RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0114828
RefMet name	Dimethylenetriurea
Systematic name	1,3-bis(ureidomethyl)urea
Synonyms	PubChem Synonyms
Exact mass	204.097089 (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	C5H12N6O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68752 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C5H12N6O3/c6-3(12)8-1-10-5(14)11-2-9-4(7)13/h1-2H2,(H3,6,8,12)(H3,7,9,13)(H2,10,11,14)
InChIKey	OKNSZPQWMKXIEO-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(NC(=O)N)NC(=O)NCNC(=O)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic nitrogen compounds
Main Class	Organonitrogen compounds
Sub Class	Ureas
Distribution of Dimethylenetriurea 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 Dimethylenetriurea
External Links
Pubchem CID	441000
ChEBI ID	4621
KEGG ID	C06385
EPA CompTox	DTXCID20282649
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)