Metabolomics Structure Database

 
MW REGNO: 35477
Common Name:3alpha,21-dihydroxy-5beta-pregnane-11,20-dione
Systematic Name:3alpha,21-dihydroxy-5beta-pregnane-11,20-dione
RefMet Name:5beta-Pregnane-3alpha,21-diol-11,20-dione
Synonyms:3a,21-dihydroxy-5b-pregnane-11,20-dione [PubChem Synonyms]
Exact Mass:
348.2301 (neutral)    Calculate m/z:
Formula:C21H32O4
InChIKey:XWYBFXIUISNTQG-XPYNSANSSA-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@]12CC[C@H](C[C@H]1CC[C@H]1[C@@H]3CCC(C(=O)CO)[C@@]3(C)CC(=O)[C@H]21)O
Studies:Available studies (via RefMet name)

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Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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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