RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0126156
RefMet name	Megestrol acetate
Systematic name	17alpha-hydroxy-6-methylpregna-4,6-diene-3,20-dione acetate
Synonyms	PubChem Synonyms
Sum Composition	ST 24:5;O4	View other entries in RefMet with this sum composition
Exact mass	384.230060 (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	C24H32O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	35404 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5 H3/t18-,19+,20+,22-,23+,24+/m1/s1
InChIKey	RQZAXGRLVPAYTJ-GQFGMJRRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1=C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@]3(C(=O)C)OC(=O)C)[C@@]2(C)CCC(=O)C=C12 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 Megestrol 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 Megestrol acetate
External Links
Pubchem CID	11683
LIPID MAPS	LMST02030118
ChEBI ID	6723
KEGG ID	C08151
EPA CompTox	DTXCID90208871
Spectral data for Megestrol acetate standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)