Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67996
Common Name:	Rimsulfuron
Systematic Name:	1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridyl)sulfonyl]urea
RefMet Name:	Rimsulfuron
Synonyms:	Matrix; Tarot; Titus; Rimsulfuron [ANSI] [PubChem Synonyms]
Exact Mass:	431.0569 (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:	C14H17N5O7S2
InChIKey:	MEFOUWRMVYJCQC-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds
ClassyFire class:	Organonitrogen compounds
ClassyFire subclass:	Sulfonylureas
ClassyFire direct parent:	Pyrimidinyl-2-sulfonylureas
Massbank MS spectra:	View MS spectra
SMILES:	CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(cc(n1)OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	91779
CHEBI ID:	8866
KEGG ID:	C10952
EPA CompTox DB:	DTXCID9012642
Plant Metabolite Hub(Pmhub):	MS000000765

Calculated physicochemical properties (?):

Heavy Atoms:	28
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	8
van der Waals Molecular volume:	339.31 Å3 molecule-1
Toplogical Polar Sufrace Area:	166.54 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	10
logP:	2.64
Molar Refractivity:	97.02
Fraction sp3 Carbons:	0.29
sp3 Carbons:	4

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.