Marvin  03230813162D          

 10  9  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
    0.0000    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
    2.1434   -0.4125    0.0000 O   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
   -2.1434   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
 10  3  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  2  0  0  0  0
M  END
> <ID>
CHEBI:17415

> <NAME>
2,5-dioxopentanoic acid

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11454; CHEBI:938; CHEBI:19385

> <SYNONYM>
2-Oxoglutarate semialdehyde; 2,5-Dioxopentanoate

> <IUPAC_NAME>
2,5-dioxopentanoic acid

> <FORMULA>
C5H6O4

> <MASS>
130.09874

> <MONOISOTOPIC_MASS>
130.02661

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)

> <INCHIKEY>
VHKNBDIQDAXGBL-UHFFFAOYSA-N

> <KEGG_COMPOUND_ACCESSION>
C00433

> <PDBECHEM_ACCESSION>
DO4

$$$$