Marvin  03081313562D          

 12 11  0  0  0  0            999 V2000
   -3.4179    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5613    1.9446    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9889    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545    1.9445    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.1323    2.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  3 12  2  0  0  0  0
M  CHG  2   6  -1  11  -1
M  END
> <ID>
CHEBI:72701

> <NAME>
2-oxopimelate(2-)

> <DEFINITION>
An oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2-oxopimelic acid; major structure at pH 7.3.

> <STAR>
3

> <SYNONYM>
alpha-Ketopimelate; alpha-ketopimelate; alpha-ketoheptanedionate(2-); 2-oxoheptanedionate(2-); 2-oxoheptanedioate; 2-ketopimelate(2-); 2-ketoheptanedionate(2-)

> <IUPAC_NAME>
2-oxoheptanedionate

> <FORMULA>
C7H8O5

> <MASS>
172.13540

> <MONOISOTOPIC_MASS>
172.03827

> <CHARGE>
-2

> <SMILES>
[O-]C(=O)CCCCC(=O)C([O-])=O

> <INCHI>
InChI=1S/C7H10O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H2,(H,9,10)(H,11,12)/p-2

> <INCHIKEY>
HABHUTWTLGRDDU-UHFFFAOYSA-L

> <KEGG_COMPOUND_ACCESSION>
C16588

> <METACYC_ACCESSION>
CPD-291

$$$$