MiMeDB: Showing metabocard for N-Carbamoylalanine (MMDBc0000812)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2020-12-10 22:03:35 UTC

Update Date

2025-10-07 16:04:22 UTC

Metabolite ID

MMDBc0000812

Metabolite Identification

Common Name

N-Carbamoylalanine

Description

N-Carbamoylalanine is a member of the amino acid class and serves as a metabolite in various biochemical pathways. Its chemical structure features an alanine backbone with a carbamoyl group attached to the nitrogen atom, which influences its reactivity and interactions within biological systems. N-Carbamoylalanine is involved in metabolic processes that contribute to the regulation of nitrogen metabolism and amino acid synthesis. Additionally, it has been linked to the modulation of certain metabolic disorders; for instance, elevated levels of N-Carbamoylalanine, along with other metabolites such as 5 alpha-androstan-3 beta, 17 alpha-diol disulfate and Pantoate, have been associated with a decreased risk of gout, indicating its potential role in purine metabolism and inflammation pathways (PMID:39310120 ). Understanding the chemical properties and biological roles of N-Carbamoylalanine can provide insights into its function in health and disease, particularly in relation to metabolic syndromes.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Molecular Formula

C₄H₈N₂O₃

Average Mass

132.119

Monoisotopic Mass

132.053492126

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C4H8N2O3/c1-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)

InChI Key

LUSWEUMSEVLFEQ-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Not Available

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	512.1
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	394.5
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-23	41.3
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	227.4
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (void)	2025-10-23	295.6
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (void)	2025-10-23	361.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (void)	2025-10-23	490.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	831.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	882.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	213.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	539.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (void)	2025-10-23	225.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	38.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	417.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	683.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-23	90.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-23	342.4
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (void)	2025-10-23	664.9
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	611.8

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	N-Carbamoylalanine_TMS_1	CC(NC(N)=O)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1902.03
Gas Chromatography	N-Carbamoylalanine_TMS_2	CC(NC(=O)N[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	1797.19
Gas Chromatography	N-Carbamoylalanine_TMS_3	CC(C(=O)O)N(C(N)=O)[Si](C)(C)C	standard non polar	2025-10-23	1868.08
Gas Chromatography	N-Carbamoylalanine_TMS_4	CC(NC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1820.41
Gas Chromatography	N-Carbamoylalanine_TMS_5	CC(C(=O)O[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C	standard non polar	2025-10-23	2403.72
Gas Chromatography	N-Carbamoylalanine_TMS_6	CC(C(=O)O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2215.02
Gas Chromatography	N-Carbamoylalanine_TMS_7	CC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	1851.75
Gas Chromatography	N-Carbamoylalanine_TMS_8	CC(C(=O)O[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2657.99
Gas Chromatography	N-Carbamoylalanine_TMS_9	CC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2001.19
Gas Chromatography	N-Carbamoylalanine_TMS_10	CC(C(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1410.3
Gas Chromatography	N-Carbamoylalanine_TMS_11	CC(C(=O)O[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2203.86
Gas Chromatography	N-Carbamoylalanine_TMS_1	CC(NC(N)=O)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1986.29
Gas Chromatography	N-Carbamoylalanine_TMS_2	CC(NC(=O)N[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	2368.68
Gas Chromatography	N-Carbamoylalanine_TMS_3	CC(C(=O)O)N(C(N)=O)[Si](C)(C)C	standard polar	2025-10-23	1948.76
Gas Chromatography	N-Carbamoylalanine_TMS_4	CC(NC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1998.08
Gas Chromatography	N-Carbamoylalanine_TMS_5	CC(C(=O)O[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C	standard polar	2025-10-23	2551.27
Gas Chromatography	N-Carbamoylalanine_TMS_6	CC(C(=O)O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	2424.02
Gas Chromatography	N-Carbamoylalanine_TMS_7	CC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	1875.24
Gas Chromatography	N-Carbamoylalanine_TMS_8	CC(C(=O)O[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1566.23
Gas Chromatography	N-Carbamoylalanine_TMS_9	CC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2165.97
Gas Chromatography	N-Carbamoylalanine_TMS_10	CC(C(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	2069.31
Gas Chromatography	N-Carbamoylalanine_TMS_11	CC(C(=O)O[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	2137.53

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/Eubacteria	Firmicutes	3	Human feces; Human	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria/Eubacteria	Actinobacteria	1	Human ; Human feces; Human sputum; Human saliva; Human supragingival plaque; Human subgingival plaque	Indirect association between microbiota composition and metabolites measured in host biospecimen

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

Not Available

General References

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for N-Carbamoylalanine (MMDBc0000812)

MOL for #<Metabolite:0x00007f2e25dea1c0>

3D MOL for #<Metabolite:0x00007f2e25dea1c0>

3D SDF for #<Metabolite:0x00007f2e25dea1c0>

3D-SDF for #<Metabolite:0x00007f2e25dea1c0>

PDB for #<Metabolite:0x00007f2e25dea1c0>

3D PDB for #<Metabolite:0x00007f2e25dea1c0>

SMILES for #<Metabolite:0x00007f2e25dea1c0>

INCHI for #<Metabolite:0x00007f2e25dea1c0>

Structure for #<Metabolite:0x00007f2e25dea1c0>

3D Structure for #<Metabolite:0x00007f2e25dea1c0>