Metabolomics Structure Database

MW REGNO: 46118
Common Name:Acesulfame
Systematic Name:6-methyl-3,4-dihydro-1,2$l^{6},3-oxathiazine-2,2,4-trione
RefMet Name:Acesulfame
Synonyms: [PubChem Synonyms]
Exact Mass:
162.9939 (neutral)    Calculate m/z:
ClassyFire superclass:Organic acids and derivatives [C0000264]
ClassyFire class:Organic sulfuric acids and derivatives [C0000403]
ClassyFire subclass:Organic sulfuric acids and derivatives [C0000403]
ClassyFire direct parent:Aliphatic heteromonocyclic compounds
MoNA MS spectra:View MS spectra
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:36573
Chemspider ID:33607
EPA CompTox DB:DTXCID0027983
Plant Metabolite Hub(Pmhub):MS000001108

Calculated physicochemical properties (?):

Heavy Atoms: 10  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 0  
van der Waals Molecular volume: 124.79 Å3 molecule-1  
Toplogical Polar Sufrace Area: 74.54 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 4  
logP: 0.36  
Molar Refractivity: 31.95  
Fraction sp3 Carbons: 0.25  
sp3 Carbons: 1  


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