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CHEBI:57830 - cyanidin 3-O-rutinoside 5-O-β-D-glucoside betaine

ChEBI IDCHEBI:57830
ChEBI Namecyanidin 3-O-rutinoside 5-O-β-D-glucoside betaine
Stars
ASCII Namecyanidin 3-O-rutinoside 5-O-beta-D-glucoside betaine
DefinitionConjugate base of cyanidin 3-O-rutinoside 5-O-β-D-glucoside arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3.
Last Modified24 April 2014
DownloadsMolfile
FormulaC33H40O20
Net Charge0
Average Mass756.663
Monoisotopic Mass756.21129
SMILESC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C33H40O20/c1-10-21(38)24(41)27(44)31(48-10)47-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-16(49-30(18)11-2-3-14(36)15(37)4-11)5-12(35)6-17(13)50-32-28(45)25(42)22(39)19(8-34)52-32/h2-7,10,19-29,31-34,38-46H,8-9H2,1H3,(H2-,35,36,37)/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1
InChIKeyDFJZNAHUOVEDQB-HWKLKBEVSA-N
ChEBI Ontology
Outgoing Relation(s)
cyanidin 3-O-rutinoside 5-O-β-D-glucoside betaine (CHEBI:57830) is a oxonium betaine (CHEBI:51978)
cyanidin 3-O-rutinoside 5-O-β-D-glucoside betaine (CHEBI:57830) is conjugate base of cyanidin 3-O-rutinoside 5-O-β-D-glucoside (CHEBI:16596)
Incoming Relation(s)
cyanidin 3-O-rutinoside 5-O-β-D-glucoside (CHEBI:16596) is conjugate acid of cyanidin 3-O-rutinoside 5-O-β-D-glucoside betaine (CHEBI:57830)
IUPAC Name 
3-{[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy}-5-[(2,4-dideoxy-2,4-dimethyl-β-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)chromenium-7-olate
UniProt Name  Source
cyanidin 3-O-rutinoside 5-O-β-D-glucosideUniProt
Manual XrefsDatabases
CPD-15002MetaCyc