Mol:FL5FAAGS0039
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 49 54 0 0 0 0 0 0 0 0999 V2000 -2.0005 1.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 0.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 0.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 1.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 1.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1428 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 0.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 1.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1428 1.5752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1428 -0.7752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5714 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2996 1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0276 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0276 2.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2996 2.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5714 2.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -0.7343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7146 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7556 2.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6609 -0.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3708 1.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4709 1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9500 1.8956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9360 2.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8359 3.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3568 2.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 3.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1781 3.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1933 2.6773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1005 1.3009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3463 -1.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0627 -1.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8671 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1330 -0.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0609 -1.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5600 -1.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1765 -2.1357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 -1.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 -2.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1977 -2.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7752 -1.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7027 -1.1044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 -1.5165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1977 -1.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7288 -2.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1447 -3.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1977 -2.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1933 -2.9727 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 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 9 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 1 19 1 0 0 0 0 15 20 1 0 0 0 0 8 21 1 0 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 1 0 0 0 27 22 1 1 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 27 30 1 0 0 0 0 22 31 1 0 0 0 0 23 19 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 1 0 0 0 35 34 1 1 0 0 0 35 36 1 0 0 0 0 36 32 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 39 40 1 1 0 0 0 40 41 1 1 0 0 0 42 41 1 1 0 0 0 42 43 1 0 0 0 0 43 39 1 0 0 0 0 40 44 1 0 0 0 0 39 38 1 0 0 0 0 35 21 1 0 0 0 0 41 45 1 0 0 0 0 46 47 1 0 0 0 0 32 46 1 0 0 0 0 48 49 1 0 0 0 0 41 48 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 46 47 M SBL 1 1 52 M SMT 1 CH2OH M SBV 1 52 -0.3825 0.6625 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 48 49 M SBL 2 1 54 M SMT 2 CH2OH M SBV 2 54 0.0000 0.5985 S SKP 5 ID FL5FAAGS0039 FORMULA C31H36O18 EXACTMASS 696.190164348 AVERAGEMASS 696.60674 SMILES C(OC(=C5c(c6)ccc(c6)O)C(c(c(O5)4)c(O)cc(c4)OC(C3O)OC(C)C(C(O)3)O)=O)(O1)C(OC(O2)C(O)C(O)(C2)CO)C(O)C1CO M END
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