Mol:FL63ACNC0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 39 42 0 0 0 0 0 0 0 0999 V2000 -0.6846 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6846 -1.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1283 -1.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 -1.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1283 -0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9843 -1.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5406 -1.4104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5406 -0.7680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9843 -0.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 -0.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2307 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2307 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 0.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7975 0.5350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1283 -2.3737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 -1.7314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 1.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1283 0.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 1.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 1.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 0.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 -0.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7663 0.8850 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2819 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1879 1.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 2.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5607 0.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2407 -0.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7663 1.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7975 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0923 2.0993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5923 2.9653 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 1 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 9 11 1 6 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 14 17 1 0 0 0 0 3 18 1 0 0 0 0 8 19 1 1 0 0 0 15 20 1 0 0 0 0 6 21 1 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 26 1 0 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 27 34 1 0 0 0 0 1 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 25 38 1 0 0 0 0 38 39 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 38 39 M SBL 1 1 41 M SMT 1 OCH3 M SVB 1 41 -2.0923 2.0993 S SKP 8 ID FL63ACNC0002 KNApSAcK_ID C00008970 NAME Pilosanol A CAS_RN 142542-76-5 FORMULA C29H32O10 EXACTMASS 540.199547244 AVERAGEMASS 540.5583799999999 SMILES c(c1)c(c(cc1[C@H]([C@H]4O)Oc(c2C4)c(Cc(c3O)c(O)c(c(OC)c3C(=O)C(C)CC)C)c(cc(O)2)O)O)O M END