RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0194368
RefMet name	Norgestrel
Systematic name	13-ethyl-17alpha-hydroxy-18,19-dinorpregn-4-en-20-yn-3-one
Synonyms	PubChem Synonyms
Exact mass	312.20893 (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	C21H28O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	35405 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	WWYNJERNGUHSAO-XUDSTZEESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=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 Norgestrel 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 Norgestrel
External Links
Pubchem CID	13109
LIPID MAPS	LMST02030119
ChEBI ID	6443
KEGG ID	C08149
HMDB ID	HMDB0014511
Chemspider ID	12560
EPA CompTox	DTXCID90208770
Spectral data for Norgestrel standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)