Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43738
Common Name:	Dimethylurea
Systematic Name:	1,3-dimethylurea
RefMet Name:	N,N-Dimethylurea
Synonyms:	[PubChem Synonyms]
Exact Mass:	88.0637 (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:	C3H8N2O
InChIKey:	MGJKQDOBUOMPEZ-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]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CNC(=O)NC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7293
CHEBI ID:	80472
HMDB ID:	HMDB0029198
KEGG ID:	C16364
Chemspider ID:	7021
BMRB ID:	bmse000248
MetaCyc ID:	CPD-12484
NP-MRD ID(NMR):	NP0002662
Plant Metabolite Hub(Pmhub):	MS000025098

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