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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-01-09 12:11:23 UTC
Update Date2023-02-21 17:29:16 UTC
HMDB IDHMDB0059723
Secondary Accession Numbers
  • HMDB59723
Metabolite Identification
Common NamePyridylacetylglycine
DescriptionPyridylacetylglycine belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Pyridylacetylglycine is a strong basic compound (based on its pKa). Pyridylacetylglycine is a metabolite of nicotine, an alkaloid found in the nightshade family of plants (Solanaceae) that acts as a nicotinic acetylcholine receptor agonist.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC9H10N2O3
Average Molecular Weight194.1873
Monoisotopic Molecular Weight194.069142196
IUPAC Name2-[2-(pyridin-2-yl)acetamido]acetic acid
Traditional Name[2-(pyridin-2-yl)acetamido]acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CNC(=O)CC1=CC=CC=N1
InChI Identifier
InChI=1S/C9H10N2O3/c12-8(11-6-9(13)14)5-7-3-1-2-4-10-7/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChI KeyCWRPZJWABUTVME-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • Pyridine
  • Heteroaromatic compound
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22501452
PDB IDNot Available
ChEBI ID68456
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Roux A, Xu Y, Heilier JF, Olivier MF, Ezan E, Tabet JC, Junot C: Annotation of the human adult urinary metabolome and metabolite identification using ultra high performance liquid chromatography coupled to a linear quadrupole ion trap-Orbitrap mass spectrometer. Anal Chem. 2012 Aug 7;84(15):6429-37. doi: 10.1021/ac300829f. Epub 2012 Jul 17. [PubMed:22770225 ]