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CHEBI:61318 - cyanidin 3-O-β-D-glucoside betaine

ChEBI IDCHEBI:61318
ChEBI Namecyanidin 3-O-β-D-glucoside betaine
Stars
ASCII Namecyanidin 3-O-beta-D-glucoside betaine
DefinitionAn oxonium betaine that is the conjugate base of cyanidin 3-O-β-D-glucoside, arising from selective deprotonation of the 5-hydroxy group on the chromene ring; major species at pH 7.3.
Last Modified14 December 2018
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC21H20O11
Net Charge0
Average Mass448.380
Monoisotopic Mass448.10056
SMILES[O-]c1cc(O)cc2[o+]c(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12
InChIInChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/t16-,17-,18+,19-,21-/m1/s1
InChIKeyRKWHWFONKJEUEF-GQUPQBGVSA-N
ChEBI Ontology
Outgoing Relation(s)
cyanidin 3-O-β-D-glucoside betaine (CHEBI:61318) is a oxonium betaine (CHEBI:51978)
cyanidin 3-O-β-D-glucoside betaine (CHEBI:61318) is a β-D-glucoside (CHEBI:22798)
cyanidin 3-O-β-D-glucoside betaine (CHEBI:61318) is conjugate acid of cyanidin 3-O-β-D-glucoside(1−) (CHEBI:77857)
cyanidin 3-O-β-D-glucoside betaine (CHEBI:61318) is conjugate base of cyanidin 3-O-β-D-glucoside (CHEBI:28426)
Incoming Relation(s)
cyanidin 3-O-β-D-glucoside (CHEBI:28426) is conjugate acid of cyanidin 3-O-β-D-glucoside betaine (CHEBI:61318)
cyanidin 3-O-β-D-glucoside(1−) (CHEBI:77857) is conjugate base of cyanidin 3-O-β-D-glucoside betaine (CHEBI:61318)
IUPAC Name 
2-(3,4-dihydroxyphenyl)-3-(β-D-glucopyranosyloxy)-7-hydroxychromenium-5-olate