Marvin  01220821462D          

  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  0  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  END
> <ID>
CHEBI:30831

> <NAME>
2-oxobutanoic acid

> <DEFINITION>
A 2-oxo monocarboxylic acid that is the 2-oxo derivative of butanoic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:39748; CHEBI:19743; CHEBI:1250

> <SYNONYM>
alpha-oxo-n-butyric acid; alpha-ketobutyric acid; alpha-Ketobutyric acid; alpha-Ketobutyrate; 3-methyl pyruvic acid; 2-Oxobutyric acid; 2-Oxobutanoic acid; 2-KETOBUTYRIC ACID; 2-Ketobutyric acid; 2-Ketobutanoic acid

> <IUPAC_NAME>
2-oxobutanoic acid

> <FORMULA>
C4H6O3

> <MASS>
102.08860

> <MONOISOTOPIC_MASS>
102.03169

> <CHARGE>
0

> <SMILES>
CCC(=O)C(O)=O

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

> <INCHIKEY>
TYEYBOSBBBHJIV-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1700514

> <CAS_REGISTRY_NUMBER>
600-18-0

> <GMELIN_REGISTRY_NUMBER>
601216

> <REAXYS_REGISTRY_NUMBER>
1700514

> <CHEMIDPLUS>
600-18-0

> <DRUGBANK_ACCESSION>
DB04553

> <KEGG_COMPOUND_ACCESSION>
C00109

> <KNAPSACK_ACCESSION>
C00019675

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01060002

> <METACYC_ACCESSION>
2-OXOBUTANOATE

> <NIST_CHEMISTRY_WEBBOOK>
600-18-0

> <PDBECHEM_ACCESSION>
2KT

> <WIKIPEDIA_ACCESSION>
Alpha-Ketobutyric_acid

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