Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37812
Common Name:	Diethylthiophosphate
Systematic Name:	diethoxy(sulfanylidene)phosphinous acid
RefMet Name:	Diethylthiophosphate
Synonyms:	[PubChem Synonyms]
Exact Mass:	170.0167 (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:	C4H11O3PS
InChIKey:	PKUWKAXTAVNIJR-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Organic thiophosphoric acids and derivatives
ClassyFire subclass:	Thiophosphoric acid esters
ClassyFire direct parent:	Thiophosphate diesters
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCOP(=S)(O)OCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	655
CHEBI ID:	28006
HMDB ID:	HMDB0001460
KEGG ID:	C06607
Chemspider ID:	635
METLIN ID:	6256
MetaCyc ID:	DIETHYLTHIOPHOSPHATE
NP-MRD ID(NMR):	NP0001024
Plant Metabolite Hub(Pmhub):	MS000007245

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.