CHEBI:189533 - patulin‒4-bromothiophenol hapten

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ChEBI Name patulin‒4-bromothiophenol hapten
ChEBI ID CHEBI:189533
ChEBI ASCII Name patulin-4-bromothiophenol hapten
Definition An organosulfur compound that is a di-thiol hapten resulting from the reaction of the mycotoxin patulin with 4-bromothiophenol followed by condensation of the resultant adduct with β-alanine. 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
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Formula C22H21Br2NO5S2
Net Charge 0
Average Mass 603.340
Monoisotopic Mass 600.92279
InChI InChI=1S/C22H21Br2NO5S2/c23-15-1-5-17(6-2-15)31-13-14(11-20(27)25-10-9-21(28)29)22(30)19(12-26)32-18-7-3-16(24)4-8-18/h1-8,13,19,26H,9-12H2,(H,25,27)(H,28,29)/b14-13-
InChIKey ITBYEGNKUVQYNM-YPKPFQOOSA-N
SMILES OCC(SC1=CC=C(Br)C=C1)C(=O)C(\CC(=O)NCCC(O)=O)=C/SC1=CC=C(Br)C=C1
Roles Classification
Biological Role(s): hapten
Any substance capable of eliciting an immune response only when attached to a large carrier such as a protein. Examples include dinitrophenols; oligosaccharides; peptides; and heavy metals.
Application(s): reagent
A substance used in a chemical reaction to detect, measure, examine, or produce other substances.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing patulin‒4-bromothiophenol hapten (CHEBI:189533) has functional parent patulin (CHEBI:74926)
patulin‒4-bromothiophenol hapten (CHEBI:189533) has role hapten (CHEBI:59174)
patulin‒4-bromothiophenol hapten (CHEBI:189533) has role reagent (CHEBI:33893)
patulin‒4-bromothiophenol hapten (CHEBI:189533) is a amino-acid derivative (CHEBI:83821)
patulin‒4-bromothiophenol hapten (CHEBI:189533) is a organobromine compound (CHEBI:37141)
patulin‒4-bromothiophenol hapten (CHEBI:189533) is a organosulfur compound (CHEBI:33261)
IUPAC Name
N-[(3Z)-5-[(4-bromophenyl)sulfanyl]-3-{[(4-bromophenyl)sulfanyl]methylidene}-6-hydroxy-4-oxohexanoyl]-β-alanine
Synonyms Sources
N-[(3Z)-5-[(4-bromophenyl)sulfanyl]-3-{[(4-bromophenyl)sulfanyl]methylene}-6-hydroxy-4-oxohexanoyl]-β-alanine IUPAC
N-[(3Z)-5-[(4-bromophenyl)thio]-3-[[(4-bromophenyl)thio]methylene]-6-hydroxy-1,4-dioxohexyl]-β-alanine ChEBI
Citation Waiting for Citations Type Source
34873236 PubMed citation Europe PMC
Last Modified
21 January 2022