RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0109653
RefMet name	Dimethylthiophosphate
Systematic name	dimethoxy-oxido-thioxo-$l^{5}-phosphane
Synonyms	PubChem Synonyms
Exact mass	140.977530 (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	C2H6O3PS	View other entries in RefMet with this formula
Molecular descriptors
Molfile	74864 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C2H7O3PS/c1-4-6(3,7)5-2/h1-2H3,(H,3,7)/p-1
InChIKey	WWJJVKAEQGGYHJ-UHFFFAOYSA-M	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COP(=S)([O-])OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Thiophosphoric acid esters
Sub Class	Thiophosphate diesters
Distribution of Dimethylthiophosphate in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Dimethylthiophosphate
External Links
Pubchem CID	3539116
ChEBI ID	166477
HMDB ID	HMDB0061735
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)