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CHEBI:61317 - cyanidin 3-O-(2-O-β-D-glucuronosyl)-β-D-glucoside betaine

ChEBI IDCHEBI:61317
ChEBI Namecyanidin 3-O-(2-O-β-D-glucuronosyl)-β-D-glucoside betaine
Stars
ASCII Namecyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside betaine
DefinitionAn oxonium betaine that is the conjugate base of cyanidin 3-O-(2-O-β-D-glucuronosyl)-β-D-glucoside, arising from deprotonation of the carboxy group; major species at pH 7.3.
Last Modified24 June 2014
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC27H28O17
Net Charge0
Average Mass624.504
Monoisotopic Mass624.13265
SMILESO=C([O-])[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,33-37H,7H2,(H4-,29,30,31,32,38,39)/t16-,17-,18+,19+,20+,21-,23+,24-,26+,27-/m1/s1
InChIKeyQLKOQFLYESIQLL-ZJNQYPEASA-N
ChEBI Ontology
Outgoing Relation(s)
cyanidin 3-O-(2-O-β-D-glucuronosyl)-β-D-glucoside betaine (CHEBI:61317) has functional parent cyanidin cation (CHEBI:27843)
cyanidin 3-O-(2-O-β-D-glucuronosyl)-β-D-glucoside betaine (CHEBI:61317) is a oxonium betaine (CHEBI:51978)
cyanidin 3-O-(2-O-β-D-glucuronosyl)-β-D-glucoside betaine (CHEBI:61317) is conjugate acid of cyanidin 3-O-(2-O-β-D-glucuronosyl)-β-D-glucoside(2−) (CHEBI:77824)
cyanidin 3-O-(2-O-β-D-glucuronosyl)-β-D-glucoside betaine (CHEBI:61317) is conjugate base of cyanidin 3-O-(2-O-β-D-glucuronosyl)-β-D-glucoside (CHEBI:61505)
Incoming Relation(s)
cyanidin 3-O-(2-O-β-D-glucuronosyl)-β-D-glucoside (CHEBI:61505) is conjugate acid of cyanidin 3-O-(2-O-β-D-glucuronosyl)-β-D-glucoside betaine (CHEBI:61317)
cyanidin 3-O-(2-O-β-D-glucuronosyl)-β-D-glucoside(2−) (CHEBI:77824) is conjugate base of cyanidin 3-O-(2-O-β-D-glucuronosyl)-β-D-glucoside betaine (CHEBI:61317)
Citations