MiMeDB: Showing metabocard for 2-Methylhippuric acid (MMDBc0049610)

Microbial

Human

Co-metabolite

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:37:59 UTC

Update Date

2025-09-17 19:36:29 UTC

Metabolite ID

MMDBc0049610

Metabolite Identification

Common Name

2-Methylhippuric acid

Description

2-Methylhippuric acid, also known as N-(O-toluoyl)glycine or O-toluric acid, belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. An N-acylglycine that is the ortho-methyl derivative of hippuric acid. 2-Methylhippuric acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2-Methylhippuric acid has been detected, but not quantified in, milk (cow). This could make 2-methylhippuric acid a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(O-Toluoyl)glycine	ChEBI
O-Toluric acid	ChEBI
O-Tolate	Generator
O-Tolic acid	Generator
2-Methylhippate	Generator
2-Methylhippic acid	Generator
N-(2-Methylbenzoyl)-glycine	HMDB
N-(2-Methylbenzoyl)glycine	HMDB
N-(Methylbenzoyl)-glycine	HMDB
N-(Methylbenzoyl)glycine	HMDB
N-(O-Toluoyl)-glycine	HMDB
O-Methylhippuric acid	HMDB
Ortho-methylhippuric acid	HMDB
O-Methylhippate	HMDB
O-Methylhippic acid	HMDB
2-Methylhippuric acid	ChEBI

Molecular Formula

C₁₀H₁₁NO₃

Average Mass

193.1992

Monoisotopic Mass

193.073893223

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

42013-20-7

SMILES

Not Available

InChI Identifier

InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)

InChI Key

YOEBAVRJHRCKRE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hippuric acids

Alternative Parents

Substituents

Hippuric acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
O-toluamide
Toluamide
Benzoyl
Toluene
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

N-acylglycine (CHEBI:68455 )

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

Not Available

Biospecimen Locations

Feces
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

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

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	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified							HMDB
Human Urine	Detected and Quantified	12.0	1.5	umol/mmol creatinine	Adult (>18 years old)	Female	Normal	HMDB	1912696
Human Urine	Detected and Quantified	7.0	1.5	umol/mmol creatinine	Adult (>18 years old)	Male	Normal	HMDB	1912696

External Links

HMDB ID

HMDB0011723

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028406

KNApSAcK ID

Not Available

Chemspider ID

82742

KEGG Compound ID

C01586

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methylhippuric acid

METLIN ID

Not Available

PubChem Compound

91637

PDB ID

Not Available

ChEBI ID

68455

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Sakai T: [Studies on the evaluation of exposure to industrial chemicals]. Sangyo Eiseigaku Zasshi. 1996 May;38(3):119-37. [PubMed:8689499 ]
Koistinen VM (2019). Publications of the University of Eastern Finland. Dissertations in Health Sciences., no 510. University of Eastern Finland.

Showing metabocard for 2-Methylhippuric acid (MMDBc0049610)

MOL for #<Metabolite:0x00007f9acc3323b8>

3D MOL for #<Metabolite:0x00007f9acc3323b8>

3D SDF for #<Metabolite:0x00007f9acc3323b8>

3D-SDF for #<Metabolite:0x00007f9acc3323b8>

PDB for #<Metabolite:0x00007f9acc3323b8>

3D PDB for #<Metabolite:0x00007f9acc3323b8>

SMILES for #<Metabolite:0x00007f9acc3323b8>

INCHI for #<Metabolite:0x00007f9acc3323b8>

Structure for #<Metabolite:0x00007f9acc3323b8>

3D Structure for #<Metabolite:0x00007f9acc3323b8>