Mol:FL1DA9NR0011
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 0 0 0 0 0 0999 V2000 2.4950 -1.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1181 -1.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1181 -0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 0.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 -0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 -1.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 -1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4903 -1.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1794 -1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8392 -1.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8392 -0.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 0.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2147 -0.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2147 -1.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1794 -2.1450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 -2.0635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3116 0.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 0.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 0.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 1.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5894 2.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 1.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1181 1.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0164 0.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1124 1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0045 1.2228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9304 0.6064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 1.8663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 0.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 -0.1175 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 6 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 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 9 16 2 0 0 0 0 15 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 12 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 20 1 0 0 0 0 24 25 1 1 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 21 28 1 1 0 0 0 19 29 1 1 0 0 0 20 30 1 1 0 0 0 21 31 1 0 0 0 0 13 32 1 0 0 0 0 32 33 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 35 M SMT 1 ^OCH3 M SBV 1 35 -9.7835 5.8165 S SKP 8 ID FL1DA9NR0011 KNApSAcK_ID C00008115 NAME Adunctin E CAS_RN 151515-27-4 FORMULA C26H32O5 EXACTMASS 424.224974134 AVERAGEMASS 424.52927999999997 SMILES c(c23)(c(cc(c2C([H])(C4C(C)C)C(C(C)(O)CC4)([H])O3)OC)O)C(CCc(c1)cccc1)=O M END