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CHEBI:16596 - cyanidin 3-O-rutinoside 5-O-β-D-glucoside

ChEBI IDCHEBI:16596
ChEBI Namecyanidin 3-O-rutinoside 5-O-β-D-glucoside
Stars
ASCII Namecyanidin 3-O-rutinoside 5-O-beta-D-glucoside
DefinitionAn anthocyanin cation that is cyanidin in which the hydroxyl hydrogens at positions 3 and 5 are replaced by rutinosyl and glucosyl residues respectively.
Secondary ChEBI IDsCHEBI:3977, CHEBI:14040, CHEBI:23432, CHEBI:31443
Last Modified3 August 2014
DownloadsMolfile
FormulaC33H41O20
Net Charge+1
Average Mass757.671
Monoisotopic Mass757.21857
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)/p+1/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1
InChIKeyDFJZNAHUOVEDQB-HWKLKBEVSA-O
ChEBI Ontology
Outgoing Relation(s)
cyanidin 3-O-rutinoside 5-O-β-D-glucoside (CHEBI:16596) has functional parent cyanidin cation (CHEBI:27843)
cyanidin 3-O-rutinoside 5-O-β-D-glucoside (CHEBI:16596) is a 5-hydroxyanthocyanin O-β-D-glucoside (CHEBI:140278)
cyanidin 3-O-rutinoside 5-O-β-D-glucoside (CHEBI:16596) is a anthocyanin cation (CHEBI:35218)
cyanidin 3-O-rutinoside 5-O-β-D-glucoside (CHEBI:16596) is a disaccharide derivative (CHEBI:63353)
cyanidin 3-O-rutinoside 5-O-β-D-glucoside (CHEBI:16596) is a rutinoside (CHEBI:26587)
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)
Incoming Relation(s)
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)
IUPAC Name 
3-[6-deoxy-α-L-mannopyranosyl-(1→6)-β-D-glucopyranosyloxy]-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-5-yl β-D-glucopyranoside
Synonyms  Source
Cyanidin 3-O-rutinoside 5-O-beta-D-glucosideKEGG COMPOUND
3-[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyloxy]-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-5-yl β-D-glucopyranosideIUPAC
Manual XrefsDatabases
C12646KEGG COMPOUND
CPD-15002MetaCyc
Registry NumbersSources
CAS:135558-26-8KEGG COMPOUND
CAS:62024-14-0KEGG COMPOUND