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

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Quercetin 3-(2'''-feruloylsophoroside)
ChEBI ID CHEBI:192454
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C37H38O20
Net Charge 0
Average Mass 802.691
Monoisotopic Mass 802.19564
InChI InChI=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
InChIKey BYEFUYPJCOTACA-VSHMEPSUSA-N
SMILES O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)[C@H](O)C5OC(=O)/C=C/C6=CC(OC)=C(O)C=C6)CO
Metabolite of Species Details
Pinus radiata (NCBI:txid3347) Found in leaf (BTO:0000713). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
24844979 ChemSpider
LMPK12112259 LIPID MAPS
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