Mol:Alisol B acetate
From Metabolomics.JP
ACD/Labs12010713182D 40 44 0 0 1 0 0 0 0 0 1 V2000 31.1537 -5.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0018 -4.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8500 -5.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6982 -4.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3055 -4.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6355 -4.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9705 -3.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3651 -3.6264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.7873 -5.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5760 -3.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8500 -6.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2425 -9.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2425 -10.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0906 -8.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0906 -11.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9388 -9.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9388 -10.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5462 -9.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5462 -10.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3943 -8.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3943 -11.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6981 -7.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6981 -8.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5462 -6.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3944 -7.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7870 -11.2169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2425 -7.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5462 -7.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3943 -9.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2426 -6.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6981 -9.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3118 -12.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2158 -12.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4207 -11.9861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.0019 -7.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0019 -8.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3056 -7.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4574 -6.5618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1538 -6.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3056 -8.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 6 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 11 3 1 6 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 17 16 1 0 0 0 0 19 18 1 0 0 0 0 21 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 12 1 0 0 0 0 24 22 1 0 0 0 0 18 23 1 0 0 0 0 25 24 1 0 0 0 0 20 18 1 0 0 0 0 20 25 1 0 0 0 0 17 26 2 0 0 0 0 12 27 1 1 0 0 0 18 28 1 6 0 0 0 20 29 1 1 0 0 0 25 30 1 1 0 0 0 23 31 1 1 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 13 34 1 6 0 0 0 11 22 2 0 0 0 0 36 35 1 0 0 0 0 11 35 1 0 0 0 0 23 22 1 0 0 0 0 23 36 1 0 0 0 0 38 37 2 0 0 0 0 39 37 1 0 0 0 0 40 37 1 0 0 0 0 1 39 1 1 0 0 0 S SKP 5 ID Alisol B acetate FORMULA C32H50O5 EXACTMASS 514.36582471 AVERAGEMASS 514.7364 SMILES C(C5([H])1)(C(=O)CCC1(C(C(CC5)(C)4)(C(O)CC(C43C)=C(CC3)C(C)CC(OC(C)=O)C([H])(O2)C2(C)C)[H])C)(C)C M END
