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CHEBI:77857 - cyanidin 3-O-β-D-glucoside(1−)

Default Structure
ChEBI IDCHEBI:77857
ChEBI Namecyanidin 3-O-β-D-glucoside(1−)
Stars
ASCII Namecyanidin 3-O-beta-D-glucoside(1-)
DefinitionAn organic anion obtained by deprotonation of the 5 and 7 positions of cyanidin 3-O-β-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Last Modified28 February 2024
SubmitterAnne Morgat
DownloadsMolfile
FormulaC21H19O11
Net Charge-1
Average Mass447.372
Monoisotopic Mass447.09329
SMILES[O-]c1cc([O-])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/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)/p-1/t16-,17-,18+,19-,21-/m1/s1
InChIKeyRKWHWFONKJEUEF-GQUPQBGVSA-M
ChEBI Ontology
Outgoing Relation(s)
cyanidin 3-O-β-D-glucoside(1−) (CHEBI:77857) has functional parent cyanidin cation (CHEBI:27843)
cyanidin 3-O-β-D-glucoside(1−) (CHEBI:77857) is a organic anion (CHEBI:25696)
cyanidin 3-O-β-D-glucoside(1−) (CHEBI:77857) is conjugate base of cyanidin 3-O-β-D-glucoside betaine (CHEBI:61318)
Incoming Relation(s)
cyanidin 3-O-β-D-glucoside betaine (CHEBI:61318) is conjugate acid of cyanidin 3-O-β-D-glucoside(1−) (CHEBI:77857)
IUPAC Name 
2-(3,4-dihydroxyphenyl)-3-(β-D-glucopyranosyloxy)chromenium-5,7-diolate
UniProt Name  Source
cyanidin 3-O-β-D-glucosideUniProt