Metabolomics Structure Database

 
MW REGNO: 37033
Common Name:Ureidopropionic acid
Systematic Name:3-(carbamoylamino)propanoic acid
RefMet Name:Ureidopropionic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
132.0535 (neutral)    Calculate m/z:
Formula:C4H8N2O3
InChIKey:JSJWCHRYRHKBBW-UHFFFAOYSA-N
ClassyFire superclass:Organic acids and derivatives [C0000264]
ClassyFire class:Organic carbonic acids and derivatives [C0000364]
ClassyFire subclass:Ureas [C0000517]
ClassyFire direct parent:Ureas [C0000517]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:C(CNC(=O)N)C(=O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:111
CHEBI ID:18261
HMDB ID:HMDB0000026
KEGG ID:C02642
Chemspider ID:109
METLIN ID:5097
BMRB ID:bmse000641
MetaCyc ID:3-UREIDO-PROPIONATE
NP-MRD ID(NMR):NP0000752
Plant Metabolite Hub(Pmhub):MS000000197

Calculated physicochemical properties (?):

Heavy Atoms: 9  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 4  
van der Waals Molecular volume: 120.85 Å3 molecule-1  
Toplogical Polar Sufrace Area: 92.42 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 3  
logP: -0.59  
Molar Refractivity: 30.33  
Fraction sp3 Carbons: 0.50  
sp3 Carbons: 2  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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