INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(2486, 'Justicioside B', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]15[CH2:19][C@:20]([CH3:30])([CH3:29])[CH2:21][CH2:22][C@:17]1([CH2:28]O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O[C@@H:201]3O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]3O[C@@H:301]4O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]4O)[CH2:16][CH2:15][C@:14]6([CH3:27])[C:13]5=[CH:12][C@@H:11](O)[C@@:9]8([H])[C@@:8]6([CH3:26])[CH2:7][CH2:6][C@@:5]7([H])[C@:4]([CH3:24])([CH3:23])[C@@H:3](O)[CH2:2][C@@H:1](O)[C@@:10]78[CH3:25]', '[H][C@@]15C[C@](C)(C)CC[C@]1(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]6(C)C5=C[C@@H](O)[C@@]8([H])[C@@]6(C)CC[C@@]7([H])[C@](C)(C)[C@@H](O)C[C@@H](O)[C@@]78C', '[H][C@@:42]15[CH2:46][C@:31]([CH3:24])([CH3:33])[CH2:34][CH2:33][C@:37]1([CH2:77]O[C@@H:103]2O[C@H:78]([CH2:62]O)[C@@H:71](O)[C@H:78](O)[C@H:83]2O[C@@H:103]3O[C@H:78]([CH2:62]O)[C@@H:71](O)[C@H:78](O)[C@H:85]3O[C@@H:106]4O[C@H:79]([CH2:63]O)[C@@H:71](O)[C@H:79](O)[C@H:76]4O)[CH2:22][CH2:27][C@:44]6([CH3:26])[C:147]5=[CH:126][C@@H:66](O)[C@@:57]8([H])[C@@:42]6([CH3:18])[CH2:32][CH2:18][C@@:53]7([H])[C@:39]([CH3:16])([CH3:28])[C@@H:75](O)[CH2:37][C@@H:78](O)[C@@:45]78[CH3:14]', '70 77 H 14.89 -5.05 H 9.91 -9.12 H 11.22 -6.89 C:29 16.95 -0.46 C:30 15.32 -0.45 C:23 9.40 -10.00 C:24 7.91 -9.95 C:27 13.68 -7.33 C:26 12.43 -5.18 C:25 9.91 -5.18 O 23.41 -7.17 O 9.97 -3.77 O 6.29 -8.79 O 8.65 -4.48 O 22.22 -9.28 O 19.82 -10.71 C:12 12.42 -3.78 C:106 22.19 -6.50 C:21 17.36 -2.35 C:6 11.19 -8.75 C:15 14.89 -6.61 C:7 12.42 -8.05 C:22 17.36 -3.78 C:16 16.12 -5.88 C:28 17.34 -5.16 C:2 7.48 -6.61 C:19 14.89 -2.35 O 17.36 -6.55 O 19.77 -6.53 O 17.40 -9.34 C:13 13.66 -4.47 C:11 11.19 -4.47 C:3 7.48 -8.05 C:1 8.68 -5.88 C:104 21.00 -8.60 C:103 19.80 -9.31 C:105 20.99 -7.20 C:201 17.41 -10.74 C:101 18.57 -7.23 C:102 18.59 -8.63 C:20 16.12 -1.62 C:4 8.68 -8.75 C:18 14.89 -3.78 C:5 9.91 -8.05 C:14 13.66 -5.88 C:8 12.42 -6.61 C:9 11.19 -5.88 C:10 9.91 -6.61 C:17 16.12 -4.47 C:202 16.20 -11.46 C:203 16.21 -12.86 C:204 17.43 -13.55 C:205 18.64 -12.84 O 18.63 -11.44 O 15.01 -13.57 O 17.44 -14.95 O 14.99 -10.76 C:206 19.85 -13.53 O 19.86 -14.93 C:301 13.79 -11.48 C:302 12.57 -10.78 C:303 11.36 -11.51 C:304 11.37 -12.91 C:305 12.59 -13.59 O 13.80 -12.88 C:306 12.61 -14.99 O 10.16 -13.62 O 10.13 -10.81 O 12.55 -9.38 O 11.40 -15.71 43 1 -1 44 2 -2 47 3 -2 41 4 -2 41 5 -1 42 6 -2 42 7 -1 45 8 -2 46 9 -1 48 10 -1 11 18 1 32 12 -2 33 13 -1 34 14 -1 35 15 -1 36 16 -2 17 31 2 17 32 1 37 18 -2 19 23 1 19 41 1 20 22 1 20 44 1 21 24 1 21 45 1 22 46 1 23 49 1 24 49 1 25 28 1 49 25 -1 26 33 1 26 34 1 27 41 1 27 43 1 39 28 -2 29 37 1 29 39 1 38 30 -2 40 30 -1 31 43 1 31 45 1 32 47 1 33 42 1 34 48 1 35 36 1 35 37 1 36 40 1 39 40 1 42 44 1 43 49 1 44 48 1 45 46 1 46 47 1 47 48 1 50 51 1 51 52 1 52 53 1 53 54 1 38 54 1 38 50 1 51 55 -2 52 56 -1 50 57 -1 53 58 -2 58 59 1 61 62 1 62 63 1 63 64 1 64 65 1 60 65 1 60 61 1 60 57 -2 64 66 -2 63 67 -1 62 68 -2 61 69 -1 66 70 1', '70 77 H 14.89 -5.05 H 9.91 -9.12 H 11.22 -6.89 C 16.95 -0.46 C 15.32 -0.45 C 9.40 -10.00 C 7.91 -9.95 C 13.68 -7.33 C 12.43 -5.18 C 9.91 -5.18 O 23.41 -7.17 O 9.97 -3.77 O 6.29 -8.79 O 8.65 -4.48 O 22.22 -9.28 O 19.82 -10.71 C 12.42 -3.78 C 22.19 -6.50 C 17.36 -2.35 C 11.19 -8.75 C 14.89 -6.61 C 12.42 -8.05 C 17.36 -3.78 C 16.12 -5.88 C 17.34 -5.16 C 7.48 -6.61 C 14.89 -2.35 O 17.36 -6.55 O 19.77 -6.53 O 17.40 -9.34 C 13.66 -4.47 C 11.19 -4.47 C 7.48 -8.05 C 8.68 -5.88 C 21.00 -8.60 C 19.80 -9.31 C 20.99 -7.20 C 17.41 -10.74 C 18.57 -7.23 C 18.59 -8.63 C 16.12 -1.62 C 8.68 -8.75 C 14.89 -3.78 C 9.91 -8.05 C 13.66 -5.88 C 12.42 -6.61 C 11.19 -5.88 C 9.91 -6.61 C 16.12 -4.47 C 16.20 -11.46 C 16.21 -12.86 C 17.43 -13.55 C 18.64 -12.84 O 18.63 -11.44 O 15.01 -13.57 O 17.44 -14.95 O 14.99 -10.76 C 19.85 -13.53 O 19.86 -14.93 C 13.79 -11.48 C 12.57 -10.78 C 11.36 -11.51 C 11.37 -12.91 C 12.59 -13.59 O 13.80 -12.88 C 12.61 -14.99 O 10.16 -13.62 O 10.13 -10.81 O 12.55 -9.38 O 11.40 -15.71 43 1 -1 44 2 -2 47 3 -2 41 4 -2 41 5 -1 42 6 -2 42 7 -1 45 8 -2 46 9 -1 48 10 -1 11 18 1 32 12 -2 33 13 -1 34 14 -1 35 15 -1 36 16 -2 17 31 2 17 32 1 37 18 -2 19 23 1 19 41 1 20 22 1 20 44 1 21 24 1 21 45 1 22 46 1 23 49 1 24 49 1 25 28 1 49 25 -1 26 33 1 26 34 1 27 41 1 27 43 1 39 28 -2 29 37 1 29 39 1 38 30 -2 40 30 -1 31 43 1 31 45 1 32 47 1 33 42 1 34 48 1 35 36 1 35 37 1 36 40 1 39 40 1 42 44 1 43 49 1 44 48 1 45 46 1 46 47 1 47 48 1 50 51 1 51 52 1 52 53 1 53 54 1 38 54 1 38 50 1 51 55 -2 52 56 -1 50 57 -1 53 58 -2 58 59 1 61 62 1 62 63 1 63 64 1 64 65 1 60 65 1 60 61 1 60 57 -2 64 66 -2 63 67 -1 62 68 -2 61 69 -1 66 70 1', '70 77 H 14.89 -5.05 H 9.91 -9.12 H 11.22 -6.89 C:33 16.95 -0.46 C:24 15.32 -0.45 C:28 9.40 -10.00 C:16 7.91 -9.95 C:26 13.68 -7.33 C:18 12.43 -5.18 C:14 9.91 -5.18 O 23.41 -7.17 O 9.97 -3.77 O 6.29 -8.79 O 8.65 -4.48 O 22.22 -9.28 O 19.82 -10.71 C:126 12.42 -3.78 C:62 22.19 -6.50 C:34 17.36 -2.35 C:18 11.19 -8.75 C:27 14.89 -6.61 C:32 12.42 -8.05 C:33 17.36 -3.78 C:22 16.12 -5.88 C:77 17.34 -5.16 C:37 7.48 -6.61 C:46 14.89 -2.35 O 17.36 -6.55 O 19.77 -6.53 O 17.40 -9.34 C:147 13.66 -4.47 C:66 11.19 -4.47 C:75 7.48 -8.05 C:78 8.68 -5.88 C:71 21.00 -8.60 C:78 19.80 -9.31 C:78 20.99 -7.20 C:103 17.41 -10.74 C:103 18.57 -7.23 C:83 18.59 -8.63 C:31 16.12 -1.62 C:39 8.68 -8.75 C:42 14.89 -3.78 C:53 9.91 -8.05 C:44 13.66 -5.88 C:42 12.42 -6.61 C:57 11.19 -5.88 C:45 9.91 -6.61 C:37 16.12 -4.47 C:85 16.20 -11.46 C:78 16.21 -12.86 C:71 17.43 -13.55 C:78 18.64 -12.84 O 18.63 -11.44 O 15.01 -13.57 O 17.44 -14.95 O 14.99 -10.76 C:62 19.85 -13.53 O 19.86 -14.93 C:106 13.79 -11.48 C:76 12.57 -10.78 C:79 11.36 -11.51 C:71 11.37 -12.91 C:79 12.59 -13.59 O 13.80 -12.88 C:63 12.61 -14.99 O 10.16 -13.62 O 10.13 -10.81 O 12.55 -9.38 O 11.40 -15.71 43 1 -1 44 2 -2 47 3 -2 41 4 -2 41 5 -1 42 6 -2 42 7 -1 45 8 -2 46 9 -1 48 10 -1 11 18 1 32 12 -2 33 13 -1 34 14 -1 35 15 -1 36 16 -2 17 31 2 17 32 1 37 18 -2 19 23 1 19 41 1 20 22 1 20 44 1 21 24 1 21 45 1 22 46 1 23 49 1 24 49 1 25 28 1 49 25 -1 26 33 1 26 34 1 27 41 1 27 43 1 39 28 -2 29 37 1 29 39 1 38 30 -2 40 30 -1 31 43 1 31 45 1 32 47 1 33 42 1 34 48 1 35 36 1 35 37 1 36 40 1 39 40 1 42 44 1 43 49 1 44 48 1 45 46 1 46 47 1 47 48 1 50 51 1 51 52 1 52 53 1 53 54 1 38 54 1 38 50 1 51 55 -2 52 56 -1 50 57 -1 53 58 -2 58 59 1 61 62 1 62 63 1 63 64 1 64 65 1 60 65 1 60 61 1 60 57 -2 64 66 -2 63 67 -1 62 68 -2 61 69 -1 66 70 1', 'C48H80O19', 960.526, 'P', 'ph_65_2613_2', 1078, '', '', '1', 1, NULL, NULL),
