RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108869
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
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	70678 (Download molfile/View MW Metabolite Database details)
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
SMILES	C[C@@H]1C[C@H]2Cc3c(cccn3)[C@@]3(C1)[C@@H]2CCCN3 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Phenanthrolines
Sub Class	Phenanthrolines
Distribution of Lycodine 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 Lycodine
External Links
Pubchem CID	5462443
ChEBI ID	6591
KEGG ID	C09876
HMDB ID	HMDB0254255
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)