EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

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

ChEBI IDCHEBI:186472
ChEBI NameQuercetin 7-(6''-galloylglucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H24O16
Net Charge0
Average Mass616.484
Monoisotopic Mass616.10643
SMILESO=C(OCC1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)C(O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIInChI=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
InChIKeyUSBMLXYFQKQZDJ-AGNSAZIMSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
LMPK12110565LIPID MAPS
24843600ChemSpider