(2487, 'Justicioside C', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]14[CH2:19][C@:20]([CH3:30])([CH3:29])[CH2:21][CH2:22][C@:17]1([CH2:28]O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O[C@@H:201]3O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]3O)[CH2:16][CH2:15][C@:14]5([CH3:27])[C:13]4=[CH:12][C@@H:11](O[CH3:11001])[C@@:9]7([H])[C@@:8]5([CH3:26])[CH2:7][CH2:6][C@@:5]6([H])[C@:4]([CH3:24])([CH3:23])[C@@H:3](O)[CH2:2][C@@H:1](O)[C@@:10]67[CH3:25]', '[H][C@@]14C[C@](C)(C)CC[C@]1(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]5(C)C4=C[C@@H](OC)[C@@]7([H])[C@@]5(C)CC[C@@]6([H])[C@](C)(C)[C@@H](O)C[C@@H](O)[C@@]67C', '[H][C@@:43]14[CH2:47][C@:31]([CH3:24])([CH3:33])[CH2:34][CH2:33][C@:37]1([CH2:76]O[C@@H:104]2O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:83]2O[C@@H:106]3O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:77]3O)[CH2:22][CH2:27][C@:44]5([CH3:25])[C:152]4=[CH:122][C@@H:74](O[CH3:51])[C@@:50]7([H])[C@@:42]5([CH3:18])[CH2:32][CH2:18][C@@:53]6([H])[C@:40]([CH3:16])([CH3:28])[C@@H:75](O)[CH2:37][C@@H:77](O)[C@@:45]67[CH3:14]', '60 66 H 14.89 -5.44 H 9.92 -9.52 H 11.22 -7.29 C:11001 9.98 -2.76 C:29 16.95 -0.85 C:30 15.32 -0.84 C:23 9.41 -10.40 C:24 7.92 -10.35 C:27 13.68 -7.73 C:26 12.43 -5.57 C:25 9.92 -5.57 O 19.87 -15.32 O 23.42 -7.57 O 6.30 -9.19 O 8.66 -4.87 O 15.01 -13.96 O 17.44 -15.34 O 22.23 -9.68 O 14.99 -11.16 O 19.83 -11.11 C:12 12.42 -4.17 C:206 19.86 -13.92 C:106 22.20 -6.89 C:21 17.36 -2.74 C:6 11.19 -9.15 C:15 14.89 -7.00 C:7 12.42 -8.45 C:22 17.36 -4.17 C:16 16.12 -6.27 C:28 17.34 -5.55 C:2 7.49 -7.00 C:19 14.89 -2.74 O 9.98 -4.16 O 17.36 -6.94 O 18.63 -11.83 O 19.78 -6.92 O 17.40 -9.74 C:13 13.66 -4.86 C:3 7.49 -8.45 C:1 8.69 -6.27 C:203 16.21 -13.25 C:204 17.43 -13.94 C:104 21.01 -9.00 C:202 16.20 -11.85 C:103 19.81 -9.71 C:11 11.19 -4.86 C:205 18.64 -13.23 C:105 21.00 -7.60 C:201 17.41 -11.14 C:101 18.57 -7.63 C:102 18.59 -9.03 C:20 16.12 -2.01 C:4 8.69 -9.15 C:18 14.89 -4.17 C:5 9.92 -8.45 C:14 13.66 -6.27 C:8 12.42 -7.00 C:9 11.19 -6.27 C:10 9.92 -7.00 C:17 16.12 -4.86 54 1 -1 55 2 -2 58 3 -2 4 33 1 52 5 -2 52 6 -1 53 7 -2 53 8 -1 56 9 -2 57 10 -1 59 11 -1 12 22 1 13 23 1 39 14 -1 40 15 -1 41 16 -2 42 17 -1 43 18 -1 44 19 -1 45 20 -2 21 38 2 21 46 1 47 22 -2 48 23 -2 24 28 1 24 52 1 25 27 1 25 55 1 26 29 1 26 56 1 27 57 1 28 60 1 29 60 1 30 34 1 60 30 -1 31 39 1 31 40 1 32 52 1 32 54 1 46 33 -2 50 34 -2 35 47 1 35 49 1 36 48 1 36 50 1 49 37 -2 51 37 -1 38 54 1 38 56 1 39 53 1 40 59 1 41 42 1 41 44 1 42 47 1 43 45 1 43 48 1 44 49 1 45 51 1 46 58 1 50 51 1 53 55 1 54 60 1 55 59 1 56 57 1 57 58 1 58 59 1', '60 66 H 14.89 -5.44 H 9.92 -9.52 H 11.22 -7.29 C 9.98 -2.76 C 16.95 -0.85 C 15.32 -0.84 C 9.41 -10.40 C 7.92 -10.35 C 13.68 -7.73 C 12.43 -5.57 C 9.92 -5.57 O 19.87 -15.32 O 23.42 -7.57 O 6.30 -9.19 O 8.66 -4.87 O 15.01 -13.96 O 17.44 -15.34 O 22.23 -9.68 O 14.99 -11.16 O 19.83 -11.11 C 12.42 -4.17 C 19.86 -13.92 C 22.20 -6.89 C 17.36 -2.74 C 11.19 -9.15 C 14.89 -7.00 C 12.42 -8.45 C 17.36 -4.17 C 16.12 -6.27 C 17.34 -5.55 C 7.49 -7.00 C 14.89 -2.74 O 9.98 -4.16 O 17.36 -6.94 O 18.63 -11.83 O 19.78 -6.92 O 17.40 -9.74 C 13.66 -4.86 C 7.49 -8.45 C 8.69 -6.27 C 16.21 -13.25 C 17.43 -13.94 C 21.01 -9.00 C 16.20 -11.85 C 19.81 -9.71 C 11.19 -4.86 C 18.64 -13.23 C 21.00 -7.60 C 17.41 -11.14 C 18.57 -7.63 C 18.59 -9.03 C 16.12 -2.01 C 8.69 -9.15 C 14.89 -4.17 C 9.92 -8.45 C 13.66 -6.27 C 12.42 -7.00 C 11.19 -6.27 C 9.92 -7.00 C 16.12 -4.86 54 1 -1 55 2 -2 58 3 -2 4 33 1 52 5 -2 52 6 -1 53 7 -2 53 8 -1 56 9 -2 57 10 -1 59 11 -1 12 22 1 13 23 1 39 14 -1 40 15 -1 41 16 -2 42 17 -1 43 18 -1 44 19 -1 45 20 -2 21 38 2 21 46 1 47 22 -2 48 23 -2 24 28 1 24 52 1 25 27 1 25 55 1 26 29 1 26 56 1 27 57 1 28 60 1 29 60 1 30 34 1 60 30 -1 31 39 1 31 40 1 32 52 1 32 54 1 46 33 -2 50 34 -2 35 47 1 35 49 1 36 48 1 36 50 1 49 37 -2 51 37 -1 38 54 1 38 56 1 39 53 1 40 59 1 41 42 1 41 44 1 42 47 1 43 45 1 43 48 1 44 49 1 45 51 1 46 58 1 50 51 1 53 55 1 54 60 1 55 59 1 56 57 1 57 58 1 58 59 1', '60 66 H 14.89 -5.44 H 9.92 -9.52 H 11.22 -7.29 C:51 9.98 -2.76 C:33 16.95 -0.85 C:24 15.32 -0.84 C:28 9.41 -10.40 C:16 7.92 -10.35 C:25 13.68 -7.73 C:18 12.43 -5.57 C:14 9.92 -5.57 O 19.87 -15.32 O 23.42 -7.57 O 6.30 -9.19 O 8.66 -4.87 O 15.01 -13.96 O 17.44 -15.34 O 22.23 -9.68 O 14.99 -11.16 O 19.83 -11.11 C:122 12.42 -4.17 C:63 19.86 -13.92 C:63 22.20 -6.89 C:34 17.36 -2.74 C:18 11.19 -9.15 C:27 14.89 -7.00 C:32 12.42 -8.45 C:33 17.36 -4.17 C:22 16.12 -6.27 C:76 17.34 -5.55 C:37 7.49 -7.00 C:47 14.89 -2.74 O 9.98 -4.16 O 17.36 -6.94 O 18.63 -11.83 O 19.78 -6.92 O 17.40 -9.74 C:152 13.66 -4.86 C:75 7.49 -8.45 C:77 8.69 -6.27 C:78 16.21 -13.25 C:72 17.43 -13.94 C:72 21.01 -9.00 C:77 16.20 -11.85 C:78 19.81 -9.71 C:74 11.19 -4.86 C:78 18.64 -13.23 C:78 21.00 -7.60 C:106 17.41 -11.14 C:104 18.57 -7.63 C:83 18.59 -9.03 C:31 16.12 -2.01 C:40 8.69 -9.15 C:43 14.89 -4.17 C:53 9.92 -8.45 C:44 13.66 -6.27 C:42 12.42 -7.00 C:50 11.19 -6.27 C:45 9.92 -7.00 C:37 16.12 -4.86 54 1 -1 55 2 -2 58 3 -2 4 33 1 52 5 -2 52 6 -1 53 7 -2 53 8 -1 56 9 -2 57 10 -1 59 11 -1 12 22 1 13 23 1 39 14 -1 40 15 -1 41 16 -2 42 17 -1 43 18 -1 44 19 -1 45 20 -2 21 38 2 21 46 1 47 22 -2 48 23 -2 24 28 1 24 52 1 25 27 1 25 55 1 26 29 1 26 56 1 27 57 1 28 60 1 29 60 1 30 34 1 60 30 -1 31 39 1 31 40 1 32 52 1 32 54 1 46 33 -2 50 34 -2 35 47 1 35 49 1 36 48 1 36 50 1 49 37 -2 51 37 -1 38 54 1 38 56 1 39 53 1 40 59 1 41 42 1 41 44 1 42 47 1 43 45 1 43 48 1 44 49 1 45 51 1 46 58 1 50 51 1 53 55 1 54 60 1 55 59 1 56 57 1 57 58 1 58 59 1', 'C43H72O14', 812.476, 'P', 'ph_65_2613_3', 1078, '', '', '1', 1, NULL, NULL),
(2488, 'Justicioside D', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]15[CH2:19][C@@:20]([CH3:29])([CH3:30])[CH2:21][CH2:22][C@:17]1([CH2:28]O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O[C@@H:201]3O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]3O[C@@H:301]4O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]4O)[CH2:16][CH2:15][C@:14]6([CH3:27])[C:13]5=[CH:12][C@@H:11](O[CH3:11001])[C@@:9]8([H])[C@@:8]6([CH3:26])[CH2:7][CH2:6][C@@:5]7([H])[C@@:4]([CH3:23])([CH3:24])[C@@H:3](O)[CH2:2][C@@H:1](O)[C@@:10]78[CH3:25]', '[H][C@@]15C[C@@](C)(C)CC[C@]1(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]6(C)C5=C[C@@H](OC)[C@@]8([H])[C@@]6(C)CC[C@@]7([H])[C@@](C)(C)[C@@H](O)C[C@@H](O)[C@@]78C', '[H][C@@:42]15[CH2:47][C@@:31]([CH3:33])([CH3:24])[CH2:34][CH2:33][C@:37]1([CH2:77]O[C@@H:103]2O[C@H:78]([CH2:62]O)[C@@H:71](O)[C@H:78](O)[C@H:83]2O[C@@H:103]3O[C@H:78]([CH2:62]O)[C@@H:71](O)[C@H:78](O)[C@H:85]3O[C@@H:106]4O[C@H:79]([CH2:63]O)[C@@H:71](O)[C@H:78](O)[C@H:76]4O)[CH2:22][CH2:27][C@:44]6([CH3:25])[C:152]5=[CH:122][C@@H:74](O[CH3:51])[C@@:50]8([H])[C@@:41]6([CH3:18])[CH2:32][CH2:18][C@@:53]7([H])[C@@:39]([CH3:28])([CH3:16])[C@@H:75](O)[CH2:37][C@@H:77](O)[C@@:45]78[CH3:13]', '71 78 H 14.89 -5.05 H 9.91 -9.12 H 11.22 -6.89 C:30 15.32 -0.45 C:29 16.95 -0.46 C:24 7.91 -9.95 C:23 9.40 -10.00 C:27 13.68 -7.33 C:26 12.43 -5.18 C:25 9.91 -5.18 O 11.40 -15.71 O 23.41 -7.17 O 19.86 -14.93 O 9.97 -3.77 O 6.29 -8.79 O 8.65 -4.48 O 10.13 -10.81 O 10.16 -13.62 O 22.22 -9.28 O 17.44 -14.95 O 12.55 -9.38 O 19.82 -10.71 O 15.01 -13.57 C:12 12.42 -3.78 C:306 12.61 -14.99 C:106 22.19 -6.50 C:206 19.85 -13.53 C:21 17.36 -2.35 C:6 11.19 -8.75 C:15 14.89 -6.61 C:7 12.42 -8.05 C:22 17.36 -3.78 C:16 16.12 -5.88 C:28 17.34 -5.16 C:2 7.48 -6.61 C:19 14.89 -2.35 O 17.36 -6.55 O 13.80 -12.88 O 19.77 -6.53 O 18.63 -11.44 O 14.99 -10.76 O 17.40 -9.34 C:13 13.66 -4.47 C:11 11.19 -4.47 C:3 7.48 -8.05 C:1 8.68 -5.88 C:303 11.36 -11.51 C:304 11.37 -12.91 C:104 21.00 -8.60 C:204 17.43 -13.55 C:302 12.57 -10.78 C:103 19.80 -9.31 C:203 16.21 -12.86 C:305 12.59 -13.59 C:105 20.99 -7.20 C:205 18.64 -12.84 C:301 13.79 -11.48 C:101 18.57 -7.23 C:201 17.41 -10.74 C:102 18.59 -8.63 C:202 16.20 -11.46 C:20 16.12 -1.62 C:4 8.68 -8.75 C:18 14.89 -3.78 C:5 9.91 -8.05 C:14 13.66 -5.88 C:8 