CHEBI:66951 - 4-oxo-4-(pyridin-3-yl)butanoic acid

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name 4-oxo-4-(pyridin-3-yl)butanoic acid ChEBI ID CHEBI:66951 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. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C9H9NO3 Net Charge 0 Average Mass 179.17270 Monoisotopic Mass 179.05824 InChI 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 Roles Classification Chemical Role(s): Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid ) View more via ChEBI Ontology ChEBI Ontology Outgoing 4-oxo-4-(pyridin-3-yl)butanoic acid (CHEBI:66951) has functional parent 4-oxo-4-(pyridin-3-yl)butanal (CHEBI:66879) 4-oxo-4-(pyridin-3-yl)butanoic acid (CHEBI:66951) is a aromatic ketone (CHEBI:76224) 4-oxo-4-(pyridin-3-yl)butanoic acid (CHEBI:66951) is a monocarboxylic acid (CHEBI:25384) 4-oxo-4-(pyridin-3-yl)butanoic acid (CHEBI:66951) is a pyridines (CHEBI:26421) 4-oxo-4-(pyridin-3-yl)butanoic acid (CHEBI:66951) is conjugate acid of 4-oxo-4-(pyridin-3-yl)butanoate (CHEBI:66942) Incoming 4-oxo-4-(pyridin-3-yl)butanoate (CHEBI:66942) is conjugate base of 4-oxo-4-(pyridin-3-yl)butanoic acid (CHEBI:66951) IUPAC Name 4-oxo-4-(pyridin-3-yl)butanoic acid Synonyms Sources 3-succinoylpyridine ChemIDplus 4-oxo-4-(3-pyridyl)-butanoic acid ChEBI 4-oxo-4-(3-pyridyl)-butyric acid ChEBI 4-oxo-4-(pyridin-3-yl)butyric acid ChEBI γ-oxo-3-pyridinebutanoic acid ChemIDplus γ-oxo-3-pyridinebutyric acid ChEBI Manual Xrefs Databases C19569 KEGG COMPOUND CPD-14094 MetaCyc HMDB0000992 HMDB View more database links Registry Numbers Types Sources 142481 Reaxys Registry Number Reaxys 4192-31-8 CAS Registry Number KEGG COMPOUND 4192-31-8 CAS Registry Number ChemIDplus Citations Types Sources 11368333 PubMed citation Europe PMC 14581070 PubMed citation Europe PMC 17464070 PubMed citation Europe PMC 22267672 PubMed citation Europe PMC Last Modified 07 November 2013