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CHEBI:86390 - 3-pyridylacetic acid

Default Structure
ChEBI IDCHEBI:86390
ChEBI Name3-pyridylacetic acid
Stars
DefinitionA monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids.
Last Modified22 February 2017
Submitternamrata
DownloadsMolfile
FormulaC7H7NO2
Net Charge0
Average Mass137.138
Monoisotopic Mass137.04768
SMILESO=C(O)Cc1cccnc1
InChIInChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)
InChIKeyWGNUNYPERJMVRM-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
ChEBI Ontology
Outgoing Relation(s)
3-pyridylacetic acid (CHEBI:86390) has role human xenobiotic metabolite (CHEBI:76967)
3-pyridylacetic acid (CHEBI:86390) is a monocarboxylic acid (CHEBI:25384)
3-pyridylacetic acid (CHEBI:86390) is a pyridines (CHEBI:26421)
IUPAC Name 
(pyridin-3-yl)acetic acid
Manual XrefsDatabases
3505DrugCentral
HMDB0001538HMDB
Registry NumbersSources
Reaxys:114005Reaxys
CAS:501-81-5ChemIDplus
Citations