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CHEBI:191671 - Isoscoparin 2''-(6-(E)-feruloylglucoside) 4'-glucoside

ChEBI IDCHEBI:191671
ChEBI NameIsoscoparin 2''-(6-(E)-feruloylglucoside) 4'-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H50O24
Net Charge0
Average Mass962.860
Monoisotopic Mass962.26920
SMILESCOc1cc(/C=C/C(=O)OCC2OC(OC3C(c4c(O)cc5oc(-c6ccc(OC7OC(CO)C(O)C(O)C7O)c(OC)c6)cc(=O)c5c4O)OC(CO)C(O)C3O)C(O)C(O)C2O)ccc1O
InChIInChI=1S/C44H50O24/c1-60-23-9-16(3-6-18(23)47)4-8-29(50)62-15-28-34(53)37(56)40(59)44(67-28)68-42-38(57)33(52)26(13-45)64-41(42)31-20(49)12-25-30(35(31)54)19(48)11-22(63-25)17-5-7-21(24(10-17)61-2)65-43-39(58)36(55)32(51)27(14-46)66-43/h3-12,26-28,32-34,36-47,49,51-59H,13-15H2,1-2H3/b8-4+
InChIKeyIOZYASBRIYBWMH-XBXARRHUSA-N
Species of MetaboliteComponentSourceComments
Solanum tuberosum (ncbitaxon:4113) leaf (BTO:0000713) MetaboLights (MTBLS4365)
ChEBI Ontology
Outgoing Relation(s)
Isoscoparin 2''-(6-(E)-feruloylglucoside) 4'-glucoside (CHEBI:191671) is a flavonoids (CHEBI:72544)
Isoscoparin 2''-(6-(E)-feruloylglucoside) 4'-glucoside (CHEBI:191671) is a glycoside (CHEBI:24400)
IUPAC Name 
[6-[2-[5,7-dihydroxy-2-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Manual XrefsDatabases
HMDB0037206HMDB