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CHEBI:145695 - delphinidin 3-O-rutinoside-7-O-β-D-glucoside betaine

ChEBI IDCHEBI:145695
ChEBI Namedelphinidin 3-O-rutinoside-7-O-β-D-glucoside betaine
Stars
ASCII Namedelphinidin 3-O-rutinoside-7-O-beta-D-glucoside betaine
DefinitionA conjugate base of delphinidin 3-O-rutinoside-7-O-β-D-glucoside arising from selective deprotonation of the 5-hydroxy group; major species at pH 7.3.
Last Modified16 December 2019
SubmitterAdnan
DownloadsMolfile
FormulaC33H40O21
Net Charge0
Average Mass772.662
Monoisotopic Mass772.20621
SMILESC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C33H40O21/c1-9-20(38)24(42)27(45)31(49-9)48-8-19-23(41)26(44)29(47)33(54-19)52-17-6-12-13(35)4-11(50-32-28(46)25(43)22(40)18(7-34)53-32)5-16(12)51-30(17)10-2-14(36)21(39)15(37)3-10/h2-6,9,18-20,22-29,31-34,38,40-47H,7-8H2,1H3,(H3-,35,36,37,39)/t9-,18+,19+,20-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1
InChIKeyRNPFWTUNILZAAJ-GNQVHQKOSA-N
ChEBI Ontology
Outgoing Relation(s)
delphinidin 3-O-rutinoside-7-O-β-D-glucoside betaine (CHEBI:145695) is a oxonium betaine (CHEBI:51978)
delphinidin 3-O-rutinoside-7-O-β-D-glucoside betaine (CHEBI:145695) is conjugate base of delphinidin 3-O-rutinoside-7-O-β-D-glucoside (CHEBI:145693)
Incoming Relation(s)
delphinidin 3-O-rutinoside-7-O-β-D-glucoside (CHEBI:145693) is conjugate acid of delphinidin 3-O-rutinoside-7-O-β-D-glucoside betaine (CHEBI:145695)
IUPAC Name 
3-{[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy}-7-(β-D-glucopyranosyloxy)-2-(3,4,5-trihydroxyphenyl)chromenium-5-olate
Synonym  Source
3-{[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy}-7-(β-D-glucopyranosyloxy)-2-(3,4,5-trihydroxyphenyl)-1-benzopyran-1-ium-5-olateIUPAC
Manual XrefsDatabases
CPD-16558MetaCyc