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CHEBI:192864 - Quercetin 3-(6''''-caffeylsophorotrioside)

ChEBI IDCHEBI:192864
ChEBI NameQuercetin 3-(6''''-caffeylsophorotrioside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H46O25
Net Charge0
Average Mass950.805
Monoisotopic Mass950.23282
SMILESO=C(/C=C/c1ccc(O)c(O)c1)OCC1O[C@@H](OC2C(O)[C@@H](O)C(CO)O[C@H]2OC2[C@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)OC(CO)[C@@H](O)[C@@H]2O)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C42H46O25/c43-11-23-29(53)34(58)39(41(62-23)65-37-31(55)27-21(50)9-16(45)10-22(27)61-36(37)15-3-5-18(47)20(49)8-15)67-42-38(33(57)28(52)24(12-44)63-42)66-40-35(59)32(56)30(54)25(64-40)13-60-26(51)6-2-14-1-4-17(46)19(48)7-14/h1-10,23-25,28-30,32-35,38-50,52-54,56-59H,11-13H2/b6-2+/t23?,24?,25?,28-,29+,30+,32?,33?,34-,35+,38?,39?,40-,41-,42-/m0/s1
InChIKeyXXCKFJNPDRDYOK-CIXPGZJTSA-N
Species of MetaboliteComponentSourceComments
Cryptomeria (ncbitaxon:3368) needle (BTO:0000917) MetaboLights (MTBLS3183) Strain: Cryptomeria fortunei Hooibrenk
ChEBI Ontology
Outgoing Relation(s)
Quercetin 3-(6''''-caffeylsophorotrioside) (CHEBI:192864) is a flavonoids (CHEBI:72544)
Quercetin 3-(6''''-caffeylsophorotrioside) (CHEBI:192864) is a glycoside (CHEBI:24400)
IUPAC Name 
[(3S,5R,6S)-6-[(2S,5R)-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]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
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