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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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Term Annotations click to browse term
  CHEBI ontology 19880
    role 19850
      application 19695
        reagent 18057
          patulin-4-bromothiophenol hapten 0
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  CHEBI ontology 19880
    subatomic particle 19878
      composite particle 19878
        hadron 19878
          baryon 19878
            nucleon 19878
              atomic nucleus 19878
                atom 19878
                  main group element atom 19817
                    p-block element atom 19817
                      carbon group element atom 19757
                        carbon atom 19754
                          organic molecular entity 19754
                            heteroorganic entity 19512
                              organochalcogen compound 19275
                                organooxygen compound 19191
                                  ester 17458
                                    carboxylic ester 16743
                                      lactone 13299
                                        gamma-lactone 6855
                                          patulin 74
                                            patulin-4-bromothiophenol hapten 0
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