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The Chemical Entities of Biological Interest (ChEBI) ontology is downloaded weekly from EMBL-EBI at The data is made available under the Creative Commons License (CC 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.

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Accession:CHEBI:82569 term browser browse the term
Definition:A member of the class of nitrosamines that is butan-1-ol substituted by a pyridin-3-yl group at position 1 and by a methyl(nitroso)amino group at position 4. It is a major metabolite of nitrosamine 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK), which is a carcinogen found in tobacco and responsible for inducing lung cancer in smokers.
Synonyms:exact_synonym: N-[4-hydroxy-4-(pyridin-3-yl)butyl]-N-methylnitrous amide
 related_synonym: 4-(methylnitrosamino)-1-(3-pyridyl)-1-butan-1-ol;   4-(methylnitrosoamino)-1-(3-pyridyl)-1-butanol;   4-[methyl(nitroso)amino]-1-(3-pyridyl)-1-butanol;   4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-ol;   Formula=C10H15N3O2;   InChI=1S/C10H15N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8,10,14H,3,5,7H2,1H3;   InChIKey=OGRXKBUCZFFSTL-UHFFFAOYSA-N;   NNAL;   SMILES=CN(CCCC(O)C1=CN=CC=C1)N=O
 xref: CAS:76014-81-8;   Chemspider:94646;   HMDB:HMDB0041809;   KEGG:C19574;   MetaCyc:CPD-21235;   PMID:21154658;   PMID:24521204;   PMID:24648246;   PMID:25218107;   PMID:25544129;   PMID:26595795;   PMID:26744252;   PMID:27632782;   PMID:27834821;   PMID:29131934;   PMID:29186507;   PMID:29390940;   PMID:29460622;   PMID:29475963;   PMID:29651838;   PMID:29739005;   PMID:30136502;   PMID:30714728;   PMID:31307193;   PMID:31470076;   PMID:31578206;   PMID:31833541;   PMID:32716026;   PMID:32944094;   PMID:33210550;   PMID:8634661

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  CHEBI ontology 19800
    role 19751
      biological role 19751
        aetiopathogenetic role 19027
          carcinogenic agent 18362
            4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol 0
Path 2
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  CHEBI ontology 19800
    subatomic particle 19799
      composite particle 19799
        hadron 19799
          baryon 19799
            nucleon 19799
              atomic nucleus 19799
                atom 19799
                  main group element atom 19698
                    p-block element atom 19698
                      carbon group element atom 19619
                        carbon atom 19609
                          organic molecular entity 19609
                            organic molecule 19549
                              organic cyclic compound 19343
                                organic heterocyclic compound 18584
                                  organic heteromonocyclic compound 17120
                                    pyridines 9156
                                      4-(N-nitrosomethylamino)-1-(3-pyridyl)butan-1-one 299
                                        4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol 0
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