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CHEBI:189533 - patulin‒4-bromothiophenol hapten

ChEBI IDCHEBI:189533
ChEBI Namepatulin‒4-bromothiophenol hapten
Stars
ASCII Namepatulin-4-bromothiophenol hapten
DefinitionAn 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.
Last Modified21 January 2022
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC22H21Br2NO5S2
Net Charge0
Average Mass603.354
Monoisotopic Mass600.92279
SMILESO=C(O)CCNC(=O)C/C(=C/Sc1ccc(Br)cc1)C(=O)C(CO)Sc1ccc(Br)cc1
InChIInChI=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-
InChIKeyITBYEGNKUVQYNM-YPKPFQOOSA-N
Roles Classification
Biological Role:
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:
reagent  A substance used in a chemical reaction to detect, measure, examine, or produce other substances.
ChEBI Ontology
Outgoing Relation(s)
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  Source
N-[(3Z)-5-[(4-bromophenyl)sulfanyl]-3-{[(4-bromophenyl)sulfanyl]methylene}-6-hydroxy-4-oxohexanoyl]-β-alanineIUPAC
N-[(3Z)-5-[(4-bromophenyl)thio]-3-[[(4-bromophenyl)thio]methylene]-6-hydroxy-1,4-dioxohexyl]-β-alanineChEBI
Citations