Marvin  02040818272D          

  9  8  0  0  0  0            999 V2000
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  6  4  1  0  0  0  0
  4  2  1  0  0  0  0
  8  1  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <ID>
CHEBI:17865

> <NAME>
4-methyl-2-oxopentanoate

> <DEFINITION>
A 2-oxo monocarboxylic acid anion that is the conjugate base of 4-methyl-2-oxopentanoic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:20438; CHEBI:12020

> <SYNONYM>
alpha-ketoisocaproate; 4-methyl-2-oxopentanoate; 2-Oxoisocaproate

> <IUPAC_NAME>
4-methyl-2-oxopentanoate

> <FORMULA>
C6H9O3

> <MASS>
129.13386

> <MONOISOTOPIC_MASS>
129.05572

> <CHARGE>
-1

> <SMILES>
CC(C)CC(=O)C([O-])=O

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

> <INCHIKEY>
BKAJNAXTPSGJCU-UHFFFAOYSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
3904096

> <REAXYS_REGISTRY_NUMBER>
3904096

> <KEGG_COMPOUND_ACCESSION>
C00233

$$$$