Metabolomics Structure Database
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MW REGNO: | 87225 |
Common Name: | Tauromuricholic acid |
Systematic Name: | N-(3alpha,6,7-Trihydroxy-5beta-cholan-24-oyl)-taurine |
RefMet Name: | Tauromuricholic acid |
Synonyms: | [PubChem Synonyms] |
Exact Mass: | |
Formula: | C26H45NO7S |
InChIKey: | XSOLDPYUICCHJX-YMMVRPEVSA-N |
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(C3O)O)O |
Studies: | Available studies (via RefMet name) |
Select appropriate tab below to view additional details:
External database links:
PubChem CID: | 145714662 |
Chemspider ID: | 147312 |
Calculated physicochemical properties:
No data available
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