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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:45 UTC

Update Date

2023-02-21 17:22:49 UTC

HMDB ID

HMDB0032934

Secondary Accession Numbers

HMDB32934

Metabolite Identification

Common Name

3-Butylpyridine

Description

3-Butylpyridine 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-Butylpyridine has been detected, but not quantified in, several different foods, such as herbal tea, green tea, black tea, teas (Camellia sinensis), and sweet oranges (Citrus sinensis). This could make 3-butylpyridine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Butylpyridine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-(3-Pyridyl)butane	HMDB
3-Butyl-pyridine	HMDB
3-N-Butylpyridine	HMDB
Fusarin?	HMDB
Fusarinin?	HMDB
Mycobacidin	HMDB

Chemical Formula

C₉H₁₃N

Average Molecular Weight

135.2062

Monoisotopic Molecular Weight

135.104799421

IUPAC Name

3-butylpyridine

Traditional Name

pyridine, 3-butyl-

CAS Registry Number

539-32-2

SMILES

CCCCC1=CN=CC=C1

InChI Identifier

InChI=1S/C9H13N/c1-2-3-5-9-6-4-7-10-8-9/h4,6-8H,2-3,5H2,1H3

InChI Key

QSNMFWFDOFQASV-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.

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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032934)
Cell membrane (HMDB: HMDB0032934)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032934)

Source

Exogenous

Food

Food (HMDB: HMDB0032934)

Fruit

Citrus

Sweet orange (FooDB: FOOD00057)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0032934)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032934)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	80.00 to 81.00 °C. @ 8.00 mm Hg	The Good Scents Company Information System
Water Solubility	6761 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.868 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.72 g/L	ALOGPS
logP	2.87	ALOGPS
logP	2.6	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	5.56	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	3	ChemAxon
Refractivity	42.75 m³·mol⁻¹	ChemAxon
Polarizability	16.33 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	128.838	31661259
DarkChem	[M-H]-	126.446	31661259
DeepCCS	[M+H]+	132.032	30932474
DeepCCS	[M-H]-	128.885	30932474
DeepCCS	[M-2H]-	165.875	30932474
DeepCCS	[M+Na]+	140.85	30932474
AllCCS	[M+H]+	128.6	32859911
AllCCS	[M+H-H2O]+	123.9	32859911
AllCCS	[M+NH4]+	133.0	32859911
AllCCS	[M+Na]+	134.3	32859911
AllCCS	[M-H]-	133.8	32859911
AllCCS	[M+Na-2H]-	135.5	32859911
AllCCS	[M+HCOO]-	137.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Butylpyridine	CCCCC1=CN=CC=C1	1536.6	Standard polar	33892256
3-Butylpyridine	CCCCC1=CN=CC=C1	1118.5	Standard non polar	33892256
3-Butylpyridine	CCCCC1=CN=CC=C1	1123.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 3-Butylpyridine EI-B (Non-derivatized)	splash10-0006-9200000000-caeb6174bd8805124c0a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Butylpyridine EI-B (Non-derivatized)	splash10-0006-9200000000-caeb6174bd8805124c0a	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Butylpyridine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-3c35fe22afde897b43b9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Butylpyridine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Butylpyridine 10V, Positive-QTOF	splash10-000i-0900000000-7900ad5eb2b369d0f3f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Butylpyridine 20V, Positive-QTOF	splash10-000i-4900000000-c728347ea6224cdb73b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Butylpyridine 40V, Positive-QTOF	splash10-0006-9000000000-615c01dfaf9c0a314f2e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Butylpyridine 10V, Negative-QTOF	splash10-001i-0900000000-81e0d857d0a3e8a6e29c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Butylpyridine 20V, Negative-QTOF	splash10-001i-0900000000-92aeb9f6a1534e0be862	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Butylpyridine 40V, Negative-QTOF	splash10-0aru-9800000000-66d2f98fe154329c2cd2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Butylpyridine 10V, Negative-QTOF	splash10-001i-0900000000-4cd0d6803306f5174da5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Butylpyridine 20V, Negative-QTOF	splash10-001i-0900000000-c29887e1e4fa77cbc4c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Butylpyridine 40V, Negative-QTOF	splash10-004l-9000000000-436c964c74aad5909ac1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Butylpyridine 10V, Positive-QTOF	splash10-000i-4900000000-b6d04bde1af8cc758e16	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Butylpyridine 20V, Positive-QTOF	splash10-0006-9200000000-5d1dc284536afa582c26	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Butylpyridine 40V, Positive-QTOF	splash10-014l-9100000000-c915a43803cfbc369db8	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010919

KNApSAcK ID

Not Available

Chemspider ID

10414

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10874

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1056801

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3-Butylpyridine (HMDB0032934)

MOL for HMDB0032934 (3-Butylpyridine)

3D MOL for HMDB0032934 (3-Butylpyridine)

3D SDF for HMDB0032934 (3-Butylpyridine)

3D-SDF for HMDB0032934 (3-Butylpyridine)

PDB for HMDB0032934 (3-Butylpyridine)

3D PDB for HMDB0032934 (3-Butylpyridine)

SMILES for HMDB0032934 (3-Butylpyridine)

INCHI for HMDB0032934 (3-Butylpyridine)

Structure for HMDB0032934 (3-Butylpyridine)

3D Structure for HMDB0032934 (3-Butylpyridine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra