Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45115
Common Name:	Methamidophos
Systematic Name:	[methoxy(methylsulfanyl)phosphoryl]amine
RefMet Name:	Methamidophos
Synonyms:	[PubChem Synonyms]
Exact Mass:	141.0013 (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:	C2H8NO2PS
InChIKey:	NNKVPIKMPCQWCG-UHFFFAOYSA-N
ClassyFire superclass:	Organophosphorus compounds
ClassyFire class:	Organothiophosphorus compounds
ClassyFire subclass:	Phosphoramidothioic-acid-O,S-diesters
ClassyFire direct parent:	Phosphoramidothioic-acid-O,S-diesters
Massbank MS spectra:	View MS spectra
SMILES:	COP(=O)(N)SC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4096
CHEBI ID:	38721
HMDB ID:	HMDB0031803
KEGG ID:	C18667
Chemspider ID:	3954
EPA CompTox DB:	DTXCID504177
Plant Metabolite Hub(Pmhub):	MS000006662

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.