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CHEBI:189530 - patulin‒4-bromothiophenol adduct

ChEBI IDCHEBI:189530
ChEBI Namepatulin‒4-bromothiophenol adduct
Stars
ASCII Namepatulin-4-bromothiophenol adduct
DefinitionAn organosulfur compound that is a di-thiol adduct resulting from the reaction of the mycotoxin patulin with 4-bromothiophenol. Used in research into developing user-friendly and rapid immunoanalytical techniques for the decontamination by patulin in foodstuffs.
Last Modified21 January 2022
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC19H16Br2O4S2
Net Charge0
Average Mass532.275
Monoisotopic Mass529.88568
SMILESO=C(O)C/C(=C/Sc1ccc(Br)cc1)C(=O)C(CO)Sc1ccc(Br)cc1
InChIInChI=1S/C19H16Br2O4S2/c20-13-1-5-15(6-2-13)26-11-12(9-18(23)24)19(25)17(10-22)27-16-7-3-14(21)4-8-16/h1-8,11,17,22H,9-10H2,(H,23,24)/b12-11-
InChIKeyRNRIQUGCLTZZJL-QXMHVHEDSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Application:
reagent  A substance used in a chemical reaction to detect, measure, examine, or produce other substances.
ChEBI Ontology
Outgoing Relation(s)
patulin‒4-bromothiophenol adduct (CHEBI:189530) has functional parent patulin (CHEBI:74926)
patulin‒4-bromothiophenol adduct (CHEBI:189530) has role reagent (CHEBI:33893)
patulin‒4-bromothiophenol adduct (CHEBI:189530) is a monocarboxylic acid (CHEBI:25384)
patulin‒4-bromothiophenol adduct (CHEBI:189530) is a organobromine compound (CHEBI:37141)
patulin‒4-bromothiophenol adduct (CHEBI:189530) is a organosulfur compound (CHEBI:33261)
IUPAC Name 
(3Z)-5-[(4-bromophenyl)sulfanyl]-3-{[(4-bromophenyl)sulfanyl]methylidene}-6-hydroxy-4-oxohexanoic acid
Synonyms  Source
(3Z)-5-[(4-bromophenyl)sulfanyl]-3-{[(4-bromophenyl)sulfanyl]methylene}-6-hydroxy-4-oxohexanoic acidIUPAC
(3Z)-5-[(4-bromophenyl)thio]-3-[[(4-bromophenyl)thio]methylene]-6-hydroxy-4-oxohexanoic acidChEBI
Citations