Mol:FL1CAENR0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 34 36 0 0 0 0 0 0 0 0999 V2000 0.7832 0.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7832 -0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3395 -0.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8958 -0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8958 0.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3395 0.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 -0.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 -0.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9061 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4671 -0.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9061 -1.3657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4671 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0197 0.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5723 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5723 -0.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0197 -0.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0197 -1.3484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9145 0.5658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4519 -0.7456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 0.4799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3395 1.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7834 1.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7834 2.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3395 2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1132 -1.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 -1.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7244 -1.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 -2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 -2.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 0.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4519 0.5389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 0.1264 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 4 19 1 0 0 0 0 20 14 1 0 0 0 0 6 21 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 23 25 1 0 0 0 0 8 26 1 0 0 0 0 26 27 1 0 0 0 0 27 3 1 0 0 0 0 26 28 1 1 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 8 32 1 1 0 0 0 5 33 1 0 0 0 0 33 34 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 33 34 M SBL 1 1 35 M SMT 1 OCH3 M SBV 1 35 -6.2466 3.9626 S SKP 8 ID FL1CAENR0001 KNApSAcK_ID C00007114 NAME Antiarone J CAS_RN 137196-96-4 FORMULA C26H32O7 EXACTMASS 456.214803378 AVERAGEMASS 456.52807999999993 SMILES CC(C)(O)C(C1)C(CC(=O)c(c(O)3)c(O)cc(c3)O)(c(c2)c(c(c(OC)c(CC=C(C)C)2)O)1)[H] M END