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CHEBI:28167 - quercetin 3,4',7-trissulfate

ChEBI IDCHEBI:28167
ChEBI Namequercetin 3,4',7-trissulfate
Stars
DefinitionA quercetin trissulfate having the three sulfo groups placed at the 3-, 4'- and 7-positions.
Secondary ChEBI IDsCHEBI:8699, CHEBI:26475
Last Modified28 July 2014
DownloadsMolfile
FormulaC15H10O16S3
Net Charge0
Average Mass542.430
Monoisotopic Mass541.91310
SMILESO=c1c(OS(=O)(=O)O)c(-c2ccc(OS(=O)(=O)O)c(O)c2)oc2cc(OS(=O)(=O)O)cc(O)c12
InChIInChI=1S/C15H10O16S3/c16-8-3-6(1-2-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)
InChIKeyOHGDJKUWKHBWFH-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
quercetin 3,4',7-trissulfate (CHEBI:28167) is a dihydroxyflavone (CHEBI:38686)
quercetin 3,4',7-trissulfate (CHEBI:28167) is a quercetin trissulfate (CHEBI:26483)
IUPAC Name 
5-hydroxy-2-[3-hydroxy-4-(sulfooxy)phenyl]-4-oxo-4H-chromene-3,7-diyl bis(hydrogen sulfate)
Synonym  Source
Quercetin 3,4',7-trissulfateKEGG COMPOUND
Manual XrefsDatabases
C03898KEGG COMPOUND
CPD-10893MetaCyc
C00004963KNApSAcK
Registry NumbersSources
Reaxys:6761534Reaxys