MiMeDB: Showing metabocard for N-Methylalanine (MMDBc0000710)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:53:16 UTC

Update Date

2022-08-31 06:11:27 UTC

Metabolite ID

MMDBc0000710

Metabolite Identification

Common Name

N-Methylalanine

Description

N-Methylalanine, also known as (S)-2-methylaminopropanoate or N-methyl-L-alanine, is classified as an alanine or an alanine derivative. Alanines are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-Methylalanine is considered to be soluble (in water) and acidic. (ChemoSummarizer)

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(S)-2-Methylaminopropanoic acid	ChEBI
(S)-2-Methylaminopropanoate	Generator
N-Methylalanine hydrochloride, (DL-ala)-isomer	HMDB
N-Methylalanine, (L-ala)-isomer	HMDB
N-Methylalanine hydrobromide, (L-ala)-isomer	HMDB
N-Methylalanine, (beta-ala)-isomer	HMDB
N-Methylalanine	ChEBI

Molecular Formula

C₄H₉NO₂

Average Mass

103.1198

Monoisotopic Mass

103.063328537

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1

InChI Key

GDFAOVXKHJXLEI-VKHMYHEASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alanine and derivatives

Alternative Parents

Substituents

Alanine or derivatives
Alpha-amino acid
L-alpha-amino acid
Amino acid
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Carbonyl group
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

methyl-L-alanine (CHEBI:17519 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

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
Bacteria	Firmicutes	5	Human feces	Indirect association between microbiota composition and metabolites measured in host biospecimen
Archaea	Euryarchaeota	1	Human feces	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria	Bacteroidetes	1		Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria	Proteobacteria	1
Bacteria/NULL	Proteobacteria	1

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 Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	29808030

External Links

HMDB ID

HMDB0094692

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C02721

BioCyc ID

CPD-298

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5288725

PDB ID

MAA

ChEBI ID

17519

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Kung HF, Wagner C: The enzymatic synthesis of N-methylalanine. Biochim Biophys Acta. 1970 Mar 24;201(3):513-6. doi: 10.1016/0304-4165(70)90177-7. [PubMed:4314464 ]

Showing metabocard for N-Methylalanine (MMDBc0000710)

MOL for #<Metabolite:0x00007f1240a02630>

3D MOL for #<Metabolite:0x00007f1240a02630>

3D SDF for #<Metabolite:0x00007f1240a02630>

3D-SDF for #<Metabolite:0x00007f1240a02630>

PDB for #<Metabolite:0x00007f1240a02630>

3D PDB for #<Metabolite:0x00007f1240a02630>

SMILES for #<Metabolite:0x00007f1240a02630>

INCHI for #<Metabolite:0x00007f1240a02630>

Structure for #<Metabolite:0x00007f1240a02630>

3D Structure for #<Metabolite:0x00007f1240a02630>