Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78538
Common Name:	N-Acetyltaurine
Systematic Name:	2-acetamidoethanesulfonic acid
RefMet Name:	N-Acetyltaurine
Synonyms:	Acetyltaurine [PubChem Synonyms]
Exact Mass:	167.0252 (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:	C4H9NO4S
InChIKey:	CXJAAWRLVGAKDV-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:	CC(=O)NCCS(O)(=O)=O
Studies:	Available studies (via RefMet name)

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Calculated physicochemical properties:

No data available

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