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CHEBI:75395 - 2''-O-(4-sinapoylarabinosyl)isoscoparin

ChEBI IDCHEBI:75395
ChEBI Name2''-O-(4-sinapoylarabinosyl)isoscoparin
Stars
ASCII Name2''-O-(4-sinapoylarabinosyl)isoscoparin
DefinitionA trihydroxyflavone that is the 4'''-O-sinapoyl derivative of isoscoparin 2''-O-arabinoside.
Last Modified21 November 2013
Submittermwilliams
DownloadsMolfile
FormulaC38H40O19
Net Charge0
Average Mass800.719
Monoisotopic Mass800.21638
SMILESCOc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O
InChIInChI=1S/C38H40O19/c1-50-21-10-16(5-6-17(21)40)20-11-18(41)28-22(54-20)12-19(42)29(33(28)47)36-37(34(48)31(45)25(13-39)56-36)57-38-35(49)32(46)26(14-53-38)55-27(43)7-4-15-8-23(51-2)30(44)24(9-15)52-3/h4-12,25-26,31-32,34-40,42,44-49H,13-14H2,1-3H3/b7-4+/t25-,26+,31-,32+,34+,35-,36+,37-,38+/m1/s1
InChIKeyYOFXNYRWIIFBRE-QOLNKJPBSA-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-(4-sinapoylarabinosyl)isoscoparin (CHEBI:75395) has functional parent trans-sinapic acid (CHEBI:15714)
2''-O-(4-sinapoylarabinosyl)isoscoparin (CHEBI:75395) has functional parent isoscoparin (CHEBI:18200)
2''-O-(4-sinapoylarabinosyl)isoscoparin (CHEBI:75395) has role metabolite (CHEBI:25212)
2''-O-(4-sinapoylarabinosyl)isoscoparin (CHEBI:75395) is a C-glycosyl compound (CHEBI:20857)
2''-O-(4-sinapoylarabinosyl)isoscoparin (CHEBI:75395) is a cinnamate ester (CHEBI:36087)
2''-O-(4-sinapoylarabinosyl)isoscoparin (CHEBI:75395) is a disaccharide derivative (CHEBI:63353)
2''-O-(4-sinapoylarabinosyl)isoscoparin (CHEBI:75395) is a monomethoxyflavone (CHEBI:25401)
2''-O-(4-sinapoylarabinosyl)isoscoparin (CHEBI:75395) is a trihydroxyflavone (CHEBI:27116)
IUPAC Name 
(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-2-O-{4-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-α-L-arabinopyranosyl}-D-glucitol
Synonyms  Source
sinapoylisoscoparin 2''-O-arabinosideChEBI
4'''-sinapoylisoscoparin 2''-O-arabinosideChEBI