Mol:FL3FACGS0085
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 70 76 0 0 0 0 0 0 0 0999 V2000 1.5833 2.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5833 1.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2978 1.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0123 1.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0123 2.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2978 2.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8689 1.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1543 1.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5602 1.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5602 0.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1543 -0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8689 0.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2746 1.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9891 1.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9891 0.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2746 -0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1543 -0.7280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7036 1.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2746 -0.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7179 2.8668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5868 1.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8019 2.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9868 2.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6612 1.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9995 0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8146 0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1401 1.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0579 1.3975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9522 0.4069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 2.7775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4080 2.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9955 1.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1974 1.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4042 1.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8166 2.3134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6148 2.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1248 2.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7075 1.8073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 1.2302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9390 -0.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1658 -1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6841 -0.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7016 0.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1834 -0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2886 -1.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7289 -1.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7372 -0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3247 -1.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7109 -1.8518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6854 -1.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2741 -1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 -1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 -2.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3555 -2.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3555 -1.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 -1.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6992 -1.8059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0307 -0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9834 -0.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5294 -0.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6003 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5294 -0.3579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8154 -0.6078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9775 2.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6215 3.0885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4155 2.9855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 -3.0885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8295 -3.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 7 2 0 0 0 0 9 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 10 1 0 0 0 0 14 18 1 0 0 0 0 11 17 2 0 0 0 0 16 19 1 0 0 0 0 5 20 1 0 0 0 0 4 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 22 30 1 0 0 0 0 23 20 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 18 1 0 0 0 0 40 41 1 1 0 0 0 41 42 1 1 0 0 0 43 42 1 1 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 40 1 0 0 0 0 40 46 1 0 0 0 0 41 47 1 0 0 0 0 42 48 1 0 0 0 0 43 39 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 53 1 0 0 0 0 56 59 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 45 60 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 25 63 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 36 66 1 0 0 0 0 69 70 1 0 0 0 0 55 69 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 60 61 62 M SBL 1 1 68 M SMT 1 ^ COOH M SBV 1 68 0.8473 0.0000 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 63 64 65 M SBL 2 1 71 M SMT 2 COOH M SBV 2 71 -0.6008 0.8066 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 3 66 67 68 M SBL 3 1 74 M SMT 3 ^ COOH M SBV 3 74 0.3627 -0.6282 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 69 70 M SBL 4 1 76 M SMT 4 OCH3 M SBV 4 76 -0.3280 0.5682 S SKP 5 ID FL3FACGS0085 FORMULA C43H42O27 EXACTMASS 990.191346138 AVERAGEMASS 990.77738 SMILES c(c7)(c(O)cc(c7)C(=C6)Oc(c(C6=O)2)cc(OC(C3OC(O5)C(C(C(O)C5C(O)=O)O)OC(C=Cc(c4)cc(OC)c(c4)O)=O)OC(C(C3O)O)C(O)=O)cc2O)OC(O1)C(C(C(O)C1C(O)=O)O)O M END