RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0201021
RefMet name	Securinine
Systematic name	8-nonyl-1,5,9,13-tetrazacycloheptadecan-6-one
Synonyms	PubChem Synonyms
Exact mass	217.110279 (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	C13H15NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69482 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	SWZMSZQQJRKFBP-ZNVNOEFISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1CCN2C3C=CC4=CC(=O)O[C@]4(C3)[C@H]2C1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Lysine alkaloids
Sub Class	Quinolizidine alkaloids
Distribution of Securinine 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 Securinine
External Links
Pubchem CID	21823
ChEBI ID	9079
KEGG ID	C10614
EPA CompTox	DTXCID80210004
Spectral data for Securinine standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)