N-carbamoyl-beta-alanine (CHEBI:18261)

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CHEBI:18261 - N-carbamoyl-β-alanine

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ChEBI Name	N-carbamoyl-β-alanine

ChEBI ID	CHEBI:18261

ChEBI ASCII Name	N-carbamoyl-beta-alanine

Definition	A β-alanine derivative that is propionic acid bearing a ureido group at position 3.

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:21690, CHEBI:46352, CHEBI:12495, CHEBI:1671

Supplier Information	No supplier information found for this compound.

Download	Molfile XML SDF

more structures >>

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Marvin 11150610133D

17 16 0 0 0 0 999 V2000

1.3349 1.8440 -1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0

0.1228 1.3056 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0

0.3533 -0.0928 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0

1.8363 2.8820 -0.9179 O 0 0 0 0 0 0 0 0 0 0 0 0

1.8999 1.2491 -2.2351 O 0 0 0 0 0 0 0 0 0 0 0 0

-0.7797 -0.6133 0.5107 N 0 0 0 0 0 0 0 0 0 0 0 0

-0.8610 -1.7733 1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.1206 -2.7114 0.8176 O 0 0 0 0 0 0 0 0 0 0 0 0

-1.7380 -1.9578 1.9899 N 0 0 0 0 0 0 0 0 0 0 0 0

-0.2605 1.9808 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.6440 1.2424 -1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0

1.1412 -0.0104 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0

0.6947 -0.7825 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0

2.6580 1.5431 -2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.5318 -0.0580 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.7934 -2.7842 2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.3122 -1.2634 2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0

2 1 1 0 0 0 0

4 1 2 0 0 0 0

5 1 1 0 0 0 0

3 2 1 0 0 0 0

3 6 1 0 0 0 0

7 6 1 0 0 0 0

8 7 2 0 0 0 0

9 7 1 0 0 0 0

2 10 1 0 0 0 0

2 11 1 0 0 0 0

3 12 1 0 0 0 0

3 13 1 0 0 0 0

5 14 1 0 0 0 0

6 15 1 0 0 0 0

9 16 1 0 0 0 0

9 17 1 0 0 0 0

M END): 17 ms

reading 17 atoms

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1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

17 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

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Wikipedia	License
Taurine (), or 2-aminoethanesulfonic acid, is a naturally occurring amino sulfonic acid that is widely distributed in animal tissues. It is a major constituent of bile and can be found in the large intestine. It is named after Latin taurus (cognate to Ancient Greek ταῦρος, taûros) meaning bull or ox, as it was first isolated from ox bile in 1827 by German scientists Friedrich Tiedemann and Leopold Gmelin. It was identified in human bile in 1846 by Edmund Ronalds. Although taurine is abundant in human organs, it is not an essential human dietary nutrient and is not included among nutrients with a recommended intake level. Among the diverse pathways by which natural taurine can be biosynthesized, its human pathways (primarily in the human liver) are from cysteine and/or methionine. Taurine is commonly sold as a dietary supplement, but there is no good clinical evidence that taurine supplements provide any benefit to human health. Taurine is used as a food additive for cats (who require it as an essential nutrient), dogs, and poultry.
Read full article at Wikipedia

Formula

C4H8N2O3

Net Charge

Average Mass

132.11800

Monoisotopic Mass

132.05349

InChI

InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)

InChIKey

JSJWCHRYRHKBBW-UHFFFAOYSA-N

SMILES

NC(=O)NCCC(O)=O

Metabolite of Species	Details
Mus musculus (NCBI:txid10090)	Source: BioModels - MODEL1507180067 See: PubMed

Roles Classification
Biological Role(s):	metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	N-carbamoyl-β-alanine (CHEBI:18261) has functional parent propionic acid (CHEBI:30768) N-carbamoyl-β-alanine (CHEBI:18261) has role metabolite (CHEBI:25212) N-carbamoyl-β-alanine (CHEBI:18261) has role mouse metabolite (CHEBI:75771) N-carbamoyl-β-alanine (CHEBI:18261) is a β-alanine derivative (CHEBI:22823) N-carbamoyl-β-alanine (CHEBI:18261) is conjugate acid of N-carbamoyl-β-alaninate (CHEBI:11892)

Incoming	N-carbamoyl-β-alaninate (CHEBI:11892) is conjugate base of N-carbamoyl-β-alanine (CHEBI:18261)

IUPAC Names

3-(carbamoylamino)propanoic acid

N-carbamoyl-β-alanine

Synonyms	Sources
3-[(aminocarbonyl)amino]propanoic acid	ChEBI
3-Ureidopropanoate	KEGG COMPOUND
3-ureidopropanoic acid	HMDB
3-Ureidopropionate	KEGG COMPOUND
3-Ureidopropionic acid	HMDB
beta-Ureidopropionic acid	KEGG COMPOUND
N-(AMINOCARBONYL)-BETA-ALANINE	PDBeChem
N-(aminocarbonyl)-β-alanine	ChemIDplus
N-Carbamoyl-beta-alanine	KEGG COMPOUND
N-carbamoyl-beta-alanine	PDBeChem
N-carbamoyl-beta-alanine	ChEBI
Ureidopropanoic acid	ChEBI
Ureidopropionic acid	HMDB

Manual Xrefs	Databases
3-UREIDO-PROPIONATE	MetaCyc
3-Ureidopropionic_acid	Wikipedia
C02642	KEGG COMPOUND
HMDB0000026	HMDB
URP	PDBeChem
View more database links

Registry Numbers	Types	Sources
1705263	Reaxys Registry Number	Reaxys
462-88-4	CAS Registry Number	ChemIDplus
675230	Gmelin Registry Number	Gmelin

Citations	Types	Sources
1536562	PubMed citation	Europe PMC
17190852	PubMed citation	Europe PMC
22770225	PubMed citation	Europe PMC

Last Modified

27 January 2016

CHEBI:18261 - N-carbamoyl-β-alanine

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