Metabolomics Structure Database

 
MW REGNO: 36996
Common Name:Taurodeoxycholic acid
Systematic Name:N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)-taurine
RefMet Name:Taurodeoxycholic acid
Synonyms:Taurodeoxycholate; TDCA [PubChem Synonyms]
Exact Mass:
499.2968 (neutral)    Calculate m/z:
Formula:C26H45NO6S
InChIKey:AWDRATDZQPNJFN-VAYUFCLWSA-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]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3C[C@@H](O)[C@]21C
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:2733768
LIPID MAPS ID:LMST05040013
CHEBI ID:9410
HMDB ID:HMDB0000896
KEGG ID:C05463
Chemspider ID:2015539
METLIN ID:5853
NP-MRD ID(NMR):NP0001203

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

  logo