EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:186012 - Quercetin 7-(6''-tiglylglucoside)

ChEBI IDCHEBI:186012
ChEBI NameQuercetin 7-(6''-tiglylglucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H26O13
Net Charge0
Average Mass546.481
Monoisotopic Mass546.13734
SMILESC/C=C(\C)C(=O)OCC1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H26O13/c1-3-10(2)25(35)36-9-17-19(30)21(32)23(34)26(39-17)37-12-7-15(29)18-16(8-12)38-24(22(33)20(18)31)11-4-5-13(27)14(28)6-11/h3-8,17,19,21,23,26-30,32-34H,9H2,1-2H3/b10-3+/t17?,19-,21+,23?,26-/m1/s1
InChIKeyAMTJHZIQBTUFSJ-WUOADIQLSA-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''-tiglylglucoside) (CHEBI:186012) is a flavonoids (CHEBI:72544)
Quercetin 7-(6''-tiglylglucoside) (CHEBI:186012) 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 (E)-2-methylbut-2-enoate
Manual XrefsDatabases
24844812ChemSpider
LMPK12112085LIPID MAPS