Marvin  05270911422D          

  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  1  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  1  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:28379

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

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

> <STAR>
3

> <SECONDARY_ID>
CHEBI:18656; CHEBI:316

> <SYNONYM>
alpha-oxo-beta-methylvaleric acid; alpha-oxo-beta-methyl-n-valeric acid; (R)-OMV; (R)-2-Oxo-3-methylpentanoic acid; (R)-2-Oxo-3-methylpentanoate; (R)-2-Oxo-3-methylpentanoate; (3R)-3-Methyl-2-oxopentanoic acid; (3R)-2-oxoisoleucine; (3R)-2-oxo-3-methyl-n-valeric acid

> <IUPAC_NAME>
(3R)-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-/m1/s1

> <INCHIKEY>
JVQYSWDUAOAHFM-SCSAIBSYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1722135

> <KEGG_COMPOUND_ACCESSION>
C06008

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01020280

> <PUBMED_CITATION>
1638756

$$$$