RefMet Compound Details
MW structure | 68919 (View MW Metabolite Database details) | |
---|---|---|
RefMet name | Mesaconitine | |
Systematic name | (2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromenylium-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol | |
SMILES | CC(=O)O[C@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)[C@]23[C@H](C[C@H]([C@]4(CN(C)C3C1[C@@H]([C@@H]24)OC)COC)O)OC Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
Exact mass | 631.299261 (neutral) |