Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63548
Common Name:	N-carbamoylaspartic acid
Systematic Name:	N-carbamoylaspartic acid
RefMet Name:	N-Carbamoylaspartic acid
Synonyms:	2-Ureidobutanedioic acid; Carbamylaspartic acid; N-(Aminocarbonyl)-DL-aspartic acid; Ureidosuccinic acid [PubChem Synonyms]
Exact Mass:	176.0433 (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:	C5H8N2O5
InChIKey:	HLKXYZVTANABHZ-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Aspartic acid and derivatives [C0004317]
Massbank MS spectra:	View MS spectra
SMILES:	C(C(C(=O)O)NC(=O)N)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	279
CHEBI ID:	64850
HMDB ID:	HMDB0000828
BMRB ID:	bmse000453
Plant Metabolite Hub(Pmhub):	MS000009545

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	153.09 Å3 molecule-1
Toplogical Polar Sufrace Area:	129.72 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	5
logP:	-1.13
Molar Refractivity:	36.91
Fraction sp3 Carbons:	0.40
sp3 Carbons:	2

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