ChEBI
  Marvin  05290916062D          

  9  8  0  0  1  0            999 V2000
    7.7385   -3.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0208   -3.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -3.4742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5853   -3.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556   -3.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7385   -2.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4443   -3.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0208   -4.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  1  0  0  0  0
  9  2  2  0  0  0  0
  4  3  1  0  0  0  0
  3  8  1  6  0  0  0
  5  4  1  0  0  0  0
M  END
> <ID>
CHEBI:15614

> <NAME>
(S)-3-methyl-2-oxovaleric acid

> <DEFINITION>
The (S)-enantiomer of 3-methyl-2-oxovaleric acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:401; CHEBI:18567; CHEBI:213

> <SYNONYM>
(S)-OMV; (S)-3-methyl-2-oxovaleric acid; (S)-3-Methyl-2-oxopentanoic acid; (S)-3-Methyl-2-oxopentanoate; (S)-2-oxo-3-methylpentanoic acid; (3S)-3-methyl-2-oxopentanoic acid; (3S)-3-Methyl-2-oxopentanoic acid; (3S)-2-oxo-3-methyl-n-valeric acid

> <IUPAC_NAME>
(3S)-3-methyl-2-oxopentanoic acid

> <FORMULA>
C6H10O3

> <MASS>
130.14180

> <MONOISOTOPIC_MASS>
130.06299

> <CHARGE>
0

> <SMILES>
CC[C@H](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)/t4-/m0/s1

> <INCHIKEY>
JVQYSWDUAOAHFM-BYPYZUCNSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1722136

> <KEGG_COMPOUND_ACCESSION>
C00671

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01020275

> <PUBMED_CITATION>
1638756

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