Livestock Metabolome Database: Showing metabocard for 2-Hydroxypyridine (LMDB00642)

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-07-13 19:54:28 UTC

Update Date

2016-07-20 21:02:21 UTC

Lmdb

LMDB00642

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Hydroxypyridine

Description

(NMR-spectroscopy is a slow method, high resolution IR-spectroscopy in solvent is difficult, the broad absorption in UV-spectroscopy makes it hard to discriminate 3 and more very similar molecules). 2-Pyridone is an organic compound with the formula C5H4NH(O). This colourless crystalline solid is used in peptide synthesis. It is well known to form hydrogen bonded structures somewhat related to the base-pairing mechanism found in RNA and DNA. It is also a classic case of a molecule that exists as tautomers. Some publications only focus one of the two possible patterns, and neglect the influence of the other. For example, to calculation of the energy difference of the two tautomers in a non-polar solution will lead to a wrong result if a large quantity of the substance is on the side of the dimer in an equilibrium. The direct tautomerisation is not energetically favoured, but a dimerisation followed by a double proton transfer and dissociation of the dimer is a self catalytic path from one tautomer to the other. Protic solvents also mediate the proton transfer during the tautomerisation.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Pyridinol	ChEBI
2-Pyridone	ChEBI
1-Hydroxy-2-pyridine	HMDB
1H-Pyridin-2-one	HMDB
2(1H)-Pyridinone	HMDB
2(1H)-Pyridone	HMDB
2-Oxopyridine	HMDB
2-Pyridinol (acd/name 4.0)	HMDB
2-Pyridinone	HMDB
2-Pyridol	HMDB
alpha -Pyridone	HMDB
alpha-Pyridone	HMDB
Pyridin-2-ol	HMDB
Pyridone-2	HMDB
2-Hydroxypyridine sodium salt	HMDB
2-Hydroxypyridine	ChEBI

Chemical Formula

C₅H₅NO

Average Molecular Weight

95.0993

Monoisotopic Molecular Weight

95.037113787

IUPAC Name

pyridin-2-ol

Traditional Name

2-pyridone

CAS Registry Number

142-08-5

SMILES

OC1=CC=CC=N1

InChI Identifier

InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)

InChI Key

UBQKCCHYAOITMY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyridinones. Pyridinones are compounds containing a pyridine ring, which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Pyridinones

Alternative Parents

Substituents

Pyridinone
Dihydropyridine
Heteroaromatic compound
Lactam
Azacycle
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

monohydroxypyridine (CHEBI:16540 )
a small molecule (2-HYDROXYPYRIDINE )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	0.64	ALOGPS
logP	1.05	ChemAxon
logS	0.53	ALOGPS
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	2.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	33.12 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	26.2 m³·mol⁻¹	ChemAxon
Polarizability	9.2 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	View
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-0udi-3900000000-b326651e42bb0bf10eb3	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kk-9000000000-7be5bb43b8d4efeef612	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kk-9000000000-4cb62ee57ab731935093	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-0900000000-1fea7566ea893b73b6e3	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0udi-0900000000-37b117ff3df14c4ed231	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0udi-3900000000-b326651e42bb0bf10eb3	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0udi-1900000000-60c99c3a6b3cc2dbbd58	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9000000000-747619743b9601520a0b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0g4j-9300000000-8e2875030fc14961b6c9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0002-9000000000-a20818a6a8c5a2948508	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0002-9000000000-7853818b4dc566322716	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-9000000000-3317c4817eb06b84cef9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-9000000000-4dcaf228edc375029273	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0ufr-9000000000-93805bd9f23cf0a64c91	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0002-9000000000-91777761a571b56d86bf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0002-9000000000-b5b4d0e3bdff2481efd2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-8f91f1101787270f55f4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0ufr-9000000000-90711bd4fe302f6ae169	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0002-9000000000-71b01ad27cb7ef8d9e9e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0002-9000000000-c0e392a7ffac70c81b35	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-de8294e223c7341658ff	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0002-9000000000-9fbb1245dc9d8924e752	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0002-9000000000-a3227b123546b7fdb4ac	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0ufr-9000000000-bc4db4bbb9e44e11e0d1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-004i-9000000000-daefc815bc8445750297	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-4762afadc4bf6bdb3a12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-86eb4b2aaf718cf7c8b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-9000000000-ccdf3d44f5fd3066c5d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-59655b6363844bc20812	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-c41c99c1ebc3e63b5d08	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-edd999653de0dddfb7d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-01955f993bd759635550	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f6t-9000000000-f0c40fc1f91854c2820f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9000000000-2c6103dab5a100099688	Spectrum