Metabolomics Structure Database

 
MW REGNO: 36988
Common Name:Taurolithocholic acid
Systematic Name:N-(3alpha-hydroxy-5beta-cholan-24-oyl)-taurine
RefMet Name:Taurolithocholic acid
Synonyms:Taurolithocholate; TLCA [PubChem Synonyms]
Exact Mass:
483.3018 (neutral)    Calculate m/z:
Formula:C26H45NO5S
InChIKey:QBYUNVOYXHFVKC-GBURMNQMSA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Steroid conjugates [ST05]
LIPID MAPS subclass:Taurine conjugates [ST0504]
Massbank MS spectra:View MS spectra
SMILES:C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:439763
LIPID MAPS ID:LMST05040003
CHEBI ID:36259
HMDB ID:HMDB0000722
KEGG ID:C02592
Plant Metabolite Hub(Pmhub):MS000009662

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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