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CHEBI:18030 - quercetin 3,4'-bissulfate

ChEBI IDCHEBI:18030
ChEBI Namequercetin 3,4'-bissulfate
Stars
DefinitionA quercetin bissulfate having the sulfo groups at the 3- and 4'-positions.
Secondary ChEBI IDsCHEBI:8700, CHEBI:14994, CHEBI:26476
Last Modified28 July 2014
DownloadsMolfile
FormulaC15H10O13S2
Net Charge0
Average Mass462.366
Monoisotopic Mass461.95628
SMILESO=c1c(OS(=O)(=O)O)c(-c2ccc(OS(=O)(=O)O)c(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)6-1-2-10(8(17)3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)
InChIKeyMUUFJLJGMRBUTO-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
quercetin 3,4'-bissulfate (CHEBI:18030) is a quercetin bissulfate (CHEBI:26481)
quercetin 3,4'-bissulfate (CHEBI:18030) is a trihydroxyflavone (CHEBI:27116)
quercetin 3,4'-bissulfate (CHEBI:18030) is conjugate acid of quercetin-7-olate 3,4'-bissulfate(3−) (CHEBI:58353)
Incoming Relation(s)
quercetin-7-olate 3,4'-bissulfate(3−) (CHEBI:58353) is conjugate base of quercetin 3,4'-bissulfate (CHEBI:18030)
IUPAC Name 
5,7-dihydroxy-2-[3-hydroxy-4-(sulfooxy)phenyl]-4-oxo-4H-chromen-3-yl hydrogen sulfate
Synonyms  Source
Quercetin 3,4'-bissulfateKEGG COMPOUND
quercetin 3,4'-bis(hydrogen sulfate)ChEBI
Manual XrefsDatabases
C01156KEGG COMPOUND
C01156KEGG COMPOUND
QUERCETIN-34-BISSULFATEMetaCyc
C00004961KNApSAcK
Registry NumbersSources
Reaxys:6773573Reaxys