12.42 -6.61 C:9 11.19 -5.88 C:10 9.91 -6.61 C:17 16.12 -4.47 C:11001 9.97 -2.37 64 1 -1 65 2 -2 68 3 -2 62 4 -1 62 5 -2 63 6 -1 63 7 -2 66 8 -2 67 9 -1 69 10 -1 11 25 1 12 26 1 13 27 1 44 14 -2 45 15 -1 46 16 -1 47 17 -2 48 18 -1 49 19 -1 50 20 -1 51 21 -1 52 22 -2 53 23 -2 24 43 2 24 44 1 54 25 -2 55 26 -2 56 27 -2 28 32 1 28 62 1 29 31 1 29 65 1 30 33 1 30 66 1 31 67 1 32 70 1 33 70 1 34 37 1 70 34 -1 35 45 1 35 46 1 36 62 1 36 64 1 58 37 -2 38 54 1 38 57 1 39 55 1 39 58 1 40 56 1 40 59 1 57 41 -2 61 41 -1 59 42 -2 60 42 -1 43 64 1 43 66 1 44 68 1 45 63 1 46 69 1 47 48 1 47 51 1 48 54 1 49 52 1 49 55 1 50 53 1 50 56 1 51 57 1 52 60 1 53 61 1 58 60 1 59 61 1 63 65 1 64 70 1 65 69 1 66 67 1 67 68 1 68 69 1 14 71 1', '71 78 H 14.89 -5.05 H 9.91 -9.12 H 11.22 -6.89 C 15.32 -0.45 C 16.95 -0.46 C 7.91 -9.95 C 9.40 -10.00 C 13.68 -7.33 C 12.43 -5.18 C 9.91 -5.18 O 11.40 -15.71 O 23.41 -7.17 O 19.86 -14.93 O 9.97 -3.77 O 6.29 -8.79 O 8.65 -4.48 O 10.13 -10.81 O 10.16 -13.62 O 22.22 -9.28 O 17.44 -14.95 O 12.55 -9.38 O 19.82 -10.71 O 15.01 -13.57 C 12.42 -3.78 C 12.61 -14.99 C 22.19 -6.50 C 19.85 -13.53 C 17.36 -2.35 C 11.19 -8.75 C 14.89 -6.61 C 12.42 -8.05 C 17.36 -3.78 C 16.12 -5.88 C 17.34 -5.16 C 7.48 -6.61 C 14.89 -2.35 O 17.36 -6.55 O 13.80 -12.88 O 19.77 -6.53 O 18.63 -11.44 O 14.99 -10.76 O 17.40 -9.34 C 13.66 -4.47 C 11.19 -4.47 C 7.48 -8.05 C 8.68 -5.88 C 11.36 -11.51 C 11.37 -12.91 C 21.00 -8.60 C 17.43 -13.55 C 12.57 -10.78 C 19.80 -9.31 C 16.21 -12.86 C 12.59 -13.59 C 20.99 -7.20 C 18.64 -12.84 C 13.79 -11.48 C 18.57 -7.23 C 17.41 -10.74 C 18.59 -8.63 C 16.20 -11.46 C 16.12 -1.62 C 8.68 -8.75 C 14.89 -3.78 C 9.91 -8.05 C 13.66 -5.88 C 12.42 -6.61 C 11.19 -5.88 C 9.91 -6.61 C 16.12 -4.47 C 9.97 -2.37 64 1 -1 65 2 -2 68 3 -2 62 4 -1 62 5 -2 63 6 -1 63 7 -2 66 8 -2 67 9 -1 69 10 -1 11 25 1 12 26 1 13 27 1 44 14 -2 45 15 -1 46 16 -1 47 17 -2 48 18 -1 49 19 -1 50 20 -1 51 21 -1 52 22 -2 53 23 -2 24 43 2 24 44 1 54 25 -2 55 26 -2 56 27 -2 28 32 1 28 62 1 29 31 1 29 65 1 30 33 1 30 66 1 31 67 1 32 70 1 33 70 1 34 37 1 70 34 -1 35 45 1 35 46 1 36 62 1 36 64 1 58 37 -2 38 54 1 38 57 1 39 55 1 39 58 1 40 56 1 40 59 1 57 41 -2 61 41 -1 59 42 -2 60 42 -1 43 64 1 43 66 1 44 68 1 45 63 1 46 69 1 47 48 1 47 51 1 48 54 1 49 52 1 49 55 1 50 53 1 50 56 1 51 57 1 52 60 1 53 61 1 58 60 1 59 61 1 63 65 1 64 70 1 65 69 1 66 67 1 67 68 1 68 69 1 14 71 1', '71 78 H 14.89 -5.05 H 9.91 -9.12 H 11.22 -6.89 C:24 15.32 -0.45 C:33 16.95 -0.46 C:16 7.91 -9.95 C:28 9.40 -10.00 C:25 13.68 -7.33 C:18 12.43 -5.18 C:13 9.91 -5.18 O 11.40 -15.71 O 23.41 -7.17 O 19.86 -14.93 O 9.97 -3.77 O 6.29 -8.79 O 8.65 -4.48 O 10.13 -10.81 O 10.16 -13.62 O 22.22 -9.28 O 17.44 -14.95 O 12.55 -9.38 O 19.82 -10.71 O 15.01 -13.57 C:122 12.42 -3.78 C:63 12.61 -14.99 C:62 22.19 -6.50 C:62 19.85 -13.53 C:34 17.36 -2.35 C:18 11.19 -8.75 C:27 14.89 -6.61 C:32 12.42 -8.05 C:33 17.36 -3.78 C:22 16.12 -5.88 C:77 17.34 -5.16 C:37 7.48 -6.61 C:47 14.89 -2.35 O 17.36 -6.55 O 13.80 -12.88 O 19.77 -6.53 O 18.63 -11.44 O 14.99 -10.76 O 17.40 -9.34 C:152 13.66 -4.47 C:74 11.19 -4.47 C:75 7.48 -8.05 C:77 8.68 -5.88 C:78 11.36 -11.51 C:71 11.37 -12.91 C:71 21.00 -8.60 C:71 17.43 -13.55 C:76 12.57 -10.78 C:78 19.80 -9.31 C:78 16.21 -12.86 C:79 12.59 -13.59 C:78 20.99 -7.20 C:78 18.64 -12.84 C:106 13.79 -11.48 C:103 18.57 -7.23 C:103 17.41 -10.74 C:83 18.59 -8.63 C:85 16.20 -11.46 C:31 16.12 -1.62 C:39 8.68 -8.75 C:42 14.89 -3.78 C:53 9.91 -8.05 C:44 13.66 -5.88 C:41 12.42 -6.61 C:50 11.19 -5.88 C:45 9.91 -6.61 C:37 16.12 -4.47 C:51 9.97 -2.37 64 1 -1 65 2 -2 68 3 -2 62 4 -1 62 5 -2 63 6 -1 63 7 -2 66 8 -2 67 9 -1 69 10 -1 11 25 1 12 26 1 13 27 1 44 14 -2 45 15 -1 46 16 -1 47 17 -2 48 18 -1 49 19 -1 50 20 -1 51 21 -1 52 22 -2 53 23 -2 24 43 2 24 44 1 54 25 -2 55 26 -2 56 27 -2 28 32 1 28 62 1 29 31 1 29 65 1 30 33 1 30 66 1 31 67 1 32 70 1 33 70 1 34 37 1 70 34 -1 35 45 1 35 46 1 36 62 1 36 64 1 58 37 -2 38 54 1 38 57 1 39 55 1 39 58 1 40 56 1 40 59 1 57 41 -2 61 41 -1 59 42 -2 60 42 -1 43 64 1 43 66 1 44 68 1 45 63 1 46 69 1 47 48 1 47 51 1 48 54 1 49 52 1 49 55 1 50 53 1 50 56 1 51 57 1 52 60 1 53 61 1 58 60 1 59 61 1 63 65 1 64 70 1 65 69 1 66 67 1 67 68 1 68 69 1 14 71 1', 'C49H82O19', 974.537, 'P', 'ph_65_2613_4', 1078, '', '', '1', 1, NULL, NULL),
(2489, '', '3-O-[beta-D-glucopyranosyl-(1-->3)]-[beta-D-glucopyranosyl-(1-->2)]-alpha- L-arabinopyranosyl echinocystic acid,', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@@:20]([CH3:29])([CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O)[C@H:16](O)[CH2:15][C@:14]3([CH3:27])[C:13]2=[CH:12][CH2:11][C@@:9]8([H])[C@@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]7([H])[C@@:4]([CH3:23])([CH3:24])[C@@H:3](O[C@H:101]5O[CH2:105][C@H:104](O)[C@H:103](O[C@@H:301]4[O:103][C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]4O)[C@H:102]5O[C@H:201]6O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]6O)[CH2:2][CH2:1][C@@:10]78[CH3:25]', '[H][C@@]12C[C@@](C)(C)CC[C@]1(C(=O)O)[C@H](O)C[C@]3(C)C2=CC[C@@]8([H])[C@@]3(C)CC[C@@]7([H])[C@@](C)(C)[C@@H](O[C@H]5OC[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]5O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]78C', '[H][C@@:9999]12[CH2:9999][C@@:9999]([CH3:33])([CH3:25])[CH2:9999][CH2:9999][C@:9999]1([C:180](=O)O)[C@H:75](O)[CH2:9999][C@:9999]3([CH3:27])[C:145]2=[CH:123][CH2:9999][C@@:9999]8([H])[C@@:9999]3([CH3:18])[CH2:9999][CH2:9999][C@@:9999]7([H])[C@@:9999]([CH3:28])([CH3:17])[C@@H:89](O[C@H:106]5O[CH2:66][C@H:69](O)[C@H:83](O[C@@H:105]4[O:83][C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:75]4O)[C@H:78]5O[C@H:104]6O[C@H:78]([CH2:63]O)[C@@H:73](O)[C@H:79](O)[C@H:76]6O)[CH2:9999][CH2:9999][C@@:9999]78[CH3:16]', '68 75 H 22.18 -5.67 H 17.20 -9.75 H 18.50 -7.51 C:30 22.61 -1.05 C:29 24.23 -1.06 C:24 15.21 -10.58 C:23 16.69 -10.63 C:27 20.96 -7.95 C:26 19.71 -5.80 C:25 17.20 -5.80 O 25.84 -5.06 O 7.46 -4.70 O 17.22 -11.61 O 24.64 -7.18 O 8.71 -6.76 O 23.42 -7.89 O 3.86 -9.63 O 13.58 -15.10 O 3.85 -6.82 O 16.00 -13.71 O 6.28 -11.00 O 11.15 -13.70 C:12 19.70 -4.40 C:306 6.24 -5.40 C:206 16.01 -10.91 C:2 14.78 -7.23 C:11 18.47 -5.09 C:1 15.97 -6.50 C:21 24.64 -2.97 C:6 18.47 -9.38 C:7 19.70 -8.68 C:22 24.64 -4.40 C:105 11.06 -6.71 C:15 22.18 -7.23 C:19 22.18 -2.97 O 12.30 -7.37 O:103 7.48 -7.48 O 13.58 -10.90 O 13.59 -9.42 O 8.72 -9.56 O 11.16 -10.90 C:28 24.62 -5.78 C:13 20.94 -5.09 C:104 9.92 -7.45 C:16 23.42 -6.50 C:303 5.06 -8.92 C:203 13.58 -13.70 C:304 5.06 -7.52 C:204 14.79 -13.00 C:302 6.28 -9.60 C:202 12.37 -13.00 C:305 6.24 -6.80 C:205 14.79 -11.60 C:3 14.78 -8.68 C:301 7.48 -8.88 C:201 12.37 -11.60 C:101 12.34 -8.76 C:103 9.92 -8.84 C:102 11.16 -9.50 C:20 23.42 -2.22 C:4 15.97 -9.38 C:18 22.18 -4.40 C:14 20.94 -6.50 C:5 17.20 -8.68 C:9 18.47 -6.50 C:8 19.70 -7.23 C:10 17.20 -7.23 C:17 23.42 -5.09 62 1 -1 64 2 -2 65 3 -2 60 4 -1 60 5 -2 61 6 -1 61 7 -2 63 8 -2 66 9 -1 67 10 -1 11 42 2 12 24 1 13 25 1 14 42 1 44 15 -1 45 16 -2 46 17 -1 47 18 -2 48 19 -2 49 20 -1 50 21 -2 51 22 -1 23 27 1 23 43 2 52 24 -1 53 25 -2 26 28 1 26 54 1 27 65 1 28 67 1 29 32 1 29 60 1 30 31 1 30 64 1 31 66 1 32 68 1 33 36 1 33 44 1 34 45 1 34 63 1 35 60 1 35 62 1 36 57 1 37 52 1 37 55 1 38 53 1 38 56 1 54 39 -1 57 39 -2 55 40 -1 58 40 -1 56 41 -1 59 41 -2 68 42 -1 43 62 1 43 63 1 44 58 1 45 68 1 46 48 1 46 50 1 47 49 1 47 51 1 48 52 1 49 53 1 50 55 1 51 56 1 54 61 1 57 59 1 58 59 1 61 64 1 62 68 1 63 66 1 64 67 1 65 66 1 65 67 1', '68 75 H 22.18 -5.67 H 17.20 -9.75 H 18.50 -7.51 C 22.61 -1.05 C 24.23 -1.06 C 15.21 -10.58 C 16.69 -10.63 C 20.96 -7.95 C 19.71 -5.80 C 17.20 -5.80 O 25.84 -5.06 O 7.46 -4.70 O 17.22 -11.61 O 24.64 -7.18 O 8.71 -6.76 O 23.42 -7.89 O 3.86 -9.63 O 13.58 -15.10 O 3.85 -6.82 O 16.00 -13.71 O 6.28 -11.00 O 11.15 -13.70 C 19.70 -4.40 C 6.24 -5.40 C 16.01 -10.91 C 14.78 -7.23 C 18.47 -5.09 C 15.97 -6.50 C 24.64 -2.97 C 18.47 -9.38 C 19.70 -8.68 C 24.64 -4.40 C 11.06 -6.71 C 22.18 -7.23 C 22.18 -2.97 O 12.30 -7.37 O 7.48 -7.48 O 13.58 -10.90 O 13.59 -9.42 O 8.72 -9.56 O 11.16 -10.90 C 24.62 -5.78 C 20.94 -5.09 C 9.92 -7.45 C 23.42 -6.50 C 5.06 -8.92 C 13.58 -13.70 C 5.06 -7.52 C 14.79 -13.00 C 6.28 -9.60 C 12.37 -13.00 C 6.24 -6.80 C 14.79 -11.60 C 14.78 -8.68 C 7.48 -8.88 C 12.37 -11.60 C 12.34 -8.76 C 9.92 -8.84 C 11.16 -9.50 C 23.42 -2.22 C 15.97 -9.38 C 22.18 -4.40 C 20.94 -6.50 C 17.20 -8.68 C 18.47 -6.50 C 19.70 -7.23 C 17.20 -7.23 C 23.42 -5.09 62 1 -1 64 2 -2 65 3 -2 60 4 -1 60 5 -2 61 6 -1 61 7 -2 63 8 -2 66 9 -1 67 10 -1 11 42 2 12 24 1 13 25 1 14 42 1 44 15 -1 45 16 -2 46 17 -1 47 18 -2 48 19 -2 49 20 -1 50 21 -2 51 22 -1 23 27 1 23 43 2 52 24 -1 53 25 -2 26 28 1 26 54 1 27 65 1 28 67 1 29 32 1 29 60 1 30 31 1 30 64 1 31 66 1 32 68 1 33 36 1 33 44 1 34 45 1 34 63 1 35 60 1 35 62 1 36 57 1 37 52 1 37 55 1 38 53 1 38 56 1 54 39 -1 57 39 -2 55 40 -1 58 40 -1 56 41 -1 59 41 -2 68 42 -1 43 62 1 43 63 1 44 58 1 45 68 1 46 48 1 46 50 1 47 49 1 47 51 1 48 52 1 49 53 1 50 55 1 51 56 1 54 61 1 57 59 1 58 59 1 61 64 1 62 68 1 63 66 1 64 67 1 65 66 1 65 67 1', '68 75 H 22.18 -5.67 H 17.20 -9.75 H 18.50 -7.51 C:25 22.61 -1.05 C:33 24.23 -1.06 C:17 15.21 -10.58 C:28 16.69 -10.63 C:27 20.96 -7.95 C:18 19.71 -5.80 C:16 17.20 -5.80 O 25.84 -5.06 O 7.46 -4.70 O 17.22 -11.61 O 24.64 -7.18 O 8.71 -6.76 O 23.42 -7.89 O 3.86 -9.63 O 13.58 -15.10 O 3.85 -6.82 O 16.00 -13.71 O 6.28 -11.00 O 11.15 -13.70 C:123 19.70 -4.40 C:63 6.24 -5.40 C:63 16.01 -10.91 C 14.78 -7.23 C 18.47 -5.09 C 15.97 -6.50 C 24.64 -2.97 C 18.47 -9.38 C 19.70 -8.68 C 24.64 -4.40 C:66 11.06 -6.71 C 22.18 -7.23 C 22.18 -2.97 O 12.30 -7.37 O:83 7.48 -7.48 O 13.58 -10.90 O 13.59 -9.42 O 8.72 -9.56 O 11.16 -10.90 C:180 24.62 -5.78 C:145 20.94 -5.09 C:69 9.92 -7.45 C:75 23.42 -6.50 C:79 5.06 -8.92 C:79 13.58 -13.70 C:72 5.06 -7.52 C:73 14.79 -13.00 C:75 6.28 -9.60 C:76 12.37 -13.00 C:78 6.24 -6.80 C:78 14.79 -11.60 C:89 14.78 -8.68 C:105 7.48 -8.88 C:104 12.37 -11.60 C:106 12.34 -8.76 C:83 9.92 -8.84 C:78 11.16 -9.50 C 23.42 -2.22 C 15.97 -9.38 C 22.18 -4.40 C 20.94 -6.50 C 17.20 -8.68 C 18.47 -6.50 C 19.70 -7.23 C 17.20 -7.23 C 23.42 -5.09 62 1 -1 64 2 -2 65 3 -2 60 4 -1 60 5 -2 61 6 -1 61 7 -2 63 8 -2 66 9 -1 67 10 -1 11 42 2 12 24 1 13 25 1 14 42 1 44 15 -1 45 16 -2 46 17 -1 47 18 -2 48 19 -2 49 20 -1 50 21 -2 51 22 -1 23 27 1 23 43 2 52 24 -1 53 25 -2 26 28 1 26 54 1 27 65 1 28 67 1 29 32 1 29 60 1 30 31 1 30 64 1 31 66 1 32 68 1 33 36 1 33 44 1 34 45 1 34 63 1 35 60 1 35 62 1 36 57 1 37 52 1 37 55 1 38 53 1 38 56 1 54 39 -1 57 39 -2 55 40 -1 58 40 -1 56 41 -1 59 41 -2 68 42 -1 43 62 1 43 63 1 44 58 1 45 68 1 46 48 1 46 50 1 47 49 1 47 51 1 48 52 1 49 53 1 50 55 1 51 56 1 54 61 1 57 59 1 58 59 1 61 64 1 62 68 1 63 66 1 64 67 1 65 66 1 65 67 1', 'C47H76O18', 928.516, 'P', 'ph_65_3089_1', 1510, '', '', '1', 1, NULL, NULL),
(2490, '', '3-O-[beta-D-glucopyranosyl-(1-->3)]-[beta-D-glucopyranosyl-(1-->2)]-alpha- L-arabinopyranosyl echinocystic acid 28-O-[alpha-L-rhamnopyranosyl-(1-->4)-', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]15[CH2:19][C@@:20]([CH3:29])([CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O[C@@H:401]4O[C@H:405]([CH2:406]O[C@@H:501]3O[C@H:505]([CH2:506]O)[C@@H:504](O[C@H:601]2O[C@@H:605]([CH3:606])[C@H:604](O)[C@@H:603](O)[C@H:602]2O)[C@H:503](O)[C@H:502]3O)[C@@H:404](O)[C@H:403](O)[C@H:402]4O)[C@H:16](O)[CH2:15][C@:14]6([CH3:27])[C:13]5=[CH:12][CH2:11][C@@:9]%11([H])[C@@:8]6([CH3:26])[CH2:7][CH2:6][C@@:5]%10([H])[C@@:4]([CH3:23])([CH3:24])[C@@H:3](O[C@H:101]8O[CH2:105][C@H:104](O)[C@H:103](O[C@@H:301]7[O:103][C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]7O)[C@H:102]8O[C@H:201]9O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]9O)[CH2:2][CH2:1][C@@:10]%10%11[CH3:25]', '[H][C@@]15C[C@@](C)(C)CC[C@]1(C(=O)O[C@@H]4O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)C[C@]6(C)C5=CC[C@@]%11([H])[C@@]6(C)CC[C@@]%10([H])[C@@](C)(C)[C@@H](O[C@H]8OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]8O[C@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)CC[C@@]%10%11C', '[H][C@@:9999]15[CH2:9999][C@@:9999]([CH3:33])([CH3:25])[CH2:9999][CH2:9999][C@:9999]1([C:176](=O)O[C@@H:96]4O[C@H:78]([CH2:69]O[C@@H:105]3O[C@H:77]([CH2:61]O)[C@@H:79](O[C@H:103]2O[C@@H:70]([CH3:19])[C@H:74](O)[C@@H:73](O)[C@H:73]2O)[C@H:77](O)[C@H:75]3O)[C@@H:71](O)[C@H:79](O)[C@H:74]4O)[C@H:74](O)[CH2:9999][C@:145]6([CH3:27])[C:123]5=[CH:9999][CH2:9999][C@@:9999]%11([H])[C@@:9999]6([CH3:18])[CH2:9999][CH2:9999][C@@:9999]%10([H])[C@@:9999]([CH3:28])([CH3:17])[C@@H:89](O[C@H:105]8O[CH2:66][C@H:69](O)[C@H:83](O[C@@H:105]7[O:83][C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:75]7O)[C@H:77]8O[C@H:104]9O[C@H:77]([CH2:63]O)[C@@H:73](O)[C@H:79](O)[C@H:76]9O)[CH2:9999][CH2:9999][C@@:9999]%10%11[CH3:16]', '100 110 H 19.64 -2.29 H 14.66 -6.38 H 15.96 -4.13 C:606 21.04 -14.21 C:30 20.07 2.31 C:29 21.68 2.30 C:24 12.67 -7.21 C:23 14.15 -7.26 C:27 18.42 -4.58 C:26 17.17 -2.42 C:25 14.66 -2.42 O 23.29 -1.68 O 4.94 -1.32 O 14.68 -8.24 O 22.26 -12.11 O 6.19 -3.38 O 20.87 -4.52 O 21.04 -17.01 O 23.47 -18.41 O 26.94 -3.74 O 1.34 -6.26 O 11.05 -11.72 O 1.33 -3.44 O 13.46 -10.33 O 26.95 -6.54 O 24.47 -2.37 O 28.32 -10.01 O 25.89 -17.01 O 3.76 -7.63 O 8.62 -10.32 O 28.32 -12.81 C:12 17.16 -1.02 C:306 3.72 -2.02 C:206 13.47 -7.54 C:506 23.47 -12.81 C:2 12.25 -3.85 C:11 15.93 -1.71 C:1 13.43 -3.12 C:21 22.09 0.41 C:6 15.93 -6.01 C:7 17.16 -5.31 C:22 22.09 -1.02 C:105 8.53 -3.33 C:406 24.60 -7.96 C:15 19.64 -3.85 C:19 19.64 0.41 O 25.89 -8.61 O 9.77 -3.99 O 22.07 -3.80 O 23.47 -14.21 O 24.68 -10.71 O 23.31 -5.89 O:103 4.96 -4.10 O 11.05 -7.53 O 11.06 -6.05 O 25.89 -14.21 O 6.20 -6.19 O 8.63 -7.53 C:28 22.07 -2.40 C:13 18.40 -1.71 C:605 22.26 -14.91 C:104 7.40 -4.07 C:16 20.87 -3.12 C:604 22.26 -16.31 C:603 23.47 -17.01 C:403 25.73 -4.45 C:303 2.54 -5.55 C:203 11.05 -10.32 C:304 2.54 -4.14 C:204 12.26 -9.62 C:404 25.73 -5.85 C:402 24.50 -3.76 C:502 27.11 -10.71 C:602 24.68 -16.31 C:302 3.76 -6.23 C:202 9.84 -9.62 C:503 27.11 -12.11 C:305 3.72 -3.42 C:205 12.26 -8.23 C:505 24.68 -12.11 C:405 24.55 -6.57 C:3 12.25 -5.31 C:501 25.89 -10.01 C:401 23.31 -4.49 C:101 9.81 -5.39 C:601 24.68 -14.91 C:301 4.96 -5.51 C:201 9.84 -8.23 C:504 25.89 -12.81 C:103 7.40 -5.47 C:102 8.63 -6.13 C:20 20.87 1.16 C:4 13.43 -6.01 C:18 19.64 -1.02 C:14 18.40 -3.12 C:5 14.66 -5.31 C:9 15.93 -3.12 C:8 17.16 -3.85 C:10 14.66 -3.85 C:17 20.87 -1.71 94 1 -1 96 2 -2 97 3 -2 61 4 -2 92 5 -1 92 6 -2 93 7 -1 93 8 -2 95 9 -2 98 10 -1 99 11 -1 12 59 2 13 33 1 14 34 1 15 35 1 62 16 -1 63 17 -2 64 