RefMet Compound Details

MW structure	68307 (View MW Metabolite Database details)
RefMet name	Trilobine
Systematic name	1'-methylspiro[isobenzofuran-3,2'-pyrrolidine]-1-one
SMILES	CN1CCc2cc3c4cc2[C@@H]1Cc1ccc(c(c1)Oc1ccc(cc1)CC1c2c(CCN1)cc(c(c2O4)O3)OC)OC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	562.246772 (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	C35H34N2O5	View other entries in RefMet with this formula
InChI	InChI=1S/C35H34N2O5/c1-37-13-11-22-17-30-31-19-25(22)27(37)15-21-6-9-28(38-2)29(16-21)40-24-7-4-20(5-8-24)14-26-33-23(10-12-36-26) 18-32(39-3)34(41-30)35(33)42-31/h4-9,16-19,26-27,36H,10-15H2,1-3H3/t26?,27-/m0/s1
InChIKey	XZAXGQMTBGFTFE-GEVKEYJPSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Lignans
Main Class	Lignans
Sub Class	Lignans
Pubchem CID	118701115
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)