Showing Compound Card for Pyridine (CDB005349)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Created at2020-04-27 16:11:19 UTC
Updated at2021-01-04 20:37:39 UTC
CannabisDB IDCDB005349
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NamePyridine
DescriptionPyridine, also known as py or azabenzene, belongs to the class of organic compounds known as pyridines and derivatives which are compounds containing a pyridine ring. The pyridine ring is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. It is structurally related to benzene, with one CH group in the six-membered ring replaced by a nitrogen atom. Pyridine is a clear liquid with a sour, putrid, and fish-like odor and an amine, fishy, and putrid taste. Pyridine is found in the highest concentration in kohlrabis and peppermints. Pyridine has also been detected in mung beans, celery stalks, tortilla chips, asparagus, and papaya. This could make pyridine a potential biomarker for the consumption of these foods. It is added in small amounts to foods to impart a bitter taste. Originally, pyridine was obtained from crude coal tar and today is synthesized from acetaldehyde, formaldehyde, and ammonia. Pyridine is often used as a denaturant for antifreeze mixtures, is added to laboratory ethanol to prevent consumption, for fungicides, and to dye textiles. It is harmful if inhaled, ingested, or absorbed through the skin. Common symptoms of acute exposure to pyridine include headache, coughing, asthmatic breathing, laryngitis, nausea, and vomiting. In humans, pyridine is converted to N-methylpyridinium cation ( Ref:DOI ). It is a possible carcinogen that reduced sperm motility in mice and delayed the estrous cycle in rats ( Ref:DOI ). It may affect the NAD+ signalling pathway. Pyridine is also a constituent of cannabis smoke. It is formed during the combustion of cannabis ( Ref:DOI ). 
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
AzabenzeneChEBI
pyChEBI
AzineHMDB
PiridinaHMDB
PirydynaHMDB
PyridinHMDB
TritisanHMDB
Pyridine dinitrateMeSH, HMDB
Pyridine diphosphateMeSH, HMDB
Pyridine ion (1-), potassium saltMeSH, HMDB
Pyridine ion (1-), sodium saltMeSH, HMDB
Pyridine phosphateMeSH, HMDB
Pyridine cyanateMeSH, HMDB
Pyridine hydride (2:1)MeSH, HMDB
Pyridine hydrochlorideMeSH, HMDB
Pyridine ion (1-), lithium saltMeSH, HMDB
Pyridine sulfate (2:1)MeSH, HMDB
Pyridine, hydrogen bromideMeSH, HMDB
Pyridine, hydrogen fluorideMeSH, HMDB
Pyridine, hydrogen iodideMeSH, HMDB
Pyridine hydrideMeSH, HMDB
Pyridine ion (2+)MeSH, HMDB
Pyridine monosulfateMeSH, HMDB
Pyridine nitrateMeSH, HMDB
Pyridine phosphate (2:1)MeSH, HMDB
Pyridine disulfateMeSH, HMDB
Pyridine ion (1-), hydrogenMeSH, HMDB
Pyridine monohydrateMeSH, HMDB
Pyridine monophosphateMeSH, HMDB
Pyridine perbromate, 82BR-labeledMeSH, HMDB
Pyridine perchlorateMeSH, HMDB
Pyridine perchlorate, 2H-labeledMeSH, HMDB
Pyridine sulfateMeSH, HMDB
Monopyridine phosphateMeSH, HMDB
Chemical FormulaC5H5N
Average Molecular Weight79.1
Monoisotopic Molecular Weight79.0422
IUPAC Namepyridine
Traditional Namepyridine
CAS Registry Number110-86-1
SMILES
C1=CC=NC=C1
InChI Identifier
InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
InChI KeyJUJWROOIHBZHMG-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 Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Environmental role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-42 °CNot Available
Boiling Point115.2 °CWikipedia
Water Solubility1000 mg/mLNot Available
logP0.65HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
logP0.7ALOGPS
logP0.76ChemAxon
logS0.49ALOGPS
pKa (Strongest Basic)5.12ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity23.9 m³·mol⁻¹ChemAxon
Polarizability8.25 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0fb9-9000000000-f3974b9899c822b2e9dc2015-03-01View Spectrum
GC-MSPyridine , non-derivatized, GC-MS Spectrumsplash10-0ufr-9000000000-445aeb46f419295729deSpectrum
GC-MSPyridine , non-derivatized, GC-MS Spectrumsplash10-0fb9-9000000000-f99a956b2e7b0837d371Spectrum
