Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36970
Common Name:	Taurochenodeoxycholic acid 7-sulfate
Systematic Name:	N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)-taurine 7-sulfate
RefMet Name:	Taurochenodeoxycholic acid 7-sulfate
Synonyms:	Taurochenodeoxycholate-7-sulfate [PubChem Synonyms]
Exact Mass:	579.2536 (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:	C26H45NO9S2
InChIKey:	WTKQKSAFONWCMW-BJLOMENOSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroid conjugates [ST05]
LIPID MAPS subclass:	Sulfates [ST0502]
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[C@H]3OS(=O)(=O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	20842013
LIPID MAPS ID:	LMST05020030
CHEBI ID:	166738
HMDB ID:	HMDB0002498
Chemspider ID:	24850142

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