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Common Name

4-Hydroxy-4-(3-pyridyl)-butanoic acid Description

4-Hydroxy-4-(3-pyridyl)-butanoic acid is a nitrosonornicotine metabolite derived from tobacco smoke. (PMID: 796709 ). This nicotine-related compound was separated by HPLC as a cotinine metabolite in human urine and an urinary metabolites of (methylnitrosamino)(pyridyl)butanone in rats. (MID: 10362230). Structure

Synonyms

Value Source 4-(3-Pyridyl)-4-hydroxybutyrateHMDB 4-(3-Pyridyl)-4-hydroxybutyric acidHMDB 4-Hydroxy-4-(3-pyridyl)-butanoateHMDB gamma-(3-Pyridyl)-gamma-hydroxybutyrateHMDB gamma-(3-Pyridyl)-gamma-hydroxybutyric acidHMDB 4-HOPC4aMeSH 4-Hydroxy-4-(3-pyridyl)butanoic acidMeSH 4-Hydroxy-4-(3-pyridyl)butyric acidMeSH

Chemical Formlia

C9H11NO3 Average Molecliar Weight

181.1885 Monoisotopic Molecliar Weight

181.073893223 IUPAC Name

4-hydroxy-4-(pyridin-3-yl)butanoic acid Traditional Name

4-hydroxy-4-(pyridin-3-yl)butanoic acid CAS Registry Number

15569-97-8 SMILES

OC(CCC(O)=O)C1=CC=CN=C1

InChI Identifier

InChI=1S/C9H11NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2,(H,12,13)

InChI Key

STZOZPPVGWNSMC-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Kingdom

Chemical entities Super Class

Organic compounds Class

Organoheterocyclic compounds Sub Class

Pyridines and derivatives Direct Parent

Pyridines and derivatives Alternative Parents

  • Heteroaromatic compounds
  • Secondary alcohols
  • Monocarboxylic acids and derivatives
  • Carboxylic acids
  • Azacyclic compounds
  • Organopnictogen compounds
  • Organonitrogen compounds
  • Organic oxides
  • Hydrocarbon derivatives
  • Carbonyl compounds
  • Aromatic alcohols
  • Substituents

  • Pyridine
  • Heteroaromatic compound
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Aromatic alcohol
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteromonocyclic compound
  • Molecliar Framework

    Aromatic heteromonocyclic compounds External Descriptors

  • pyridines (CHEBI:82573 )
  • Ontology Status

    Expected but not Quantified Origin

  • Endogenous
  • Biofunction

  • Protein synthesis, amino acid biosynthesis
  • Application

    Not Available Cellliar locations

    Not Available Physical Properties State

    Solid Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility13.6 mg/mLALOGPS logP0.16ALOGPS logP-0.8ChemAxon logS-1.1ALOGPS pKa (Strongest Acidic)3.84ChemAxon pKa (Strongest Basic)4.77ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count4ChemAxon Hydrogen Donor Count2ChemAxon Polar Surface Area70.42 Å2ChemAxon Rotatable Bond Count4ChemAxon Refractivity45.93 m3·mol-1ChemAxon Polarizability18.13 Å3ChemAxon Number of Rings1ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Not Available Biological Properties Cellliar Locations

    Not Available Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB022433 KNApSAcK ID

    Not Available Chemspider ID

    425 KEGG Compound ID

    C19579 BioCyc ID

    CPD-3193 BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB01119 Metagene Link

    HMDB01119 METLIN ID

    6015 PubChem Compound

    438 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Evatanepag

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. Bardodej Z: Metabolic studies and the evaluation of genetic risk from the viewpoint of industrial toxicology. Mutat Res. 1976 Nov 1;41(1 spel. no):7-14. [PubMed:796709 ]

    PMID: 23536811

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