Mol:FL7ACIGL0001
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 47 51 0 0 0 0 0 0 0 0999 V2000 -1.7223 0.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7223 -0.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 -0.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 0.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 0.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0533 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 -0.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 0.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0533 0.6680 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.0591 0.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6260 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1930 0.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1930 1.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6260 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 1.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0590 1.8226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 -1.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9191 -1.0162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0765 -0.7161 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7757 -1.2372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3541 -1.0718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 -1.2372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2370 -0.7161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6585 -0.8814 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5178 -0.8658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -0.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6711 -0.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4897 -1.4299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1185 -1.9198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5840 -1.7120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9731 -1.8600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4431 -1.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9107 -1.5783 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0806 -1.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4689 -2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2778 -2.2261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1930 0.6679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1930 0.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9094 2.2261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 3.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0795 0.9656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5795 1.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1358 -1.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1358 -2.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6031 -1.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1865 -0.4527 0.0000 O 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 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 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 19 8 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 1 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 25 27 1 0 0 0 0 24 28 1 0 0 0 0 21 19 1 0 0 0 0 29 30 1 1 0 0 0 30 31 1 1 0 0 0 32 31 1 1 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 29 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 18 1 0 0 0 0 13 38 1 0 0 0 0 38 39 1 0 0 0 0 15 40 1 0 0 0 0 40 41 1 0 0 0 0 1 42 1 0 0 0 0 42 43 1 0 0 0 0 23 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 M STY 1 5 SUP M SLB 1 5 5 M SAL 5 2 46 47 M SBL 5 1 50 M SMT 5 CH2OH M SVB 5 50 -3.3091 -0.7942 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 44 45 M SBL 4 1 48 M SMT 4 CH2OH M SVB 4 48 3.2891 -1.2104 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 42 43 M SBL 3 1 46 M SMT 3 OCH3 M SVB 3 46 -2.0795 0.9656 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 40 41 M SBL 2 1 44 M SMT 2 OCH3 M SVB 2 44 1.9094 2.2261 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 38 39 M SBL 1 1 42 M SMT 1 OCH3 M SVB 1 42 2.4026 0.4617 S SKP 8 ID FL7ACIGL0001 KNApSAcK_ID C00006751 NAME Hirsutin CAS_RN 32221-58-2 FORMULA C30H37O17 EXACTMASS 669.203074758 AVERAGEMASS 669.60458 SMILES [C@@H](CO)(O1)[C@H](O)C(C(O)[C@@H]1Oc(c4c(c5)cc(OC)c(O)c(OC)5)cc(c([o+1]4)3)c(cc(OC)c3)O[C@@H]([C@@H](O)2)OC([C@H](O)[C@@H]2O)CO)O M END
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