RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0128177
RefMet name	Cortisone acetate
Systematic name	17alpha,21-dihydroxypregn-4-ene-3,11,20-trione acetate
Synonyms	PubChem Synonyms
Sum Composition	ST 23:5;O6	View other entries in RefMet with this sum composition
Exact mass	402.204240 (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	C23H30O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	35406 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9, 11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1
InChIKey	ITRJWOMZKQRYTA-RFZYENFJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)OCC(=O)[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C)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 acetate 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 acetate
External Links
Pubchem CID	5745
LIPID MAPS	LMST02030120
ChEBI ID	3897
KEGG ID	C08173
HMDB ID	HMDB0015459
Chemspider ID	5543
EPA CompTox	DTXCID50209223
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)