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

ChEBI IDCHEBI:66951
ChEBI Name4-oxo-4-(pyridin-3-yl)butanoic acid
Stars
DefinitionA 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.
Last Modified7 November 2013
SubmitterGareth Owen
DownloadsMolfile
FormulaC9H9NO3
Net Charge0
Average Mass179.175
Monoisotopic Mass179.05824
SMILESO=C(O)CCC(=O)c1cccnc1
InChIInChI=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)
InChIKeyJGSUNMCABQUBOY-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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  Source
4-oxo-4-(3-pyridyl)-butanoic acidChEBI
4-oxo-4-(pyridin-3-yl)butyric acidChEBI
4-oxo-4-(3-pyridyl)-butyric acidChEBI
γ-oxo-3-pyridinebutanoic acidChemIDplus
3-succinoylpyridineChemIDplus
γ-oxo-3-pyridinebutyric acidChEBI
Manual XrefsDatabases
CPD-14094MetaCyc
C19569KEGG COMPOUND
HMDB0000992HMDB
Registry NumbersSources
Reaxys:142481Reaxys
CAS:4192-31-8ChemIDplus
CAS:4192-31-8KEGG COMPOUND
Citations