CHEBI:18030 - quercetin 3,4'-bissulfate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name quercetin 3,4'-bissulfate
ChEBI ID CHEBI:18030
Definition A quercetin bissulfate having the sulfo groups at the 3- and 4'-positions.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:14994, CHEBI:8700, CHEBI:26476
Supplier Information
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Formula C15H10O13S2
Net Charge 0
Average Mass 462.36410
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)6-1-2-10(8(17)3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)
InChIKey MUUFJLJGMRBUTO-UHFFFAOYSA-N
SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(OS(O)(=O)=O)c(O)c1)c(OS(O)(=O)=O)c2=O
ChEBI Ontology
Outgoing 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 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 Sources
quercetin 3,4'-bis(hydrogen sulfate) ChEBI
Quercetin 3,4'-bissulfate KEGG COMPOUND
Manual Xrefs Databases
C00004961 KNApSAcK
C01156 KEGG COMPOUND
QUERCETIN-34-BISSULFATE MetaCyc
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Registry Number Type Source
6773573 Reaxys Registry Number Reaxys
Last Modified
28 July 2014