Mol:FL1CADNI0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 33 0 0 0 0 0 0 0 0999 V2000 1.4912 1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4912 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0475 0.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0475 1.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 0.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9143 0.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1981 0.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7590 0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1981 -0.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7590 1.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3117 1.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8643 1.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8643 0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3117 0.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3117 -0.2953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2065 1.6189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 1.5920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4584 1.5330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4169 0.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4169 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9670 -0.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9670 -1.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5171 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0475 -0.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6036 -0.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6036 -1.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1597 -1.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0475 -1.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6038 0.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 0.6286 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 2 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 5 19 1 0 0 0 0 20 14 1 0 0 0 0 15 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 3 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 4 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 32 M SMT 1 OCH3 M SVB 1 32 2.8027 0.4223 S SKP 8 ID FL1CADNI0001 KNApSAcK_ID C00007115 NAME Antiarone D CAS_RN 130756-17-1 FORMULA C26H30O6 EXACTMASS 438.204238692 AVERAGEMASS 438.51279999999997 SMILES c(c1C(=O)C=Cc(c2)c(CC=C(C)C)c(OC)c(c2)O)(O)c(CC=C(C)C)c(cc(O)1)O M END