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CHEBI:64998 - nicotine blue(2−)

Default Structure
ChEBI IDCHEBI:64998
ChEBI Namenicotine blue(2−)
Stars
ASCII Namenicotine blue(2-)
DefinitionAn organic anion obtained by selective deprotonation of the hydroxy groups at positions 2 and 2' of nicotine blue; major species at pH 7.3 (according to Marvin v 6.2.0.).
Secondary ChEBI IDCHEBI:77849
Last Modified30 May 2017
SubmitterAnne Morgat, Kristian Axelsen
DownloadsMolfile
FormulaC10H4N2O6
Net Charge-2
Average Mass248.150
Monoisotopic Mass248.00803
SMILESO=C1N=C([O-])/C(=C2\C=C(O)C(=O)N=C2[O-])C=C1O
InChIInChI=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)/p-2/b4-3+
InChIKeyJUTQRXXDIORLET-ONEGZZNKSA-L
ChEBI Ontology
Outgoing Relation(s)
nicotine blue(2−) (CHEBI:64998) is a organic anion (CHEBI:25696)
nicotine blue(2−) (CHEBI:64998) is conjugate base of nicotine blue (CHEBI:65011)
Incoming Relation(s)
nicotine blue (CHEBI:65011) is conjugate acid of nicotine blue(2−) (CHEBI:64998)
IUPAC Name 
(5E)-6-hydroxy-5-(2-hydroxy-5-oxido-6-oxopyridin-3(6H)-ylidene)-2-oxo-2,5-dihydropyridin-3-olate
Synonym  Source
nicotine blueSUBMITTER
UniProt Name  Source
(E)-2,2',5,5'-tetrahydroxy-6H,6'H-(3,3'-bipyridinylidene)-6,6'-dioneUniProt
Manual XrefsDatabases
CPD-14081MetaCyc
Citations