Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	61210
Common Name:	Metalaxyl-M
Systematic Name:	methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)-D-alaninate
RefMet Name:	Metalaxyl-M
Synonyms:	(-)-metalaxyl; (R)-N-(2,6-dimethylphenyl)-N-(methoxyacetylamino)propionic acid methyl ester; (R)-metalaxyl; R-metalaxyl; mefenoxam; methyl (R)-2-{[(2,6-dimethylphenyl)methoxyacetyl]amino} propionate; methyl (R)-N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate; methyl N-(methoxyacetyl)-N-(2,6-xylyl)-D-alaninate [PubChem Synonyms]
Exact Mass:	279.1471 (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:	C15H21NO4
InChIKey:	ZQEIXNIJLIKNTD-GFCCVEGCSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Alpha amino acid esters [C0000394]
MoNA MS spectra:	View MS spectra
SMILES:	Cc1cccc(C)c1N([C@H](C)C(=O)OC)C(=O)COC
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	11150163
CHEBI ID:	60607
EPA CompTox DB:	DTXCID704175

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