Mol:FL1B19NF0001
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 22 25 0 0 0 0 0 0 0 0999 V2000 -0.2937 -1.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7530 -1.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3164 -1.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4205 -2.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9612 -2.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 -2.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2147 -1.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0696 -0.9967 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5284 -0.9549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 -1.7678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6935 -1.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0797 -0.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3709 -1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9533 -1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2445 -0.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9533 -0.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3709 -0.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8457 -1.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 -1.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0142 -2.3897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5819 -0.3862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 0.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 2 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 3 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 4 1 0 0 0 0 8 21 1 0 0 0 0 21 22 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 21 22 M SBL 1 1 24 M SMT 1 OCH3 M SVB 1 24 0.959 -0.0978 S SKP 8 ID FL1B19NF0001 KNApSAcK_ID C00008072 NAME Castillene A CAS_RN 126585-60-2 FORMULA C18H14O4 EXACTMASS 294.089208936 AVERAGEMASS 294.30136 SMILES C(C(O4)(C(c(c43)ccc(c32)occ2)=O)OC)c(c1)cccc1 M END
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