Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	204310
Common Name:	5alpha-androstane-3beta,17beta-diol disulfate
Systematic Name:	5alpha-androstane-3beta,17beta-diyl bis(hydrogen sulfate)
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-YSZCXEEOSA-N
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 PubChem CID)

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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