RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0159974
RefMet name	Benzoyl ecgonine
Systematic name	(2R,3S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	289.131409 (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	C16H19NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	49571 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14 +/m0/s1
InChIKey	GVGYEFKIHJTNQZ-CLRIEMFWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CN1C2CCC1[C@H]([C@H](C2)OC(=O)c1ccccc1)C(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Ornithine alkaloids
Sub Class	Tropane alkaloids
Distribution of Benzoyl ecgonine 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 Benzoyl ecgonine
External Links
Pubchem CID	442997
ChEBI ID	181959
KEGG ID	C10847
HMDB ID	HMDB0041836
Chemspider ID	391300
Spectral data for Benzoyl ecgonine standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)