CHEBI:192389 - Quercetin 7-glucuronoside 3-sophoroside

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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 7-glucuronoside 3-sophoroside
ChEBI ID CHEBI:192389
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H38O23
Net Charge 0
Average Mass 802.644
Monoisotopic Mass 802.18039
InChI InChI=1S/C33H38O23/c34-6-14-17(39)20(42)24(46)32(52-14)56-29-22(44)18(40)15(7-35)53-33(29)54-27-19(41)16-12(38)4-9(50-31-25(47)21(43)23(45)28(55-31)30(48)49)5-13(16)51-26(27)8-1-2-10(36)11(37)3-8/h1-5,14-15,17-18,20-25,28-29,31-40,42-47H,6-7H2,(H,48,49)
InChIKey MBLCMVKVVNMTFV-UHFFFAOYSA-N
SMILES O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C3)C5=CC(O)=C(O)C=C5)CO)C6OC(C(O)C(O)C6O)CO
Metabolite of Species Details
Pinus radiata (NCBI:txid3347) Found in leaf (BTO:0000713). See: MetaboLights Study
ChEBI Ontology
Outgoing Quercetin 7-glucuronoside 3-sophoroside (CHEBI:192389) is a flavonoids (CHEBI:72544)
Quercetin 7-glucuronoside 3-sophoroside (CHEBI:192389) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name
6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual Xref Database
HMDB0039335 HMDB
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