Mol:FL1CAENI0001
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 32 33 0 0 0 0 0 0 0 0999 V2000 0.8451 0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4014 -0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9577 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9577 0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4014 0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1444 -0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 -0.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5289 -0.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 -1.2830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5289 0.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 0.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6342 0.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6342 -0.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 -0.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 -1.2657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9764 0.6485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 -0.6422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2282 0.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4014 1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8453 1.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8453 2.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2892 2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4014 2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4014 -1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9575 -1.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9575 -2.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5136 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4014 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 0.6422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2282 0.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 8 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 10 1 0 0 0 0 16 17 1 0 0 0 0 12 18 1 0 0 0 0 4 19 1 0 0 0 0 20 14 1 0 0 0 0 6 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 3 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 5 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 32 M SMT 1 OCH3 M SBV 1 32 -6.1847 4.0660 S SKP 8 ID FL1CAENI0001 KNApSAcK_ID C00007113 NAME Antiarone E CAS_RN 130756-18-2 FORMULA C26H30O6 EXACTMASS 438.204238692 AVERAGEMASS 438.51279999999997 SMILES c(c(C=CC(=O)c(c2O)c(cc(c2)O)O)1)(c(O)c(c(CC=C(C)C)c1)OC)CC=C(C)C M END
</pre>