Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37834
Common Name:	Aminoparathion
Systematic Name:	4-aminophenyl ethyl ethoxy(sulfanylidene)phosphonite
Synonyms:	[PubChem Synonyms]
Exact Mass:	261.0589 (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:	C10H16NO3PS
InChIKey:	XIZOTXGJXSTQDI-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Organic thiophosphoric acids and derivatives
ClassyFire subclass:	Thiophosphoric acid esters
ClassyFire direct parent:	Phenyl thiophosphates
SMILES:	CCOP(=S)(OCC)Oc1ccc(cc1)N
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	220
CHEBI ID:	2657
HMDB ID:	HMDB0001504
KEGG ID:	C06605
Chemspider ID:	215
METLIN ID:	6284
MetaCyc ID:	AMINO-PARATHION
EPA CompTox DB:	DTXCID40113284
Plant Metabolite Hub(Pmhub):	MS000019246

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.