Mol:FL3FADNI0001
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 32 34 0 0 0 0 0 0 0 0999 V2000 0.1799 -0.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1799 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7362 -1.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2925 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2925 -0.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7362 0.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8488 -1.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8488 0.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8488 -1.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9612 0.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5282 -0.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0952 0.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0952 0.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5282 1.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9612 0.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3762 0.2114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0952 0.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5237 -1.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6087 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0538 -1.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5001 -0.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9476 -1.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0538 -1.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 -0.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8437 -1.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8437 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 -0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7362 -1.7153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8116 1.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 2.6669 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 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 2 0 0 0 0 9 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 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 1 18 1 0 0 0 0 19 15 1 0 0 0 0 2 20 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 22 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 20 29 1 0 0 0 0 29 27 2 0 0 0 0 3 30 1 0 0 0 0 16 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 33 M SMT 1 OCH3 M SVB 1 33 3.8116 1.7696 S SKP 8 ID FL3FADNI0001 KNApSAcK_ID C00004035 NAME Cannflavin A CAS_RN 76735-57-4 FORMULA C26H28O6 EXACTMASS 436.188588628 AVERAGEMASS 436.49692 SMILES O(c23)C(=CC(c(c(O)c(c(O)c3)CC=C(CCC=C(C)C)C)2)=O)c(c1)cc(OC)c(c1)O M END
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