Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67644
Common Name:	MALAOXON
Systematic Name:	diethyl 2-dimethoxyphosphorylsulfanylbutanedioate
RefMet Name:	Malaoxon
Synonyms:	Oxycarbophos; Liromat; Malaoxone; Carbethoxy malaoxon; Maloxon [PubChem Synonyms]
Exact Mass:	314.0589 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C10H19O7PS
InChIKey:	WSORODGWGUUOBO-UHFFFAOYSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
Massbank MS spectra:	View MS spectra
SMILES:	CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	15415
CHEBI ID:	141477
HMDB ID:	HMDB0060627
KEGG ID:	C07498
Plant Metabolite Hub(Pmhub):	MS000002205

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	11
van der Waals Molecular volume:	276.15 Å3 molecule-1
Toplogical Polar Sufrace Area:	88.13 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	7
logP:	2.86
Molar Refractivity:	72.38
Fraction sp3 Carbons:	0.80
sp3 Carbons:	8

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y