Metabolomics Structure Database

 
MW REGNO: 73601
Common Name:20S-Hydroxy-5alpha-pregnan-3-one
Systematic Name:20S-Hydroxy-5alpha-pregnan-3-one
RefMet Name:20S-Hydroxy-5alpha-pregnan-3-one
Synonyms:Allopregnan-20beta-ol-3-one; 20alpha-Hydroxy-5alpha-pregnan-3-one [PubChem Synonyms]
Exact Mass:
318.2559 (neutral)    Calculate m/z:
Formula:C21H34O2
InChIKey:DYVGYXXLXQESJE-SKLBOBKVSA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Steroids [ST02]
LIPID MAPS subclass:C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
SMILES:C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:3080558
CHEBI ID:81469
HMDB ID:HMDB0060408
KEGG ID:C18041
Plant Metabolite Hub(Pmhub):MS000026313

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

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