Showing metabocard for 4-Hydroxy-4-(3-pyridyl)-butanoic acid (BMDB0001119)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:41:18 UTC
Update Date2020-04-22 15:06:44 UTC
BMDB IDBMDB0001119
Secondary Accession Numbers
  • BMDB01119
Metabolite Identification
Common Name4-Hydroxy-4-(3-pyridyl)-butanoic acid
Description4-Hydroxy-4-(3-pyridyl)-butanoic acid, also known as 4-HOPC4a, 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. Based on a literature review very few articles have been published on 4-Hydroxy-4-(3-pyridyl)-butanoic acid.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4-Hydroxy-4-(3-pyridyl)-butanoateGenerator
4-HOPC4aMeSH
4-Hydroxy-4-(3-pyridyl)butanoic acidMeSH
4-Hydroxy-4-(3-pyridyl)butyric acidMeSH
4-(3-Pyridyl)-4-hydroxybutyrateHMDB
4-(3-Pyridyl)-4-hydroxybutyric acidHMDB
gamma-(3-Pyridyl)-gamma-hydroxybutyrateHMDB
gamma-(3-Pyridyl)-gamma-hydroxybutyric acidHMDB
g-Hydroxy-3-pyridinebutanoateGenerator, HMDB
g-Hydroxy-3-pyridinebutanoic acidGenerator, HMDB
gamma-Hydroxy-3-pyridinebutanoic acidGenerator, HMDB
Γ-hydroxy-3-pyridinebutanoateGenerator, HMDB
Γ-hydroxy-3-pyridinebutanoic acidGenerator, HMDB
Chemical FormulaC9H11NO3
Average Molecular Weight181.1885
Monoisotopic Molecular Weight181.073893223
IUPAC Name4-hydroxy-4-(pyridin-3-yl)butanoic acid
Traditional Name4-hydroxy-4-(pyridin-3-yl)butanoic acid
CAS Registry Number15569-97-8
SMILES
OC(CCC(O)=O)C1=CC=CN=C1
InChI Identifier
InChI=1S/C9H11NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2,(H,12,13)
InChI KeySTZOZPPVGWNSMC-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Pyridine
  • Heteroaromatic compound
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Aromatic alcohol
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.16ALOGPS
logP-0.8ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)3.84ChemAxon
pKa (Strongest Basic)4.77ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area70.42 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity45.93 m³·mol⁻¹ChemAxon
Polarizability18.13 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-8900000000-922b4a2d74bb5853c4ccView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-001i-5941000000-604bb95093f659607763View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-884b2c77d4eb482a5e9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0911-2900000000-477fb85120d3bd9fa9f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9800000000-1fd6a4cb1c9620d87ee7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-3118f3289464289a1b48View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03e9-2900000000-c3a45a041242032b8cfaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6u-9100000000-a3ce1ca9685db3761029View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01u0-6900000000-cba62702a4400f3a45e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6u-9000000000-9ff471f02ef00a89ce11View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-4117ca3b0451507972bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-0900000000-7bf49b0b3a84b69c3bc0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-008j-3900000000-5d9edf48cb5667a378eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lu-9400000000-a03fd1b882cfbaead518View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0001119
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022433
KNApSAcK IDNot Available
Chemspider ID425
KEGG Compound IDC19579
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6015
PubChem Compound438
PDB IDNot Available
ChEBI ID82573
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available