RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0128363
RefMet name	Cortisone
Systematic name	17alpha,21-dihydroxypregn-4-ene-3,11,20-trione
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	35394 (Download molfile/View MW Metabolite Database details)
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
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)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C21 Steroids
Distribution of Cortisone 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 Cortisone
External Links
Pubchem CID	222786
LIPID MAPS	LMST02030090
ChEBI ID	16962
KEGG ID	C00762
HMDB ID	HMDB0002802
Chemspider ID	193441
MetaCyc ID	CORTISONE
EPA CompTox	DTXCID90209222
Spectral data for Cortisone standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
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
R02834	Cortisol + NAD+ <=> Cortisone + NADH + H+	Cortisol:NAD+ 11-oxidoreductase
R02836	Cortisol + NADP+ <=> Cortisone + NADPH + H+	Cortisol:NADP+ 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