Showing metabocard for 2-Hydroxypyridine (BMDB0063662)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-02-10 19:45:19 UTC
Update Date2020-05-05 18:40:43 UTC
BMDB IDBMDB0063662
Secondary Accession Numbers
  • BMDB63662
Metabolite Identification
Common Name2-Hydroxypyridine
Description2-Hydroxypyridine, also known as 2-pyridinol or alpha -pyridone, belongs to the class of organic compounds known as pyridinones. Pyridinones are compounds containing a pyridine ring, which bears a ketone. Based on a literature review a significant number of articles have been published on 2-Hydroxypyridine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-PyridinolChEBI
2-PyridoneChEBI
1-Hydroxy-2-pyridineHMDB
1H-Pyridin-2-oneHMDB
2(1H)-PyridinoneHMDB
2(1H)-PyridoneHMDB
2-OxopyridineHMDB
2-Pyridinol (acd/name 4.0)HMDB
2-PyridinoneHMDB
2-PyridolHMDB
alpha -PyridoneHMDB
alpha-PyridoneHMDB
Pyridin-2-olHMDB
Pyridone-2HMDB
2-Hydroxypyridine sodium saltHMDB
2-HydroxypyridineChEBI
Chemical FormulaC5H5NO
Average Molecular Weight95.0993
Monoisotopic Molecular Weight95.037113787
IUPAC Namepyridin-2-ol
Traditional Name2-pyridone
CAS Registry NumberNot Available
SMILES
OC1=CC=CC=N1
InChI Identifier
InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
InChI KeyUBQKCCHYAOITMY-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHydropyridines
Direct ParentPyridinones
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 FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.64ALOGPS
logP1.05ChemAxon
logS0.53ALOGPS
pKa (Strongest Acidic)11.7ChemAxon
pKa (Strongest Basic)2.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area33.12 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.2 m³·mol⁻¹ChemAxon
Polarizability9.2 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-0udi-3900000000-b326651e42bb0bf10eb3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kk-9000000000-7be5bb43b8d4efeef612View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kk-9000000000-4cb62ee57ab731935093View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-0900000000-1fea7566ea893b73b6e3View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udi-0900000000-37b117ff3df14c4ed231View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0udi-3900000000-b326651e42bb0bf10eb3View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udi-1900000000-60c99c3a6b3cc2dbbd58View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-747619743b9601520a0bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0g4j-9300000000-8e2875030fc14961b6c9View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0002-9000000000-a20818a6a8c5a2948508View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0002-9000000000-7853818b4dc566322716View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-004i-9000000000-3317c4817eb06b84cef9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-004i-9000000000-4dcaf228edc375029273View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0ufr-9000000000-93805bd9f23cf0a64c91View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0002-9000000000-91777761a571b56d86bfView in MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0002-9000000000-b5b4d0e3bdff2481efd2View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-8f91f1101787270f55f4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0ufr-9000000000-90711bd4fe302f6ae169View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-0002-9000000000-71b01ad27cb7ef8d9e9eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-0002-9000000000-c0e392a7ffac70c81b35View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-de8294e223c7341658ffView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0002-9000000000-9fbb1245dc9d8924e752View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0002-9000000000-a3227b123546b7fdb4acView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0ufr-9000000000-bc4db4bbb9e44e11e0d1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-004i-9000000000-daefc815bc8445750297View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-4762afadc4bf6bdb3a12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-86eb4b2aaf718cf7c8b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-9000000000-ccdf3d44f5fd3066c5d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-59655b6363844bc20812View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-c41c99c1ebc3e63b5d08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-edd999653de0dddfb7d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-01955f993bd759635550View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f6t-9000000000-f0c40fc1f91854c2820fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-2c6103dab5a100099688View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Liver
  • Mammary Gland
  • Urine
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Mammary GlandDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Mammary GlandDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0013751
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112195
KNApSAcK IDC00007405
Chemspider ID8537
KEGG Compound IDC02502
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Pyridone
METLIN IDNot Available
PubChem Compound8871
PDB IDNot Available
ChEBI ID16540
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available