Showing Compound 2-Phenylpropionate (FDB028418)

Record Information

Version

1.0

Creation date

2011-09-21 01:39:29 UTC

Update date

2015-10-09 22:33:38 UTC

Primary ID

FDB028418

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Phenylpropionate

Description

2-Phenylpropionate is an intermediate in alpha-Methylstyrene (2-phenylpropylene) metabolism. It was identified in human liver slices in small amounts. It is likely that 2-Phenylpropionate derives from 2-phenylpropionaldehyde, formed from a 1,2-hydride shift during the transfer of active oxygen to the vinyl group, as has been proposed for the cytochrome P450-mediated oxidation of styrene to form phenylacetaldehyde. (PMID: 11159807) [HMDB]

CAS Number

492-37-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(+-)-Hydratropasaeure	ChEBI
(+-)-Hydratropate	Generator
(+-)-Hydratropic acid	ChEBI
(+-)-hydratropic acid	hmdb
2-Phenylpropanoate	HMDB
2-Phenylpropanoic acid	HMDB
2-Phenylpropionate	Generator
2-Phenylpropionic acid	ChEBI
2-Phenylpropionic acid [MeSH: hydratropic acid]	hmdb
a-Methylbenzeneacetate	Generator

Showing 1 to 10 of 43 entries

Predicted Properties

Property	Value	Source
Water Solubility	2.85 g/L	ALOGPS
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	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H10O2

IUPAC name

2-phenylpropanoic acid

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

Isomeric SMILES

CC(C(O)=O)C1=CC=CC=C1

Average Molecular Weight

150.1745

Monoisotopic Molecular Weight

150.068079564

Classification

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

Biofluid and excreta:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2-Phenylpropionate, non-derivatized, GC-MS Spectrum	splash10-0zfr-0941000000-2f10a7e26d01d9e7085d	Spectrum
GC-MS	2-Phenylpropionate, non-derivatized, GC-MS Spectrum	splash10-0zfr-0941000000-2f10a7e26d01d9e7085d	Spectrum
Predicted GC-MS	2-Phenylpropionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0pb9-5900000000-05490efdd6c98b3ce82a	Spectrum
Predicted GC-MS	2-Phenylpropionate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ab9-9600000000-26dae48b72bfc2ca9759	Spectrum
Predicted GC-MS	2-Phenylpropionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, negative	splash10-0002-0900000000-e53ef142c9412380df55	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, negative	splash10-0002-0900000000-29c3d5fe28bb9f6c40d1	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, negative	splash10-0002-0900000000-82af54e1d6af45e429c4	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 10V, negative	splash10-0a4i-0900000000-a7098d20de07020e2231	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-0a4i-0900000000-075f367a42fbc6896448	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-0a4i-1900000000-2ed09d6fc9f1aabaabf1	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, positive	splash10-0a4i-3900000000-8527a4a6e8ee0bdee379	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-0a6r-5900000000-91464b7282caefce7c57	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, positive	splash10-0a6r-8900000000-6af8501efd3a96528757	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 8V, positive	splash10-056r-9700000000-da767035d624aa0474e2	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 9V, positive	splash10-0zi0-9400000000-7f0b4bb235bff9727a2b	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 10V, positive	splash10-004i-9000000000-dc545560bfc652d6c759	2020-07-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-664100ae6aaf810f1867	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-1900000000-be2ddda93cd5e199df44	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pdi-9700000000-e4fa8c169fd74948e53c	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-07dca2cefa0ac465cc86	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4j-1900000000-e6c60c33501a07cbc77d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9400000000-378acac48334d166eee5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-6b3d4e1b557147f63827	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1900000000-930ae846bea291d5ca18	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9300000000-beef29c8d5993e4d6c70	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-3900000000-c17d7c6430ffec5df705	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9300000000-a46351f80403da280fae	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-1ab829396e40b06657d7	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

9874

ChEMBL ID

CHEMBL370925

KEGG Compound ID

Not Available

Pubchem Compound ID

10296

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB11743

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 2-Phenylpropionate (FDB028418)

Structure for FDB028418 (2-Phenylpropionate)