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CHEBI:192454 - Quercetin 3-(2'''-feruloylsophoroside)

ChEBI IDCHEBI:192454
ChEBI NameQuercetin 3-(2'''-feruloylsophoroside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H38O20
Net Charge0
Average Mass802.691
Monoisotopic Mass802.19564
SMILESCOc1cc(/C=C/C(=O)OC2[C@H](OC3[C@H](Oc4c(-c5ccc(O)c(O)c5)oc5cc(O)cc(O)c5c4=O)OC(CO)[C@@H](O)[C@@H]3O)OC(CO)[C@@H](O)[C@@H]2O)ccc1O
InChIInChI=1S/C37H38O20/c1-51-21-8-14(2-5-18(21)42)3-7-25(45)55-34-30(49)27(46)23(12-38)53-36(34)57-35-31(50)28(47)24(13-39)54-37(35)56-33-29(48)26-20(44)10-16(40)11-22(26)52-32(33)15-4-6-17(41)19(43)9-15/h2-11,23-24,27-28,30-31,34-44,46-47,49-50H,12-13H2,1H3/b7-3+/t23?,24?,27-,28-,30+,31+,34?,35?,36+,37+/m1/s1
InChIKeyBYEFUYPJCOTACA-VSHMEPSUSA-N
Species of MetaboliteComponentSourceComments
Pinus radiata (ncbitaxon:3347) leaf (BTO:0000713) MetaboLights (MTBLS4567)
ChEBI Ontology
Outgoing Relation(s)
Quercetin 3-(2'''-feruloylsophoroside) (CHEBI:192454) is a flavonoids (CHEBI:72544)
Quercetin 3-(2'''-feruloylsophoroside) (CHEBI:192454) is a glycoside (CHEBI:24400)
IUPAC Name 
[(2S,4S,5S)-2-[(2S,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Manual XrefsDatabases
24844979ChemSpider
LMPK12112259LIPID MAPS