RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118221
RefMet name	Cernuine
Systematic name	(6S)-3,6-dimethyl-6,7-dihydro-5H-benzofuran-4-one
Synonyms	PubChem Synonyms
Exact mass	262.204513 (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	C16H26N2O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69325 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H26N2O/c1-11-8-12-4-2-6-15-17(12)14(9-11)10-13-5-3-7-16(19)18(13)15/h11-15H,2-10H2,1H3/t11-,12-,13?,14?,15-/m0/s1
InChIKey	IWSJXTCXZSUCNS-FOZYDTHFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H]1C[C@@H]2CCC[C@H]3N2C(C1)CC1CCCC(=O)N31 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 Cernuine 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 Cernuine
External Links
Pubchem CID	118701386
ChEBI ID	3560
KEGG ID	C09860
HMDB ID	HMDB0034150
EPA CompTox	DTXCID30964323
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)