RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0128391
RefMet name	Desogestrel
Systematic name	13-ethyl-11-methylene-18,19-dinorpregn-4-en-20-yn-17alpha-ol
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	35403 (Download molfile/View MW Metabolite Database details)
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
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)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C21 Steroids
Distribution of Desogestrel 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 Desogestrel
External Links
Pubchem CID	40973
LIPID MAPS	LMST02030104
ChEBI ID	4453
KEGG ID	C07629
HMDB ID	HMDB0014449
Chemspider ID	37400
EPA CompTox	DTXCID00208847
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)