Metabolomics Structure Database

MDLMOL SDF CSV TSV

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:	515.2917 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C26H45NO7S
InChIKey:	XSOLDPYUICCHJX-YMMVRPEVSA-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[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1C(C3O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	145714662
CHEBI ID:	133057
Chemspider ID:	147312

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