.9174 ? bmse001024 1 37 1 3.9034 ? bmse001024 1 38 1 3.8968 ? bmse001024 1 39 1 3.8209 ? bmse001024 1 40 1 3.8147 ? bmse001024 1 41 1 3.8081 ? bmse001024 1 42 1 3.8003 ? bmse001024 1 43 1 3.7940 ? bmse001024 1 44 1 3.7874 ? bmse001024 1 45 1 3.7715 ? bmse001024 1 46 1 3.7570 ? bmse001024 1 47 1 3.7480 ? bmse001024 1 48 1 3.7353 ? bmse001024 1 49 1 3.7258 ? bmse001024 1 50 1 3.7127 ? bmse001024 1 51 1 3.6516 ? bmse001024 1 52 1 3.6374 ? bmse001024 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse001024 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse001024 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse001024 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse001024 2 2 ? ? bmse001024 2 3 ? ? bmse001024 2 4 ? ? bmse001024 2 5 ? ? bmse001024 2 6 ? ? bmse001024 2 7 ? ? bmse001024 2 8 ? ? bmse001024 2 9 ? ? bmse001024 2 10 ? ? bmse001024 2 11 ? ? bmse001024 2 12 ? ? bmse001024 2 13 ? ? bmse001024 2 14 ? ? bmse001024 2 15 ? ? bmse001024 2 16 ? ? bmse001024 2 17 ? ? bmse001024 2 18 ? ? bmse001024 2 19 ? ? bmse001024 2 20 ? ? bmse001024 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 9.33 ? Height bmse001024 2 2 8.37 ? Height bmse001024 2 3 10.98 ? Height bmse001024 2 4 11.99 ? Height bmse001024 2 5 6.88 ? Height bmse001024 2 6 6.88 ? Height bmse001024 2 7 12.99 ? Height bmse001024 2 8 6.14 ? Height bmse001024 2 9 6.17 ? Height bmse001024 2 10 15.00 ? Height bmse001024 2 11 14.29 ? Height bmse001024 2 12 14.13 ? Height bmse001024 2 13 12.83 ? Height bmse001024 2 14 14.88 ? Height bmse001024 2 15 6.52 ? Height bmse001024 2 16 6.76 ? Height bmse001024 2 17 5.17 ? Height bmse001024 2 18 5.37 ? Height bmse001024 2 19 13.00 ? Height bmse001024 2 20 4.57 ? Height bmse001024 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 169.0148 ? bmse001024 2 2 1 154.5752 ? bmse001024 2 3 1 144.3294 ? bmse001024 2 4 1 105.3655 ? bmse001024 2 5 1 98.5852 ? bmse001024 2 6 1 98.5331 ? bmse001024 2 7 1 91.1541 ? bmse001024 2 8 1 85.9498 ? bmse001024 2 9 1 85.8769 ? bmse001024 2 10 1 76.5133 ? bmse001024 2 11 1 74.6716 ? bmse001024 2 12 1 72.3461 ? bmse001024 2 13 1 71.9984 ? bmse001024 2 14 1 71.7952 ? bmse001024 2 15 1 71.1176 ? bmse001024 2 16 1 71.0516 ? bmse001024 2 17 1 67.7078 ? bmse001024 2 18 1 67.6648 ? bmse001024 2 19 1 63.7287 ? bmse001024 2 20 1 60.1473 ? bmse001024 2 stop_ save_