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CHEBI:75520 - 7-O-(6-sinapoylglucosyl)isoscoparin

ChEBI IDCHEBI:75520
ChEBI Name7-O-(6-sinapoylglucosyl)isoscoparin
Stars
ASCII Name7-O-(6-sinapoylglucosyl)isoscoparin
DefinitionA C-glycosyl compound that is isoscoparin in which the hydroxyl hydrogen at position 7 is replaced by a 6-sinapoylglucosyl residue.
Last Modified22 November 2013
Submittermwilliams
DownloadsMolfile
FormulaC39H42O20
Net Charge0
Average Mass830.745
Monoisotopic Mass830.22694
SMILESCOc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC4O[C@H](COC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)ccc1O
InChIInChI=1S/C39H42O20/c1-52-20-10-16(5-6-17(20)41)19-11-18(42)28-21(56-19)12-22(29(33(28)47)38-36(50)34(48)31(45)25(13-40)57-38)58-39-37(51)35(49)32(46)26(59-39)14-55-27(43)7-4-15-8-23(53-2)30(44)24(9-15)54-3/h4-12,25-26,31-32,34-41,44-51H,13-14H2,1-3H3/b7-4+/t25-,26-,31-,32-,34+,35+,36-,37-,38+,39?/m1/s1
InChIKeySAFOPFSENXXXEJ-OEPAZGJKSA-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)isoscoparin (CHEBI:75520) has functional parent trans-sinapic acid (CHEBI:15714)
7-O-(6-sinapoylglucosyl)isoscoparin (CHEBI:75520) has functional parent isoscoparin (CHEBI:18200)
7-O-(6-sinapoylglucosyl)isoscoparin (CHEBI:75520) has role metabolite (CHEBI:25212)
7-O-(6-sinapoylglucosyl)isoscoparin (CHEBI:75520) is a C-glycosyl compound (CHEBI:20857)
7-O-(6-sinapoylglucosyl)isoscoparin (CHEBI:75520) is a cinnamate ester (CHEBI:36087)
7-O-(6-sinapoylglucosyl)isoscoparin (CHEBI:75520) is a dihydroxyflavone (CHEBI:38686)
7-O-(6-sinapoylglucosyl)isoscoparin (CHEBI:75520) is a glycosyloxyflavone (CHEBI:50018)
7-O-(6-sinapoylglucosyl)isoscoparin (CHEBI:75520) is a monomethoxyflavone (CHEBI:25401)
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-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol
Synonym  Source
isoscoparin 7-O-(6''-sinapoyl)glucosideChEBI