Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37162
Common Name:	Taurine
Systematic Name:	2-aminoethane-1-sulfonic acid
RefMet Name:	Taurine
Synonyms:	[PubChem Synonyms]
Exact Mass:	125.0147 (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:	C2H7NO3S
InChIKey:	XOAAWQZATWQOTB-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]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(CS(=O)(=O)O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1123
CHEBI ID:	15891
HMDB ID:	HMDB0000251
KEGG ID:	C00245
Chemspider ID:	1091
METLIN ID:	31
BMRB ID:	bmse000863
MetaCyc ID:	TAURINE
NP-MRD ID(NMR):	NP0000908
Plant Metabolite Hub(Pmhub):	MS000006910

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