Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67958
Common Name:	Myristyl sulfobetaine
Systematic Name:	3-[dimethyl(tetradecyl)ammonio]propane-1-sulfonate
Synonyms:	Zwittergent 3-14; N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate; 3-(N,N-Dimethylmyristylammonio)propanesulfonate; SBB058241 [PubChem Synonyms]
Exact Mass:	363.2807 (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:	C19H41NO3S
InChIKey:	BHATUINFZWUDIX-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic sulfonic acids and derivatives [C0004434]
ClassyFire subclass:	Organosulfonic acids and derivatives [C0000270]
ClassyFire direct parent:	Organosulfonic acids [C0001179]
SMILES:	CCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	84705
HMDB ID:	HMDB0244658
KEGG ID:	C11216
Plant Metabolite Hub(Pmhub):	MS000022174

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