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CHEBI:71511 - cyanin betaine

ChEBI IDCHEBI:71511
ChEBI Namecyanin betaine
Stars
DefinitionAn oxonium betaine that is the conjugate base of cyanin, arising from regioselective deprotonation of the 7-hydroxy group. Major structure at pH 7.3
Last Modified14 January 2013
SubmitterKAX
DownloadsMolfile
FormulaC27H30O16
Net Charge0
Average Mass610.521
Monoisotopic Mass610.15338
SMILES[O-]c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)[o+]c2c1
InChIInChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
InChIKeyRDFLLVCQYHQOBU-ZOTFFYTFSA-N
ChEBI Ontology
Outgoing Relation(s)
cyanin betaine (CHEBI:71511) has functional parent cyanidin cation (CHEBI:27843)
cyanin betaine (CHEBI:71511) is a oxonium betaine (CHEBI:51978)
cyanin betaine (CHEBI:71511) is conjugate base of cyanin (CHEBI:3978)
Incoming Relation(s)
cyanin (CHEBI:3978) is conjugate acid of cyanin betaine (CHEBI:71511)
IUPAC Name 
2-(3,4-dihydroxyphenyl)-3,5-bis(β-D-glucopyranosyloxy)chromenium-7-olate
Synonym  Source
cyanidin 3,5-di-O-β-D-glucoside betaineChEBI
UniProt Name  Source
cyanidin 3,5-di-O-β-D-glucosideUniProt
Manual XrefsDatabases
CPD-7138MetaCyc
Citations