RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108587
RefMet name	Guvacoline
Systematic name	methyl 1,2,3,6-tetrahydropyridine-5-carboxylate
Synonyms	PubChem Synonyms
Exact mass	141.078979 (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	C7H11NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	129945 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C7H11NO2/c1-10-7(9)6-3-2-4-8-5-6/h3,8H,2,4-5H2,1H3
InChIKey	DYPLDWLIOGXSSE-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COC(=O)C1=CCCNC1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Pyridine alkaloids
Sub Class	Nicotinic acid alkaloids
Distribution of Guvacoline 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 Guvacoline
External Links
Pubchem CID	160492
ChEBI ID	80754
EPA CompTox	DTXCID40120296
ChEMBL DB	CHEMBL268808
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)