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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2023-02-21 17:15:23 UTC

HMDB ID

HMDB0001007

Secondary Accession Numbers

HMDB01007

Metabolite Identification

Common Name

3-Pyridinebutanoic acid

Description

3-Pyridinebutanoic acid 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-Pyridinebutanoic acid 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 3-pyridinebutanoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Pyridinebutanoic acid.

Structure

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

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       4.520  -9.779   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.853  -9.009   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.520 -11.319   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.853 -12.089   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       7.187 -11.319   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       7.187  -9.779   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.853  -7.469   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.520  -6.699   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.520  -5.159   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.186  -4.389   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.186  -2.849   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.852  -5.159   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6    7                                                  
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    2    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Pyridinebutanoate	Generator
4-(3-Pyridyl)-butanoate	HMDB
4-(3-Pyridyl)-butanoic acid	HMDB
4-3-Pyridyl-butanoate	HMDB
4-3-Pyridyl-butanoic acid	HMDB
4-Pyridin-3-ylbutanoate	HMDB
4-Pyridin-3-ylbutanoic acid	HMDB
4-(Pyridin-3-yl)butanoate	Generator, HMDB

Chemical Formula

C₉H₁₁NO₂

Average Molecular Weight

165.1891

Monoisotopic Molecular Weight

165.078978601

IUPAC Name

4-(pyridin-3-yl)butanoic acid

Traditional Name

4-(pyridin-3-yl)butanoic acid

CAS Registry Number

477251-67-5

SMILES

OC(=O)CCCC1=CC=CN=C1

InChI Identifier

InChI=1S/C9H11NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,1,3,5H2,(H,11,12)

InChI Key

MFYZACBRKCFXDV-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
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0001007)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	24.2 g/L	ALOGPS
logP	1.08	ALOGPS
logP	0.25	ChemAxon
logS	-0.83	ALOGPS
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.19 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	44.41 m³·mol⁻¹	ChemAxon
Polarizability	17.31 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	136.88	31661259
DarkChem	[M-H]-	132.695	31661259
AllCCS	[M+H]+	135.787	32859911
AllCCS	[M-H]-	137.027	32859911
DeepCCS	[M+H]+	135.307	30932474
DeepCCS	[M-H]-	132.164	30932474
DeepCCS	[M-2H]-	169.172	30932474
DeepCCS	[M+Na]+	144.71	30932474
AllCCS	[M+H]+	135.8	32859911
AllCCS	[M+H-H2O]+	131.4	32859911
AllCCS	[M+NH4]+	139.9	32859911
AllCCS	[M+Na]+	141.0	32859911
AllCCS	[M-H]-	137.0	32859911
AllCCS	[M+Na-2H]-	138.1	32859911
AllCCS	[M+HCOO]-	139.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Pyridinebutanoic acid	OC(=O)CCCC1=CC=CN=C1	2438.6	Standard polar	33892256
3-Pyridinebutanoic acid	OC(=O)CCCC1=CC=CN=C1	1463.0	Standard non polar	33892256
3-Pyridinebutanoic acid	OC(=O)CCCC1=CC=CN=C1	1534.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Pyridinebutanoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC1=CC=CN=C1	1627.2	Semi standard non polar	33892256
3-Pyridinebutanoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC1=CC=CN=C1	1855.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Pyridinebutanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9600000000-6797406f1e5ae5d8dc57	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Pyridinebutanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9700000000-e9dd555a29cbde76afd2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Pyridinebutanoic acid 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-Pyridinebutanoic acid 10V, Positive-QTOF	splash10-0002-0900000000-6dcece5702537e8e392c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pyridinebutanoic acid 20V, Positive-QTOF	splash10-00dj-2900000000-17aec16108b850ddacb2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pyridinebutanoic acid 40V, Positive-QTOF	splash10-002f-9200000000-6067118272c19349bd04	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pyridinebutanoic acid 10V, Negative-QTOF	splash10-03di-0900000000-4a3107d8ae483da617eb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pyridinebutanoic acid 20V, Negative-QTOF	splash10-03ka-0900000000-adb87ac9c809eabb1111	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pyridinebutanoic acid 40V, Negative-QTOF	splash10-052f-9300000000-7b5a9c439bcf75063abd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pyridinebutanoic acid 10V, Positive-QTOF	splash10-066r-0900000000-fdb9e0fc04cae86ea1bc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pyridinebutanoic acid 20V, Positive-QTOF	splash10-00dl-5900000000-4167921b62f134186fb5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pyridinebutanoic acid 40V, Positive-QTOF	splash10-00ou-9100000000-2ff98c182143f66b0ddd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pyridinebutanoic acid 10V, Negative-QTOF	splash10-03di-1900000000-e9a0f69ff72a3ea021e8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pyridinebutanoic acid 20V, Negative-QTOF	splash10-0596-9600000000-6f14b1e73cf4954c23c1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pyridinebutanoic acid 40V, Negative-QTOF	splash10-0006-9000000000-6fa3ec0ce3f80036e0ee	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB022365

KNApSAcK ID

Not Available

Chemspider ID

112

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

114

PDB ID

Not Available

ChEBI ID

173736

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 3-Pyridinebutanoic acid (HMDB0001007)

MOL for HMDB0001007 (3-Pyridinebutanoic acid)

3D MOL for HMDB0001007 (3-Pyridinebutanoic acid)

3D SDF for HMDB0001007 (3-Pyridinebutanoic acid)

3D-SDF for HMDB0001007 (3-Pyridinebutanoic acid)

PDB for HMDB0001007 (3-Pyridinebutanoic acid)

3D PDB for HMDB0001007 (3-Pyridinebutanoic acid)

SMILES for HMDB0001007 (3-Pyridinebutanoic acid)

INCHI for HMDB0001007 (3-Pyridinebutanoic acid)

Structure for HMDB0001007 (3-Pyridinebutanoic acid)

3D Structure for HMDB0001007 (3-Pyridinebutanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra