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

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ChEBI Name cyanidin 3-O-β-D-glucoside betaine
ChEBI ID CHEBI:61318
ChEBI ASCII Name cyanidin 3-O-beta-D-glucoside betaine
Definition An 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information
Download Molfile XML SDF
Formula C21H20O11
Net Charge 0
Average Mass 448.37690
Monoisotopic Mass 448.10056
InChI InChI=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
InChIKey RKWHWFONKJEUEF-GQUPQBGVSA-N
SMILES OC[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
ChEBI Ontology
Outgoing 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 a oxonium betaine (CHEBI:51978)
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 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
Last Modified
14 December 2018