Metabolomics Structure Database

 
MW REGNO: 36987
Common Name:Taurocholic acid
Systematic Name:N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)-taurine
RefMet Name:Taurocholic acid
Synonyms:Taurocholic Acid; TCA [PubChem Synonyms]
Exact Mass:
515.2917 (neutral)    Calculate m/z:
Formula:C26H45NO7S
InChIKey:WBWWGRHZICKQGZ-HZAMXZRMSA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Steroid conjugates [ST05]
LIPID MAPS subclass:Taurine conjugates [ST0504]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:C[C@@H](CCC(=O)NCCS(O)(=O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](C[C@@H](O)[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:6675
LIPID MAPS ID:LMST05040001
CHEBI ID:28865
HMDB ID:HMDB0000036
KEGG ID:C05122
BMRB ID:bmse000927
MetaCyc ID:CPD-3743
NP-MRD ID(NMR):NP0000461

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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