RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0020557
RefMet name	Isolobinine
Systematic name	2-[(2S,6S)-6-(2-hydroxybutyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]-1-phenyl-ethanone
Synonyms	PubChem Synonyms
Exact mass	287.188529 (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	C18H25NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69390 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H25NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-10,15-17,20H,3,11-13H2,1-2H3/t15-,16+,17?/m1/s1
InChIKey	SEUNPTJHBYYPOX-GARXDOFDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCC(C[C@H]1C=CC[C@@H](CC(=O)c2ccccc2)N1C)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Acetophenones
Distribution of Isolobinine 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 Isolobinine
External Links
Pubchem CID	442643
ChEBI ID	6023
KEGG ID	C10153
EPA CompTox	DTXCID70964367
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)