RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0204062
RefMet name	Ecgonine methyl ester
Systematic name	(1R,2R,3S,5S)-2-(methoxycarbonyl)tropan-3-ol;methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Synonyms	PubChem Synonyms
Exact mass	199.120843 (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	C10H17NO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	54416 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	QIQNNBXHAYSQRY-UYXSQOIJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)O)C(=O)OC 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 Ecgonine methyl ester 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 Ecgonine methyl ester
External Links
Pubchem CID	104904
ChEBI ID	31529
MetaCyc ID	CPD-9777
EPA CompTox	DTXCID40812568
Spectral data for Ecgonine methyl ester standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)