RefMet Compound Details

RefMet ID	RM0128391
MW structure	35403 (View MW Metabolite Database details)
RefMet name	Desogestrel
Systematic name	13-ethyl-11-methylene-18,19-dinorpregn-4-en-20-yn-17alpha-ol
SMILES	CC[C@]12CC(=C)[C@@H]3[C@H]4CCCC=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	ST 22:4;O	View other entries in RefMet with this sum composition
Exact mass	310.229665 (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	C22H30O	View other entries in RefMet with this formula
InChI	InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,1 8-,19-,20+,21-,22-/m0/s1
InChIKey	RPLCPCMSCLEKRS-BPIQYHPVSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C21 Steroids
Pubchem CID	40973
ChEBI ID	4453
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)