Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56094
Common Name:	Thiometon
Systematic Name:	S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl phosphorodithioate
RefMet Name:	Thiometon
Synonyms:	Ekatin; M 81; O,O-Dimethyl-S-(2-ethylmercaptoethyl) dithiophosphate; Phosphorodithioic acid, S-(2-(ethylthio)ethyl) O,O-dimethyl ester; S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl dithiophosphate [PubChem Synonyms]
Exact Mass:	245.9972 (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:	C6H15O2PS3
InChIKey:	OPASCBHCTNRLRM-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Organic dithiophosphoric acids and derivatives
ClassyFire subclass:	Dithiophosphate O-esters
ClassyFire direct parent:	Dithiophosphate O-esters
Massbank MS spectra:	View MS spectra
SMILES:	CCSCCSP(=S)(OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12541
CHEBI ID:	38962
HMDB ID:	HMDB0259016
KEGG ID:	C18665
EPA CompTox DB:	DTXCID7022469
Plant Metabolite Hub(Pmhub):	MS000026673

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.