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CHEBI ONTOLOGY - ANNOTATIONS

The Chemical Entities of Biological Interest (ChEBI) ontology is downloaded weekly from EMBL-EBI at http://www.ebi.ac.uk/chebi/. The data is made available under the Creative Commons License (CC BY 3.0, http://creativecommons.org/licenses/by/3.0/). For more information see: Degtyarenko et al. (2008) ChEBI: a database and ontology for chemical entities of biological interest. Nucleic Acids Res. 36, D344–D350.
Term:patulin-4-bromothiophenol hapten
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Accession:CHEBI:189533 term browser browse the term
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 beta-alanine. Used in research into developing user-friendly and rapid immunoanalytical techniques for the decontamination by patulin in foodstuffs.
Synonyms:exact_synonym: N-[(3Z)-5-[(4-bromophenyl)sulfanyl]-3-{[(4-bromophenyl)sulfanyl]methylidene}-6-hydroxy-4-oxohexanoyl]-beta-alanine
 related_synonym: Formula=C22H21Br2NO5S2;   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;   N-[(3Z)-5-[(4-bromophenyl)sulfanyl]-3-{[(4-bromophenyl)sulfanyl]methylene}-6-hydroxy-4-oxohexanoyl]-beta-alanine;   N-[(3Z)-5-[(4-bromophenyl)thio]-3-[[(4-bromophenyl)thio]methylene]-6-hydroxy-1,4-dioxohexyl]-beta-alanine;   SMILES=OCC(SC1=CC=C(Br)C=C1)C(=O)C(\\CC(=O)NCCC(O)=O)=C/SC1=CC=C(Br)C=C1
 xref: PMID:34873236


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  CHEBI ontology 19811
    role 19818
      application 19630
        reagent 18013
          patulin-4-bromothiophenol hapten 0
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  CHEBI ontology 19811
    subatomic particle 19809
      composite particle 19809
        hadron 19840
          baryon 19809
            nucleon 19809
              atomic nucleus 19809
                atom 19809
                  main group element atom 19759
                    p-block element atom 19759
                      carbon group element atom 19708
                        carbon atom 19734
                          organic molecular entity 19705
                            heteroorganic entity 19459
                              organochalcogen compound 19222
                                organooxygen compound 19137
                                  ester 17247
                                    carboxylic ester 16563
                                      lactone 12512
                                        gamma-lactone 6859
                                          patulin 74
                                            patulin-4-bromothiophenol hapten 0
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