Marvin  06111314392D          

 16 17  0  0  0  0            999 V2000
    5.8859   -6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8858   -5.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1712   -6.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6006   -6.9487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6006   -5.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1712   -5.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569   -6.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707   -7.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154   -6.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153   -5.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052   -4.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570   -5.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572   -8.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0297   -6.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7459   -6.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0344   -7.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  7 12  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <ID>
CHEBI:2323

> <NAME>
4-hydroxy-8-methoxyquinaldic acid

> <DEFINITION>
A quinolinemonocarboxylic acid that is kynurenic acid which is substituted by a methoxy group at position 8.

> <STAR>
3

> <SYNONYM>
Xanthurenic acid 8-methyl ether; 8-Methoxykynurenate; 8-Methoxy-4-hydroxyquinoline-2-carboxylic acid

> <IUPAC_NAME>
4-hydroxy-8-methoxyquinoline-2-carboxylic acid

> <FORMULA>
C11H9NO4

> <MASS>
219.19350

> <MONOISOTOPIC_MASS>
219.05316

> <CHARGE>
0

> <SMILES>
COc1cccc2c(O)cc(nc12)C(O)=O

> <INCHI>
InChI=1S/C11H9NO4/c1-16-9-4-2-3-6-8(13)5-7(11(14)15)12-10(6)9/h2-5H,1H3,(H,12,13)(H,14,15)

> <INCHIKEY>
BXZSKDOPGDPDEG-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
2929-14-8

> <REAXYS_REGISTRY_NUMBER>
202789

> <CHEMIDPLUS>
2929-14-8

> <KEGG_COMPOUND_ACCESSION>
C05830

> <PUBMED_CITATION>
4886323; 5752908; 6435892

$$$$