CHEBI:186472 - Quercetin 7-(6''-galloylglucoside)

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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-(6''-galloylglucoside)
ChEBI ID CHEBI:186472
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H24O16
Net Charge 0
Average Mass 616.484
Monoisotopic Mass 616.10643
InChI InChI=1S/C28H24O16/c29-12-2-1-9(3-13(12)30)26-24(38)22(36)19-14(31)6-11(7-17(19)43-26)42-28-25(39)23(37)21(35)18(44-28)8-41-27(40)10-4-15(32)20(34)16(33)5-10/h1-7,18,21,23,25,28-35,37-39H,8H2/t18?,21-,23+,25?,28-/m1/s1
InChIKey USBMLXYFQKQZDJ-AGNSAZIMSA-N
SMILES O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)C5=CC(O)=C(O)C(O)=C5
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 7-(6''-galloylglucoside) (CHEBI:186472) is a flavonoids (CHEBI:72544)
Quercetin 7-(6''-galloylglucoside) (CHEBI:186472) is a glycoside (CHEBI:24400)
IUPAC Name
[(3S,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Manual Xrefs Databases
24843600 ChemSpider
LMPK12110565 LIPID MAPS
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