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CHEBI:28426 - cyanidin 3-O-β-D-glucoside

ChEBI IDCHEBI:28426
ChEBI Namecyanidin 3-O-β-D-glucoside
Stars
ASCII Namecyanidin 3-O-beta-D-glucoside
DefinitionAn anthocyanin cation that is a cyanidin cation linked to a β-D-glucosyl moiety at position 3.
Secondary ChEBI IDsCHEBI:3974, CHEBI:23429
Last Modified23 October 2015
DownloadsMolfile
FormulaC21H21O11
Net Charge+1
Average Mass449.388
Monoisotopic Mass449.10784
SMILESOC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
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-O
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
cyanidin 3-O-β-D-glucoside (CHEBI:28426) has functional parent cyanidin cation (CHEBI:27843)
cyanidin 3-O-β-D-glucoside (CHEBI:28426) has role metabolite (CHEBI:25212)
cyanidin 3-O-β-D-glucoside (CHEBI:28426) is a anthocyanin cation (CHEBI:35218)
cyanidin 3-O-β-D-glucoside (CHEBI:28426) is a monosaccharide derivative (CHEBI:63367)
cyanidin 3-O-β-D-glucoside (CHEBI:28426) is a β-D-glucoside (CHEBI:22798)
cyanidin 3-O-β-D-glucoside (CHEBI:28426) is conjugate acid of cyanidin 3-O-β-D-glucoside betaine (CHEBI:61318)
Incoming Relation(s)
cyanidin 3-O-β-D-glucoside betaine (CHEBI:61318) is conjugate base of cyanidin 3-O-β-D-glucoside (CHEBI:28426)
IUPAC Name 
2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl β-D-glucopyranoside
Synonyms  Source
Cyanidin 3-O-beta-D-glucosideKEGG COMPOUND
Cyanidin 3-O-glucosideKEGG COMPOUND
Cyanidin 3-O-glucosideKEGG COMPOUND
Manual XrefsDatabases
C00002374KNApSAcK
C08604KEGG COMPOUND
HMDB0030684HMDB
LMPK12010110LIPID MAPS
Registry NumbersSources
Reaxys:1695615Reaxys
CAS:7084-24-4KEGG COMPOUND