Marvin  11160610542D          

  8  7  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
   -1.0717   -0.2063    0.0000 C   0  0  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  7  1  0  0  0  0
  7  5  1  0  0  0  0
  5  2  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
M  CHG  1   2  -1
M  END
> <ID>
CHEBI:28644

> <NAME>
2-oxopentanoate

> <DEFINITION>
A 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxopentanoic acid, obtained by deprotonation of the carboxy group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1257; CHEBI:19753

> <SYNONYM>
alpha-ketovalerate; 2-oxovalerate; 2-oxopentanoate; 2-Oxopentanoate

> <IUPAC_NAME>
2-oxopentanoate

> <FORMULA>
C5H7O3

> <MASS>
115.10728

> <MONOISOTOPIC_MASS>
115.04007

> <CHARGE>
-1

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

> <INCHI>
InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1

> <INCHIKEY>
KDVFRMMRZOCFLS-UHFFFAOYSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
3903935

> <GMELIN_REGISTRY_NUMBER>
533175

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