CHEBI:77844 - delphinidin 3,3',5-tri-O-β-D-glucoside betaine

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name delphinidin 3,3',5-tri-O-β-D-glucoside betaine
ChEBI ID CHEBI:77844
ChEBI ASCII Name delphinidin 3,3',5-tri-O-beta-D-glucoside betaine
Definition An oxonium betaine obtained by deprotonation of the 7-hydroxy group of delphinidin 3,3',5-tri-O-β-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Anne Morgat
Supplier Information
Download Molfile XML SDF
Formula C33H40O22
Net Charge 0
Average Mass 788.65750
Monoisotopic Mass 788.20112
InChI InChI=1S/C33H40O22/c34-6-17-21(40)24(43)27(46)31(53-17)50-14-4-10(37)3-13-11(14)5-16(52-33-29(48)26(45)23(42)19(8-36)55-33)30(49-13)9-1-12(38)20(39)15(2-9)51-32-28(47)25(44)22(41)18(7-35)54-32/h1-5,17-19,21-29,31-36,40-48H,6-8H2,(H2-,37,38,39)/t17-,18-,19-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1
InChIKey YDAVXGXZAIUFTB-KCRRSQHJSA-N
SMILES OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc([O-])cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
ChEBI Ontology
Outgoing delphinidin 3,3',5-tri-O-β-D-glucoside betaine (CHEBI:77844) is a oxonium betaine (CHEBI:51978)
delphinidin 3,3',5-tri-O-β-D-glucoside betaine (CHEBI:77844) is conjugate base of delphinidin 3,3',5-tri-O-glucoside (CHEBI:55456)
Incoming delphinidin 3,3',5-tri-O-glucoside (CHEBI:55456) is conjugate acid of delphinidin 3,3',5-tri-O-β-D-glucoside betaine (CHEBI:77844)
IUPAC Name
3,5-bis(β-D-glucopyranosyloxy)-2-[3-(β-D-glucopyranosyloxy)-4,5-dihydroxyphenyl]chromenium-7-olate
Synonym Source
delphinidin 3,3',5-tri-O-β-D-glucoside UniProt
Last Modified
19 June 2014