Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	199684
Common Name:	5alpha-Androstan-3beta,17alpha-diol disulfate
Systematic Name:	5alpha-androstane-3beta,17alpha-diyl bis(hydrogen sulfate)
RefMet Name:	5alpha-Androstan-3beta,17alpha-diol disulfate
Synonyms:	[PubChem Synonyms]
Exact Mass:	452.1539 (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:	C19H32O8S2
InChIKey:	JHFAETDERBWUOO-MFXFBURESA-N
LIPID MAPS Category:	Sterol Lipids
LIPID MAPS mainclass:	Steroids
LIPID MAPS subclass:	C19 Steroids
SMILES:	C[C@]12CC[C@@H](C[C@@H]1CC[C@H]1[C@@H]3CC[C@H]([C@@]3(C)CC[C@H]21)OS(=O)(=O)O)OS(=O)(=O)O
Studies:	Available studies (via RefMet name)

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Calculated physicochemical properties:

No data available

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