Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35458
Common Name:	Prednisolone
Systematic Name:	11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione
RefMet Name:	Prednisolone
Synonyms:	(11beta)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione; 1,4-pregnadiene-11beta,17alpha,21-triol-3,20-dione; 1,4-pregnadiene-3,20-dione-11beta,17alpha,21-triol; 3,20-dioxo-11beta,17alpha,21-trihydroxy-1,4-pregnadiene; Delta(1)-dehydrocortisol; Delta(1)-dehydrohydrocortisone; Delta(1)-hydrocortisone; Prednisolone; hydroretrocortine; metacortandralone [PubChem Synonyms]
Exact Mass:	360.1937 (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:	C21H28O5
InChIKey:	OIGNJSKKLXVSLS-VWUMJDOOSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
Massbank MS spectra:	View MS spectra
SMILES:	C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](C(=O)CO)([C@@]3(C)C[C@@H]([C@H]21)O)O
Studies:	Available studies (via RefMet name)

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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