RefMet Compound Details
MW structure | 69010 (View MW Metabolite Database details) | |
---|---|---|
RefMet name | Cimicifugoside | |
Systematic name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-12a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,8a,9,10,12,14,14a-dodecahydro-1H-picen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid | |
SMILES | C[C@@H]1CC2(C3C(C)(C(O)O2)O3)O[C@H]2C[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@H](CC[C@]65C[C@@]46C[C@H]([C@]3(C)[C@@H]12)OC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
Exact mass | 674.366615 (neutral) |