AFCDB: Pyridine (FDB014733)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:26 UTC

Update date

2019-11-26 03:10:41 UTC

Primary ID

FDB014733

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Pyridine

Description

Pyridine, also known as azabenzene or py, 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. Pyridine exists in all living organisms, ranging from bacteria to humans. Pyridine is an amine, fishy, and putrid tasting compound. Pyridine is found, on average, in the highest concentration within kohlrabis (Brassica oleracea var. gongylodes) and peppermints (Mentha X piperita). Pyridine has also been detected, but not quantified in, several different foods, such as celeriacs (Apium graveolens var. rapaceum), tortilla chip, red bell peppers (Capsicum annuum), soy beans (Glycine max), and corns (Zea mays). This could make pyridine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Pyridine.

CAS Number

110-86-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	242 g/L	ALOGPS
logP	0.7	ALOGPS
logP	0.76	ChemAxon
logS	0.49	ALOGPS
pKa (Strongest Basic)	5.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.89 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	23.9 m³·mol⁻¹	ChemAxon
Polarizability	8.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C5H5N

IUPAC name

pyridine

InChI Identifier

InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H

InChI Key

JUJWROOIHBZHMG-UHFFFAOYSA-N

Isomeric SMILES

C1=CC=NC=C1

Average Molecular Weight

79.0999

Monoisotopic Molecular Weight

79.042199165

Classification

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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Not Available

Direct Parent

Pyridines and derivatives

Alternative Parents

Substituents

Pyridine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyridines (CHEBI:16227 )
mancude organic heteromonocyclic parent (CHEBI:16227 )
monocyclic heteroarene (CHEBI:16227 )
azaarene (CHEBI:16227 )
a ring (PYRIDINE-RING )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Tissue and substructures:

Epidermis

Cell and elements:

Cell:

Biofluid and excreta:

Feces

Organ and components:

Role

Environmental role:

Environmental contaminant

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 75.92%; H 6.37%; N 17.71%	DFC
Melting Point	Fp -42°	DFC
Boiling Point	Bp 115.5°	DFC
Experimental Water Solubility	1000 mg/mL at 25 oC	GOE,GL (1978)
Experimental logP	0.65	HANSCH,C ET AL. (1995)
Experimental pKa	pKa 5.23 (25°)	DFC
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d254 0.98	DFC
Refractive Index	n21D 1.5092	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0fb9-9000000000-f3974b9899c822b2e9dc	2015-03-01	View Spectrum
GC-MS	Pyridine, non-derivatized, GC-MS Spectrum	splash10-0ufr-9000000000-445aeb46f419295729de	Spectrum
GC-MS	Pyridine, non-derivatized, GC-MS Spectrum	splash10-0fb9-9000000000-f99a956b2e7b0837d371	Spectrum
GC-MS	Pyridine, non-derivatized, GC-MS Spectrum	splash10-0ufr-9000000000-8ef2b8f5732d5a1cf292	Spectrum
GC-MS	Pyridine, non-derivatized, GC-MS Spectrum	splash10-0ufr-9000000000-b315c8dbb33ca0192ce6	Spectrum
GC-MS	Pyridine, non-derivatized, GC-MS Spectrum	splash10-0ufr-9000000000-445aeb46f419295729de	Spectrum
GC-MS	Pyridine, non-derivatized, GC-MS Spectrum	splash10-0fb9-9000000000-f99a956b2e7b0837d371	Spectrum
GC-MS	Pyridine, non-derivatized, GC-MS Spectrum	splash10-0ufr-9000000000-8ef2b8f5732d5a1cf292	Spectrum
GC-MS	Pyridine, non-derivatized, GC-MS Spectrum	splash10-0ufr-9000000000-b315c8dbb33ca0192ce6	Spectrum
Predicted GC-MS	Pyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-9000000000-aa03d7534593ae6b2ecc	Spectrum
Predicted GC-MS	Pyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-001i-9000000000-bd7c1ddcf045ad4a0e1b	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0f89-9000000000-12fccc7e4109a156a325	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0fb9-9000000000-a78e07b9588cf0778962	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (MX-1303) , Positive	splash10-0ufr-9000000000-445aeb46f419295729de	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (Unknown) , Positive	splash10-0fb9-9000000000-f99a956b2e7b0837d371	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive	splash10-0ufr-9000000000-2cda3d86aa4052c9b258	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-0ufr-9000000000-f18aef897c61f57d7867	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-001i-9000000000-b74351daa8b967ee139f	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-001i-9000000000-986d33ce2700df9c77c1	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-001i-9000000000-c85235c3074032fc5647	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-001i-9000000000-01968b84d7dd3f9574e3	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-001i-9000200000-e69d6650958a72bb4929	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001i-9000000000-d87b34d2e067451d9968	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001i-9000000000-986d33ce2700df9c77c1	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001i-9000000000-c85235c3074032fc5647	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001i-9000000000-01968b84d7dd3f9574e3	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001i-9000200000-e69d6650958a72bb4929	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-001i-9000000000-3562137cb32b186627f5	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-001i-9000000000-3562137cb32b186627f5	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-ab33614a561aa0b36e08	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-1fa69045e2c8df7163f9	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9000000000-ba3853dca7a52b99c4bb	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-291f2a9f491fa9ea0f2d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-681862e3155cf6b42942	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fb9-9000000000-2b7f3bce495b11121385	2017-09-01	View Spectrum

NMR

Type	Description	View
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, H₂O, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Spectrum

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

16227

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB00926

CRC / DFC (Dictionary of Food Compounds) ID

JVH22-A:JVH22-A

EAFUS ID

3260

Dr. Duke ID

PYRIDINE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

0PY

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

GoodScent ID

SuperScent ID

Wikipedia ID

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
central nervous system depressant	35470	A class of drugs producing both physiological and psychological effects through a variety of mechanisms involving the central nervous system.	DUKE
flavor	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE
irritant			DUKE

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
rancid	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
sour	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sickening	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
putrid	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fishy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
amine	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Pyridine (FDB014733)

Structure for FDB014733 (Pyridine)