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CHEBI:169871 - Quercetin 3-(2-caffeoylsophoroside) 7-glucoside

ChEBI IDCHEBI:169871
ChEBI NameQuercetin 3-(2-caffeoylsophoroside) 7-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H46O25
Net Charge0
Average Mass950.805
Monoisotopic Mass950.23282
SMILESO=C(/C=C/c1ccc(O)c(O)c1)OC1C(OC2C(Oc3c(-c4ccc(O)c(O)c4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)OC(CO)C(O)C1O
InChIInChI=1S/C42H46O25/c43-11-23-28(52)32(56)35(59)40(62-23)60-16-9-21(50)27-22(10-16)61-36(15-3-5-18(47)20(49)8-15)37(31(27)55)66-42-39(34(58)30(54)25(13-45)64-42)67-41-38(33(57)29(53)24(12-44)63-41)65-26(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+
InChIKeyQBXRXORKIXERDE-QHHAFSJGSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Quercetin 3-(2-caffeoylsophoroside) 7-glucoside (CHEBI:169871) is a flavonoids (CHEBI:72544)
Quercetin 3-(2-caffeoylsophoroside) 7-glucoside (CHEBI:169871) is a glycoside (CHEBI:24400)
IUPAC Name 
[2-[2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
HMDB0040841HMDB