11 10  0  0  0  0  0  0  0  0999 V2000
   25.5270  -20.1482    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   25.5270  -18.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3182  -20.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7301  -20.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3124  -18.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1093  -20.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7301  -22.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9389  -20.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1036  -18.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9065  -20.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7622  -18.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  4  7  1  0     0  0
  4  8  2  0     0  0
  5  9  1  0     0  0
  6 10  1  0     0  0
  2 11  2  0     0  0
M  END
> <ID>
CHEBI:80638

> <NAME>
3-Oxovalproic acid

> <STAR>
2

> <SYNONYM>
3-Keto-VPA; 2-n-Propyl-3-oxopentanoic acid

> <FORMULA>
C8H14O3

> <MASS>
158.19500

> <MONOISOTOPIC_MASS>
158.09429

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C8H14O3/c1-3-5-6(8(10)11)7(9)4-2/h6H,3-5H2,1-2H3,(H,10,11)

> <INCHIKEY>
PPYHXKUZTSZTQU-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
60113-81-7

> <KEGG_COMPOUND_ACCESSION>
C16652

$$$$