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  0  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  END
> <ID>
CHEBI:33033

> <NAME>
2-oxopentanoic acid

> <DEFINITION>
An oxopentanoic acid carrying an oxo group at position 2.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:19754; CHEBI:1262

> <SYNONYM>
alpha-ketovaleric acid; alpha-Ketovaleric acid; 2-oxovaleric acid; 2-Oxovalerate; 2-Oxopentanoic acid; 2-ketopentanoic acid

> <IUPAC_NAME>
2-oxopentanoic acid

> <FORMULA>
C5H8O3

> <MASS>
116.11522

> <MONOISOTOPIC_MASS>
116.04734

> <CHARGE>
0

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

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

> <INCHIKEY>
KDVFRMMRZOCFLS-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
635884

> <CAS_REGISTRY_NUMBER>
1821-02-9

> <REAXYS_REGISTRY_NUMBER>
635884

> <CHEMIDPLUS>
1821-02-9

> <KEGG_COMPOUND_ACCESSION>
C06255

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01060004

> <PUBMED_CITATION>
10872864; 11482739

$$$$