RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0040804
RefMet name	Metharbital
Systematic name	5,5-diethyl-1-methyl-1,3-diazinane-2,4,6-trione
Synonyms	PubChem Synonyms
Exact mass	198.100442 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C9H14N2O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	42811 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)
InChIKey	FWJKNZONDWOGMI-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCC1(CC)C(=O)NC(=O)N(C)C1=O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Pyrimidines
Sub Class	Barbituric acid derivatives
Distribution of Metharbital in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Metharbital
External Links
Pubchem CID	4099
ChEBI ID	31827
HMDB ID	HMDB0014606
Chemspider ID	3957
EPA CompTox	DTXCID103280
Spectral data for Metharbital standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)