18 -1 65 19 -2 66 20 -1 67 21 -1 68 22 -2 69 23 -2 70 24 -1 71 25 -2 72 26 -2 73 27 -2 74 28 -2 75 29 -2 76 30 -1 77 31 -1 32 37 1 32 60 2 78 33 -1 79 34 -2 80 35 -1 36 38 1 36 82 1 37 97 1 38 99 1 39 42 1 39 92 1 40 41 1 40 96 1 41 98 1 42 100 1 43 48 1 43 62 1 44 47 1 81 44 -1 45 63 1 45 95 1 46 92 1 46 94 1 83 47 -1 48 85 1 49 59 1 84 49 -1 50 61 1 50 86 1 51 80 1 51 83 1 52 81 1 52 84 1 53 78 1 53 87 1 54 79 1 54 88 1 82 55 -1 85 55 -2 86 56 -2 89 56 -2 87 57 -1 90 57 -1 88 58 -1 91 58 -2 100 59 -1 60 94 1 60 95 1 61 64 1 62 90 1 63 100 1 64 65 1 65 74 1 66 71 1 66 72 1 67 69 1 67 75 1 68 70 1 68 76 1 69 78 1 70 79 1 71 81 1 72 84 1 73 77 1 73 83 1 74 86 1 75 87 1 76 88 1 77 89 1 80 89 1 82 93 1 85 91 1 90 91 1 93 96 1 94 100 1 95 98 1 96 99 1 97 98 1 97 99 1', '100 110 H 19.64 -2.29 H 14.66 -6.38 H 15.96 -4.13 C 21.04 -14.21 C 20.07 2.31 C 21.68 2.30 C 12.67 -7.21 C 14.15 -7.26 C 18.42 -4.58 C 17.17 -2.42 C 14.66 -2.42 O 23.29 -1.68 O 4.94 -1.32 O 14.68 -8.24 O 22.26 -12.11 O 6.19 -3.38 O 20.87 -4.52 O 21.04 -17.01 O 23.47 -18.41 O 26.94 -3.74 O 1.34 -6.26 O 11.05 -11.72 O 1.33 -3.44 O 13.46 -10.33 O 26.95 -6.54 O 24.47 -2.37 O 28.32 -10.01 O 25.89 -17.01 O 3.76 -7.63 O 8.62 -10.32 O 28.32 -12.81 C 17.16 -1.02 C 3.72 -2.02 C 13.47 -7.54 C 23.47 -12.81 C 12.25 -3.85 C 15.93 -1.71 C 13.43 -3.12 C 22.09 0.41 C 15.93 -6.01 C 17.16 -5.31 C 22.09 -1.02 C 8.53 -3.33 C 24.60 -7.96 C 19.64 -3.85 C 19.64 0.41 O 25.89 -8.61 O 9.77 -3.99 O 22.07 -3.80 O 23.47 -14.21 O 24.68 -10.71 O 23.31 -5.89 O 4.96 -4.10 O 11.05 -7.53 O 11.06 -6.05 O 25.89 -14.21 O 6.20 -6.19 O 8.63 -7.53 C 22.07 -2.40 C 18.40 -1.71 C 22.26 -14.91 C 7.40 -4.07 C 20.87 -3.12 C 22.26 -16.31 C 23.47 -17.01 C 25.73 -4.45 C 2.54 -5.55 C 11.05 -10.32 C 2.54 -4.14 C 12.26 -9.62 C 25.73 -5.85 C 24.50 -3.76 C 27.11 -10.71 C 24.68 -16.31 C 3.76 -6.23 C 9.84 -9.62 C 27.11 -12.11 C 3.72 -3.42 C 12.26 -8.23 C 24.68 -12.11 C 24.55 -6.57 C 12.25 -5.31 C 25.89 -10.01 C 23.31 -4.49 C 9.81 -5.39 C 24.68 -14.91 C 4.96 -5.51 C 9.84 -8.23 C 25.89 -12.81 C 7.40 -5.47 C 8.63 -6.13 C 20.87 1.16 C 13.43 -6.01 C 19.64 -1.02 C 18.40 -3.12 C 14.66 -5.31 C 15.93 -3.12 C 17.16 -3.85 C 14.66 -3.85 C 20.87 -1.71 94 1 -1 96 2 -2 97 3 -2 61 4 -2 92 5 -1 92 6 -2 93 7 -1 93 8 -2 95 9 -2 98 10 -1 99 11 -1 12 59 2 13 33 1 14 34 1 15 35 1 62 16 -1 63 17 -2 64 18 -1 65 19 -2 66 20 -1 67 21 -1 68 22 -2 69 23 -2 70 24 -1 71 25 -2 72 26 -2 73 27 -2 74 28 -2 75 29 -2 76 30 -1 77 31 -1 32 37 1 32 60 2 78 33 -1 79 34 -2 80 35 -1 36 38 1 36 82 1 37 97 1 38 99 1 39 42 1 39 92 1 40 41 1 40 96 1 41 98 1 42 100 1 43 48 1 43 62 1 44 47 1 81 44 -1 45 63 1 45 95 1 46 92 1 46 94 1 83 47 -1 48 85 1 49 59 1 84 49 -1 50 61 1 50 86 1 51 80 1 51 83 1 52 81 1 52 84 1 53 78 1 53 87 1 54 79 1 54 88 1 82 55 -1 85 55 -2 86 56 -2 89 56 -2 87 57 -1 90 57 -1 88 58 -1 91 58 -2 100 59 -1 60 94 1 60 95 1 61 64 1 62 90 1 63 100 1 64 65 1 65 74 1 66 71 1 66 72 1 67 69 1 67 75 1 68 70 1 68 76 1 69 78 1 70 79 1 71 81 1 72 84 1 73 77 1 73 83 1 74 86 1 75 87 1 76 88 1 77 89 1 80 89 1 82 93 1 85 91 1 90 91 1 93 96 1 94 100 1 95 98 1 96 99 1 97 98 1 97 99 1', '100 110 H 19.64 -2.29 H 14.66 -6.38 H 15.96 -4.13 C:19 21.04 -14.21 C:25 20.07 2.31 C:33 21.68 2.30 C:17 12.67 -7.21 C:28 14.15 -7.26 C:27 18.42 -4.58 C:18 17.17 -2.42 C:16 14.66 -2.42 O 23.29 -1.68 O 4.94 -1.32 O 14.68 -8.24 O 22.26 -12.11 O 6.19 -3.38 O 20.87 -4.52 O 21.04 -17.01 O 23.47 -18.41 O 26.94 -3.74 O 1.34 -6.26 O 11.05 -11.72 O 1.33 -3.44 O 13.46 -10.33 O 26.95 -6.54 O 24.47 -2.37 O 28.32 -10.01 O 25.89 -17.01 O 3.76 -7.63 O 8.62 -10.32 O 28.32 -12.81 C 17.16 -1.02 C:63 3.72 -2.02 C:63 13.47 -7.54 C:61 23.47 -12.81 C 12.25 -3.85 C 15.93 -1.71 C 13.43 -3.12 C 22.09 0.41 C 15.93 -6.01 C 17.16 -5.31 C 22.09 -1.02 C:66 8.53 -3.33 C:69 24.60 -7.96 C 19.64 -3.85 C 19.64 0.41 O 25.89 -8.61 O 9.77 -3.99 O 22.07 -3.80 O 23.47 -14.21 O 24.68 -10.71 O 23.31 -5.89 O:83 4.96 -4.10 O 11.05 -7.53 O 11.06 -6.05 O 25.89 -14.21 O 6.20 -6.19 O 8.63 -7.53 C:176 22.07 -2.40 C:123 18.40 -1.71 C:70 22.26 -14.91 C:69 7.40 -4.07 C:74 20.87 -3.12 C:74 22.26 -16.31 C:73 23.47 -17.01 C:79 25.73 -4.45 C:79 2.54 -5.55 C:79 11.05 -10.32 C:72 2.54 -4.14 C:73 12.26 -9.62 C:71 25.73 -5.85 C:74 24.50 -3.76 C:75 27.11 -10.71 C:73 24.68 -16.31 C:75 3.76 -6.23 C:76 9.84 -9.62 C:77 27.11 -12.11 C:78 3.72 -3.42 C:77 12.26 -8.23 C:77 24.68 -12.11 C:78 24.55 -6.57 C:89 12.25 -5.31 C:105 25.89 -10.01 C:96 23.31 -4.49 C:105 9.81 -5.39 C:103 24.68 -14.91 C:105 4.96 -5.51 C:104 9.84 -8.23 C:79 25.89 -12.81 C:83 7.40 -5.47 C:77 8.63 -6.13 C 20.87 1.16 C 13.43 -6.01 C 19.64 -1.02 C:145 18.40 -3.12 C 14.66 -5.31 C 15.93 -3.12 C 17.16 -3.85 C 14.66 -3.85 C 20.87 -1.71 94 1 -1 96 2 -2 97 3 -2 61 4 -2 92 5 -1 92 6 -2 93 7 -1 93 8 -2 95 9 -2 98 10 -1 99 11 -1 12 59 2 13 33 1 14 34 1 15 35 1 62 16 -1 63 17 -2 64 18 -1 65 19 -2 66 20 -1 67 21 -1 68 22 -2 69 23 -2 70 24 -1 71 25 -2 72 26 -2 73 27 -2 74 28 -2 75 29 -2 76 30 -1 77 31 -1 32 37 1 32 60 2 78 33 -1 79 34 -2 80 35 -1 36 38 1 36 82 1 37 97 1 38 99 1 39 42 1 39 92 1 40 41 1 40 96 1 41 98 1 42 100 1 43 48 1 43 62 1 44 47 1 81 44 -1 45 63 1 45 95 1 46 92 1 46 94 1 83 47 -1 48 85 1 49 59 1 84 49 -1 50 61 1 50 86 1 51 80 1 51 83 1 52 81 1 52 84 1 53 78 1 53 87 1 54 79 1 54 88 1 82 55 -1 85 55 -2 86 56 -2 89 56 -2 87 57 -1 90 57 -1 88 58 -1 91 58 -2 100 59 -1 60 94 1 60 95 1 61 64 1 62 90 1 63 100 1 64 65 1 65 74 1 66 71 1 66 72 1 67 69 1 67 75 1 68 70 1 68 76 1 69 78 1 70 79 1 71 81 1 72 84 1 73 77 1 73 83 1 74 86 1 75 87 1 76 88 1 77 89 1 80 89 1 82 93 1 85 91 1 90 91 1 93 96 1 94 100 1 95 98 1 96 99 1 97 98 1 97 99 1', 'C65H106O32', 1398.7, 'P', 'ph_65_3089_2', 1510, '', '', '1', 1, NULL, NULL),
(2491, '1alfa,3beta-Hydroxyimberbic acid', '1 ,3,b-Hydroxyimberbic acid (1a,3, b-dihydroxyolean-12-en-29-oic acid)', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([C:29](=O)O)[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]3([CH3:27])[C:13]2=[CH:12][CH2:11][C@@:9]5([H])[C@@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]4([H])[C@@:4]([CH3:23])([CH3:24])[C@@H:3](O)[CH2:2][C@H:1](O)[C@@:10]45[CH3:25]', '[H][C@@]12C[C@](C)(C(=O)O)CC[C@]1(C)CC[C@]3(C)C2=CC[C@@]5([H])[C@@]3(C)CC[C@@]4([H])[C@@](C)(C)[C@@H](O)C[C@H](O)[C@@]45C', '[H][C@@:47]12[CH2:42][C@:43]([CH3:20])([C:181](=O)O)[CH2:30][CH2:37][C@:33]1([CH3:29])[CH2:27][CH2:27][C@:42]3([CH3:26])[C:145]2=[CH:123][CH2:24][C@@:38]5([H])[C@@:40]3([CH3:17])[CH2:33][CH2:19][C@@:48]4([H])[C@@:40]([CH3:28])([CH3:16])[C@@H:72](O)[CH2:36][C@H:73](O)[C@@:43]45[CH3:17]', '37 41 H 17.31 -8.34 H 12.35 -12.41 H 13.64 -10.19 C:24 10.36 -13.24 C:23 11.85 -13.29 C:30 17.74 -3.74 C:28 18.54 -6.32 C:27 16.11 -10.63 C:26 14.86 -8.47 C:25 12.35 -8.47 O 19.74 -2.80 O 20.96 -4.88 O 8.76 -12.09 O 11.11 -7.77 C:12 14.85 -7.07 C:11 13.61 -7.76 C:21 19.78 -5.64 C:22 19.78 -7.07 C:16 18.54 -9.17 C:6 13.61 -12.04 C:15 17.31 -9.90 C:7 14.85 -11.35 C:2 9.93 -9.90 C:19 17.31 -5.64 C:29 19.74 -4.20 C:13 16.09 -7.76 C:3 9.93 -11.35 C:1 11.13 -9.17 C:4 11.13 -12.04 C:20 18.54 -4.91 C:18 17.31 -7.07 C:17 18.54 -7.76 C:5 12.35 -11.35 C:9 13.61 -9.17 C:14 16.09 -9.17 C:8 14.85 -9.90 C:10 12.35 -9.90 31 1 -1 33 2 -2 34 3 -2 29 4 -1 29 5 -2 30 6 -1 32 7 -1 35 8 -2 36 9 -1 37 10 -1 11 25 2 12 25 1 27 13 -1 28 14 -2 15 