RefMet Compound Details

RefMet ID	RM0041312
MW structure	48347 (View MW Metabolite Database details)
RefMet name	2,4-Dodecadienoic acid pyrrolidide
Systematic name	(2E,4E)-1-(pyrrolidin-1-yl)dodeca-2,4-dien-1-one
SMILES	CCCCCCC/C=C/C=C/C(=O)N1CCCC1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	249.209264 (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	C16H27NO	View other entries in RefMet with this formula
InChI	InChI=1S/C16H27NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h8-10,13H,2-7,11-12,14-15H2,1H3/b9-8+,13-10+
InChIKey	UAIYHWLHQSKQLW-PEGOPYGQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Alkaloids
Main Class	Ornithine alkaloids
Sub Class	Pyrrolidine alkaloids
Pubchem CID	10999431
ChEBI ID	70093
Annotation level	2   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)