Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	149993
Common Name:	Mebutamate
Systematic Name:	2-[(carbamoyloxy)methyl]-2,3-dimethylpentyl carbamate
Synonyms:	2-Methyl-2-sec-butyl-1,3-propanediol dicarbamate; 2-sec-Butyl-2-methyl-1,3-propanediol dicarbamate; 2-sec-Butyl-2-methylpropane-1,3-diyl dicarbamate; 2-sec-Butyl-2-methyltrimethylene dicarbamate; 2,2-Dicarbamyloxymethyl-3-methylpentane; Dicamoylmethtane; Mebutamato; Mebutamatum [PubChem Synonyms]
Exact Mass:	232.1423 (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:	C10H20N2O4
InChIKey:	LEROTMJVBFSIMP-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:	Amino acids and derivatives [C0000347]
Massbank MS spectra:	View MS spectra
SMILES:	CCC(C)C(C)(COC(=O)N)COC(=O)N
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6151
CHEBI ID:	31804
Drugbank ID:	DB06797
CHEMBL ID:	CHEMBL1200922
Plant Metabolite Hub(Pmhub):	MS000001694

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