Metabolomics Structure Database
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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: | |
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) |
Select appropriate tab below to view additional details:
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