Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43512
Common Name:	Amobarbital
Systematic Name:	5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
Synonyms:	[PubChem Synonyms]
Exact Mass:	226.1317 (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:	C11H18N2O3
InChIKey:	VIROVYVQCGLCII-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazines [C0001346]
ClassyFire subclass:	Pyrimidines and pyrimidine derivatives [C0000075]
ClassyFire direct parent:	Barbituric acid derivatives [C0000292]
MoNA MS spectra:	View MS spectra
SMILES:	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2164
CHEBI ID:	2673
HMDB ID:	HMDB0015440
KEGG ID:	C07536
Chemspider ID:	2079
EPA CompTox DB:	DTXCID0081
Plant Metabolite Hub(Pmhub):	MS000002381

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