Mol:FL1DA9NC0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 39 42 0 0 0 0 0 0 0 0999 V2000 -1.9165 1.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9165 0.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4508 0.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9850 0.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9850 1.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4508 1.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5194 0.5595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5194 -0.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0679 -0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4309 0.2507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0679 0.7503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9419 -0.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7873 -1.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 -1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2124 -0.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7888 -0.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 -1.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2109 -0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2109 0.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7369 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2381 0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7394 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7394 1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2381 1.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7369 1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3821 0.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3821 0.0863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5194 1.6350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4001 1.0047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 1.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 1.2119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 1.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 1.3461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0873 0.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 -1.6551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7394 1.1782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2395 2.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 -0.8930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5176 -1.3949 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 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 7 1 0 0 0 0 8 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 9 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 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 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 2 26 1 0 0 0 0 26 27 2 0 0 0 0 5 28 1 0 0 0 0 7 29 1 1 0 0 0 11 30 1 1 0 0 0 11 31 1 6 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 14 35 1 0 0 0 0 26 36 1 0 0 0 0 36 37 1 0 0 0 0 12 38 1 0 0 0 0 38 39 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 38 39 M SBL 2 1 41 M SMT 2 OCH3 M SVB 2 41 -1.5243 0.0993 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 36 37 M SBL 1 1 39 M SMT 1 OCH3 M SVB 1 39 -2.7394 1.1782 S SKP 8 ID FL1DA9NC0002 KNApSAcK_ID C00000994 NAME Piperaduncin B CAS_RN 155023-55-5 FORMULA C29H30O8 EXACTMASS 506.194067936 AVERAGEMASS 506.5437 SMILES [C@@](C(C)(C)O)(O2)([C@]([H])(c(c4OC)c2c(c(c4)O)C(=O)CCc(c3)cccc3)c(c1)c(ccc1C(OC)=O)O)[H] M END