Bovine Metabolome Database: Showing metabocard for 2-Phenylpropionate (BMDB0011743)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:23:54 UTC

Update Date

2020-04-22 15:46:16 UTC

BMDB ID

BMDB0011743

Secondary Accession Numbers

BMDB11743

Metabolite Identification

Common Name

2-Phenylpropionate

Description

2-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

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+-)-Hydratropasaeure	ChEBI
(+-)-Hydratropic acid	ChEBI
2-Phenylpropionic acid	ChEBI
alpha-Methylbenzeneacetic acid	ChEBI
alpha-Methylphenylacetic acid	ChEBI
alpha-Phenylpropionic acid	ChEBI
Hydratropasaeure	ChEBI
(+-)-Hydratropate	Generator
a-Methylbenzeneacetate	Generator
a-Methylbenzeneacetic acid	Generator
alpha-Methylbenzeneacetate	Generator
Α-methylbenzeneacetate	Generator
Α-methylbenzeneacetic acid	Generator
a-Methylphenylacetate	Generator
a-Methylphenylacetic acid	Generator
alpha-Methylphenylacetate	Generator
Α-methylphenylacetate	Generator
Α-methylphenylacetic acid	Generator
a-Phenylpropionate	Generator
a-Phenylpropionic acid	Generator
alpha-Phenylpropionate	Generator
Α-phenylpropionate	Generator
Α-phenylpropionic acid	Generator
2-Phenylpropanoate	HMDB
2-Phenylpropanoic acid	HMDB
alpha-Phenylpropioate	HMDB
alpha-Phenylpropioic acid	HMDB
Hydratropic acid	HMDB
Phenylpropionate	HMDB
Hydratropic acid, (R)-isomer	HMDB
Hydratropic acid, (+-)-isomer	HMDB
Hydratropic acid, (S)-isomer	HMDB
Hydratropate	HMDB
2-Phenylpropionate	Generator

Chemical Formula

C₉H₁₀O₂

Average Molecular Weight

150.1745

Monoisotopic Molecular Weight

150.068079564

IUPAC Name

2-phenylpropanoic acid

Traditional Name

2-phenylpropionic acid

CAS Registry Number

492-37-5

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 Key

YPGCWEMNNLXISK-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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic 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 Framework

Aromatic homomonocyclic compounds

External Descriptors

2-arylpropionic acid (CHEBI:48526 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cell membrane
Membrane

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.17	ALOGPS
logP	2.15	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	4.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	41.94 m³·mol⁻¹	ChemAxon
Polarizability	15.77 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0zfr-0941000000-2f10a7e26d01d9e7085d	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0zfr-0941000000-2f10a7e26d01d9e7085d	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pb9-5900000000-05490efdd6c98b3ce82a	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0ab9-9600000000-26dae48b72bfc2ca9759	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, negative	splash10-0002-0900000000-e53ef142c9412380df55	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, negative	splash10-0002-0900000000-29c3d5fe28bb9f6c40d1	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, negative	splash10-0002-0900000000-82af54e1d6af45e429c4	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - n/a 10V, negative	splash10-0a4i-0900000000-a7098d20de07020e2231	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-0a4i-0900000000-075f367a42fbc6896448	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-0a4i-1900000000-2ed09d6fc9f1aabaabf1	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, positive	splash10-0a4i-3900000000-8527a4a6e8ee0bdee379	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-0a6r-5900000000-91464b7282caefce7c57	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, positive	splash10-0a6r-8900000000-6af8501efd3a96528757	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 8V, positive	splash10-056r-9700000000-da767035d624aa0474e2	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 9V, positive	splash10-0zi0-9400000000-7f0b4bb235bff9727a2b	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - n/a 10V, positive	splash10-004i-9000000000-dc545560bfc652d6c759	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-664100ae6aaf810f1867	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-1900000000-be2ddda93cd5e199df44	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pdi-9700000000-e4fa8c169fd74948e53c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-07dca2cefa0ac465cc86	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4j-1900000000-e6c60c33501a07cbc77d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9400000000-378acac48334d166eee5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-6b3d4e1b557147f63827	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1900000000-930ae846bea291d5ca18	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9300000000-beef29c8d5993e4d6c70	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-3900000000-c17d7c6430ffec5df705	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9300000000-a46351f80403da280fae	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-1ab829396e40b06657d7	View in MoNA
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Cell membrane
Membrane

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0011743

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028418

KNApSAcK ID

Not Available

Chemspider ID

9874

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Phenylpropanoic acid

METLIN ID

Not Available

PubChem Compound

10296

PDB ID

Not Available

ChEBI ID

48526

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 2-Phenylpropionate (BMDB0011743)

Structure for BMDB0011743 (2-Phenylpropionate)