GC-MSPyridine , non-derivatized, GC-MS Spectrumsplash10-0ufr-9000000000-8ef2b8f5732d5a1cf292Spectrum
GC-MSPyridine , non-derivatized, GC-MS Spectrumsplash10-0ufr-9000000000-b315c8dbb33ca0192ce6Spectrum
GC-MSPyridine , non-derivatized, GC-MS Spectrumsplash10-0ufr-9000000000-445aeb46f419295729deSpectrum
GC-MSPyridine , non-derivatized, GC-MS Spectrumsplash10-0fb9-9000000000-f99a956b2e7b0837d371Spectrum
GC-MSPyridine , non-derivatized, GC-MS Spectrumsplash10-0ufr-9000000000-8ef2b8f5732d5a1cf292Spectrum
GC-MSPyridine , non-derivatized, GC-MS Spectrumsplash10-0ufr-9000000000-b315c8dbb33ca0192ce6Spectrum
Predicted GC-MSPyridine , non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-9000000000-aa03d7534593ae6b2eccSpectrum
Predicted GC-MSPyridine , non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-001i-9000000000-bd7c1ddcf045ad4a0e1b2012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0f89-9000000000-12fccc7e4109a156a3252012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0fb9-9000000000-a78e07b9588cf07789622012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (MX-1303) , Positivesplash10-0ufr-9000000000-445aeb46f419295729de2012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (Unknown) , Positivesplash10-0fb9-9000000000-f99a956b2e7b0837d3712012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positivesplash10-0ufr-9000000000-2cda3d86aa4052c9b2582012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-0ufr-9000000000-f18aef897c61f57d78672012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positivesplash10-001i-9000000000-b74351daa8b967ee139f2012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positivesplash10-001i-9000000000-986d33ce2700df9c77c12012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positivesplash10-001i-9000000000-c85235c3074032fc56472012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positivesplash10-001i-9000000000-01968b84d7dd3f9574e32012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positivesplash10-001i-9000200000-e69d6650958a72bb49292012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-9000000000-d87b34d2e067451d99682017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-9000000000-986d33ce2700df9c77c12017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-9000000000-c85235c3074032fc56472017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-9000000000-01968b84d7dd3f9574e32017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-9000200000-e69d6650958a72bb49292017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-001i-9000000000-3562137cb32b186627f52017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-001i-9000000000-3562137cb32b186627f52017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-ab33614a561aa0b36e082017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-1fa69045e2c8df7163f92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-ba3853dca7a52b99c4bb2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-291f2a9f491fa9ea0f2d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-681862e3155cf6b429422017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-9000000000-2b7f3bce495b111213852017-09-01View Spectrum
NMR
TypeDescriptionView
1D NMR13C NMR Spectrum (1D, 125 MHz, H2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
Pathways
Pathways
Protein Targets
Enzymes
Protein NameGene NameLocusUniprot IDDetails
Nicotinate-nucleotide pyrophosphorylase [carboxylating]QPRT16p11.2Q15274 details
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0000926
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014733
KNApSAcK IDC00053734
Chemspider ID1020
KEGG Compound IDC00747
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPyridine
METLIN ID5877
PubChem Compound1049
PDB IDNot Available
ChEBI ID16227
References
General ReferencesNot Available

Enzymes

Enzyme Details
1. Nicotinate-nucleotide pyrophosphorylase [carboxylating]
General function:
Involved in catalytic activity
Specific function:
Involved in the catabolism of quinolinic acid (QA).
Gene Name:
QPRT
Uniprot ID:
Q15274
Molecular weight:
30815.28