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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:49:02 UTC
Update Date2023-02-21 17:24:27 UTC
HMDB IDHMDB0034886
Secondary Accession Numbers
  • HMDB34886
Metabolite Identification
Common Name3-Pentylpyridine
Description3-Pentylpyridine 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 has been detected, but not quantified in, sweet oranges (Citrus sinensis). This could make 3-pentylpyridine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Pentylpyridine.
Structure
Data?1677000267
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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point221.00 to 223.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2246 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.378 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.22631661259
DarkChem[M-H]-130.40731661259
DeepCCS[M+H]+137.74830932474
DeepCCS[M-H]-134.19930932474
DeepCCS[M-2H]-171.64430932474
DeepCCS[M+Na]+146.9630932474
AllCCS[M+H]+133.232859911
AllCCS[M+H-H2O]+128.632859911
AllCCS[M+NH4]+137.432859911
AllCCS[M+Na]+138.632859911
AllCCS[M-H]-139.132859911
AllCCS[M+Na-2H]-140.532859911
AllCCS[M+HCOO]-142.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-PentylpyridineCCCCCC1=CN=CC=C11636.0Standard polar33892256
3-PentylpyridineCCCCCC1=CN=CC=C11224.2Standard non polar33892256
3-PentylpyridineCCCCCC1=CN=CC=C11218.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Pentylpyridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9300000000-7285f90aac0f054b02ce2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Pentylpyridine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pentylpyridine 10V, Positive-QTOFsplash10-0udi-0900000000-3e07b25cac9e8d23bc4f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pentylpyridine 20V, Positive-QTOFsplash10-0udi-5900000000-dbda2a207a2d8bbda06a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pentylpyridine 40V, Positive-QTOFsplash10-0pbc-9100000000-a7dccda291df06d648cd2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pentylpyridine 10V, Negative-QTOFsplash10-0002-0900000000-aaa0ea3e99ad904e07d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pentylpyridine 20V, Negative-QTOFsplash10-0002-0900000000-a8901cd87e708d59a7e72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pentylpyridine 40V, Negative-QTOFsplash10-00gm-7900000000-b3d1453a4e758155e5ac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pentylpyridine 10V, Positive-QTOFsplash10-0udl-9800000000-55ac1bef9470c94a29692021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pentylpyridine 20V, Positive-QTOFsplash10-0006-9200000000-e8231fd436f61263a28c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pentylpyridine 40V, Positive-QTOFsplash10-066u-9200000000-ca6ac9c7c5bcc55239242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pentylpyridine 10V, Negative-QTOFsplash10-0002-0900000000-5752a5fb61261e2be13f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pentylpyridine 20V, Negative-QTOFsplash10-0002-0900000000-32174b9633924c05a8832021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Pentylpyridine 40V, Negative-QTOFsplash10-004l-9100000000-b3d130801621a59b8d762021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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
FooDB 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
MarkerDB IDNot Available
Good Scents IDrw1583631
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.. .