Mol:FL1CAENI0002
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 32 33 0 0 0 0 0 0 0 0999 V2000 1.3126 1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3126 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8689 0.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8689 1.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1794 0.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7357 0.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 0.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 -0.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 1.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4903 1.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 1.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4903 0.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4903 -0.2953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3851 1.6189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9813 0.3075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6370 1.5330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5955 0.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5955 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1456 -0.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1456 -1.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6958 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8689 -0.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 -0.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 -1.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 -1.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8689 -1.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9813 1.5920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 1.1795 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 4 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 5 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 SBV 1 32 -5.7172 5.0158 S SKP 8 ID FL1CAENI0002 KNApSAcK_ID C00007116 NAME Antiarone C CAS_RN 130756-16-0 FORMULA C26H30O6 EXACTMASS 438.204238692 AVERAGEMASS 438.51279999999997 SMILES c(c1C(C=Cc(c2CC=C(C)C)ccc(c2O)OC)=O)(O)c(CC=C(C)C)c(cc(O)1)O M END
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