Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	60845
Common Name:	Ureidoacrylic acid
Systematic Name:	(2Z)-3-(carbamoylamino)prop-2-enoic acid
RefMet Name:	Ureidoacrylic acid
Synonyms:	(Z)-3-ureido-2-propenoic acid [PubChem Synonyms]
Exact Mass:	130.0378 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C4H6N2O3
InChIKey:	JDSSVQWHYUVDDF-UPHRSURJSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Acrylic acids and derivatives [C0004450]
ClassyFire direct parent:	Acrylic acids and derivatives [C0004450]
SMILES:	C(=CNC(=O)N)C(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	1751484
CHEBI ID:	59890

Calculated physicochemical properties (?):

Heavy Atoms:	9
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	118.21 Å3 molecule-1
Toplogical Polar Sufrace Area:	92.42 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	3
logP:	-0.75
Molar Refractivity:	29.49
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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