EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:17875 - quercetin 3,3'-bissulfate

ChEBI IDCHEBI:17875
ChEBI Namequercetin 3,3'-bissulfate
Stars
DefinitionA quercetin bissulfate having sulfo groups at positions 3 and 3'.
Secondary ChEBI IDsCHEBI:8698, CHEBI:14993, CHEBI:26474
Last Modified28 July 2014
DownloadsMolfile
FormulaC15H10O13S2
Net Charge0
Average Mass462.366
Monoisotopic Mass461.95628
SMILESO=c1c(OS(=O)(=O)O)c(-c2ccc(O)c(OS(=O)(=O)O)c2)oc2cc(O)cc(O)c12
InChIInChI=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)
InChIKeyCVENNDDRCHLONB-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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  Source
Quercetin 3,3'-bissulfateKEGG COMPOUND
quercetin 3,3'-bis(hydrogen sulfate)ChEBI
Manual XrefsDatabases
C01155KEGG COMPOUND
C01155KEGG COMPOUND
QUERCETIN-33-BISSULFATEMetaCyc
C00004960KNApSAcK
Registry NumbersSources
Reaxys:3639579Reaxys