RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0007261
RefMet name	Convolvine
Systematic name	8-azabicyclo[3.2.1]octan-3-yl 3,4-dimethoxybenzoate
Synonyms	PubChem Synonyms
Exact mass	291.147058 (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	C16H21NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68446 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H21NO4/c1-19-14-6-3-10(7-15(14)20-2)16(18)21-13-8-11-4-5-12(9-13)17-11/h3,6-7,11-13,17H,4-5,8-9H2,1-2H3
InChIKey	HDLNHIIKSUHARQ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1ccc(cc1OC)C(=O)OC1CC2CCC(C1)N2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Benzoic acids
Distribution of Convolvine 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 Convolvine
External Links
Pubchem CID	279064
ChEBI ID	3870
KEGG ID	C10856
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)