ChEBI
  Marvin  05290916192D          

  9  8  0  0  1  0            999 V2000
    7.7361   -3.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0184   -3.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3007   -3.4742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5829   -3.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -3.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7361   -2.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4529   -3.8699    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3007   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0184   -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  CHG  1   7  -1
M  END
> <ID>
CHEBI:35146

> <NAME>
(S)-3-methyl-2-oxovalerate

> <DEFINITION>
The conjugate base of (S)-3-methyl-2-oxopentanoic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:18755; CHEBI:10888; CHEBI:11049; CHEBI:18568

> <SYNONYM>
(S)-3-methyl-2-oxovalerate; (S)-3-methyl-2-oxopentanoate; (S)-3-methyl-2-oxopentanoate; (3S)-3-Methyl-2-oxopentanoate

> <IUPAC_NAME>
(3S)-3-methyl-2-oxopentanoate

> <FORMULA>
C6H9O3

> <MASS>
129.13390

> <MONOISOTOPIC_MASS>
129.05572

> <CHARGE>
-1

> <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)/p-1/t4-/m0/s1

> <INCHIKEY>
JVQYSWDUAOAHFM-BYPYZUCNSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
3904283

> <KEGG_COMPOUND_ACCESSION>
C00671

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