Bovine Metabolome Database: Showing metabocard for Picolinic acid (BMDB0002243)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 22:53:08 UTC

Update Date

2020-05-11 20:48:59 UTC

BMDB ID

BMDB0002243

Secondary Accession Numbers

BMDB02243

Metabolite Identification

Common Name

Picolinic acid

Description

Picolinic acid, also known as 2-picolinate or 2-carboxypyridine, belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. Based on a literature review a significant number of articles have been published on Picolinic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Carboxypyridine	ChEBI
2-Picolinic acid	ChEBI
2-Pyridinecarboxylic acid	ChEBI
alpha-Picolinic acid	ChEBI
alpha-Pyridinecarboxylic acid	ChEBI
O-Pyridinecarboxylic acid	ChEBI
PYRIDINE-2-carboxylIC ACID	ChEBI
2-Picolinate	Generator
2-Pyridinecarboxylate	Generator
a-Picolinate	Generator
a-Picolinic acid	Generator
alpha-Picolinate	Generator
Α-picolinate	Generator
Α-picolinic acid	Generator
a-Pyridinecarboxylate	Generator
a-Pyridinecarboxylic acid	Generator
alpha-Pyridinecarboxylate	Generator
Α-pyridinecarboxylate	Generator
Α-pyridinecarboxylic acid	Generator
O-Pyridinecarboxylate	Generator
PYRIDINE-2-carboxylate	Generator
Picolinate	Generator
2-Methoxy-5-aminopyridine	HMDB
4,5-Dehydropipecolic acid	HMDB
5-amino-2-Fluoropyridine	HMDB
5-amino-2-Methoxypyridine	HMDB
5-amino-2-Pyridinecarboxylic acid	HMDB
5-Aminopicolinic acid	HMDB
5-Aminopyridine-2-carboxylic acid	HMDB
6-Methoxy-pyridin-3-ylamine	HMDB
Acide picolique	HMDB
L-Baikiain	HMDB
Phenyl-(2-pyridyl)acetonitrile	HMDB
PLA	HMDB
Pyridine-carboxylique-2	HMDB
Pyridinecarboxylic acid-(2)	HMDB
Iron(III) picolinate	MeSH, HMDB
Zinc picolinate	MeSH, HMDB
Picolinic acid, sodium salt	MeSH, HMDB
2-Pyridine carboxylic acid	MeSH, HMDB
Calcium dipicolinate trihydrate	MeSH, HMDB
Picolinic acid, hydrochloride	MeSH, HMDB
Chromium picolinate	MeSH, HMDB

Chemical Formula

C₆H₅NO₂

Average Molecular Weight

123.1094

Monoisotopic Molecular Weight

123.032028409

IUPAC Name

pyridine-2-carboxylic acid

Traditional Name

picolinic acid

CAS Registry Number

98-98-6

SMILES

OC(=O)C1=CC=CC=N1

InChI Identifier

InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)

InChI Key

SIOXPEMLGUPBBT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Pyridinecarboxylic acids

Alternative Parents

Substituents

Pyridine carboxylic acid
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
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyridinemonocarboxylic acid (CHEBI:28747 )
Piperidine alkaloids (C10164 )

Ontology

Status

Detected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	136.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	960 mg/mL at 20 °C	Not Available
LogP	0.72	HANSCH,C ET AL. (1995)

Predicted Properties

Property	Value	Source
logP	0.22	ALOGPS
logP	-0.65	ChemAxon
logS	-0.3	ALOGPS
pKa (Strongest Acidic)	1	ChemAxon
pKa (Strongest Basic)	5.52	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	1	ChemAxon
Refractivity	30.79 m³·mol⁻¹	ChemAxon
Polarizability	11.38 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-001r-0900000000-3d42fed18a7170ac902c	View in MoNA
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-005i-4900000000-ceebd42c8dcc23fdf3e4	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0fb9-9000000000-bab2bcb7bd27b0be1f51	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-001r-0900000000-3d42fed18a7170ac902c	View in MoNA
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-005i-4900000000-ceebd42c8dcc23fdf3e4	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-001r-0900000000-7276adde2578b546a8f2	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05i0-9400000000-7356d3453f3427cc9d89	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-05fr-9500000000-5d9f84aec4ab264b04db	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0adi-3900000000-7fac959b15471dc94406	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-004i-9000000000-0e912cf3a3db8f8ee5df	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0fb9-9000000000-6d29f5dc4ddc1bb1adb5	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (MX-1303) , Positive	splash10-0fb9-9000000000-bab2bcb7bd27b0be1f51	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-05fr-0900000000-e169ce1e815eac2ad211	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-056s-9500000000-cd5fe946f692da4957ca	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-004i-9000000000-927c599edd5deaf854f0	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-004i-9000000000-1d63eb2db32cd991a084	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-004i-9000000000-219a58c586353210f1a3	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00di-0900000000-fe37c7a3e725d6a622fd	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-05fs-4900000000-b85a7afe0ba03853cfbf	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-05fr-0900000000-59ec49f98e7a39b33252	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-056s-9500000000-cd5fe946f692da4957ca	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-9000000000-927c599edd5deaf854f0	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-9000000000-1d63eb2db32cd991a084	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-9000000000-219a58c586353210f1a3	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-00di-3900000000-9fd4a6ac15261e2c8d8e	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-02t9-9600000000-bc378bb03dd26ace9a39	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-fe37c7a3e725d6a622fd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-b09ed1d66b009b4624ee	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-a4d3409ab064e87942a9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9000000000-ddbf2ed02e3b712aca5d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-2900000000-7de5e81309a53ea848ef	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-8900000000-0143384039159388b6eb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-85d472523e404d49ec06	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Mammary Gland
Prostate Tissue

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Mammary Gland	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details
Mammary Gland	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details
Prostate Tissue	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details