Mol:FL1B1CNF0002
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 25 29 0 0 0 0 0 0 0 0999 V2000 -0.6090 -1.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0682 -1.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -1.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7358 -2.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 -2.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 -2.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 -1.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2456 -0.7802 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8437 -0.7384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3058 -1.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 -0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7644 -0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 0.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 0.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 -1.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5923 -1.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3295 -2.1732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0277 -1.3672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5597 -1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 -0.5511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2666 -0.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9094 0.5963 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 14 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 15 1 0 0 0 0 8 24 1 0 0 0 0 24 25 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 24 25 M SBL 1 1 28 M SMT 1 OCH3 M SVB 1 28 0.6438 0.1186 S SKP 8 ID FL1B1CNF0002 KNApSAcK_ID C00008075 NAME Castillene D CAS_RN 126585-63-5 FORMULA C19H14O6 EXACTMASS 338.07903818 AVERAGEMASS 338.31086000000005 SMILES c(c51)(OCO5)ccc(CC(O4)(C(c(c43)ccc(c32)occ2)=O)OC)c1 M END
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