RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0040532
RefMet name	Cassine
Systematic name	12-[(2S,5R,6R)-5-hydroxy-6-methyl-2-piperidyl]dodecan-2-one
Synonyms	PubChem Synonyms
Exact mass	297.266779 (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	C18H35NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68384 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H35NO2/c1-15(20)11-9-7-5-3-4-6-8-10-12-17-13-14-18(21)16(2)19-17/h16-19,21H,3-14H2,1-2H3/t16-,17+,18-/m1/s1
InChIKey	QPRMGHKASRLPJP-FGTMMUONSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)CCCCCCCCCC[C@H]1CC[C@H]([C@@H](C)N1)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Alkaloids
Sub Class	Other alkaloids
Distribution of Cassine 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 Cassine
External Links
Pubchem CID	193405
ChEBI ID	3456
KEGG ID	C10136
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)