Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50029
Common Name:	Tribenuron methyl
Systematic Name:	methyl 2-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-methylcarbamoyl]sulfamoyl]benzoate
RefMet Name:	Tribenuron methyl
Synonyms:	Sulfmethmeton-methyl; Tribenuron methyl; Tribenuron methyl ester; Tribenuron-methyl; methyl 2-[({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)amino]carbonyl}amino)sulfonyl]benzoate [PubChem Synonyms]
Exact Mass:	395.0900 (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:	C15H17N5O6S
InChIKey:	VLCQZHSMCYCDJL-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds
ClassyFire class:	Organonitrogen compounds
ClassyFire subclass:	Sulfonylureas
ClassyFire direct parent:	S-triazinyl-2-sulfonylureas
Massbank MS spectra:	View MS spectra
SMILES:	Cc1nc(nc(n1)OC)N(C)C(=O)NS(=O)(=O)c1ccccc1C(=O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	153909
CHEBI ID:	9678
EPA CompTox DB:	DTXCID004101
Plant Metabolite Hub(Pmhub):	MS000022035

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.