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CHEBI:169723 - Cyanidin 3-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-2-O-beta-D-xylopyranosyl-beta-D-glucopyranoside)

Default Structure
ChEBI IDCHEBI:169723
ChEBI NameCyanidin 3-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-2-O-beta-D-xylopyranosyl-beta-D-glucopyranoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H47O23
Net Charge+1
Average Mass919.815
Monoisotopic Mass919.25026
SMILESCOc1cc(/C=C/C(=O)OCC2O[C@@H](OCC3O[C@@H](Oc4cc5c(O)cc(O)cc5[o+]c4-c4ccc(O)c(O)c4)C(O[C@@H]4OC[C@@H](O)[C@H](O)C4O)[C@@H](O)[C@@H]3O)C(O)[C@@H](O)[C@@H]2O)ccc1O
InChIInChI=1S/C42H46O23/c1-57-26-8-16(2-5-21(26)45)3-7-30(49)58-14-28-32(51)34(53)37(56)40(63-28)60-15-29-33(52)35(54)39(65-41-36(55)31(50)24(48)13-59-41)42(64-29)62-27-12-19-22(46)10-18(43)11-25(19)61-38(27)17-4-6-20(44)23(47)9-17/h2-12,24,28-29,31-37,39-42,48,50-56H,13-15H2,1H3,(H4-,43,44,45,46,47,49)/p+1/t24-,28?,29?,31+,32-,33-,34+,35+,36?,37?,39?,40-,41+,42-/m1/s1
InChIKeyMUQNMJSHMPEZCV-CPZKXZQASA-O
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Cyanidin 3-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-2-O-beta-D-xylopyranosyl-beta-D-glucopyranoside) (CHEBI:169723) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
[(3S,4S,6R)-6-[[(3S,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Manual XrefsDatabases
24842268ChemSpider
LMPK12010221LIPID MAPS