RefMet Compound Details
MW structure | 52920 (View MW Metabolite Database details) | |
---|---|---|
RefMet name | Aconitine | |
Systematic name | 20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate | |
SMILES | CCN1C[C@]2(COC)[C@@H](C[C@@H]([C@@]34[C@@H]5C[C@]6([C@@H]([C@@H]5[C@@]([C@@H]([C@@H]([C@H]23)OC)C14)([C@H]([C@@H]6OC)O)OC(=O)C)OC(=O)c1ccccc1)O)OC)O Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
Exact mass | 645.314911 (neutral) |