CHEBI:17875 - quercetin 3,3'-bissulfate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name quercetin 3,3'-bissulfate
ChEBI ID CHEBI:17875
Definition A quercetin bissulfate having sulfo groups at positions 3 and 3'.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:8698, CHEBI:14993, CHEBI:26474
Supplier Information
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Formula C15H10O13S2
Net Charge 0
Average Mass 462.36200
Monoisotopic Mass 461.95628
InChI InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-8(17)10(3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)
InChIKey CVENNDDRCHLONB-UHFFFAOYSA-N
SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(OS(O)(=O)=O)c1)c(OS(O)(=O)=O)c2=O
ChEBI Ontology
Outgoing quercetin 3,3'-bissulfate (CHEBI:17875) is a quercetin bissulfate (CHEBI:26481)
quercetin 3,3'-bissulfate (CHEBI:17875) is a trihydroxyflavone (CHEBI:27116)
quercetin 3,3'-bissulfate (CHEBI:17875) is conjugate acid of quercetin 3,3'-bissulfate(3−) (CHEBI:58305)
Incoming quercetin 3,3'-bissulfate(3−) (CHEBI:58305) is conjugate base of quercetin 3,3'-bissulfate (CHEBI:17875)
IUPAC Name
5,7-dihydroxy-2-[4-hydroxy-3-(sulfooxy)phenyl]-4-oxo-4H-chromen-3-yl hydrogen sulfate
Synonyms Sources
quercetin 3,3'-bis(hydrogen sulfate) ChEBI
Quercetin 3,3'-bissulfate KEGG COMPOUND
Manual Xrefs Databases
C00004960 KNApSAcK
C01155 KEGG COMPOUND
QUERCETIN-33-BISSULFATE MetaCyc
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Registry Number Type Source
3639579 Reaxys Registry Number Reaxys
Last Modified
28 July 2014