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CHEBI:77931 - cyanidin 3-O-{6-O-[6-O-(4-coumaroyl)-β-D-glucosyl]-2-O-β-D-xylosyl-β-D-galactoside}(1−)

ChEBI IDCHEBI:77931
ChEBI Namecyanidin 3-O-{6-O-[6-O-(4-coumaroyl)-β-D-glucosyl]-2-O-β-D-xylosyl-β-D-galactoside}(1−)
Stars
ASCII Namecyanidin 3-O-{6-O-[6-O-(4-coumaroyl)-beta-D-glucosyl]-2-O-beta-D-xylosyl-beta-D-galactoside}(1-)
DefinitionA phenolate anion obtained by deprotonation of the 5- and 7-hydroxy groups of cyanidin 3-O-[6-O-(6-O-4-hydroxycinnamoyl-β-D-glucosyl)-2-O-β-D-xylosyl-β-D-galactoside]. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Last Modified10 June 2014
SubmitterKAX
DownloadsMolfile
FormulaC41H43O22
Net Charge-1
Average Mass887.773
Monoisotopic Mass887.22515
SMILESO=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C41H44O22/c42-18-5-1-16(2-6-18)3-8-29(48)56-14-27-31(50)33(52)36(55)39(61-27)58-15-28-32(51)34(53)38(63-40-35(54)30(49)24(47)13-57-40)41(62-28)60-26-12-20-22(45)10-19(43)11-25(20)59-37(26)17-4-7-21(44)23(46)9-17/h1-12,24,27-28,30-36,38-41,47,49-55H,13-15H2,(H4-,42,43,44,45,46,48)/p-1/t24-,27-,28-,30+,31-,32+,33+,34+,35-,36-,38-,39-,40+,41-/m1/s1
InChIKeyAVYXHYMPVRRQIG-AHMSEWCKSA-M
ChEBI Ontology
Outgoing Relation(s)
cyanidin 3-O-{6-O-[6-O-(4-coumaroyl)-β-D-glucosyl]-2-O-β-D-xylosyl-β-D-galactoside}(1−) (CHEBI:77931) is a phenolate anion (CHEBI:50525)
cyanidin 3-O-{6-O-[6-O-(4-coumaroyl)-β-D-glucosyl]-2-O-β-D-xylosyl-β-D-galactoside}(1−) (CHEBI:77931) is conjugate base of cyanidin 3-O-{6-O-[6-O-(4-coumaroyl)-β-D-glucosyl]-2-O-β-D-xylosyl-β-D-galactoside} (CHEBI:71499)
Incoming Relation(s)
cyanidin 3-O-{6-O-[6-O-(4-coumaroyl)-β-D-glucosyl]-2-O-β-D-xylosyl-β-D-galactoside} (CHEBI:71499) is conjugate acid of cyanidin 3-O-{6-O-[6-O-(4-coumaroyl)-β-D-glucosyl]-2-O-β-D-xylosyl-β-D-galactoside}(1−) (CHEBI:77931)
IUPAC Name 
2-(3,4-dihydroxyphenyl)-3-({6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-β-D-glucopyranosyl-(1→6)-[β-D-xylopyranosyl-(1→2)]-β-D-galactopyranosyl}oxy)chromenium-5,7-diolate
UniProt Name  Source
cyanidin 3-O-[6-O-(6-O-4-hydroxycinnamoyl-β-D-glucosyl)-2-O-β-D-xylosyl-β-D-galactoside]UniProt