Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41978
Common Name:	Trimethyl sulfonium
Systematic Name:	trimethylsulfanium
RefMet Name:	Trimethyl sulfonium
Synonyms:	[PubChem Synonyms]
Exact Mass:	77.0425 (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:	C3H9S
InChIKey:	NRZWQKGABZFFKE-UHFFFAOYSA-N
ClassyFire superclass:	Organosulfur compounds [C0000004]
MoNA MS spectra:	View MS spectra
SMILES:	C[S+](C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1147
CHEBI ID:	17434
HMDB ID:	HMDB0012295
KEGG ID:	C01008
Chemspider ID:	1115
MetaCyc ID:	TRIMETHYLSULFONIUM
Plant Metabolite Hub(Pmhub):	MS000009752

Calculated physicochemical properties (?):

Heavy Atoms:	4
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	80.29 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	0.49
Molar Refractivity:	25.14
Fraction sp3 Carbons:	1.00
sp3 Carbons:	3

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