16 1 15 26 2 16 34 1 17 18 1 17 30 1 18 32 1 19 21 1 19 32 1 20 22 1 20 33 1 21 35 1 22 36 1 23 27 1 23 28 1 24 30 1 24 31 1 30 25 -2 26 31 1 26 35 1 27 29 1 28 37 1 29 33 1 31 32 1 33 37 1 34 36 1 34 37 1 35 36 1', '37 41 H 17.31 -8.34 H 12.35 -12.41 H 13.64 -10.19 C 10.36 -13.24 C 11.85 -13.29 C 17.74 -3.74 C 18.54 -6.32 C 16.11 -10.63 C 14.86 -8.47 C 12.35 -8.47 O 19.74 -2.80 O 20.96 -4.88 O 8.76 -12.09 O 11.11 -7.77 C 14.85 -7.07 C 13.61 -7.76 C 19.78 -5.64 C 19.78 -7.07 C 18.54 -9.17 C 13.61 -12.04 C 17.31 -9.90 C 14.85 -11.35 C 9.93 -9.90 C 17.31 -5.64 C 19.74 -4.20 C 16.09 -7.76 C 9.93 -11.35 C 11.13 -9.17 C 11.13 -12.04 C 18.54 -4.91 C 17.31 -7.07 C 18.54 -7.76 C 12.35 -11.35 C 13.61 -9.17 C 16.09 -9.17 C 14.85 -9.90 C 12.35 -9.90 31 1 -1 33 2 -2 34 3 -2 29 4 -1 29 5 -2 30 6 -1 32 7 -1 35 8 -2 36 9 -1 37 10 -1 11 25 2 12 25 1 27 13 -1 28 14 -2 15 16 1 15 26 2 16 34 1 17 18 1 17 30 1 18 32 1 19 21 1 19 32 1 20 22 1 20 33 1 21 35 1 22 36 1 23 27 1 23 28 1 24 30 1 24 31 1 30 25 -2 26 31 1 26 35 1 27 29 1 28 37 1 29 33 1 31 32 1 33 37 1 34 36 1 34 37 1 35 36 1', '37 41 H 17.31 -8.34 H 12.35 -12.41 H 13.64 -10.19 C:16 10.36 -13.24 C:28 11.85 -13.29 C:20 17.74 -3.74 C:29 18.54 -6.32 C:26 16.11 -10.63 C:17 14.86 -8.47 C:17 12.35 -8.47 O 19.74 -2.80 O 20.96 -4.88 O 8.76 -12.09 O 11.11 -7.77 C:123 14.85 -7.07 C:24 13.61 -7.76 C:30 19.78 -5.64 C:37 19.78 -7.07 C:27 18.54 -9.17 C:19 13.61 -12.04 C:27 17.31 -9.90 C:33 14.85 -11.35 C:36 9.93 -9.90 C:42 17.31 -5.64 C:181 19.74 -4.20 C:145 16.09 -7.76 C:72 9.93 -11.35 C:73 11.13 -9.17 C:40 11.13 -12.04 C:43 18.54 -4.91 C:47 17.31 -7.07 C:33 18.54 -7.76 C:48 12.35 -11.35 C:38 13.61 -9.17 C:42 16.09 -9.17 C:40 14.85 -9.90 C:43 12.35 -9.90 31 1 -1 33 2 -2 34 3 -2 29 4 -1 29 5 -2 30 6 -1 32 7 -1 35 8 -2 36 9 -1 37 10 -1 11 25 2 12 25 1 27 13 -1 28 14 -2 15 16 1 15 26 2 16 34 1 17 18 1 17 30 1 18 32 1 19 21 1 19 32 1 20 22 1 20 33 1 21 35 1 22 36 1 23 27 1 23 28 1 24 30 1 24 31 1 30 25 -2 26 31 1 26 35 1 27 29 1 28 37 1 29 33 1 31 32 1 33 37 1 34 36 1 34 37 1 35 36 1', 'C30H48O4', 472.342, 'P', 'ph_63_81_1', 1098, '', '', '1', 1, NULL, NULL),
(2492, '1a,3b-Hydroxyimberbic acid-23-O-a-L-4-acetylrhamnopyranoside', '1a,3b,23-trihydroxy-olean-12-en-29-oate-23-O-a-L-4-acetylrhamnopyranoside', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([C:29](=O)O)[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]3([CH3:27])[C:13]2=[CH:12][CH2:11][C@@:9]5([H])[C@@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]6([H])[C@:4]([CH3:24])([CH2:23]O[C@@H:101]4O[C@@H:105]([CH3:106])[C@@H:104](O[C:104001]([CH3:104002])=O)[C@H:103](O)[C@H:102]4O)[C@@H:3](O)[CH2:2][C@H:1](O)[C@:10]56[CH3:25]', '[H][C@@]12C[C@](C)(C(=O)O)CC[C@]1(C)CC[C@]3(C)C2=CC[C@@]5([H])[C@@]3(C)CC[C@@]6([H])[C@](C)(CO[C@@H]4O[C@@H](C)[C@@H](OC(C)=O)[C@H](O)[C@H]4O)[C@@H](O)C[C@H](O)[C@]56C', '[H][C@@:48]12[CH2:42][C@:44]([CH3:20])([C:183](=O)O)[CH2:31][CH2:37][C@:34]1([CH3:29])[CH2:28][CH2:28][C@:42]3([CH3:27])[C:146]2=[CH:125][CH2:25][C@@:40]5([H])[C@@:38]3([CH3:18])[CH2:33][CH2:19][C@@:42]6([H])[C@:41]([CH3:13])([CH2:71]O[C@@H:102]4O[C@@H:68]([CH3:18])[C@@H:76](O[C:173]([CH3:22])=O)[C@H:72](O)[C@H:73]4O)[C@@H:68](O)[CH2:35][C@H:73](O)[C@:44]56[CH3:18]', '51 56 H 18.60 -4.12 H 14.92 -5.96 H 13.64 -8.19 C:104002 15.23 -17.56 C:106 16.63 -12.71 C:30 19.02 0.48 C:28 19.82 -2.10 C:27 17.39 -6.40 C:24 11.65 -9.01 C:26 16.15 -4.25 C:25 13.64 -4.25 O 13.13 -16.34 O 21.03 1.42 O 22.23 -0.66 O 10.04 -7.87 O 12.39 -3.54 O 11.04 -12.70 O 12.43 -15.13 C:12 16.14 -2.85 C:11 14.89 -3.53 C:21 21.07 -1.42 C:22 21.07 -2.85 C:16 19.82 -4.95 C:15 18.60 -5.68 C:6 14.89 -7.82 C:7 16.14 -7.13 C:23 13.14 -9.06 C:2 11.22 -5.68 C:19 18.60 -1.42 O 12.43 -10.28 O 15.23 -15.13 O 14.53 -11.48 C:104001 14.53 -16.34 C:29 21.03 0.02 C:13 17.37 -3.53 C:105 15.23 -12.71 C:3 11.22 -7.13 C:1 12.41 -4.95 C:102 12.43 -12.70 C:103 13.14 -13.91 C:101 13.14 -11.48 C:104 14.53 -13.91 C:20 19.82 -0.69 C:18 18.60 -2.85 C:17 19.82 -3.53 C:14 17.37 -4.95 C:9 14.89 -4.95 C:5 13.64 -7.13 C:4 12.41 -7.82 C:8 16.14 -5.68 C:10 13.64 -5.68 44 1 -1 47 2 -2 48 3 -2 4 33 1 36 5 -1 43 6 -1 45 7 -1 46 8 -2 49 9 -1 50 10 -1 51 11 -1 12 33 2 13 34 2 14 34 1 37 15 -1 38 16 -2 39 17 -1 40 18 -2 19 20 1 19 35 2 20 47 1 21 22 1 21 43 1 22 45 1 23 24 1 23 45 1 24 46 1 25 26 1 25 48 1 26 50 1 27 30 1 49 27 -2 28 37 1 28 38 1 29 43 1 29 44 1 41 30 -2 31 33 1 42 31 -1 32 36 1 32 41 1 43 34 -2 35 44 1 35 46 1 36 42 1 37 49 1 38 51 1 39 40 1 39 41 1 40 42 1 44 45 1 46 50 1 47 50 1 47 51 1 48 49 1 48 51 1', '51 56 H 18.60 -4.12 H 14.92 -5.96 H 13.64 -8.19 C 15.23 -17.56 C 16.63 -12.71 C 19.02 0.48 C 19.82 -2.10 C 17.39 -6.40 C 11.65 -9.01 C 16.15 -4.25 C 13.64 -4.25 O 13.13 -16.34 O 21.03 1.42 O 22.23 -0.66 O 10.04 -7.87 O 12.39 -3.54 O 11.04 -12.70 O 12.43 -15.13 C 16.14 -2.85 C 14.89 -3.53 C 21.07 -1.42 C 21.07 -2.85 C 19.82 -4.95 C 18.60 -5.68 C 14.89 -7.82 C 16.14 -7.13 C 13.14 -9.06 C 11.22 -5.68 C 18.60 -1.42 O 12.43 -10.28 O 15.23 -15.13 O 14.53 -11.48 C 14.53 -16.34 C 21.03 0.02 C 17.37 -3.53 C 15.23 -12.71 C 11.22 -7.13 C 12.41 -4.95 C 12.43 -12.70 C 13.14 -13.91 C 13.14 -11.48 C 14.53 -13.91 C 19.82 -0.69 C 18.60 -2.85 C 19.82 -3.53 C 17.37 -4.95 C 14.89 -4.95 C 13.64 -7.13 C 12.41 -7.82 C 16.14 -5.68 C 13.64 -5.68 44 1 -1 47 2 -2 48 3 -2 4 33 1 36 5 -1 43 6 -1 45 7 -1 46 8 -2 49 9 -1 50 10 -1 51 11 -1 12 33 2 13 34 2 14 34 1 37 15 -1 38 16 -2 39 17 -1 40 18 -2 19 20 1 19 35 2 20 47 1 21 22 1 21 43 1 22 45 1 23 24 1 23 45 1 24 46 1 25 26 1 25 48 1 26 50 1 27 30 1 49 27 -2 28 37 1 28 38 1 29 43 1 29 44 1 41 30 -2 31 33 1 42 31 -1 32 36 1 32 41 1 43 34 -2 35 44 1 35 46 1 36 42 1 37 49 1 38 51 1 39 40 1 39 41 1 40 42 1 44 45 1 46 50 1 47 50 1 47 51 1 48 49 1 48 51 1', '51 56 H 18.60 -4.12 H 14.92 -5.96 H 13.64 -8.19 C:22 15.23 -17.56 C:18 16.63 -12.71 C:20 19.02 0.48 C:29 19.82 -2.10 C:27 17.39 -6.40 C:13 11.65 -9.01 C:18 16.15 -4.25 C:18 13.64 -4.25 O 13.13 -16.34 O 21.03 1.42 O 22.23 -0.66 O 10.04 -7.87 O 12.39 -3.54 O 11.04 -12.70 O 12.43 -15.13 C:125 16.14 -2.85 C:25 14.89 -3.53 C:31 21.07 -1.42 C:37 21.07 -2.85 C:28 19.82 -4.95 C:28 18.60 -5.68 C:19 14.89 -7.82 C:33 16.14 -7.13 C:71 13.14 -9.06 C:35 11.22 -5.68 C:42 18.60 -1.42 O 12.43 -10.28 O 15.23 -15.13 O 14.53 -11.48 C:173 14.53 -16.34 C:183 21.03 0.02 C:146 17.37 -3.53 C:68 15.23 -12.71 C:68 11.22 -7.13 C:73 12.41 -4.95 C:73 12.43 -12.70 C:72 13.14 -13.91 C:102 13.14 -11.48 C:76 14.53 -13.91 C:44 19.82 -0.69 C:48 18.60 -2.85 C:34 19.82 -3.53 C:42 17.37 -4.95 C:40 14.89 -4.95 C:42 13.64 -7.13 C:41 12.41 -7.82 C:38 16.14 -5.68 C:44 13.64 -5.68 44 1 -1 47 2 -2 48 3 -2 4 33 1 36 5 -1 43 6 -1 45 7 -1 46 8 -2 49 9 -1 50 10 -1 51 11 -1 12 33 2 13 34 2 14 34 1 37 15 -1 38 16 -2 39 17 -1 40 18 -2 19 20 1 19 35 2 20 47 1 21 22 1 21 43 1 22 45 1 23 24 1 23 45 1 24 46 1 25 26 1 25 48 1 26 50 1 27 30 1 49 27 -2 28 37 1 28 38 1 29 43 1 29 44 1 41 30 -2 31 33 1 42 31 -1 32 36 1 32 41 1 43 34 -2 35 44 1 35 46 1 36 42 1 37 49 1 38 51 1 39 40 1 39 41 1 40 42 1 44 45 1 46 50 1 47 50 1 47 51 1 48 49 1 48 51 1', 'C38H60O10', 676.424, 'M', 'ph_63_81_2', 1098, '', '', '1', 1, NULL, NULL),
