CHEBI:186358 - Quercetin 3-(2''-galoylrutinoside)

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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''-galoylrutinoside)
ChEBI ID CHEBI:186358
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C34H34O20
Net Charge 0
Average Mass 762.626
Monoisotopic Mass 762.16434
InChI InChI=1S/C34H34O20/c1-10-22(41)26(45)28(47)33(50-10)49-9-20-24(43)27(46)31(53-32(48)12-5-17(39)23(42)18(40)6-12)34(52-20)54-30-25(44)21-16(38)7-13(35)8-19(21)51-29(30)11-2-3-14(36)15(37)4-11/h2-8,10,20,22,24,26-28,31,33-43,45-47H,9H2,1H3/t10?,20?,22-,24+,26?,27-,28-,31?,33+,34-/m0/s1
InChIKey WNNLVRNEJVFNSP-PTBNLAQTSA-N
SMILES O1C([C@@H](O)[C@H](O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)CO[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing Quercetin 3-(2''-galoylrutinoside) (CHEBI:186358) is a flavonoids (CHEBI:72544)
Quercetin 3-(2''-galoylrutinoside) (CHEBI:186358) is a glycoside (CHEBI:24400)
IUPAC Name
[(2S,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
Manual Xrefs Databases
24843604 ChemSpider
LMPK12110569 LIPID MAPS
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