CHEBI:187766 - Quercetin 3-(2''-p-coumarylglucoside)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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''-p-coumarylglucoside)
ChEBI ID CHEBI:187766
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H26O14
Net Charge 0
Average Mass 610.524
Monoisotopic Mass 610.13226
InChI InChI=1S/C30H26O14/c31-12-21-24(38)26(40)29(43-22(37)8-3-13-1-5-15(32)6-2-13)30(42-21)44-28-25(39)23-19(36)10-16(33)11-20(23)41-27(28)14-4-7-17(34)18(35)9-14/h1-11,21,24,26,29-36,38,40H,12H2/b8-3+/t21?,24-,26?,29-,30+/m1/s1
InChIKey UVCBMXSJQAXKON-JJGGHGTDSA-N
SMILES O1C([C@@H](O)C(O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)CO
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''-p-coumarylglucoside) (CHEBI:187766) is a flavonoids (CHEBI:72544)
Quercetin 3-(2''-p-coumarylglucoside) (CHEBI:187766) is a glycoside (CHEBI:24400)
IUPAC Name
[(2S,3R,5S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Manual Xrefs Databases
24844868 ChemSpider
LMPK12112142 LIPID MAPS
View more database links