Marvin  08100711252D          

  8  7  0  0  0  0            999 V2000
    1.4289    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  6  1  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  8  3  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <ID>
CHEBI:27401

> <NAME>
3-oxopentanoic acid

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1648

> <SYNONYM>
3-oxovaleric acid; 3-Oxopentanoic acid; 3-Oxopentanoate

> <IUPAC_NAME>
3-oxopentanoic acid

> <FORMULA>
C5H8O3

> <MASS>
116.11522

> <MONOISOTOPIC_MASS>
116.04734

> <CHARGE>
0

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

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

> <INCHIKEY>
FHSUFDYFOHSYHI-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1748703

> <KEGG_COMPOUND_ACCESSION>
C02233

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01060005

$$$$