Marvin  05290916072D          

  9  8  0  0  1  0            999 V2000
   13.3737   -9.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6569   -9.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0867   -9.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3699  -10.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9400   -9.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6532   -8.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7960   -9.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0829   -8.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2308   -9.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <ID>
CHEBI:35932

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

> <DEFINITION>
A 2-oxo monocarboxylic acid that is valeric acid carrying oxo- and methyl substituents at C-2 and C-3, respectively. An α-keto acid analogue and metabolite of isoleucine in man, animals and bacteria. Used as a clinical marker for maple syrup urine disease (MSUD).

> <STAR>
3

> <SYNONYM>
ketoisoleucine; alpha-oxo-beta-methylvaleric acid; alpha-Oxo-beta-methylvaleric acid; alpha-oxo-beta-methyl-n-valeric acid; alpha-keto-beta-methylvaleric acid; alpha-keto-beta-methyl-n-valeric acid; 3-methyl-2-oxovaleric acid; 3-Methyl-2-oxopentanoic acid; 3-methyl-2-oxopentanoic acid; 3-ethyl-3-methylpyruvic acid; 2-oxokolavenic acid; 2-Oxoisoleucine; 2-Oxo-3-methylvaleric acid; 2-Oxo-3-methylvalerate; 2-Oxo-3-methylpentanoic acid; 2-Oxo-3-methyl-n-valeric acid

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

> <FORMULA>
C6H10O3

> <MASS>
130.14180

> <MONOISOTOPIC_MASS>
130.06299

> <CHARGE>
0

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

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

> <INCHIKEY>
JVQYSWDUAOAHFM-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
1460-34-0

> <GMELIN_REGISTRY_NUMBER>
971983

> <REAXYS_REGISTRY_NUMBER>
1098987

> <CHEMIDPLUS>
1460-34-0

> <KEGG_COMPOUND_ACCESSION>
C03465

> <PUBMED_CITATION>
1638756; 17190852; 759179

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