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CHEBI:191744 - Quercetagitrin

Default Structure
ChEBI IDCHEBI:191744
ChEBI NameQuercetagitrin
Stars
Last Modified6 August 2023
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H20O13
Net Charge0
Average Mass480.378
Monoisotopic Mass480.09039
SMILESO=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12
InChIInChI=1S/C21H20O13/c22-5-11-14(26)17(29)19(31)21(34-11)33-10-4-9-12(15(27)13(10)25)16(28)18(30)20(32-9)6-1-2-7(23)8(24)3-6/h1-4,11,14,17,19,21-27,29-31H,5H2/t11-,14-,17+,19-,21-/m1/s1
InChIKeyIDTDRZPBDLMCLB-HSOQPIRZSA-N
Species of MetaboliteComponentSourceComments
Ulmus parvifolia (ncbitaxon:63058)
seed (BTO:0001226) MetaboLights (MTBLS4572)
bark (BTO:0001301) MetaboLights (MTBLS4572)
ChEBI Ontology
Outgoing Relation(s)
Quercetagitrin (CHEBI:191744) is a flavonoids (CHEBI:72544)
Quercetagitrin (CHEBI:191744) is a glycoside (CHEBI:24400)
IUPAC Name 
2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Synonym  Source
Quercetagetin-7-O-glucosideChEBI
Manual XrefsDatabases
4478801ChemSpider
LMPK12112906LIPID MAPS
Registry NumbersSources
CAS:548-75-4ChemIDplus