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
ClassyFire superclass:	Lipids and lipid-like molecules
ClassyFire class:	Steroids and steroid derivatives
ClassyFire subclass:	Sulfated steroids
ClassyFire direct parent:	Sulfated 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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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	90186425
CHEBI ID:	133112
HMDB ID:	HMDB0240625

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