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CHEBI:57813 - quercetin 3,3',7-trissulfate(3−)

Default Structure
ChEBI IDCHEBI:57813
ChEBI Namequercetin 3,3',7-trissulfate(3−)
Stars
ASCII Namequercetin 3,3',7-trissulfate(3-)
DefinitionTrianion of quercetin 3,3',7-trissulfate arising from deprotonation of the three sulfate OH groups.
Last Modified13 February 2018
DownloadsMolfile
FormulaC15H7O16S3
Net Charge-3
Average Mass539.406
Monoisotopic Mass538.89127
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)/p-3
InChIKeyWWSKELVNYRIPTL-UHFFFAOYSA-K
ChEBI Ontology
Outgoing Relation(s)
quercetin 3,3',7-trissulfate(3−) (CHEBI:57813) is a aryl sulfate oxoanion (CHEBI:139371)
quercetin 3,3',7-trissulfate(3−) (CHEBI:57813) is a flavonoid oxoanion (CHEBI:60038)
quercetin 3,3',7-trissulfate(3−) (CHEBI:57813) is conjugate acid of quercetin 3,3',7-trissulfate(4−) (CHEBI:77984)
quercetin 3,3',7-trissulfate(3−) (CHEBI:57813) is conjugate base of quercetin 3,3',7-trissulfate (CHEBI:16557)
Incoming Relation(s)
quercetin 3,3',7-trissulfate (CHEBI:16557) is conjugate acid of quercetin 3,3',7-trissulfate(3−) (CHEBI:57813)
quercetin 3,3',7-trissulfate(4−) (CHEBI:77984) is conjugate base of quercetin 3,3',7-trissulfate(3−) (CHEBI:57813)
IUPAC Name 
5-hydroxy-2-[4-hydroxy-3-(sulfonatooxy)phenyl]-4-oxo-4H-chromene-3,7-diyl disulfate
Synonym  Source
quercetin 3,3',7-trissulfate trianionChEBI
Manual XrefsDatabases
QUERCETIN-337-TRISSULFATEMetaCyc
Registry NumbersSources
Beilstein:6557088Beilstein