Showing metabocard for 2-Phenylpropionate (BMDB0011743)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:23:54 UTC
Update Date2020-04-22 15:46:16 UTC
BMDB IDBMDB0011743
Secondary Accession Numbers
  • BMDB11743
Metabolite Identification
Common Name2-Phenylpropionate
Description2-Phenylpropionate, also known as (+-)-hydratropasaeure or (+-)-hydratropic acid, 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. 2-Phenylpropionate is a weakly acidic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(+-)-HydratropasaeureChEBI
(+-)-Hydratropic acidChEBI
2-Phenylpropionic acidChEBI
alpha-Methylbenzeneacetic acidChEBI
alpha-Methylphenylacetic acidChEBI
alpha-Phenylpropionic acidChEBI
HydratropasaeureChEBI
(+-)-HydratropateGenerator
a-MethylbenzeneacetateGenerator
a-Methylbenzeneacetic acidGenerator
alpha-MethylbenzeneacetateGenerator
Α-methylbenzeneacetateGenerator
Α-methylbenzeneacetic acidGenerator
a-MethylphenylacetateGenerator
a-Methylphenylacetic acidGenerator
alpha-MethylphenylacetateGenerator
Α-methylphenylacetateGenerator
Α-methylphenylacetic acidGenerator
a-PhenylpropionateGenerator
a-Phenylpropionic acidGenerator
alpha-PhenylpropionateGenerator
Α-phenylpropionateGenerator
Α-phenylpropionic acidGenerator
2-PhenylpropanoateHMDB
2-Phenylpropanoic acidHMDB
alpha-PhenylpropioateHMDB
alpha-Phenylpropioic acidHMDB
Hydratropic acidHMDB
PhenylpropionateHMDB
Hydratropic acid, (R)-isomerHMDB
Hydratropic acid, (+-)-isomerHMDB
Hydratropic acid, (S)-isomerHMDB
HydratropateHMDB
2-PhenylpropionateGenerator
Chemical FormulaC9H10O2
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
IUPAC Name2-phenylpropanoic acid
Traditional Name2-phenylpropionic acid
CAS Registry Number492-37-5
SMILES
CC(C(O)=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
InChI KeyYPGCWEMNNLXISK-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
  • 2-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 Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.17ALOGPS
logP2.15ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)4.59ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.94 m³·mol⁻¹ChemAxon
Polarizability15.77 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 IDHMDB0011743
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028418
KNApSAcK IDNot Available
Chemspider ID9874
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhenylpropanoic acid
METLIN IDNot Available
PubChem Compound10296
PDB IDNot Available
ChEBI ID48526
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available