Metabolomics Structure Database

MW REGNO: 36996
Common Name:Taurodeoxycholic acid
Systematic Name:N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)-taurine
RefMet Name:Taurodeoxycholic acid
Synonyms:Taurodeoxycholate; TDCA [PubChem Synonyms]
Exact Mass:
499.2968 (neutral)    Calculate m/z:
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Steroid conjugates [ST05]
LIPID MAPS subclass:Taurine conjugates [ST0504]
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 34  
Rings: 4  
Aromatic Rings: 0  
Rotatable Bonds: 7  
van der Waals Molecular volume: 488.53 Å3 molecule-1  
Toplogical Polar Sufrace Area: 123.93 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 6  
logP: 5.79  
Molar Refractivity: 132.35  
Fraction sp3 Carbons: 0.96  
sp3 Carbons: 25  


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