70
  -OEChem-01250809462D

 19 18  0     0  0  0  0  0  0999 V2000
    4.5981   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
70

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
126

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQSAgAACCAAAAgAIAICQCAIAAAAAAAAAAAFAAAAAABIAAAAAQAAEAAAAAACIAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-2-oxo-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-2-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME>
4-methyl-2-oxopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-2-oxo-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-keto-4-methyl-valeric acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/f/h8H

> <PUBCHEM_CACTVS_XLOGP>
0.9

> <PUBCHEM_EXACT_MASS>
130.062994

> <PUBCHEM_MOLECULAR_FORMULA>
C6H10O3

> <PUBCHEM_MOLECULAR_WEIGHT>
130.1418

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(=O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(=O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
130.062994

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_SUBSTANCE_ID>
3532

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00233

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.2.1.25
Is a reactant or product of enzyme EC 1.2.4.4
Is a reactant or product of enzyme EC 1.4.1.9
Is a reactant or product of enzyme EC 2.6.1.6
Is a reactant or product of enzyme EC 2.6.1.42

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Oxoisocaproate
4-Methyl-2-oxopentanoate
C00233

> <PUBCHEM_XREF_EXT_ID>
C00233

> <PUBCHEM_GENBANK_PROTEIN_ID>
1942796
1942797
3212298
3212299
3212300
7546384
7546385
13786630
13786631
13786632
13786633
13786634
13786635
14719457
14719458
14719459
14719460
14719461
14719462
14719463
14719464
14719465
27065242
27065243
27065246
27065247
30749292
30749293
30749294
30749295
30749296
30749297
34810147
34810148
34810149
34810150
34810151
34810152
47169247
47169248
47169249
47169250
47169251
47169252
47169253
47169254
47169255
47169256
47169257
47169258
47169259
47169260
47169261
47169262
49259445
49259446
49259447
49259448
49259450
49259451
49259452
49259453
56966209
56966210
56967000
56967001
56967002
56967003
56967004
56967005
56967006
56967007
56967008
56967009
75766001
75766002
75766368
75766369
75766370
75766371
75766372
75766373
75766374
75766375
75766439
75766440
75766441
75766442
75766443
75766444
82407400
82407401
82407402
90108470
90108471
90108844
90108845
90108846
90108847
90108848
90108849
90108850
90108851
90108852
90108853
90108854
90108855
90108856
90108857
90108858
90108859
90108860
90108861
90108862
110590801
110590802
110590803
110590804

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00233

> <PUBCHEM_CID_ASSOCIATIONS>
70  1

$$$$