Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55915
Common Name:	Azamethiphos
Systematic Name:	S-[(6-chloro-2-oxo[1,3]oxazolo[4,5-b]pyridin-3(2H)-yl)methyl] O,O-dimethyl phosphorothioate
RefMet Name:	Azamethiphos
Synonyms:	6-chloro-3-dimethoxyphosphinoylthiomethyl-1,3-oxazolo(4,5-b)pyridin-2(3H)-one; S-((6-Chloro-2,3-dihydro-2-oxo-1,3-oxazolo-(4,5-b)pyridin-3-yl)methyl) O,O-dimethyl phosphorothioate; S-((6-chloro-2-oxooxazolo(4,5-b)pyridin-3(2H)-yl)methyl) O,O-dimethylphosphorothioate; S-6-chloro-2,3-dihydro-2-oxo-1,3-oxazolo(4,5-b)pyridin-3-ylmethyl O,O-dimethyl phosphorothioate; S-[(6-chloro-2-oxo[1,3]oxazolo[4,5-b]pyridin-3(2H)-yl)methyl] O,O-dimethyl thiophosphate [PubChem Synonyms]
Exact Mass:	323.9737 (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:	C9H10ClN2O5PS
InChIKey:	VNKBTWQZTQIWDV-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Oxazolopyridines
ClassyFire subclass:	Oxazolopyridines
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	COP(=O)(OC)SCn1c2c(cc(cn2)Cl)oc1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	71482
CHEBI ID:	38578
HMDB ID:	HMDB0248763
EPA CompTox DB:	DTXCID7014818
Plant Metabolite Hub(Pmhub):	MS000013916

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.