Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35459
Common Name:	Prednisone
Systematic Name:	17,21-dihydroxypregna-1,4-diene-3,11,20-trione
RefMet Name:	Prednisone
Synonyms:	1,2-Dehydrocortisone; 1,4-Pregnadiene-17alpha,21-diol-3,11,20-trione; 17,21-Dihydroxypregna-1,4-diene-3,11,20-trione; Prednisone [PubChem Synonyms]
Exact Mass:	358.1780 (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:	C21H26O5
InChIKey:	XOFYZVNMUHMLCC-ZPOLXVRWSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
MoNA 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)CC(=O)[C@H]21)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5865
LIPID MAPS ID:	LMST02030180
CHEBI ID:	8382
HMDB ID:	HMDB0014773
KEGG ID:	C07370
Chemspider ID:	5656
EPA CompTox DB:	DTXCID40208866
Plant Metabolite Hub(Pmhub):	MS000000462

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