Metabolomics Structure Database

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:
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]
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

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

Calculated physicochemical properties (?):

Heavy Atoms: 7  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 2  
van der Waals Molecular volume: 99.04 Å3 molecule-1  
Toplogical Polar Sufrace Area: 80.39 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 3  
logP: 0.65  
Molar Refractivity: 26.36  
Fraction sp3 Carbons: 1.00  
sp3 Carbons: 2  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite


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