RefMet Compound Details
MW structure | 28327 (View MW Metabolite Database details) | |
---|---|---|
RefMet name | Thapsigargin | |
Systematic name | [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate | |
SMILES | CCCCCCCC(=O)O[C@H]1[C@H]2C(=C(C)[C@@H]1OC(=O)/C(=C\C)/C)[C@H]1[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@@](C)(C(=O)O1)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
Exact mass | 650.330230 (neutral) |