Showing Compound Nornicotine (FDB022439)

Record Information

Version

1.0

Creation date

2011-09-21 00:14:00 UTC

Update date

2015-07-21 06:57:12 UTC

Primary ID

FDB022439

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Nornicotine

Description

Nornicotine, also known as (+-)-nornicotine or DL-norcitine, belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring. Nornicotine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make nornicotine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Nornicotine.

CAS Number

494-97-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(+-)-1'-Demethyl-nicotine	HMDB
(+-)-1'-demethyl-Nicotine	hmdb
(+-)-1'-Demethylnicotine	HMDB
(+-)-3-(2-Pyrrolidinyl)pyridine	HMDB
(+-)-Nornicotine	HMDB
(R)-3-(Pyrrolidin-2-yl)pyridine	HMDB
(R,S)-Nornicotine	HMDB
(S)-2-(3-Pyridyl)pyrrolidine	HMDB
2-(3-Pyridyl)pyrrolidine	HMDB
3-(2-Pyrrolidinyl)pyridine	HMDB

Showing 1 to 10 of 20 entries

Predicted Properties

Property	Value	Source
Water Solubility	26 g/L	ALOGPS
logP	0.66	ALOGPS
logP	0.78	ChemAxon
logS	-0.76	ALOGPS
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	24.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	44.36 m³·mol⁻¹	ChemAxon
Polarizability	16.66 Å³	ChemAxon
Number of Rings	2	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

C9H12N2

IUPAC name

3-(pyrrolidin-2-yl)pyridine

InChI Identifier

InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2

InChI Key

MYKUKUCHPMASKF-UHFFFAOYSA-N

Isomeric SMILES

C1CNC(C1)C1=CC=CN=C1

Average Molecular Weight

148.205

Monoisotopic Molecular Weight

148.100048394

Classification

Description

Belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyrrolidinylpyridines

Direct Parent

Pyrrolidinylpyridines

Alternative Parents

Substituents

Pyrrolidinylpyridine
Aralkylamine
Heteroaromatic compound
Pyrrolidine
Azacycle
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Pyridine alkaloids (C06524 )

Ontology

Disposition

Source:

Endogenous

Biological location:

Organ and components:

Subcellular:

Cytoplasm

Biofluid and excreta:

Role

Environmental role:

Environmental contaminant

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Nornicotine, non-derivatized, GC-MS Spectrum	splash10-0006-1910000000-7aaa8177fe27a116f3e4	Spectrum
GC-MS	Nornicotine, non-derivatized, GC-MS Spectrum	splash10-0006-1910000000-7aaa8177fe27a116f3e4	Spectrum
Predicted GC-MS	Nornicotine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00xr-4900000000-b1dd2fa89d2e3a6004b7	Spectrum
Predicted GC-MS	Nornicotine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Nornicotine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0002-0900000000-f2b0fa8b9c12821f2a96	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-001i-0900000000-f9d65ea20e70d97b17a7	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00lr-0900000000-c15db03324adc5374c11	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0159-0900000000-c74af7c19e9329720e4e	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0159-0900000000-128439754c8d0a69bec0	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-001j-0900000000-fbf9379b4dd1ba5915d1	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-001j-0900000000-3268f0d1161f7c767e39	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-001i-1900000000-641ce2610f3b89a02853	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-001i-2900000000-b3d63962e4ee5a7567ff	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-001i-3900000000-73abee1b55e5f70341cb	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00lr-5900000000-df09cb3a631636459004	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00lr-9800000000-a45b0ff544bcd0281db0	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0159-9300000000-13f626ee37faf5534153	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0fsc-9100000000-53e714e4328ef96344a9	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0159-0900000000-c74af7c19e9329720e4e	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00lr-0900000000-c03060e07c24d91fe2b7	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-6ffb5e4450055085bf5f	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-d4059a90a539229953c9	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-dabe42a76f889cfb9938	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-59737c2da8553c7ab03f	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-1900000000-c7de13e17b1e82a46e3f	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0v5c-9200000000-8eeb64be10e289cb9303	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-1f7637ef9abf28475e71	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-3900000000-4580e77240a12f45be98	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-017l-9500000000-1af339f4c1a6a2b7ae6a	2016-08-03	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

28313

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB01126

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Nornicotine (FDB022439)

Structure for FDB022439 (Nornicotine)