Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36948
Common Name:	Taurolithocholate sulfate
Systematic Name:	N-(3alpha-sulfooxy-5beta-cholan-24-oyl)-taurine
RefMet Name:	Taurolithocholic acid 3-sulfate
Synonyms:	Taurolithocholic acid sulfate; TLCAS [PubChem Synonyms]
Exact Mass:	563.2587 (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:	C26H45NO8S2
InChIKey:	HSNPMXROZIQAQD-GBURMNQMSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroid conjugates [ST05]
LIPID MAPS subclass:	Sulfates [ST0502]
MoNA MS spectra:	View MS 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](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440071
LIPID MAPS ID:	LMST05020003
CHEBI ID:	17864
HMDB ID:	HMDB0002580
KEGG ID:	C03642
Chemspider ID:	389078
METLIN ID:	6716
MetaCyc ID:	TAUROLITHOCHOLATE-SULFATE
Plant Metabolite Hub(Pmhub):	MS000001003

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