patulin-4-bromothiophenol adduct (CHEBI:189530)

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ChEBI Name	patulin‒4-bromothiophenol adduct

ChEBI ID	CHEBI:189530

ChEBI ASCII Name	patulin-4-bromothiophenol adduct

Definition	An 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.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C19H16Br2O4S2

Net Charge

Average Mass

532.260

Monoisotopic Mass

529.88568

InChI

InChI=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-

InChIKey

RNRIQUGCLTZZJL-QXMHVHEDSA-N

SMILES

OCC(SC1=CC=C(Br)C=C1)C(=O)C(\CC(O)=O)=C/SC1=CC=C(Br)C=C1

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

Application(s):	reagent A substance used in a chemical reaction to detect, measure, examine, or produce other substances.

ChEBI Ontology
Outgoing	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	Sources
(3Z)-5-[(4-bromophenyl)sulfanyl]-3-{[(4-bromophenyl)sulfanyl]methylene}-6-hydroxy-4-oxohexanoic acid	IUPAC
(3Z)-5-[(4-bromophenyl)thio]-3-[[(4-bromophenyl)thio]methylene]-6-hydroxy-4-oxohexanoic acid	ChEBI

Citation	Type	Source
34873236	PubMed citation	Europe PMC

Last Modified

21 January 2022