RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0205087
RefMet name	Norgestimate
Synonyms	PubChem Synonyms
Exact mass	369.230394 (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	C23H31NO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43214 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	KIQQMECNKUGGKA-NMYWJIRASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC[C@]12CC[C@@H]3[C@H]4CC/C(=NO)/C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)OC(=O)C 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 Norgestimate 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 Norgestimate
External Links
Pubchem CID	6540478
ChEBI ID	50815
HMDB ID	HMDB0015092
Chemspider ID	5022837
EPA CompTox	DTXCID50210177
Spectral data for Norgestimate standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)