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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:49:02 UTC
Update Date2019-07-23 06:17:10 UTC
HMDB IDHMDB0034886
Secondary Accession Numbers
  • HMDB34886
Metabolite Identification
Common Name3-Pentylpyridine
Description3-Pentylpyridine, also known as pyridine, 3-pentyl, belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. 3-Pentylpyridine is a very strong basic compound (based on its pKa). Outside of the human body, 3-Pentylpyridine has been detected, but not quantified in, sweet oranges. This could make 3-pentylpyridine a potential biomarker for the consumption of these foods.
Structure
Data?1563862630
Synonyms
ValueSource
Pyridine, 3-pentylHMDB
Chemical FormulaC10H15N
Average Molecular Weight149.2328
Monoisotopic Molecular Weight149.120449485
IUPAC Name3-pentylpyridine
Traditional Name3-pentylpyridine
CAS Registry Number1802-20-6
SMILES
CCCCCC1=CN=CC=C1
InChI Identifier
InChI=1S/C10H15N/c1-2-3-4-6-10-7-5-8-11-9-10/h5,7-9H,2-4,6H2,1H3
InChI KeyWPFPTAWUHHGUDQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.98 g/LALOGPS
logP3.57ALOGPS
logP3.05ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)5.56ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.35 m³·mol⁻¹ChemAxon
Polarizability18.42 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9300000000-7285f90aac0f054b02ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-aaa0ea3e99ad904e07d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-a8901cd87e708d59a7e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00gm-7900000000-b3d1453a4e758155e5acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-3e07b25cac9e8d23bc4fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-5900000000-dbda2a207a2d8bbda06aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pbc-9100000000-a7dccda291df06d648cdSpectrum
Biological Properties
Cellular Locations
  • Membrane
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
FoodDB IDFDB013462
KNApSAcK IDNot Available
Chemspider ID208131
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound238307
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .