RefMet Compound Details

MW structure	35394 (View MW Metabolite Database details)
RefMet name	Cortisone
Systematic name	17alpha,21-dihydroxypregn-4-ene-3,11,20-trione
SMILES	C[C@]12CCC(=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)
Sum Composition	ST 21:4;O5	View other entries in RefMet with this sum composition
Exact mass	360.193675 (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	C21H28O5	View other entries in RefMet with this formula
InChI	InChI=1S/C21H28O5/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/h9,14-15,18,22,26H,3-8,10-11H2 ,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
InChIKey	MFYSYFVPBJMHGN-ZPOLXVRWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C21 Steroids
Pubchem CID	222786
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Cortisone

Rxn ID	KEGG Reaction	Enzyme
R02836	Cortisol + NADP+ <=> Cortisone + NADPH + H+	Cortisol:NADP+ 11-oxidoreductase
R02834	Cortisol + NAD+ <=> Cortisone + NADH + H+	Cortisol:NAD+ 11-oxidoreductase
R02893	17alpha,21-Dihydroxy-5beta-pregnane-3,11,20-trione + NADP+ <=> Cortisone + NADPH + H+	17alpha,21-dihydroxy-5beta-pregnane-3,11,20-trione:NADP+ delta4-oxidoreductase

Table of KEGG human pathways containing Cortisone

Pathway ID	Human Pathway	# of reactions
hsa00140	Steroid hormone biosynthesis	3