Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36959
Common Name:	5beta-scymnol sulfate
Systematic Name:	(24R)-3alpha,7alpha,12alpha,24,26-pentahydroxy-5beta-cholestan-27-yl hydrogen sulfate
Synonyms:	5beta-Scymnol sulfate [PubChem Synonyms]
Exact Mass:	548.3019 (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:	C27H48O9S
InChIKey:	JKUSPYUETNXNRO-JWBDLDPOSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroid conjugates [ST05]
LIPID MAPS subclass:	Sulfates [ST0502]
SMILES:	C[C@H](CC[C@H](C(CO)COS(=O)(=O)O)O)[C@H]1CC[C@H]2[C@H]3C(C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	24820757
LIPID MAPS ID:	LMST05020017
CHEBI ID:	50107
KEGG ID:	C16261
Plant Metabolite Hub(Pmhub):	MS000025015

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