Metabolomics Structure Database

 
MW REGNO: 36998
Common Name:Tauroursodeoxycholic acid
Systematic Name:N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)-taurine
RefMet Name:Tauroursodeoxycholic acid
Synonyms:Tauroursodeoxycholate; TUDCA [PubChem Synonyms]
Exact Mass:
499.2968 (neutral)    Calculate m/z:
Formula:C26H45NO6S
InChIKey:BHTRKEVKTKCXOH-LBSADWJPSA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Steroid conjugates [ST05]
LIPID MAPS subclass:Taurine conjugates [ST0504]
MoNA MS spectra:View MS spectra
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]1C[C@@H]3O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:9848818
LIPID MAPS ID:LMST05040015
CHEBI ID:80774
HMDB ID:HMDB0000874
KEGG ID:C16868
Plant Metabolite Hub(Pmhub):MS000001002

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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