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

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ChEBI Name quercetin 3,3',7-trissulfate
ChEBI ID CHEBI:16557
Definition A quercetin trissulfate having the three sulfo groups placed at the 3-, 3'- and 7-positions.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:8697, CHEBI:14992, CHEBI:26473
Supplier Information
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Formula C15H10O16S3
Net Charge 0
Average Mass 542.42830
Monoisotopic Mass 541.91310
InChI InChI=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)
InChIKey WWSKELVNYRIPTL-UHFFFAOYSA-N
SMILES Oc1ccc(cc1OS(O)(=O)=O)-c1oc2cc(OS(O)(=O)=O)cc(O)c2c(=O)c1OS(O)(=O)=O
ChEBI Ontology
Outgoing 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 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-trissulfate KEGG COMPOUND
Manual Xrefs Databases
C00004962 KNApSAcK
C03897 KEGG COMPOUND
QUERCETIN-337-TRISSULFATE MetaCyc
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Registry Number Type Source
3642435 Reaxys Registry Number Reaxys
Last Modified
28 July 2014