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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:4-oxo-4-(pyridin-3-yl)butanoic acid
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Accession:CHEBI:66951 term browser browse the term
Definition:A monocarboxylic acid that is succinic acid in which the hydroxy group of one of the carboxy groups is replaced by a pyridin-3-yl group. A byproduct of tobacco-specific N-nitrosamines generated by cytochrome P-450 which catalyzes methylnitrosaminopyridylbutanone hydroxylation, this nicotine metabolite is commonly found in the urine of smokers.
Synonyms:related_synonym: 3-succinoylpyridine;   4-oxo-4-(3-pyridyl)-butanoic acid;   4-oxo-4-(3-pyridyl)-butyric acid;   4-oxo-4-(pyridin-3-yl)butyric acid;   Formula=C9H9NO3;   InChI=1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13);   InChIKey=JGSUNMCABQUBOY-UHFFFAOYSA-N;   SMILES=OC(=O)CCC(=O)c1cccnc1;   gamma-oxo-3-pyridinebutanoic acid;   gamma-oxo-3-pyridinebutyric acid
 xref: CAS:4192-31-8;   HMDB:HMDB0000992;   KEGG:C19569;   MetaCyc:CPD-14094;   PMID:11368333;   PMID:14581070;   PMID:17464070;   PMID:22267672;   Reaxys:142481
 cyclic_relationship: is_conjugate_acid_of CHEBI:66942


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  CHEBI ontology 19853
    role 19804
      chemical role 19320
        donor 18451
          Bronsted acid 18304
            oxoacid 18256
              carbon oxoacid 18136
                carboxylic acid 18125
                  monocarboxylic acid 17494
                    4-oxo-4-(pyridin-3-yl)butanoic acid 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19853
    subatomic particle 19851
      composite particle 19851
        hadron 19851
          baryon 19851
            nucleon 19851
              atomic nucleus 19851
                atom 19851
                  main group element atom 19744
                    p-block element atom 19744
                      carbon group element atom 19650
                        carbon atom 19639
                          organic molecular entity 19639
                            organic group 18550
                              organic divalent group 18541
                                organodiyl group 18541
                                  carbonyl group 18447
                                    carbonyl compound 18447
                                      carboxylic acid 18125
                                        carboacyl group 17383
                                          univalent carboacyl group 17383
                                            formyl group 8752
                                              aldehyde 8752
                                                butanals 3320
                                                  4-oxo-4-(pyridin-3-yl)butanal 0
                                                    4-oxo-4-(pyridin-3-yl)butanoic acid 0
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