Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68089
Common Name:	Epoxiconazol
Systematic Name:	1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
Synonyms:	Epoxiconazole; OPUS; Epoxiconazole [ISO] [PubChem Synonyms]
Exact Mass:	329.0731 (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:	C17H13ClFN3O
InChIKey:	ZMYFCFLJBGAQRS-IAGOWNOFSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Stilbenes [C0000253]
ClassyFire subclass:	Stilbenes [C0000253]
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc(c(c1)[C@@H]1[C@@](Cn2cncn2)(c2ccc(cc2)F)O1)Cl
Studies:	-

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External database links:

PubChem CID:	107901
KEGG ID:	C11229
Plant Metabolite Hub(Pmhub):	MS000000051

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