CHEBI:188254 - Quercetin 3-(3'',4''-diacetylrhamnosyl)-(1->6)-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-(3'',4''-diacetylrhamnosyl)-(1->6)-glucoside
ChEBI ID CHEBI:188254
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ChemicalBook:CB6728315, eMolecules:888921
Download Molfile XML SDF
Formula C31H34O18
Net Charge 0
Average Mass 694.595
Monoisotopic Mass 694.17451
InChI InChI=1S/C31H34O18/c1-10-26(45-11(2)32)29(46-12(3)33)25(42)30(44-10)43-9-19-21(38)23(40)24(41)31(48-19)49-28-22(39)20-17(37)7-14(34)8-18(20)47-27(28)13-4-5-15(35)16(36)6-13/h4-8,10,19,21,23-26,29-31,34-38,40-42H,9H2,1-3H3/t10?,19?,21-,23+,24?,25+,26+,29?,30-,31+/m1/s1
InChIKey OILJXSBGQQNYAQ-KMCGAWEASA-N
SMILES O1[C@@H](OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)C(O)[C@@H](O)[C@@H]2O)[C@@H](O)C(OC(=O)C)[C@@H](OC(=O)C)C1C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
ChEBI Ontology
Outgoing Quercetin 3-(3'',4''-diacetylrhamnosyl)-(1->6)-glucoside (CHEBI:188254) is a flavonoids (CHEBI:72544)
Quercetin 3-(3'',4''-diacetylrhamnosyl)-(1->6)-glucoside (CHEBI:188254) is a glycoside (CHEBI:24400)
IUPAC Name
[(3S,5S,6R)-4-acetyloxy-6-[[(3S,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-2-methyloxan-3-yl] acetate
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24844983 ChemSpider
LMPK12112263 LIPID MAPS
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