(2493, '1a,3b-Hydroxyimberbic acid-23-O-a-L-3,4-diacetylrhamnopyranoside', '1a,3b,23-trihydroxy-olean-12-en-29-oate-23-O-a-L-3,4-diacetylrhamnopyranoside', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([C:29](=O)O)[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]3([CH3:27])[C:13]2=[CH:12][CH2:11][C@@:9]5([H])[C@@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]6([H])[C@:4]([CH3:24])([CH2:23]O[C@@H:101]4O[C@@H:105]([CH3:106])[C@H:104](O[C:104001]([CH3:104002])=O)[C@@H:103](O[C:103001]([CH3:103002])=O)[C@H:102]4O)[C@@H:3](O)[CH2:2][C@H:1](O)[C@:10]56[CH3:25]', '[H][C@@]12C[C@](C)(C(=O)O)CC[C@]1(C)CC[C@]3(C)C2=CC[C@@]5([H])[C@@]3(C)CC[C@@]6([H])[C@](C)(CO[C@@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4O)[C@@H](O)C[C@H](O)[C@]56C', '[H][C@@:48]12[CH2:42][C@:44]([CH3:20])([C:183](=O)O)[CH2:31][CH2:38][C@:34]1([CH3:29])[CH2:29][CH2:28][C@:42]3([CH3:27])[C:146]2=[CH:125][CH2:25][C@@:40]5([H])[C@@:41]3([CH3:18])[CH2:33][CH2:20][C@@:42]6([H])[C@:41]([CH3:13])([CH2:72]O[C@@H:102]4O[C@@H:68]([CH3:18])[C@H:73](O[C:172]([CH3:21])=O)[C@@H:74](O[C:172]([CH3:21])=O)[C@H:70]4O)[C@@H:68](O)[CH2:35][C@H:73](O)[C@:44]56[CH3:18]', '54 59 H 17.31 -4.12 H 13.63 -5.96 H 12.35 -8.19 C:104002 13.94 -17.56 C:103002 9.04 -16.34 C:106 15.34 -12.71 C:30 17.73 0.48 C:28 18.53 -2.10 C:27 16.10 -6.40 C:24 10.36 -9.01 C:26 14.86 -4.25 C:25 12.35 -4.25 O 11.84 -16.34 O 9.05 -13.91 O 19.74 1.42 O 20.94 -0.66 O 8.75 -7.87 O 11.10 -3.54 O 9.75 -12.70 C:12 14.85 -2.85 C:11 13.60 -3.53 C:21 19.78 -1.42 C:22 19.78 -2.85 C:16 18.53 -4.95 C:15 17.31 -5.68 C:6 13.60 -7.82 C:7 14.85 -7.12 C:23 11.85 -9.06 C:2 9.93 -5.68 C:19 17.31 -1.42 O 11.14 -10.28 O 13.94 -15.13 O 11.14 -15.13 O 13.24 -11.48 C:104001 13.24 -16.34 C:103001 9.74 -15.13 C:29 19.74 0.02 C:13 16.08 -3.53 C:105 13.94 -12.71 C:3 9.93 -7.12 C:1 11.12 -4.95 C:102 11.14 -12.70 C:101 11.85 -11.48 C:104 13.24 -13.91 C:103 11.85 -13.91 C:20 18.53 -0.69 C:18 17.31 -2.85 C:17 18.53 -3.53 C:14 16.08 -4.95 C:9 13.60 -4.95 C:5 12.35 -7.12 C:4 11.12 -7.82 C:8 14.85 -5.68 C:10 12.35 -5.68 47 1 -1 50 2 -2 51 3 -2 4 35 1 5 36 1 39 6 -1 46 7 -1 48 8 -1 49 9 -2 52 10 -1 53 11 -1 54 12 -1 13 35 2 14 36 2 15 37 2 16 37 1 40 17 -1 41 18 -2 42 19 -1 20 21 1 20 38 2 21 50 1 22 23 1 22 46 1 23 48 1 24 25 1 24 48 1 25 49 1 26 27 1 26 51 1 27 53 1 28 31 1 52 28 -2 29 40 1 29 41 1 30 46 1 30 47 1 43 31 -2 32 35 1 44 32 -2 33 36 1 45 33 -1 34 39 1 34 43 1 46 37 -2 38 47 1 38 49 1 39 44 1 40 52 1 41 54 1 42 43 1 42 45 1 44 45 1 47 48 1 49 53 1 50 53 1 50 54 1 51 52 1 51 54 1', '54 59 H 17.31 -4.12 H 13.63 -5.96 H 12.35 -8.19 C 13.94 -17.56 C 9.04 -16.34 C 15.34 -12.71 C 17.73 0.48 C 18.53 -2.10 C 16.10 -6.40 C 10.36 -9.01 C 14.86 -4.25 C 12.35 -4.25 O 11.84 -16.34 O 9.05 -13.91 O 19.74 1.42 O 20.94 -0.66 O 8.75 -7.87 O 11.10 -3.54 O 9.75 -12.70 C 14.85 -2.85 C 13.60 -3.53 C 19.78 -1.42 C 19.78 -2.85 C 18.53 -4.95 C 17.31 -5.68 C 13.60 -7.82 C 14.85 -7.12 C 11.85 -9.06 C 9.93 -5.68 C 17.31 -1.42 O 11.14 -10.28 O 13.94 -15.13 O 11.14 -15.13 O 13.24 -11.48 C 13.24 -16.34 C 9.74 -15.13 C 19.74 0.02 C 16.08 -3.53 C 13.94 -12.71 C 9.93 -7.12 C 11.12 -4.95 C 11.14 -12.70 C 11.85 -11.48 C 13.24 -13.91 C 11.85 -13.91 C 18.53 -0.69 C 17.31 -2.85 C 18.53 -3.53 C 16.08 -4.95 C 13.60 -4.95 C 12.35 -7.12 C 11.12 -7.82 C 14.85 -5.68 C 12.35 -5.68 47 1 -1 50 2 -2 51 3 -2 4 35 1 5 36 1 39 6 -1 46 7 -1 48 8 -1 49 9 -2 52 10 -1 53 11 -1 54 12 -1 13 35 2 14 36 2 15 37 2 16 37 1 40 17 -1 41 18 -2 42 19 -1 20 21 1 20 38 2 21 50 1 22 23 1 22 46 1 23 48 1 24 25 1 24 48 1 25 49 1 26 27 1 26 51 1 27 53 1 28 31 1 52 28 -2 29 40 1 29 41 1 30 46 1 30 47 1 43 31 -2 32 35 1 44 32 -2 33 36 1 45 33 -1 34 39 1 34 43 1 46 37 -2 38 47 1 38 49 1 39 44 1 40 52 1 41 54 1 42 43 1 42 45 1 44 45 1 47 48 1 49 53 1 50 53 1 50 54 1 51 52 1 51 54 1', '54 59 H 17.31 -4.12 H 13.63 -5.96 H 12.35 -8.19 C:21 13.94 -17.56 C:21 9.04 -16.34 C:18 15.34 -12.71 C:20 17.73 0.48 C:29 18.53 -2.10 C:27 16.10 -6.40 C:13 10.36 -9.01 C:18 14.86 -4.25 C:18 12.35 -4.25 O 11.84 -16.34 O 9.05 -13.91 O 19.74 1.42 O 20.94 -0.66 O 8.75 -7.87 O 11.10 -3.54 O 9.75 -12.70 C:125 14.85 -2.85 C:25 13.60 -3.53 C:31 19.78 -1.42 C:38 19.78 -2.85 C:29 18.53 -4.95 C:28 17.31 -5.68 C:20 13.60 -7.82 C:33 14.85 -7.12 C:72 11.85 -9.06 C:35 9.93 -5.68 C:42 17.31 -1.42 O 11.14 -10.28 O 13.94 -15.13 O 11.14 -15.13 O 13.24 -11.48 C:172 13.24 -16.34 C:172 9.74 -15.13 C:183 19.74 0.02 C:146 16.08 -3.53 C:68 13.94 -12.71 C:68 9.93 -7.12 C:73 11.12 -4.95 C:70 11.14 -12.70 C:102 11.85 -11.48 C:73 13.24 -13.91 C:74 11.85 -13.91 C:44 18.53 -0.69 C:48 17.31 -2.85 C:34 18.53 -3.53 C:42 16.08 -4.95 C:40 13.60 -4.95 C:42 12.35 -7.12 C:41 11.12 -7.82 C:41 14.85 -5.68 C:44 12.35 -5.68 47 1 -1 50 2 -2 51 3 -2 4 35 1 5 36 1 39 6 -1 46 7 -1 48 8 -1 49 9 -2 52 10 -1 53 11 -1 54 12 -1 13 35 2 14 36 2 15 37 2 16 37 1 40 17 -1 41 18 -2 42 19 -1 20 21 1 20 38 2 21 50 1 22 23 1 22 46 1 23 48 1 24 25 1 24 48 1 25 49 1 26 27 1 26 51 1 27 53 1 28 31 1 52 28 -2 29 40 1 29 41 1 30 46 1 30 47 1 43 31 -2 32 35 1 44 32 -2 33 36 1 45 33 -1 34 39 1 34 43 1 46 37 -2 38 47 1 38 49 1 39 44 1 40 52 1 41 54 1 42 43 1 42 45 1 44 45 1 47 48 1 49 53 1 50 53 1 50 54 1 51 52 1 51 54 1', 'C40H62O11', 718.445, 'P', 'ph_63_81_3', 1098, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(2494, '1a,3b-Hydroxyimberbic acid-23-O-a-L-3,4-diacetylrhamnopyranoside-29-O-a-rhamnopyranoside', '1a,3b,23-trihydroxy-olean-12-en-29-oate-23-O-a-L-3,4-acetyl-29-dirhamnopyranoside)', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]23[CH2:19][C@:20]([CH3:30])([C:29](=O)O[C@@H:201]1O[C@H:205]([CH3:206])[C@@H:204](O)[C@H:203](O)[C@@H:202]1O)[CH2:21][CH2:22][C@:17]2([CH3:28])[CH2:16][CH2:15][C@:14]4([CH3:27])[C:13]3=[CH:12][CH2:11][C@@:9]6([H])[C@@:8]4([CH3:26])[CH2:7][CH2:6][C@@:5]7([H])[C@:4]([CH3:24])([CH2:23]O[C@@H:101]5O[C@@H:105]([CH3:106])[C@H:104](O[C:104001]([CH3:104002])=O)[C@@H:103](O[C:103001]([CH3:103002])=O)[C@H:102]5O)[C@@H:3](O)[CH2:2][C@H:1](O)[C@:10]67[CH3:25]', '[H][C@@]23C[C@](C)(C(=O)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O)CC[C@]2(C)CC[C@]4(C)C3=CC[C@@]6([H])[C@@]4(C)CC[C@@]7([H])[C@](C)(CO[C@@H]5O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]5O)[C@@H](O)C[C@H](O)[C@]67C', '[H][C@@:48]23[CH2:42][C@:44]([CH3:20])([C:179](=O)O[C@@H:96]1O[C@H:74]([CH3:19])[C@@H:74](O)[C@H:74](O)[C@@H:73]1O)[CH2:31][CH2:37][C@:34]2([CH3:29])[CH2:28][CH2:28][C@:42]4([CH3:27])[C:146]3=[CH:125][CH2:25][C@@:40]6([H])[C@@:41]4([CH3:18])[CH2:33][CH2:19][C@@:42]7([H])[C@:41]([CH3:13])([CH2:72]O[C@@H:102]5O[C@@H:68]([CH3:18])[C@H:73](O[C:172]([CH3:21])=O)[C@@H:73](O[C:172]([CH3:21])=O)[C@H:71]5O)[C@@H:68](O)[CH2:35][C@H:73](O)[C@:44]67[CH3:18]', '64 70 H 14.90 -5.19 H 11.22 -7.02 H 9.92 -9.25 C:104002 11.54 -18.63 C:103002 6.64 -17.42 C:206 20.91 2.51 C:106 12.93 -13.77 C:30 15.32 -0.57 C:28 16.12 -3.16 C:27 13.69 -7.46 C:24 7.92 -10.09 C:26 12.44 -5.32 C:25 9.92 -5.32 O 9.44 -17.41 O 6.63 -14.99 O 6.31 -8.92 O 8.66 -4.62 O 23.36 1.15 O 23.41 -1.63 O 20.97 -3.08 O 7.33 -13.78 C:12 12.43 -3.92 C:11 11.19 -4.61 C:21 17.36 -2.47 C:22 17.36 -3.92 C:16 16.12 -6.00 C:15 14.90 -6.73 C:6 11.19 -8.88 C:7 12.43 -8.18 C:23 9.42 -10.14 C:2 7.50 -6.73 C:19 14.90 -2.47 O 8.73 -11.35 O 11.53 -16.20 O 8.73 -16.20 O 18.56 -1.71 O 19.75 0.40 O 10.83 -12.56 C:104001 10.84 -17.41 C:103001 7.33 -16.20 C:29 17.33 -1.02 C:13 13.67 -4.61 C:205 20.94 