Mol:FL1CA9NP0007
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 30 32 0 0 0 0 0 0 0 0999 V2000 1.3001 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3001 -1.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8564 -1.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4127 -1.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4127 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8564 -0.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1669 -1.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7232 -1.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3892 -1.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9502 -1.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3892 -2.2015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9502 -0.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -0.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0555 -0.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0555 -1.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -1.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -2.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 -0.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 0.3682 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9502 0.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 0.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1413 0.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6801 0.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1413 1.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 0.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3799 1.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3799 2.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0789 0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4127 0.0297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9127 0.8957 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 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 13 1 0 0 0 0 19 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 19 1 0 0 0 0 23 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 14 29 1 0 0 0 0 29 30 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 29 30 M SBL 1 1 31 M SMT 1 OCH3 M SVB 1 31 -2.4127 0.0297 S SKP 8 ID FL1CA9NP0007 KNApSAcK_ID C00007131 NAME Boesenbergin A CAS_RN 81943-62-6 FORMULA C26H28O4 EXACTMASS 404.19875938399997 AVERAGEMASS 404.49812 SMILES C(CC=C(C)C)C(O3)(C)C=Cc(c13)c(OC)cc(c1C(=O)C=Cc(c2)cccc2)O M END
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