Mol:FL3FACGS0033
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 45 49 0 0 0 0 0 0 0 0999 V2000 -0.6561 -1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 -2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 -2.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 -0.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 -2.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8254 -2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8254 -1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 -0.9940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 -3.1906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4455 -0.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 -1.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7100 -0.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7100 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 0.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4455 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3706 -0.9397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 -3.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 0.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0335 -0.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5370 -1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8221 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1324 -1.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6336 -0.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3639 -1.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0226 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3108 -1.6147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0972 -1.7680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 0.8309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1894 2.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 1.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7791 1.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2721 0.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2722 1.6832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5704 2.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6104 3.0189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6490 2.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9345 0.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 2.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0920 3.1906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5046 2.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7145 -0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5274 0.0440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1860 0.5364 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 18 1 1 0 0 0 0 3 19 1 0 0 0 0 15 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 18 1 0 0 0 0 16 30 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 36 1 0 0 0 0 36 31 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 34 30 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 36 40 1 0 0 0 0 26 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 40 41 42 M SBL 1 1 46 M SMT 1 COOH M SBV 1 46 -0.0321 -0.5680 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 43 44 45 M SBL 2 1 47 M SMT 2 ^ COOH M SBV 2 47 0.3507 -0.9553 S SKP 5 ID FL3FACGS0033 FORMULA C27H26O18 EXACTMASS 638.111914028 AVERAGEMASS 638.4845399999999 SMILES O(C(c(c4)cc(OC(C5O)OC(C(O)C5O)C(O)=O)c(c4)O)=1)c(c2)c(c(cc2OC(O3)C(C(C(O)C3C(O)=O)O)O)O)C(=O)C1 M END