RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108628
RefMet name	(S)-N-Methylcanadine
Systematic name	(13aS)-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolinium
Synonyms	PubChem Synonyms
Exact mass	354.170534 (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	C21H24NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50529 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2, 1-3H3/q+1/t17-,22?/m0/s1
InChIKey	IPABSWBNWMXCHM-LBOXEOMUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[N+]12CCc3cc4c(cc3[C@@H]2Cc2ccc(c(c2C1)OC)OC)OCO4 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tyrosine alkaloids
Sub Class	Protoberberine alkaloids
Distribution of (S)-N-Methylcanadine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting (S)-N-Methylcanadine
External Links
Pubchem CID	439844
ChEBI ID	16512
KEGG ID	C02915
MetaCyc ID	S-N-METHYLCANADINE
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)