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CHEBI:77838 - delphinidin 3-O-β-D-glucoside-5-O-β-D-glucoside betaine

ChEBI IDCHEBI:77838
ChEBI Namedelphinidin 3-O-β-D-glucoside-5-O-β-D-glucoside betaine
Stars
ASCII Namedelphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside betaine
DefinitionAn oxonium betaine obtained by deprotonation of the 7-hydroxy group of delphinidin 3-O-β-D-glucoside-5-O-β-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Last Modified21 June 2014
SubmitterAnne Morgat
DownloadsMolfile
FormulaC27H30O17
Net Charge0
Average Mass626.520
Monoisotopic Mass626.14830
SMILES[O-]c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3cc(O)c(O)c(O)c3)[o+]c2c1
InChIInChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
InChIKeyXCTGXGVGJYACEI-LCENJUANSA-N
ChEBI Ontology
Outgoing Relation(s)
delphinidin 3-O-β-D-glucoside-5-O-β-D-glucoside betaine (CHEBI:77838) is a oxonium betaine (CHEBI:51978)
delphinidin 3-O-β-D-glucoside-5-O-β-D-glucoside betaine (CHEBI:77838) is conjugate base of delphinidin 3-O-β-D-glucoside-5-O-β-D-glucoside (CHEBI:55455)
Incoming Relation(s)
delphinidin 3-O-β-D-glucoside-5-O-β-D-glucoside (CHEBI:55455) is conjugate acid of delphinidin 3-O-β-D-glucoside-5-O-β-D-glucoside betaine (CHEBI:77838)
IUPAC Name 
3,5-bis(β-D-glucopyranosyloxy)-2-(3,4,5-trihydroxyphenyl)chromenium-7-olate
UniProt Name  Source
delphinidin 3,5-bis-O-β-D-glucosideUniProt