Mol:FL3FAADS0014
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 52 57 0 0 0 0 0 0 0 0999 V2000 -4.0425 -0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0425 -1.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3277 -2.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 -1.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 -0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3277 -0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8983 -2.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 -1.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 -0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8983 -0.3957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8983 -2.6898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7570 -0.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3277 -2.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3895 -0.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3636 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1169 -0.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1169 0.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3636 0.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3895 0.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8697 0.9350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 2.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0936 1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0738 0.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3457 0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5826 0.5037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6971 1.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2891 2.8454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8624 2.4665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8021 0.3931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0767 1.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5756 0.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5207 1.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 1.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5626 2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6177 1.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0551 2.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8953 2.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0025 2.2175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6645 1.0845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 1.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3413 1.1052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0891 0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4757 1.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7325 1.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3714 1.4303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2548 1.8723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0067 1.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1142 1.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4329 0.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7466 0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 0.3628 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 1 12 1 0 0 0 0 3 13 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 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 14 9 1 0 0 0 0 17 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 6 24 1 0 0 0 0 31 30 1 1 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 1 0 0 0 35 30 1 1 0 0 0 34 36 1 0 0 0 0 33 37 1 0 0 0 0 35 38 1 0 0 0 0 30 39 1 0 0 0 0 31 29 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 1 0 0 0 42 43 1 1 0 0 0 44 43 1 1 0 0 0 44 45 1 0 0 0 0 45 40 1 0 0 0 0 40 46 1 0 0 0 0 45 47 1 0 0 0 0 44 48 1 0 0 0 0 41 20 1 0 0 0 0 49 50 1 0 0 0 0 26 49 1 0 0 0 0 51 52 1 0 0 0 0 43 51 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 49 50 M SBL 1 1 55 M SMT 1 CH2OH M SBV 1 55 -0.5829 -0.2718 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 51 52 M SBL 2 1 57 M SMT 2 CH2OH M SBV 2 57 -0.6575 0.0000 S SKP 5 ID FL3FAADS0014 FORMULA C33H40O19 EXACTMASS 740.216379098 AVERAGEMASS 740.6593 SMILES O=C(C=4)c(c1OC(c(c5)ccc(OC(O6)C(O)C(C(O)C(CO)6)O)c5)4)c(cc(O)c1C(C2OC(C3O)OC(C(C(O)3)O)C)OC(C(C2O)O)CO)O M END
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