MiMeDB: Showing metabocard for 3-Hydroxypyridine (MMDBc0000692)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:52:51 UTC

Update Date

2022-08-31 06:11:04 UTC

MiMeDB ID

MMDBc0000692

Metabolite Identification

Common Name

3-Hydroxypyridine

Description

3-pyridinol, also known as 3-hydroxypyridine, belongs to the class of organic compounds known as hydroxypyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a hydroxyl group. 3-pyridinol is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Hydroxypyridine	ChEBI
3-Pyridol	ChEBI
beta-Hydroxypyridine	ChEBI
m-Hydroxypyridine	ChEBI
b-Hydroxypyridine	Generator
Β-hydroxypyridine	Generator
3-Hydroxypyridine hydrochloride	MeSH
3-Hydroxypyridine isomer	MeSH
3-Hydroxypyridine, silver (1+) salt	MeSH
3-Hydroxypyridinium	MeSH
3-Hydroxypyridine, sodium salt	MeSH

Chemical Formula

C₅H₅NO

Average Molecular Weight

95.0993

Monoisotopic Molecular Weight

95.037113787

IUPAC Name

pyridin-3-ol

Traditional Name

3-hydroxypyridine

CAS Registry Number

Not Available

SMILES

OC1=CN=CC=C1

InChI Identifier

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

InChI Key

GRFNBEZIAWKNCO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxypyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydroxypyridines

Direct Parent

Hydroxypyridines

Alternative Parents

Substituents

Hydroxypyridine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD-12318 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	504 g/L	ALOGPS
logP	0.08	ALOGPS
logP	0.45	ChemAxon
logS	0.72	ALOGPS
pKa (Strongest Acidic)	9.16	ChemAxon
pKa (Strongest Basic)	5.26	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	25.88 m³·mol⁻¹	ChemAxon
Polarizability	9.16 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-0udi-1900000000-55a0bb1f48fa5dbd6c0d	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0udi-0900000000-ae455aaec9a18118d343	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9000000000-71f6fd13a9e618d3a71d	2017-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0006-9000000000-a0045ef07dcad8ca518a	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0006-9000000000-1d2f78b9120e338fe6ed	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0002-9000000000-6d1b65041e727d759e65	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0002-9000000000-f7757d1c987389d87849	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0002-9000000000-a0523e15de8c86466db5	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-151c55ab4b654cff8566	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-25a0cd8b96bc2074ed97	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9000000000-b701a5652fc1f93524f9	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-f1e50943a998be77c6a1	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-21aa66e9faccf65bc56a	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000f-9000000000-eb7d871aec1372327606	2016-08-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Bacteroidetes	1	Human Feces	Indirect association between microbiota composition and metabolites measured in host biospecimen
	Firmicutes	2		Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0062033

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD-12318

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7971

PDB ID

Not Available

ChEBI ID

87440

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Volchegorskii IA, Miroshnichenko IY, Rassokhina LM, Faizullin RM, Malkin MP, Pryakhina KE, Kalugina AV: Comparative analysis of the anxiolytic effects of 3-hydroxypyridine and succinic acid derivatives. Bull Exp Biol Med. 2015 Apr;158(6):756-61. doi: 10.1007/s10517-015-2855-3. Epub 2015 Apr 21. [PubMed:25894772 ]

Showing metabocard for 3-Hydroxypyridine (MMDBc0000692)

MOL for #<Metabolite:0x000055b76dca3ee0>

3D MOL for #<Metabolite:0x000055b76dca3ee0>

3D SDF for #<Metabolite:0x000055b76dca3ee0>

3D-SDF for #<Metabolite:0x000055b76dca3ee0>

PDB for #<Metabolite:0x000055b76dca3ee0>

3D PDB for #<Metabolite:0x000055b76dca3ee0>

SMILES for #<Metabolite:0x000055b76dca3ee0>

INCHI for #<Metabolite:0x000055b76dca3ee0>

Structure for #<Metabolite:0x000055b76dca3ee0>

3D Structure for #<Metabolite:0x000055b76dca3ee0>