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

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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-caffeoylsophoroside) 7-glucoside
ChEBI ID CHEBI:169871
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C42H46O25
Net Charge 0
Average Mass 950.805
Monoisotopic Mass 950.23282
InChI InChI=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+
InChIKey QBXRXORKIXERDE-QHHAFSJGSA-N
SMILES O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)CO)C3)C5=CC(O)=C(O)C=C5)CO)C6OC(C(O)C(O)C6OC(=O)/C=C/C7=CC(O)=C(O)C=C7)CO
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
HMDB0040841 HMDB
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