Mol:FL7AACGL0024
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 37 40 0 0 0 0 0 0 0 0999 V2000 -3.3236 0.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3236 0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7673 -0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 0.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7673 1.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6547 -0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0984 0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0984 0.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6547 1.0340 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.5423 1.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0247 0.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 1.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 1.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0247 2.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5423 1.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8797 1.0338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1585 2.0158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7673 -0.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6823 -0.6503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8206 -0.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5523 -1.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0681 -0.9912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5871 -1.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8554 -0.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3395 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3224 -0.8075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4812 -0.2926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -0.6741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1367 -0.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -1.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9099 -2.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9099 -2.6704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3822 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0247 2.6704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8797 -1.9604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3822 -1.0998 0.0000 O 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 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 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 1 17 1 0 0 0 0 14 18 1 0 0 0 0 3 19 1 0 0 0 0 20 8 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 22 20 1 0 0 0 0 24 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 15 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 2 0 0 0 0 S SKP 8 ID FL7AACGL0024 KNApSAcK_ID C00006794 NAME Ophrysanin CAS_RN 104937-44-2 FORMULA C23H21O14 EXACTMASS 521.09313038 AVERAGEMASS 521.40444 SMILES OC(C(Oc(c3c(c4)ccc(c4O)O)cc(c(O)2)c([o+1]3)cc(O)c2)1)C(C(C(O1)COC(=O)C(O)=O)O)O M END
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