MiMeDB: Showing metabocard for beta-alaninamide (MMDBc0055742)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:03:56 UTC

Update Date

2022-08-12 20:09:27 UTC

Metabolite ID

MMDBc0055742

Metabolite Identification

Common Name

beta-alaninamide

Description

beta-alaninium amide, also known as β-alaninamide, belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review very few articles have been published on beta-alaninium amide.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Carbamoylethan-1-aminium	ChEBI
beta-Alaninamide	ChEBI
b-Alaninamide	Generator
Β-alaninamide	Generator
b-Alaninium amide	Generator
Β-alaninium amide	Generator

Molecular Formula

C₃H₉N₂O

Average Mass

89.117

Monoisotopic Mass

89.070939338

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C3H8N2O/c4-2-1-3(5)6/h1-2,4H2,(H2,5,6)/p+1

InChI Key

RSDOASZYYCOXIB-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Carboxamide group
Primary carboxylic acid amide
Amine
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ammonium ion (CHEBI:58918 )

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

Not Available

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	Proteobacteria	1	Human feces

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26331437

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25203529

PDB ID

Not Available

ChEBI ID

58918

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for beta-alaninamide (MMDBc0055742)

MOL for #<Metabolite:0x00007f12407a8dd0>

3D MOL for #<Metabolite:0x00007f12407a8dd0>

3D SDF for #<Metabolite:0x00007f12407a8dd0>

3D-SDF for #<Metabolite:0x00007f12407a8dd0>

PDB for #<Metabolite:0x00007f12407a8dd0>

3D PDB for #<Metabolite:0x00007f12407a8dd0>

SMILES for #<Metabolite:0x00007f12407a8dd0>

INCHI for #<Metabolite:0x00007f12407a8dd0>

Structure for #<Metabolite:0x00007f12407a8dd0>

3D Structure for #<Metabolite:0x00007f12407a8dd0>