Metabolomics Structure Database
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MW REGNO: | 73608 |
Common Name: | Taurodehydrocholic acid |
Systematic Name: | N-(3,7,12-trioxo-5beta-cholan-24-oyl)-taurine |
RefMet Name: | Taurodehydrocholic acid |
Synonyms: | TDHCA [PubChem Synonyms] |
Exact Mass: | |
Formula: | C26H39NO7S |
InChIKey: | UBDJSBRKNHQFPD-PYGYYAGESA-N |
LIPID MAPS Category: | Sterol Lipids |
LIPID MAPS mainclass: | Bile acids |
LIPID MAPS subclass: | C24 Bile acids |
SMILES: | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1CC3=O |
Studies: | Available studies (via RefMet name) |
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External database links:
PubChem CID: | 121933 |
LIPID MAPS ID: | LMST05040026 |
CHEBI ID: | 166741 |
HMDB ID: | HMDB0258743 |
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