Mol:FL3FADCS0016
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 57 62 0 0 0 0 0 0 0 0999 V2000 -0.0279 2.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0279 1.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6866 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 1.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 2.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6866 2.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8302 1.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8302 2.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 2.6553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 0.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6866 0.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7033 2.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4563 2.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2093 2.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2093 3.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4563 4.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7033 3.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0634 4.1502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 2.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9126 1.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2503 0.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6874 1.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 1.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0383 1.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 1.2338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0104 0.8716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8636 0.7980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4880 -0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 -0.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9731 -0.8604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 -1.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4880 -2.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 -1.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4880 0.3263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2369 -1.7520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6229 -2.5678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1111 -2.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4764 -3.0764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0974 -3.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6809 -3.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2636 -3.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8464 -3.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0974 -4.1502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8464 -2.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5452 -1.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2441 -2.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2441 -3.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5452 -3.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9415 -1.8884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3216 2.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4340 1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5649 1.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7489 2.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1618 -2.9709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4340 -2.7946 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 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 2 0 0 0 0 3 12 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 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 13 1 0 0 0 0 16 19 1 0 0 0 0 1 20 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 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 2 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 1 0 0 0 32 33 1 1 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 35 30 1 0 0 0 0 30 36 1 0 0 0 0 35 37 1 0 0 0 0 34 38 1 0 0 0 0 33 39 1 0 0 0 0 31 29 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 41 45 2 0 0 0 0 44 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 44 1 0 0 0 0 48 51 1 0 0 0 0 52 53 1 0 0 0 0 15 52 1 0 0 0 0 54 55 1 0 0 0 0 26 54 1 0 0 0 0 56 57 1 0 0 0 0 49 56 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 52 53 M SBL 1 1 58 M SMT 1 OCH3 M SBV 1 58 -1.1123 0.6422 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 54 55 M SBL 2 1 60 M SMT 2 ^ CH2OH M SBV 2 60 0.5265 -0.5265 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 56 57 M SBL 3 1 62 M SMT 3 ^ OCH3 M SBV 3 62 0.9177 -0.1272 S SKP 5 ID FL3FADCS0016 FORMULA C38H40O19 EXACTMASS 800.216379098 AVERAGEMASS 800.7128 SMILES C(c(c6)ccc(c(OC)6)O)=CC(=O)OCC(C(O)1)OC(OC(C2c(c5O)c(cc(c45)OC(=CC4=O)c(c3)ccc(O)c3OC)O)C(O)C(C(O2)CO)O)C(O)C1O M END
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