RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0204149
RefMet name	Heptabarbital
Systematic name	5-(cyclohept-1-en-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione
Synonyms	PubChem Synonyms
Exact mass	250.131743 (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	C13H18N2O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43515 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	PAZQYDJGLKSCSI-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=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 Heptabarbital 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 Heptabarbital
External Links
Pubchem CID	10518
ChEBI ID	81297
HMDB ID	HMDB0015443
Chemspider ID	10081
EPA CompTox	DTXCID70121418
Spectral data for Heptabarbital standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)