RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0199902
RefMet name	Methylphosphonic acid diisopropyl ester
Systematic name	2-[methyl(propan-2-yloxy)phosphoryl]oxypropane
Synonyms	PubChem Synonyms
Exact mass	180.091533 (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	C7H17O3P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	122966 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3
InChIKey	WOAFDHWYKSOANX-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)OP(=O)(C)OC(C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Organic phosphonic acids
Sub Class	Phosphonic acid esters
Distribution of Methylphosphonic acid diisopropyl ester 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 Methylphosphonic acid diisopropyl ester
External Links
Pubchem CID	3073
ChEBI ID	77325
HMDB ID	HMDB0251357
EPA CompTox	DTXCID304051
ChEMBL DB	CHEMBL1232236
Spectral data for Methylphosphonic acid diisopropyl ester standards
MassBank(EU)	View MS spectra