Metabolomics Structure Database

 
MW REGNO: 36995
Common Name:Tauro-beta-muricholic acid
Systematic Name:N-(3alpha,6beta,7beta-trihydroxy-5beta-cholan-24-oyl)-taurine
RefMet Name:Tauro-beta-muricholic acid
Synonyms:Tauro-b-muricholate; Tauro-b-muricholic acid; T-beta-MCA [PubChem Synonyms]
Exact Mass:
515.2917 (neutral)    Calculate m/z:
Formula:C26H45NO7S
InChIKey:XSOLDPYUICCHJX-UZUDEGBHSA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Steroid conjugates [ST05]
LIPID MAPS subclass:Taurine conjugates [ST0504]
SMILES:C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1[C@@H]([C@@H]3O)O)O
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 35  
Rings: 4  
Aromatic Rings: 0  
Rotatable Bonds: 7  
van der Waals Molecular volume: 497.32 Å3 molecule-1  
Toplogical Polar Sufrace Area: 144.16 Å2 molecule-1  
Hydrogen Bond Donors: 5  
Hydrogen Bond Acceptors: 7  
logP: 5.05  
Molar Refractivity: 134.25  
Fraction sp3 Carbons: 0.96  
sp3 Carbons: 25  

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

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