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CHEBI:16557 - quercetin 3,3',7-trissulfate

Default Structure
ChEBI IDCHEBI:16557
ChEBI Namequercetin 3,3',7-trissulfate
Stars
DefinitionA quercetin trissulfate having the three sulfo groups placed at the 3-, 3'- and 7-positions.
Secondary ChEBI IDsCHEBI:8697, CHEBI:14992, CHEBI:26473
Last Modified28 July 2014
DownloadsMolfile
FormulaC15H10O16S3
Net Charge0
Average Mass542.430
Monoisotopic Mass541.91310
SMILESO=c1c(OS(=O)(=O)O)c(-c2ccc(O)c(OS(=O)(=O)O)c2)oc2cc(OS(=O)(=O)O)cc(O)c12
InChIInChI=1S/C15H10O16S3/c16-8-2-1-6(3-10(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)
InChIKeyWWSKELVNYRIPTL-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
quercetin 3,3',7-trissulfate (CHEBI:16557) is a dihydroxyflavone (CHEBI:38686)
quercetin 3,3',7-trissulfate (CHEBI:16557) is a quercetin trissulfate (CHEBI:26483)
quercetin 3,3',7-trissulfate (CHEBI:16557) is conjugate acid of quercetin 3,3',7-trissulfate(3−) (CHEBI:57813)
Incoming Relation(s)
quercetin 3,3',7-trissulfate(3−) (CHEBI:57813) is conjugate base of quercetin 3,3',7-trissulfate (CHEBI:16557)
IUPAC Name 
5-hydroxy-2-[4-hydroxy-3-(sulfooxy)phenyl]-4-oxo-4H-chromene-3,7-diyl bis(hydrogen sulfate)
Synonym  Source
Quercetin 3,3',7-trissulfateKEGG COMPOUND
Manual XrefsDatabases
C00004962KNApSAcK
C03897KEGG COMPOUND
C03897KEGG COMPOUND
QUERCETIN-337-TRISSULFATEMetaCyc
Registry NumbersSources
Reaxys:3642435Reaxys