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CHEBI:75428 - 2''-O-(6-sinapoylglucosyl)isovitexin

ChEBI IDCHEBI:75428
ChEBI Name2''-O-(6-sinapoylglucosyl)isovitexin
Stars
ASCII Name2''-O-(6-sinapoylglucosyl)isovitexin
DefinitionA disaccharide derivative that is isovitexin substituted at position 2'' on the glucose ring by a 6-O-sinapoyl-β-D-glucosyl residue.
Last Modified21 November 2013
Submittermwilliams
DownloadsMolfile
FormulaC38H40O19
Net Charge0
Average Mass800.719
Monoisotopic Mass800.21638
SMILESCOc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)[C@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O
InChIInChI=1S/C38H40O19/c1-51-22-9-15(10-23(52-2)29(22)44)3-8-26(43)53-14-25-31(46)33(48)35(50)38(56-25)57-37-34(49)30(45)24(13-39)55-36(37)28-19(42)12-21-27(32(28)47)18(41)11-20(54-21)16-4-6-17(40)7-5-16/h3-12,24-25,30-31,33-40,42,44-50H,13-14H2,1-2H3/b8-3+/t24-,25-,30-,31+,33+,34+,35-,36+,37-,38+/m1/s1
InChIKeyRRKRYMFERCNLRT-CEMCUFJKSA-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)
2''-O-(6-sinapoylglucosyl)isovitexin (CHEBI:75428) has functional parent trans-sinapic acid (CHEBI:15714)
2''-O-(6-sinapoylglucosyl)isovitexin (CHEBI:75428) has functional parent isovitexin (CHEBI:18330)
2''-O-(6-sinapoylglucosyl)isovitexin (CHEBI:75428) has role metabolite (CHEBI:25212)
2''-O-(6-sinapoylglucosyl)isovitexin (CHEBI:75428) is a C-glycosyl compound (CHEBI:20857)
2''-O-(6-sinapoylglucosyl)isovitexin (CHEBI:75428) is a cinnamate ester (CHEBI:36087)
2''-O-(6-sinapoylglucosyl)isovitexin (CHEBI:75428) is a disaccharide derivative (CHEBI:63353)
2''-O-(6-sinapoylglucosyl)isovitexin (CHEBI:75428) is a trihydroxyflavone (CHEBI:27116)
IUPAC Name 
(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-2-O-{6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-β-D-glucopyranosyl}-D-glucitol