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CHEBI:77984 - quercetin 3,3',7-trissulfate(4−)

Default Structure
ChEBI IDCHEBI:77984
ChEBI Namequercetin 3,3',7-trissulfate(4−)
Stars
ASCII Namequercetin 3,3',7-trissulfate(4-)
DefinitionA flavonoid oxoanion that is a tetraanionic form of quercetin 3,3',7-trissulfate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Last Modified13 February 2018
SubmitterAnne Morgat
DownloadsMolfile
FormulaC15H6O16S3
Net Charge-4
Average Mass538.398
Monoisotopic Mass537.88399
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-4
InChIKeyWWSKELVNYRIPTL-UHFFFAOYSA-J
ChEBI Ontology
Outgoing Relation(s)
quercetin 3,3',7-trissulfate(4−) (CHEBI:77984) is a aryl sulfate oxoanion (CHEBI:139371)
quercetin 3,3',7-trissulfate(4−) (CHEBI:77984) is a flavonoid oxoanion (CHEBI:60038)
quercetin 3,3',7-trissulfate(4−) (CHEBI:77984) is conjugate base of quercetin 3,3',7-trissulfate(3−) (CHEBI:57813)
Incoming Relation(s)
quercetin 3,3',7-trissulfate(3−) (CHEBI:57813) is conjugate acid of quercetin 3,3',7-trissulfate(4−) (CHEBI:77984)
IUPAC Name 
2-[4-hydroxy-3-(sulfonatooxy)phenyl]-5-oxido-4-oxo-4H-chromene-3,7-diyl disulfate
UniProt Name  Source
quercetin 3,3',7-trissulfateUniProt