RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0126046
RefMet name	Prednisone
Systematic name	17,21-dihydroxypregna-1,4-diene-3,11,20-trione
Synonyms	PubChem Synonyms
Sum Composition	ST 21:5;O5	View other entries in RefMet with this sum composition
Exact mass	358.178025 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C21H26O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	35459 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8 ,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
InChIKey	XOFYZVNMUHMLCC-ZPOLXVRWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
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 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C21 Steroids
Distribution of Prednisone in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Prednisone
External Links
Pubchem CID	5865
LIPID MAPS	LMST02030180
ChEBI ID	8382
KEGG ID	C07370
HMDB ID	HMDB0014773
Chemspider ID	5656
EPA CompTox	DTXCID40208866
Spectral data for Prednisone standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)