Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55832
Common Name:	Mesotrione
Systematic Name:	2-[4-(methanesulfonyl)-2-nitrobenzoyl]cyclohexane-1,3-dione
RefMet Name:	Mesotrione
Synonyms:	(2-nitro-4-(methylsullfonyl))benzoylcyclohexane-1,3-dione; 2-(2'-nitro-4'-methylsulfonylbenzoyl)cyclohexane-1,3-dione; 2-(4-methylsulphonyl-2-nitrobenzoyl)-1,3-cyclohexanedione; 2-[4-(methylsulfonyl)-2-nitrobenzoyl]-1,3-cyclohexanedione [PubChem Synonyms]
Exact Mass:	339.0413 (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:	C14H13NO7S
InChIKey:	KPUREKXXPHOJQT-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Benzoylcyclohexane-1,3-diones [C0004673]
MoNA MS spectra:	View MS spectra
SMILES:	CS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])C(=O)C1C(=O)CCCC1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	175967
CHEBI ID:	38321
HMDB ID:	HMDB0254481
EPA CompTox DB:	DTXCID5012424
Plant Metabolite Hub(Pmhub):	MS000000064

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