Marvin  07021317322D          

 14 15  0  0  0  0            999 V2000
    7.8420   -1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1276   -2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5565   -2.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5565   -2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2710   -3.3796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8420   -3.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2710   -1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9854   -2.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1276   -2.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9854   -2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2709   -0.9046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7000   -3.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4144   -2.9670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7000   -4.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  4  1  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7 11  1  0  0  0  0
  5  8  2  0  0  0  0
  8 12  1  0  0  0  0
  9  2  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 10  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <ID>
CHEBI:18344

> <NAME>
kynurenic acid

> <DEFINITION>
A quinolinemonocarboxylic acid that is quinoline-2-carboxylic acid substituted by a hydroxy group at C-4.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:20378; CHEBI:1841; CHEBI:14495

> <SYNONYM>
Kynurensaeure; Kynurenic acid; Kynurenate; 4-hydroxyquinaldinic acid; 4-hydroxyquinaldic acid; 4-hydroxy-2-quinolinecarboxylic acid; 4-Hydroxy-2-quinolinecarboxylic acid; 4-Hydroxy-2-chinolincarbonsaeure

> <IUPAC_NAME>
4-hydroxyquinoline-2-carboxylic acid

> <FORMULA>
C10H7NO3

> <MASS>
189.16750

> <MONOISOTOPIC_MASS>
189.04259

> <CHARGE>
0

> <SMILES>
OC(=O)c1cc(O)c2ccccc2n1

> <INCHI>
InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)

> <INCHIKEY>
HCZHHEIFKROPDY-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
147451

> <CAS_REGISTRY_NUMBER>
492-27-3

> <REAXYS_REGISTRY_NUMBER>
147451

> <CHEMIDPLUS>
492-27-3

> <KEGG_COMPOUND_ACCESSION>
C01717

> <KNAPSACK_ACCESSION>
C00026494

> <LINCS_ACCESSION>
LSM-24962

> <METACYC_ACCESSION>
KYNURENATE

> <PDBECHEM_ACCESSION>
KYA

> <WIKIPEDIA_ACCESSION>
Kynurenic_acid

> <PUBMED_CITATION>
10088651; 10867830; 10881031; 11051465; 11129102; 11191832; 11244357; 11334243; 11452979; 11521749; 11982504; 12503245; 12757473; 12926536; 14724046; 14770276; 15206728; 15364012; 15517427; 15605380; 15961072; 16088227; 16220290; 16388784; 16416446; 16457470; 16603336; 16644124; 16845213; 16888405; 16920787; 17023091; 17364732; 17573079; 17959203; 18231708; 18235993; 18346850; 18462830; 18836681; 18950711; 19187269; 19523966; 19616570; 19815960; 19816853; 22065206; 22108572; 22224417; 22732505; 22770225; 22814028; 22915278; 23030614; 7882580; 8579218; 8637415; 9078543

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