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CHEBI:71515 - cyanidin 3-O-β-D-galactoside betaine

ChEBI IDCHEBI:71515
ChEBI Namecyanidin 3-O-β-D-galactoside betaine
Stars
ASCII Namecyanidin 3-O-beta-D-galactoside betaine
DefinitionAn oxonium betaine that is the conjugate base of cyanidin 3-O-β-D-galactoside, arising from regioselective deprotonation of the 5-hydroxy group. Major structure at pH 7.3
Last Modified9 June 2014
SubmitterKAX
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-WVXKDWSHSA-N
ChEBI Ontology
Outgoing Relation(s)
cyanidin 3-O-β-D-galactoside betaine (CHEBI:71515) has functional parent cyanidin cation (CHEBI:27843)
cyanidin 3-O-β-D-galactoside betaine (CHEBI:71515) is a oxonium betaine (CHEBI:51978)
cyanidin 3-O-β-D-galactoside betaine (CHEBI:71515) is conjugate acid of cyanidin 3-O-β-D-galactoside(1−) (CHEBI:77935)
cyanidin 3-O-β-D-galactoside betaine (CHEBI:71515) is conjugate base of cyanidin 3-O-β-D-galactoside (CHEBI:27475)
Incoming Relation(s)
cyanidin 3-O-β-D-galactoside (CHEBI:27475) is conjugate acid of cyanidin 3-O-β-D-galactoside betaine (CHEBI:71515)
cyanidin 3-O-β-D-galactoside(1−) (CHEBI:77935) is conjugate base of cyanidin 3-O-β-D-galactoside betaine (CHEBI:71515)
IUPAC Name 
2-(3,4-dihydroxyphenyl)-3-(β-D-galactopyranosyloxy)-7-hydroxychromenium-5-olate
Manual XrefsDatabases
CPD-14998MetaCyc
Citations