Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87138
Common Name:	Isocarbamid
Systematic Name:	N-isobutyl-2-oxo-imidazolidine-1-carboxamide
RefMet Name:	Isocarbamid
Synonyms:	[PubChem Synonyms]
Exact Mass:	185.1164 (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:	C8H15N3O2
InChIKey:	SBYAVOHNDJTVPA-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azolines [C0002490]
ClassyFire subclass:	Imidazolines [C0000079]
ClassyFire direct parent:	Imidazolines [C0000079]
SMILES:	CC(C)CNC(=O)N1CCNC1=O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	35699
CHEBI ID:	82174
KEGG ID:	C19047
Chemspider ID:	32837
Plant Metabolite Hub(Pmhub):	MS000026898

Calculated physicochemical properties:

No data available

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