MiMeDB: Showing metabocard for 2-Phenylpropionate (MMDBc0047995)

Microbial

Animal

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-12-11 00:19:32 UTC

Update Date

2025-09-17 19:36:30 UTC

Metabolite ID

MMDBc0047995

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

Molecular Formula

C₉H₁₀O₂

Average Mass

150.1745

Monoisotopic Mass

150.068079564

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

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 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Urine

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Multistep Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0012748	L-Phenylalanine	Phenylpyruvic acid	Not Available			9687465
MMDBr0012751	Phenylpyruvic acid	2-Phenylpropionate	Not Available			Manually annotated by MiMeDB team

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0012752	L-Phenylalanine	trans-Cinnamic acid	Not Available			Manually annotated by MiMeDB team
MMDBr0012753	trans-Cinnamic acid	2-Phenylpropionate	Not Available			Manually annotated by MiMeDB team

Reaction ID	Precursor	Product	Enzyme	Reference
MMDBr0012748	L-Phenylalanine	Phenylpyruvic acid	Not Available	9687465
MMDBr0012750	Phenylpyruvic acid	D-Phenyllactic acid	Not Available	Manually annotated by MiMeDB team
MMDBr0012755	D-Phenyllactic acid	2-Phenylpropionate	Not Available	Manually annotated by MiMeDB team

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Eosinophilic esophagitis	Slight Increase	Association	Human Urine	HMDB	Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Eosinophilic esophagitis		Association	Human urine	HMDB

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Urine	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22932811
Human Urine	Detected and Quantified	3.615	2.669			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Normal	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Urine	Detected and Quantified	8.826	3.28			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Eosinophilic esophagitis	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Urine	Detected and Quantified	0.048		0.0046	0.092	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Urine	Detected and Quantified	8.826	3.28			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Eosinophilic esophagitis	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Urine	Detected and Quantified	3.615	2.669			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Normal	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Urine	Detected and Quantified	0.048		0.0046	0.092	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Urine	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22932811

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

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

De Costa KS, Black SR, Thomas BF, Burgess JP, Mathews JM: Metabolism and disposition of alpha-methylstyrene in rats. Drug Metab Dispos. 2001 Feb;29(2):166-71. [PubMed:11159807 ]
Beloborodova NV, Khodakova AS, Bairamov IT, Olenin AY: Microbial origin of phenylcarboxylic acids in the human body. Biochemistry (Mosc). 2009 Dec;74(12):1350-5. doi: 10.1134/s0006297909120086. [PubMed:19961416 ]

Showing metabocard for 2-Phenylpropionate (MMDBc0047995)

MOL for #<Metabolite:0x00007f2e53bd8e30>

3D MOL for #<Metabolite:0x00007f2e53bd8e30>

3D SDF for #<Metabolite:0x00007f2e53bd8e30>

3D-SDF for #<Metabolite:0x00007f2e53bd8e30>

PDB for #<Metabolite:0x00007f2e53bd8e30>

3D PDB for #<Metabolite:0x00007f2e53bd8e30>

SMILES for #<Metabolite:0x00007f2e53bd8e30>

INCHI for #<Metabolite:0x00007f2e53bd8e30>

Structure for #<Metabolite:0x00007f2e53bd8e30>

3D Structure for #<Metabolite:0x00007f2e53bd8e30>