RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0157158
RefMet name	Clidinium
Systematic name	3-{[hydroxy(diphenyl)acetyl]oxy}-1-methyl-1-azoniabicyclo[2.2.2]octane
Synonyms	PubChem Synonyms
Exact mass	352.191269 (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	C22H26NO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	49988 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q +1/t17-,20?,23+
InChIKey	HOOSGZJRQIVJSZ-NNBUQUNQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(c1ccccc1)(c1ccccc1)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Diphenylmethanes
Distribution of Clidinium 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 Clidinium
External Links
Pubchem CID	2784
ChEBI ID	3743
KEGG ID	C07853
HMDB ID	HMDB0014909
EPA CompTox	DTXCID4025379
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)