Metabolomics Structure Database

 
MW REGNO: 36948
Common Name:Taurolithocholate sulfate
Systematic Name:N-(3alpha-sulfooxy-5beta-cholan-24-oyl)-taurine
RefMet Name:Taurolithocholic acid 3-sulfate
Synonyms:Taurolithocholic acid sulfate; TLCAS [PubChem Synonyms]
Exact Mass:
563.2587 (neutral)    Calculate m/z:
Formula:C26H45NO8S2
InChIKey:HSNPMXROZIQAQD-GBURMNQMSA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Steroid conjugates [ST05]
LIPID MAPS subclass:Sulfates [ST0502]
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@]21C)OS(O)(=O)=O
Studies:Available studies (via RefMet name)

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Human Pathway links:

REACTOME pathways containing this metabolite

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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