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CHEBI:75564 - 4'-O-β-glucosyl-7-O-(6-O-sinapoylglucosyl)isovitexin

ChEBI IDCHEBI:75564
ChEBI Name4'-O-β-glucosyl-7-O-(6-O-sinapoylglucosyl)isovitexin
Stars
ASCII Name4'-O-beta-glucosyl-7-O-(6-O-sinapoylglucosyl)isovitexin
DefinitionA C-glycosyl compound that is isovitexin substituted at positions 4 and 7 by β-glucosyl 6-O-sinapoylglucosyl residues respectively
Last Modified22 November 2013
Submittermwilliams
DownloadsMolfile
FormulaC44H50O24
Net Charge0
Average Mass962.860
Monoisotopic Mass962.26920
SMILESCOc1cc(/C=C/C(=O)OC[C@H]2OC(Oc3cc4oc(-c5ccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc5)cc(=O)c4c(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
InChIInChI=1S/C44H50O24/c1-60-23-9-16(10-24(61-2)31(23)49)3-8-28(48)62-15-27-34(52)38(56)41(59)44(68-27)66-22-12-21-29(35(53)30(22)42-39(57)36(54)32(50)25(13-45)65-42)19(47)11-20(64-21)17-4-6-18(7-5-17)63-43-40(58)37(55)33(51)26(14-46)67-43/h3-12,25-27,32-34,36-46,49-59H,13-15H2,1-2H3/b8-3+/t25-,26-,27-,32-,33-,34-,36+,37+,38+,39-,40-,41-,42+,43-,44?/m1/s1
InChIKeyVZEIFXYQETXOPW-JVSXWGSASA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
4'-O-β-glucosyl-7-O-(6-O-sinapoylglucosyl)isovitexin (CHEBI:75564) has functional parent trans-sinapic acid (CHEBI:15714)
4'-O-β-glucosyl-7-O-(6-O-sinapoylglucosyl)isovitexin (CHEBI:75564) has functional parent isovitexin (CHEBI:18330)
4'-O-β-glucosyl-7-O-(6-O-sinapoylglucosyl)isovitexin (CHEBI:75564) has role metabolite (CHEBI:25212)
4'-O-β-glucosyl-7-O-(6-O-sinapoylglucosyl)isovitexin (CHEBI:75564) is a C-glycosyl compound (CHEBI:20857)
4'-O-β-glucosyl-7-O-(6-O-sinapoylglucosyl)isovitexin (CHEBI:75564) is a cinnamate ester (CHEBI:36087)
4'-O-β-glucosyl-7-O-(6-O-sinapoylglucosyl)isovitexin (CHEBI:75564) is a glycosyloxyflavone (CHEBI:50018)
4'-O-β-glucosyl-7-O-(6-O-sinapoylglucosyl)isovitexin (CHEBI:75564) is a monohydroxyflavone (CHEBI:38687)
4'-O-β-glucosyl-7-O-(6-O-sinapoylglucosyl)isovitexin (CHEBI:75564) is a β-D-glucoside (CHEBI:22798)
IUPAC Name 
(1S)-1,5-anhydro-1-{2-[4-(β-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-({6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-D-glucopyranosyl}oxy)-4-oxo-4H-chromen-6-yl}-D-glucitol