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CHEBI:61331 - Reactive Blue 5(3−)

ChEBI IDCHEBI:61331
ChEBI NameReactive Blue 5(3−)
Stars
ASCII NameReactive Blue 5(3-)
DefinitionThe organosulfonate oxoanion that is the trianion of Reactive Blue 5, formed by loss of a proton from each of the sulfo groups; major species at pH 7.3.
Last Modified23 March 2012
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC29H17ClN7O11S3
Net Charge-3
Average Mass771.147
Monoisotopic Mass769.98532
SMILESNc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])c(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)[O-])c4)n3)c2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/p-3
InChIKeyNSDSIQGBHACTLY-UHFFFAOYSA-K
ChEBI Ontology
Outgoing Relation(s)
Reactive Blue 5(3−) (CHEBI:61331) is a organosulfonate oxoanion (CHEBI:33554)
Reactive Blue 5(3−) (CHEBI:61331) is conjugate base of Reactive Blue 5 (CHEBI:61311)
Incoming Relation(s)
Reactive Blue 5 (CHEBI:61311) is conjugate acid of Reactive Blue 5(3−) (CHEBI:61331)
IUPAC Name 
1-amino-4-{[3-({4-chloro-6-[(3-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfonatophenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate
UniProt Name  Source
Reactive Blue 5 quinoneUniProt