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

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name cyanidin 3-O-(2-O-β-D-glucuronosyl)-β-D-glucoside betaine ChEBI ID CHEBI:61317 ChEBI ASCII Name cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside betaine Definition An 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. Stars This entity has been manually annotated by the ChEBI Team. Submitter Kristian Axelsen Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C27H28O17 Net Charge 0 Average Mass 624.50100 Monoisotopic Mass 624.13265 InChI InChI=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 InChIKey QLKOQFLYESIQLL-ZJNQYPEASA-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]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O ChEBI Ontology Outgoing 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 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) Citation Type Source 18829982 PubMed citation SUBMITTER Last Modified 24 June 2014