Marvin  06221210402D          

 18 19  0  0  0  0            999 V2000
    8.4891   -5.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0968   -5.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5292   -6.4483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3538   -6.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7461   -5.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3137   -4.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5711   -5.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2718   -5.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0766   -4.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7663   -7.1397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8072   -4.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9822   -4.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9851   -6.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8101   -6.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2211   -5.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5697   -4.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0461   -5.6960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2226   -7.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  2  0  0  0  0
  1  9  1  0  0  0  0
  4 10  1  0  0  0  0
 12  7  1  0  0  0  0
  7 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <ID>
CHEBI:65011

> <NAME>
nicotine blue

> <DEFINITION>
An extended quinone obtained by formal autoxidation of 2,3,6-trihydroxypyridine.

> <STAR>
3

> <SYNONYM>
Diazodiphenoquinone

> <IUPAC_NAME>
(5E)-5-(2,5-dihydroxy-6-oxopyridin-3(6H)-ylidene)-3,6-dihydroxypyridin-2(5H)-one; (3E)-5-hydroxy-3-(5-hydroxy-2,6-dioxo-1,6-dihydropyridin-3(2H)-ylidene)pyridine-2,6(1H,3H)-dione

> <FORMULA>
C10H6N2O6

> <MASS>
250.16440

> <MONOISOTOPIC_MASS>
250.02259

> <CHARGE>
0

> <SMILES>
OC1=C\C(\C(O)=NC1=O)=C1\C=C(O)C(=O)N=C\1O

> <INCHI>
InChI=1S/C10H6N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H,11,15,17)(H,12,16,18)/b4-3+

> <INCHIKEY>
JUTQRXXDIORLET-ONEGZZNKSA-N

> <CAS_REGISTRY_NUMBER>
2435-60-1

> <REAXYS_REGISTRY_NUMBER>
621303

> <CHEMIDPLUS>
2435-60-1

> <METACYC_ACCESSION>
CPD-14081

> <PUBMED_CITATION>
17293530; 4707595

$$$$