Marvin  09010811442D          

 16 17  0  0  0  0            999 V2000
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  5  2  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6 11  1  0  0  0  0
  7  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7 12  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 14  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <ID>
CHEBI:17109

> <NAME>
7,8-dihydro-7,8-dihydroxykynurenic acid

> <DEFINITION>
The 7,8-dihydro-7,8-dihydroxy derivative of kynurenic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:20766; CHEBI:12243; CHEBI:2249

> <SYNONYM>
7,8-Dihydro-7,8-dihydroxykynurenate

> <IUPAC_NAME>
4,7,8-trihydroxy-7,8-dihydroquinoline-2-carboxylic acid

> <FORMULA>
C10H9NO5

> <MASS>
223.18220

> <MONOISOTOPIC_MASS>
223.04807

> <CHARGE>
0

> <SMILES>
OC1C=Cc2c(O)cc(nc2C1O)C(O)=O

> <INCHI>
InChI=1S/C10H9NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,6,9,12,14H,(H,11,13)(H,15,16)

> <INCHIKEY>
LLAWHKBFIBTIBH-UHFFFAOYSA-N

> <KEGG_COMPOUND_ACCESSION>
C01249

$$$$