RefMet Compound Details

MW structure	70678 (View MW Metabolite Database details)
RefMet name	Lycodine
Systematic name	(2R,3R,4R,5S)-2-[(1R)-1-[(2R,3R,4R,5R)-5-[2-[(4aR,6R)-6-[(2R,3R,4R,5R)-5-[(1R)-1-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-2-hydroxy-ethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]allyloxy]-3,4-dihydroxy-tetrahydrofuran-2-yl]-2-hydroxy-ethoxy]-5-[(1R)-1,2-dihydroxyethyl]tetrahydrofuran-3,4-diol
SMILES	C[C@@H]1C[C@H]2Cc3c(cccn3)[C@@]3(C1)[C@@H]2CCCN3   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	242.178298 (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	C16H22N2	View other entries in RefMet with this formula
InChI	InChI=1S/C16H22N2/c1-11-8-12-9-15-14(5-2-6-17-15)16(10-11)13(12)4-3-7-18-16/h2,5-6,11-13,18H,3-4,7-10H2,1H3/t11-,12+,13-,16-/m1/s1
InChIKey	JJPMUZRSJKMFRK-OQMKEHIESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Benzenoids
Main Class	Phenanthrolines
Sub Class	Phenanthrolines
Pubchem CID	5462443
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)