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CHEBI:131831 - isoscoparin 2''-O-[6-(E)-feruloylglucoside]

ChEBI IDCHEBI:131831
ChEBI Nameisoscoparin 2''-O-[6-(E)-feruloylglucoside]
Stars
ASCII Nameisoscoparin 2''-O-[6-(E)-feruloylglucoside]
DefinitionA flavone C-glycoside consisting of isoscoparin having a 6-(E)-feruloylglucosyl residue attached at position 2''.
Last Modified21 November 2016
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)c(OC)c5)cc(=O)c4c3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
InChIInChI=1S/C38H40O19/c1-51-22-9-15(3-6-17(22)40)4-8-27(44)53-14-26-31(46)33(48)35(50)38(56-26)57-37-34(49)30(45)25(13-39)55-36(37)29-20(43)12-24-28(32(29)47)19(42)11-21(54-24)16-5-7-18(41)23(10-16)52-2/h3-12,25-26,30-31,33-41,43,45-50H,13-14H2,1-2H3/b8-4+/t25-,26-,30-,31-,33+,34+,35-,36+,37-,38+/m1/s1
InChIKeyDJZOTDSGEBENPL-LWHZWZDQSA-N
Species of MetaboliteComponentSourceComments
Oryza sativa (ncbitaxon:4530)
seed (BTO:0001226) MetaboLights (MTBLS287)
seed (BTO:0001226) PubMed (26860358)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
isoscoparin 2''-O-[6-(E)-feruloylglucoside] (CHEBI:131831) has functional parent isoscoparin (CHEBI:18200)
isoscoparin 2''-O-[6-(E)-feruloylglucoside] (CHEBI:131831) has role plant metabolite (CHEBI:76924)
isoscoparin 2''-O-[6-(E)-feruloylglucoside] (CHEBI:131831) is a flavone C-glycoside (CHEBI:83280)
isoscoparin 2''-O-[6-(E)-feruloylglucoside] (CHEBI:131831) is a monomethoxyflavone (CHEBI:25401)
isoscoparin 2''-O-[6-(E)-feruloylglucoside] (CHEBI:131831) is a polyphenol (CHEBI:26195)
isoscoparin 2''-O-[6-(E)-feruloylglucoside] (CHEBI:131831) is a trihydroxyflavone (CHEBI:27116)
IUPAC Name 
(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-1-benzopyran-6-yl]-2-O-{6-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-β-D-glucopyranosyl}-D-glucitol
Synonyms  Source
isoscoparin 2''-[6-(E)-feruloylglucoside]ChEBI
2''-O-[6-(E)-feruloylglucosyl]isoscoparinChEBI
2''-O-(6-feruloylglucosyl)isoscoparinChEBI
2''-(6-feruloylglucosyl)isoscoparinChEBI
Manual XrefsDatabases
LMPK12110753LIPID MAPS
C00006336KNApSAcK
Registry NumbersSources
Reaxys:8966682Reaxys
CAS:97605-26-0KNApSAcK