Marvin  01220821452D          

  7  6  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  5  3  1  0  0  0  0
  2  4  1  0  0  0  0
  6  4  2  0  0  0  0
  4  7  1  0  0  0  0
M  CHG  1   7  -1
M  END
> <ID>
CHEBI:16763

> <NAME>
2-oxobutanoate

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

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11636; CHEBI:19741

> <SYNONYM>
alpha-oxobutyrate; alpha-ketobutyrate; alpha-ketobutyrate; 2-Oxobutyrate; 2-oxobutanoate; 2-ketobutyrate; 2-Ketobutanoate

> <IUPAC_NAME>
2-oxobutanoate

> <FORMULA>
C4H5O3

> <MASS>
101.08070

> <MONOISOTOPIC_MASS>
101.02442

> <CHARGE>
-1

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

> <INCHI>
InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/p-1

> <INCHIKEY>
TYEYBOSBBBHJIV-UHFFFAOYSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
3601760

> <GMELIN_REGISTRY_NUMBER>
899148

> <REAXYS_REGISTRY_NUMBER>
3601760

> <KEGG_COMPOUND_ACCESSION>
C00109

> <METACYC_ACCESSION>
2-OXOBUTANOATE

$$$$