Mol:FLIHFANF0001
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 30 33 0 0 0 0 0 0 0 0999 V2000 -1.5195 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5195 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9632 -0.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4069 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4069 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9632 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1494 -0.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7057 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7057 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1494 1.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2618 -0.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2618 -0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8566 -1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 -0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 -0.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8566 0.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2618 1.0084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 0.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5080 0.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 -0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1501 0.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4712 -0.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4712 0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1494 -0.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7567 -1.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4712 -1.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6852 1.5816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2487 2.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3996 -0.4367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6852 -0.8492 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 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 11 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 11 1 0 0 0 0 9 17 2 0 0 0 0 1 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 2 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 7 24 1 0 0 0 0 14 25 1 0 0 0 0 25 26 1 0 0 0 0 6 27 1 0 0 0 0 27 28 1 0 0 0 0 3 29 1 0 0 0 0 29 30 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 29 30 M SBL 3 1 32 M SMT 3 OCH3 M SVB 3 32 -1.3996 -0.4367 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 27 28 M SBL 2 1 30 M SMT 2 OCH3 M SVB 2 30 -0.6852 1.5816 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 25 26 M SBL 1 1 28 M SMT 1 OCH3 M SVB 1 28 2.7567 -1.1691 S SKP 8 ID FLIHFANF0001 KNApSAcK_ID C00010045 NAME Thonningine B CAS_RN 86989-17-5 FORMULA C23H20O7 EXACTMASS 408.120902994 AVERAGEMASS 408.40070000000003 SMILES O(C)c(c1)ccc(C(=C(O)4)C(Oc(c43)c(c(o2)c(c(OC)3)cc(C(C)=C)2)OC)=O)c1 M END
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