Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36993
Common Name:	Taurolithocholic acid 3-glucuronide
Systematic Name:	N-(3alpha-hydroxy-5beta-cholan-24-oyl)-taurine 3-D-glucuronide
RefMet Name:	Taurolithocholic acid 3-glucuronide
Synonyms:	(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid [PubChem Synonyms]
Exact Mass:	659.3339 (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:	C32H53NO11S
InChIKey:	YRKZDONPVFEWNN-QKVSQZBWSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroid conjugates [ST05]
LIPID MAPS subclass:	Taurine conjugates [ST0504]
SMILES:	C[C@@H](CCC(=O)NCCS(O)(=O)=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](CC[C@@]4(C)[C@@H]3CC[C@]21C)O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O
Studies:	Available studies (via RefMet name)

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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