Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	75081
Common Name:	Glycocholenate sulfate
Systematic Name:	N-(3alpha,7alpha,12alpha-trihydroxy-5beta-chol-22E-en-24-oyl)-glycine 3-sulfate
RefMet Name:	Glycocholenate sulfate
Synonyms:	Glycocholenic acid sulfate [PubChem Synonyms]
Exact Mass:	543.2502 (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:	C26H41NO9S
InChIKey:	OTUHTIDAACSDJD-DHPKYIKISA-N
LIPID MAPS Category:	Sterol Lipids
LIPID MAPS mainclass:	Bile acids
LIPID MAPS subclass:	C24 Bile acids
SMILES:	C[C@H](/C=C/C(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)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:	145453482
CHEBI ID:	166730
HMDB ID:	HMDB0242178

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