Showing metabocard for 3-Phenylbutyric acid (BMDB0001955)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:49:04 UTC
Update Date2020-04-22 15:09:09 UTC
BMDB IDBMDB0001955
Secondary Accession Numbers
  • BMDB01955
Metabolite Identification
Common Name3-Phenylbutyric acid
Description3-Phenylbutyric acid, also known as (RS)-3-phenylbutanoate or 3-phenylbutyrate, belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. 3-Phenylbutyric acid is a weakly acidic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-PhenylbutyrateGenerator
3-Phenylbutiric acidHMDB
3-PhenylbutirateHMDB
(RS)-3-PhenylbutanoateHMDB
(RS)-3-Phenylbutanoic acidHMDB
3-PhenylbutanoateHMDB
3-Phenylbutanoic acidHMDB
b-MethylbenzenepropanoateHMDB
b-Methylbenzenepropanoic acidHMDB
b-MethylhydrocinnamateHMDB
b-Methylhydrocinnamic acidHMDB
b-Phenyl-N-butyrateHMDB
b-Phenyl-N-butyric acidHMDB
b-PhenylbutyrateHMDB
b-Phenylbutyric acidHMDB
beta-MethylbenzenepropanoateHMDB
beta-Methylbenzenepropanoic acidHMDB
beta-MethylhydrocinnamateHMDB
beta-Methylhydrocinnamic acidHMDB
beta-Phenyl-N-butyrateHMDB
beta-Phenyl-N-butyric acidHMDB
beta-PhenylbutyrateHMDB
beta-Phenylbutyric acidHMDB
3-PBHMDB
3-Phenylbutyric acidMeSH
Chemical FormulaC10H12O2
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
IUPAC Name3-phenylbutanoic acid
Traditional Nameβ-phenylbutyric acid
CAS Registry Number4593-90-2
SMILES
CC(CC(O)=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
InChI KeyZZEWMYILWXCRHZ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassPhenylpropanoic acids
Sub ClassNot Available
Direct ParentPhenylpropanoic acids
Alternative Parents
Substituents
  • 3-phenylpropanoic-acid
  • Benzenoid
  • Monocyclic benzene moiety
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point39 - 37 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.18HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
logP2.47ALOGPS
logP2.34ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)4.79ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.52 m³·mol⁻¹ChemAxon
Polarizability17.48 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0001955
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022762
KNApSAcK IDNot Available
Chemspider ID19513
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSodium phenylbutyrate
METLIN ID6399
PubChem Compound20724
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available