ChEBI
  Marvin  05031214412D          

  8  7  0  0  0  0            999 V2000
    9.4619   -3.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7475   -3.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0330   -3.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186   -3.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6041   -3.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186   -2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7475   -2.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0330   -4.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  2  0  0  0  0
  8  3  2  0  0  0  0
M  END
> <ID>
CHEBI:16530

> <NAME>
3-methyl-2-oxobutanoic acid

> <DEFINITION>
A 2-oxo monocarboxylic acid that is the 2-oxo derivative of isovaleric acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:20115; CHEBI:43714; CHEBI:1584

> <SYNONYM>
Isopropylglyoxylic acid; Dimethylpyruvic acid; alpha-oxoisovaleric acid; alpha-oxo-beta-methylbutyricacid; alpha-Ketovaline; alpha-keto-isovaleric acid; 3-Methyl-2-oxobutyric acid; 3-METHYL-2-OXOBUTANOIC ACID; 3-Methyl-2-oxobutanoic acid; 3-Methyl-2-oxobutanoate; 2-Oxoisovaleric acid; 2-Oxo-3-methylbutyric acid; 2-Oxo-3-methylbutanoic acid; 2-Ketovaline; 2-Ketoisovaleric acid; 2-Keto-3-methylbutyric acid

> <IUPAC_NAME>
3-methyl-2-oxobutanoic acid

> <FORMULA>
C5H8O3

> <MASS>
116.11520

> <MONOISOTOPIC_MASS>
116.04734

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)

> <INCHIKEY>
QHKABHOOEWYVLI-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
759-05-7

> <REAXYS_REGISTRY_NUMBER>
1744951

> <CHEMIDPLUS>
759-05-7

> <DRUGBANK_ACCESSION>
DB04074

> <KEGG_COMPOUND_ACCESSION>
C00141

> <KNAPSACK_ACCESSION>
C00007623

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01020274

> <METACYC_ACCESSION>
2-KETO-ISOVALERATE

> <PDBECHEM_ACCESSION>
KIV

> <PUBMED_CITATION>
17190852; 192504; 7021997

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