EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:75413 - 7-O-(6-sinapoylglucosyl)isovitexin

ChEBI IDCHEBI:75413
ChEBI Name7-O-(6-sinapoylglucosyl)isovitexin
Stars
ASCII Name7-O-(6-sinapoylglucosyl)isovitexin
DefinitionA glycosyloxyflavone that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by a 6-sinapoylglucosyl residue.
Last Modified21 November 2013
Submittermwilliams
DownloadsMolfile
FormulaC38H40O19
Net Charge0
Average Mass800.719
Monoisotopic Mass800.21638
SMILESCOc1cc(/C=C/C(=O)OC[C@H]2OC(Oc3cc4oc(-c5ccc(O)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/C38H40O19/c1-51-22-9-15(10-23(52-2)29(22)43)3-8-26(42)53-14-25-31(45)34(48)36(50)38(57-25)56-21-12-20-27(18(41)11-19(54-20)16-4-6-17(40)7-5-16)32(46)28(21)37-35(49)33(47)30(44)24(13-39)55-37/h3-12,24-25,30-31,33-40,43-50H,13-14H2,1-2H3/b8-3+/t24-,25-,30-,31-,33+,34+,35-,36-,37+,38?/m1/s1
InChIKeyAGLOWEFNIHNCIZ-MTNBZWSSSA-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)
7-O-(6-sinapoylglucosyl)isovitexin (CHEBI:75413) has functional parent trans-sinapic acid (CHEBI:15714)
7-O-(6-sinapoylglucosyl)isovitexin (CHEBI:75413) has functional parent isovitexin (CHEBI:18330)
7-O-(6-sinapoylglucosyl)isovitexin (CHEBI:75413) has role metabolite (CHEBI:25212)
7-O-(6-sinapoylglucosyl)isovitexin (CHEBI:75413) is a C-glycosyl compound (CHEBI:20857)
7-O-(6-sinapoylglucosyl)isovitexin (CHEBI:75413) is a cinnamate ester (CHEBI:36087)
7-O-(6-sinapoylglucosyl)isovitexin (CHEBI:75413) is a dihydroxyflavone (CHEBI:38686)
7-O-(6-sinapoylglucosyl)isovitexin (CHEBI:75413) is a glycosyloxyflavone (CHEBI:50018)
IUPAC Name 
(1S)-1,5-anhydro-1-[5-hydroxy-7-({6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-D-glucopyranosyl}oxy)-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol
Registry NumbersSources
Reaxys:8305710Reaxys