Mol:FL1CAFNR0001
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 30 32 0 0 0 0 0 0 0 0999 V2000 0.8244 1.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3807 0.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9370 0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9370 1.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3807 1.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4326 0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 0.3067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9887 0.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5496 0.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 -0.3340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5496 1.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1023 1.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6549 1.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6549 0.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1023 0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1023 -0.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 1.5975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2076 1.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3245 -0.4427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0992 -0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 0.9405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0649 -0.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 -0.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4769 -1.2441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1402 -1.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4931 1.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 1.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8030 0.1279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6691 -0.3720 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 1 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 19 14 1 0 0 0 0 8 20 1 0 0 0 0 20 21 1 0 0 0 0 21 3 1 0 0 0 0 8 22 1 1 0 0 0 20 23 1 1 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 5 27 1 0 0 0 0 27 28 1 0 0 0 0 4 29 1 0 0 0 0 29 30 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 29 30 M SBL 2 1 31 M SMT 2 OCH3 M SVB 2 31 2.1358 0.4216 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 27 28 M SBL 1 1 29 M SMT 1 OCH3 M SVB 1 29 2.4931 1.5913 S SKP 8 ID FL1CAFNR0001 KNApSAcK_ID C00007111 NAME Antiarone K CAS_RN 137196-97-5 FORMULA C22H26O7 EXACTMASS 402.167853186 AVERAGEMASS 402.43764 SMILES C(C)(C)(O)[C@H](C1)[C@@](CC(=O)c(c3O)c(cc(c3)O)O)([H])c(c2)c(c(OC)c(c2)OC)1 M END
</pre>