Mol:FL2FA9NI0008
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 25 27 0 0 0 0 0 0 0 0999 V2000 -1.6796 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 -0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1233 -1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 -0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1233 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0107 -1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5456 -0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5456 -0.3211 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0107 0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1017 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6687 -0.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6687 0.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1017 0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0107 -1.8284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1233 -1.9268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1233 0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 0.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 1.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2357 1.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 1.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0368 0.2976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 1.1636 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 4 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 5 1 0 0 0 0 9 11 1 0 0 0 0 11 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 11 1 0 0 0 0 7 17 2 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 1 24 1 0 0 0 0 24 25 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 24 25 M SBL 1 1 26 M SMT 1 OCH3 M SVB 1 26 -2.0368 0.2976 S SKP 8 ID FL2FA9NI0008 KNApSAcK_ID C00008177 NAME Tephrinone CAS_RN 75350-44-6 FORMULA C21H22O4 EXACTMASS 338.151809192 AVERAGEMASS 338.39698 SMILES COc(c3)c(CC=C(C)C)c(c(c(O)3)2)OC(CC(=O)2)c(c1)cccc1 M END
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