Mrv0541 06261408532D          

 12 12  0  0  0  0            999 V2000
   10.5373   -5.6757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2519   -5.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2519   -4.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5373   -4.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8229   -4.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8229   -5.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9663   -5.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6807   -5.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9663   -4.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6807   -4.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9663   -6.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9663   -3.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
 11  7  2  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 12  9  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <ID>
CHEBI:16675

> <NAME>
quinolinic acid

> <DEFINITION>
A pyridinedicarboxylic acid that is pyridine substituted by carboxy groups at positions 2 and 3. It is a metabolite of tryptophan.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:26418; CHEBI:44529; CHEBI:8663

> <SYNONYM>
QUINOLINIC ACID; Quinolinic acid; Pyridine-2,3-dicarboxylate; 2,3-Pyridinedicarboxylic acid

> <IUPAC_NAME>
pyridine-2,3-dicarboxylic acid

> <FORMULA>
C7H5NO4

> <MASS>
167.11890

> <MONOISOTOPIC_MASS>
167.02186

> <CHARGE>
0

> <SMILES>
OC(=O)c1cccnc1C(O)=O

> <INCHI>
InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)

> <INCHIKEY>
GJAWHXHKYYXBSV-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
137110

> <CAS_REGISTRY_NUMBER>
89-00-9

> <GMELIN_REGISTRY_NUMBER>
201344

> <REAXYS_REGISTRY_NUMBER>
137110

> <CHEMIDPLUS>
89-00-9

> <DRUGBANK_ACCESSION>
DB01796

> <KEGG_COMPOUND_ACCESSION>
C03722

> <KNAPSACK_ACCESSION>
C00007381

> <PDBECHEM_ACCESSION>
NTM

> <WIKIPEDIA_ACCESSION>
Quinolinic_acid

> <PUBMED_CITATION>
11226705; 11462760; 16008534; 8724297

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