Mol:FL1CQUNM0004
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 23 24 0 0 0 0 0 0 0 0999 V2000 -1.4980 0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4980 -0.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 -0.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5685 -0.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5685 0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 0.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 -1.0986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 0.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3591 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8223 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7488 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 0.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7488 0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 0.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 -1.0970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7544 0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 1.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8223 -1.0970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 0.5743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2120 0.5743 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 1 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 5 8 2 0 0 0 0 4 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 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 9 18 2 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 11 21 1 0 0 0 0 1 22 1 0 0 0 0 22 23 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 22 23 M SBL 1 1 23 M SMT 1 ^OCH3 M SBV 1 23 -4.3322 2.8018 S SKP 8 ID FL1CQUNM0004 KNApSAcK_ID C00007982 NAME Syzygiol CAS_RN 133056-30-1 FORMULA C18H18O5 EXACTMASS 314.115423686 AVERAGEMASS 314.33252 SMILES C(C(=C(O)2)C(C(C(OC)=C2)(C)C)=O)(=O)C=C(O)c(c1)cccc1 M END
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