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CHEBI:77771 - cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside) betaine

ChEBI IDCHEBI:77771
ChEBI Namecyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside) betaine
Stars
ASCII Namecyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside) betaine
DefinitionAn oxonium betaine obtained by deprotonation of the 5-hydroxy group of cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Last Modified19 June 2014
SubmitterAnne Morgat
DownloadsMolfile
FormulaC32H38O20
Net Charge0
Average Mass742.636
Monoisotopic Mass742.19564
SMILES[O-]c1cc(O)cc2[o+]c(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc12
InChIInChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)30(50-19)47-9-20-23(41)25(43)29(52-31-26(44)21(39)16(38)8-46-31)32(51-20)49-18-6-12-14(36)4-11(34)5-17(12)48-28(18)10-1-2-13(35)15(37)3-10/h1-6,16,19-27,29-33,38-45H,7-9H2,(H3-,34,35,36,37)/t16-,19-,20-,21+,22-,23+,24+,25+,26-,27-,29-,30-,31+,32-/m1/s1
InChIKeyRAHCBDLMLRVOBZ-KMLVFDMGSA-N
ChEBI Ontology
Outgoing Relation(s)
cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside) betaine (CHEBI:77771) is a oxonium betaine (CHEBI:51978)
cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside) betaine (CHEBI:77771) is conjugate base of cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside) (CHEBI:27898)
Incoming Relation(s)
cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside) (CHEBI:27898) is conjugate acid of cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside) betaine (CHEBI:77771)
IUPAC Name 
2-(3,4-dihydroxyphenyl)-3-{[β-D-glucopyranosyl-(1→6)-[β-D-xylopyranosyl-(1→2)]-β-D-galactopyranosyl]oxy}-7-hydroxychromenium-5-olate
Synonym  Source
cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside) zwitterionChEBI
UniProt Name  Source
cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside) betaineUniProt