Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (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:	C4H5NO4S
InChIKey:	YGCFIWIQZPHFLU-UHFFFAOYSA-N
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
SMILES:	CC1=CC(=O)NS(=O)(=O)O1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	36573
HMDB ID:	HMDB0033585
Chemspider ID:	33607
EPA CompTox DB:	DTXCID0027983
Plant Metabolite Hub(Pmhub):	MS000001108

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