Mol:FL4DAANF0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 26 29 0 0 0 0 0 0 0 0999 V2000 -1.1070 -0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5861 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 -0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5861 0.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1070 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4556 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9765 -0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9765 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4556 0.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4556 -1.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0313 0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0313 1.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0991 1.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5861 -1.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 0.3244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0326 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7428 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0764 -0.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 4 1 0 0 0 0 9 11 1 6 0 0 0 7 12 2 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 11 1 0 0 0 0 8 18 1 1 0 0 0 15 19 1 0 0 0 0 2 20 1 0 0 0 0 6 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 1 1 0 0 0 0 22 24 1 6 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 S SKP 8 ID FL4DAANF0001 KNApSAcK_ID C00008614 NAME Shuterol CAS_RN 105377-76-2 FORMULA C20H18O6 EXACTMASS 354.110338308 AVERAGEMASS 354.35332 SMILES c(c4)c(ccc(O)4)C(C3O)Oc(c(C3=O)2)cc(O1)c(c2O)CC1C(C)=C M END