Mol:FL1DA9NR0008
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 31 34 0 0 0 0 0 0 0 0999 V2000 -2.2326 -1.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 -1.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 -1.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 -0.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 -0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2326 -0.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3973 -1.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 -1.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8529 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4347 -1.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0154 -1.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 -1.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 -0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0154 -0.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4347 -0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3973 -2.3827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 -2.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5634 -0.3204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8785 0.2982 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5642 0.1896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6298 0.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 1.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7523 1.3772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0011 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 0.1896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0079 1.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 2.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5960 1.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5898 -0.1925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0897 0.6736 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 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 7 16 2 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 5 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 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 20 25 1 1 0 0 0 19 26 1 1 0 0 0 23 27 1 1 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 6 30 1 0 0 0 0 30 31 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 30 31 M SBL 1 1 33 M SMT 1 OCH3 M SVB 1 33 -2.5898 -0.1925 S SKP 8 ID FL1DA9NR0008 KNApSAcK_ID C00008112 NAME Adunctin B CAS_RN 151484-74-1 FORMULA C26H30O4 EXACTMASS 406.21440944799997 AVERAGEMASS 406.51399999999995 SMILES c(c4)c(ccc4)CCC(=O)c(c31)c(O)cc(OC)c([C@@]([H])([C@](O3)(C)2)C[C@@H](C(C)C)C=C2)1 M END
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