EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:17730 - quercetin 3-sulfate

Default Structure
ChEBI IDCHEBI:17730
ChEBI Namequercetin 3-sulfate
Stars
DefinitionA quercetin sulfate with a sulfo group at position 3.
Secondary ChEBI IDsCHEBI:8703, CHEBI:14995, CHEBI:26479
Last Modified28 July 2014
DownloadsMolfile
FormulaC15H10O10S
Net Charge0
Average Mass382.302
Monoisotopic Mass381.99947
SMILESO=c1c(OS(=O)(=O)O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIInChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)
InChIKeyDNAYVNOVGHZZLH-UHFFFAOYSA-N
Wikipedia
ChEBI Ontology
Outgoing Relation(s)
quercetin 3-sulfate (CHEBI:17730) is a quercetin sulfate (CHEBI:26482)
quercetin 3-sulfate (CHEBI:17730) is a tetrahydroxyflavone (CHEBI:38684)
quercetin 3-sulfate (CHEBI:17730) is conjugate acid of quercetin 3-sulfate(2−) (CHEBI:58254)
Incoming Relation(s)
quercetin 3-sulfate(2−) (CHEBI:58254) is conjugate base of quercetin 3-sulfate (CHEBI:17730)
IUPAC Name 
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl hydrogen sulfate
Synonyms  Source
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3,4-dihydroxyphenyl)-3-(sulfooxy)ChemIDplus
quercetin 3-O-sulfateChEBI
quercetin 3-(hydrogen sulfate)ChEBI
quercetin 3-monosulphateChEBI
Quercetin 3-sulfateKEGG COMPOUND
Manual XrefsDatabases
C00004956KNApSAcK
C00616KEGG COMPOUND
C00616KEGG COMPOUND
CPD-1822MetaCyc
LMPK12112304LIPID MAPS
Quercetin_3-O-sulfateWikipedia
Registry NumbersSources
Reaxys:6669649Reaxys
CAS:60889-05-6ChemIDplus
Citations