RefMet Compound Details

MW structure	71933 (View MW Metabolite Database details)
RefMet name	3-Acetoxypregn-16-en-12,20-dione
Systematic name	acetic acid [(8R,9S,10S,13S,14S)-17-acetyl-12-keto-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] ester
SMILES	CC(=O)C1=CC[C@H]2[C@@H]3CCC4CC(CC[C@]4(C)[C@H]3CC(=O)[C@]12C)OC(=O)C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	372.230060 (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	C23H32O4	View other entries in RefMet with this formula
InChI	InChI=1S/C23H32O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(27-14(2)25)9-10-22(15,3)20(17)12-21(26)23(18,19)4/h7,15-17,19-20H,5-6,8-12H2, 1-4H3/t15?,16?,17-,19-,20-,22-,23+/m0/s1
InChIKey	MPXJSJVWSXWSNI-QWCSTTASSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C21 Steroids
Pubchem CID	25134274
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)