RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0188913
RefMet name	Dehydropipernonaline
Systematic name	(2E,4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)nona-2,4,8-trien-1-one
Synonyms	PubChem Synonyms
Exact mass	339.183444 (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	C21H25NO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	49170 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	KAYVDASZRFLFRZ-PQECNABGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(/C=C/C=C/C(=O)N1CCCCC1)C/C=C/c1ccc2c(c1)OCO2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Lysine alkaloids
Sub Class	Piperidine alkaloids
Distribution of Dehydropipernonaline 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 Dehydropipernonaline
External Links
Pubchem CID	6439947
ChEBI ID	174566
HMDB ID	HMDB0040811
Chemspider ID	4944315
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)