1.11 C:105 11.53 -13.77 C:3 7.50 -8.18 C:1 8.69 -6.00 C:204 22.16 0.43 C:203 22.18 -0.96 C:202 20.97 -1.68 C:102 8.73 -13.78 C:101 9.43 -12.56 C:201 19.76 -0.99 C:104 10.83 -14.99 C:103 9.43 -14.99 C:20 16.12 -1.74 C:18 14.90 -3.92 C:17 16.12 -4.61 C:14 13.67 -6.00 C:9 11.19 -6.00 C:5 9.92 -8.18 C:4 8.69 -8.88 C:8 12.43 -6.73 C:10 9.92 -6.73 O 17.35 0.38 56 1 -1 59 2 -2 60 3 -2 4 39 1 5 40 1 43 6 -2 44 7 -1 55 8 -1 57 9 -1 58 10 -2 61 11 -1 62 12 -1 63 13 -1 14 39 2 15 40 2 45 16 -1 46 17 -2 47 18 -1 48 19 -2 49 20 -2 50 21 -1 22 23 1 22 42 2 23 59 1 24 25 1 24 55 1 25 57 1 26 27 1 26 57 1 27 58 1 28 29 1 28 60 1 29 62 1 30 33 1 61 30 -2 31 45 1 31 46 1 32 55 1 32 56 1 51 33 -2 34 39 1 53 34 -2 35 40 1 54 35 -1 36 41 1 52 36 -2 37 43 1 37 52 1 38 44 1 38 51 1 55 41 -2 42 56 1 42 58 1 43 47 1 44 53 1 45 61 1 46 63 1 47 48 1 48 49 1 49 52 1 50 51 1 50 54 1 53 54 1 56 57 1 58 62 1 59 62 1 59 63 1 60 61 1 60 63 1 41 64 2', '64 70 H 14.90 -5.19 H 11.22 -7.02 H 9.92 -9.25 C 11.54 -18.63 C 6.64 -17.42 C 20.91 2.51 C 12.93 -13.77 C 15.32 -0.57 C 16.12 -3.16 C 13.69 -7.46 C 7.92 -10.09 C 12.44 -5.32 C 9.92 -5.32 O 9.44 -17.41 O 6.63 -14.99 O 6.31 -8.92 O 8.66 -4.62 O 23.36 1.15 O 23.41 -1.63 O 20.97 -3.08 O 7.33 -13.78 C 12.43 -3.92 C 11.19 -4.61 C 17.36 -2.47 C 17.36 -3.92 C 16.12 -6.00 C 14.90 -6.73 C 11.19 -8.88 C 12.43 -8.18 C 9.42 -10.14 C 7.50 -6.73 C 14.90 -2.47 O 8.73 -11.35 O 11.53 -16.20 O 8.73 -16.20 O 18.56 -1.71 O 19.75 0.40 O 10.83 -12.56 C 10.84 -17.41 C 7.33 -16.20 C 17.33 -1.02 C 13.67 -4.61 C 20.94 1.11 C 11.53 -13.77 C 7.50 -8.18 C 8.69 -6.00 C 22.16 0.43 C 22.18 -0.96 C 20.97 -1.68 C 8.73 -13.78 C 9.43 -12.56 C 19.76 -0.99 C 10.83 -14.99 C 9.43 -14.99 C 16.12 -1.74 C 14.90 -3.92 C 16.12 -4.61 C 13.67 -6.00 C 11.19 -6.00 C 9.92 -8.18 C 8.69 -8.88 C 12.43 -6.73 C 9.92 -6.73 O 17.35 0.38 56 1 -1 59 2 -2 60 3 -2 4 39 1 5 40 1 43 6 -2 44 7 -1 55 8 -1 57 9 -1 58 10 -2 61 11 -1 62 12 -1 63 13 -1 14 39 2 15 40 2 45 16 -1 46 17 -2 47 18 -1 48 19 -2 49 20 -2 50 21 -1 22 23 1 22 42 2 23 59 1 24 25 1 24 55 1 25 57 1 26 27 1 26 57 1 27 58 1 28 29 1 28 60 1 29 62 1 30 33 1 61 30 -2 31 45 1 31 46 1 32 55 1 32 56 1 51 33 -2 34 39 1 53 34 -2 35 40 1 54 35 -1 36 41 1 52 36 -2 37 43 1 37 52 1 38 44 1 38 51 1 55 41 -2 42 56 1 42 58 1 43 47 1 44 53 1 45 61 1 46 63 1 47 48 1 48 49 1 49 52 1 50 51 1 50 54 1 53 54 1 56 57 1 58 62 1 59 62 1 59 63 1 60 61 1 60 63 1 41 64 2', '64 70 H 14.90 -5.19 H 11.22 -7.02 H 9.92 -9.25 C:21 11.54 -18.63 C:21 6.64 -17.42 C:19 20.91 2.51 C:18 12.93 -13.77 C:20 15.32 -0.57 C:29 16.12 -3.16 C:27 13.69 -7.46 C:13 7.92 -10.09 C:18 12.44 -5.32 C:18 9.92 -5.32 O 9.44 -17.41 O 6.63 -14.99 O 6.31 -8.92 O 8.66 -4.62 O 23.36 1.15 O 23.41 -1.63 O 20.97 -3.08 O 7.33 -13.78 C:125 12.43 -3.92 C:25 11.19 -4.61 C:31 17.36 -2.47 C:37 17.36 -3.92 C:28 16.12 -6.00 C:28 14.90 -6.73 C:19 11.19 -8.88 C:33 12.43 -8.18 C:72 9.42 -10.14 C:35 7.50 -6.73 C:42 14.90 -2.47 O 8.73 -11.35 O 11.53 -16.20 O 8.73 -16.20 O 18.56 -1.71 O 19.75 0.40 O 10.83 -12.56 C:172 10.84 -17.41 C:172 7.33 -16.20 C:179 17.33 -1.02 C:146 13.67 -4.61 C:74 20.94 1.11 C:68 11.53 -13.77 C:68 7.50 -8.18 C:73 8.69 -6.00 C:74 22.16 0.43 C:74 22.18 -0.96 C:73 20.97 -1.68 C:71 8.73 -13.78 C:102 9.43 -12.56 C:96 19.76 -0.99 C:73 10.83 -14.99 C:73 9.43 -14.99 C:44 16.12 -1.74 C:48 14.90 -3.92 C:34 16.12 -4.61 C:42 13.67 -6.00 C:40 11.19 -6.00 C:42 9.92 -8.18 C:41 8.69 -8.88 C:41 12.43 -6.73 C:44 9.92 -6.73 O 17.35 0.38 56 1 -1 59 2 -2 60 3 -2 4 39 1 5 40 1 43 6 -2 44 7 -1 55 8 -1 57 9 -1 58 10 -2 61 11 -1 62 12 -1 63 13 -1 14 39 2 15 40 2 45 16 -1 46 17 -2 47 18 -1 48 19 -2 49 20 -2 50 21 -1 22 23 1 22 42 2 23 59 1 24 25 1 24 55 1 25 57 1 26 27 1 26 57 1 27 58 1 28 29 1 28 60 1 29 62 1 30 33 1 61 30 -2 31 45 1 31 46 1 32 55 1 32 56 1 51 33 -2 34 39 1 53 34 -2 35 40 1 54 35 -1 36 41 1 52 36 -2 37 43 1 37 52 1 38 44 1 38 51 1 55 41 -2 42 56 1 42 58 1 43 47 1 44 53 1 45 61 1 46 63 1 47 48 1 48 49 1 49 52 1 50 51 1 50 54 1 53 54 1 56 57 1 58 62 1 59 62 1 59 63 1 60 61 1 60 63 1 41 64 2', 'C46H72O15', 864.507, 'M', 'ph63_81_4', 1098, '', '', '1', 1, NULL, NULL),
(2495, '1a,3b-Hydroxyimberbic acid-23-O-a-[L-4-acetyl-rhamnopyranosyl]-29-O-a-rhamnopyranoside', '1a,3,b,23-trihydroxyolean-12-en-29-oate-23-O-a-L-4-acetyl-29-dirhamnopyranoside', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]23[CH2:19][C@:20]([CH3:30])([C:29](=O)O[C@@H:201]1O[C@H:205]([CH3:206])[C@@H:204](O)[C@H:203](O)[C@@H:202]1O)[CH2:21][CH2:22][C@:17]2([CH3:28])[CH2:16][CH2:15][C@:14]4([CH3:27])[C:13]3=[CH:12][CH2:11][C@@:9]6([H])[C@@:8]4([CH3:26])[CH2:7][CH2:6][C@@:5]7([H])[C@:4]([CH3:24])([CH2:23]O[C@@H:101]5O[C@@H:105]([CH3:106])[C@H:104](O[C:104001]([CH3:104002])=O)[C@@H:103](O)[C@H:102]5O)[C@@H:3](O)[CH2:2][C@H:1](O)[C@:10]67[CH3:25]', '[H][C@@]23C[C@](C)(C(=O)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O)CC[C@]2(C)CC[C@]4(C)C3=CC[C@@]6([H])[C@@]4(C)CC[C@@]7([H])[C@](C)(CO[C@@H]5O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]5O)[C@@H](O)C[C@H](O)[C@]67C', '[H][C@@:47]23[CH2:42][C@:44]([CH3:20])([C:178](=O)O[C@@H:96]1O[C@H:74]([CH3:19])[C@@H:73](O)[C@H:73](O)[C@@H:72]1O)[CH2:31][CH2:37][C@:33]2([CH3:29])[CH2:29][CH2:27][C@:43]4([CH3:27])[C:145]3=[CH:123][CH2:24][C@@:39]6([H])[C@@:40]4([CH3:18])[CH2:33][CH2:18][C@@:42]7([H])[C@:43]([CH3:14])([CH2:71]O[C@@H:102]5O[C@@H:68]([CH3:18])[C@H:76](O[C:171]([CH3:22])=O)[C@@H:71](O)[C@H:73]5O)[C@@H:67](O)[CH2:37][C@H:72](O)[C@:42]67[CH3:18]', '61 67 H 14.90 -5.19 H 11.22 -7.01 H 9.92 -9.24 C:104002 11.54 -18.62 C:206 20.91 2.51 C:106 12.93 -13.76 C:30 15.32 -0.57 C:28 16.12 -3.16 C:27 13.69 -7.45 C:24 7.92 -10.08 C:26 12.44 -5.32 C:25 9.92 -5.32 O 9.44 -17.40 O 17.34 0.38 O 6.30 -8.91 O 8.66 -4.62 O 23.36 1.15 O 23.41 -1.63 O 20.97 -3.08 O 7.32 -13.77 O 8.73 -16.19 C:12 12.43 -3.92 C:11 11.19 -4.61 C:21 17.36 -2.47 C:22 17.36 -3.92 C:16 16.12 -6.00 C:15 14.90 -6.73 C:6 11.19 -8.87 C:7 12.43 -8.17 C:23 9.42 -10.13 C:2 7.49 -6.73 C:19 14.90 -2.47 O 8.73 -11.34 O 11.53 -16.19 O 18.56 -1.71 O 19.75 0.40 O 10.83 -12.55 C:104001 10.84 -17.40 C:29 17.33 -1.02 C:13 13.67 -4.61 C:205 20.94 1.11 C:105 11.53 -13.76 C:3 7.49 -8.17 C:1 8.69 -6.00 C:204 22.16 0.43 C:203 22.18 -0.96 C:202 20.97 -1.68 C:102 8.73 -13.77 C:103 9.43 -14.98 C:101 9.43 -12.55 C:201 19.76 -0.99 C:104 10.83 -14.98 C:20 16.12 -1.74 C:18 14.90 -3.92 C:17 16.12 -4.61 C:14 13.67 -6.00 C:9 11.19 -6.00 C:5 9.92 -8.17 C:4 8.69 -8.87 C:8 12.43 -6.73 C:10 9.92 -6.73 54 1 -1 57 2 -2 58 3 -2 4 38 1 41 5 -2 42 6 -1 53 7 -1 55 8 -1 56 9 -2 59 10 -1 60 11 -1 61 12 -1 13 38 2 14 39 2 43 15 -1 44 16 -2 45 17 -1 46 18 -2 47 19 -2 48 20 -1 49 21 -1 22 23 1 22 40 2 23 57 1 24 25 1 24 53 1 25 55 1 26 27 1 26 55 1 27 56 1 28 29 1 28 58 1 29 60 1 30 33 1 59 30 -2 31 43 1 31 44 1 32 53 1 32 54 1 50 33 -2 34 38 1 52 34 -2 35 39 1 51 35 -2 36 41 1 36 51 1 37 42 1 37 50 1 53 39 -2 40 54 1 40 56 1 41 45 1 42 52 1 43 59 1 44 61 1 45 46 1 46 47 1 47 51 1 48 49 1 48 50 1 49 52 1 54 55 1 56 60 1 57 60 1 57 61 1 58 59 1 58 61 1', '61 67 H 14.90 -5.19 H 11.22 -7.01 H 9.92 -9.24 C 11.54 -18.62 C 20.91 2.51 C 12.93 -13.76 C 15.32 -0.57 C 16.12 -3.16 C 13.69 -7.45 C 7.92 -10.08 C 12.44 -5.32 C 9.92 -5.32 O 9.44 -17.40 O 17.34 0.38 O 6.30 -8.91 O 8.66 -4.62 O 23.36 1.15 O 23.41 -1.63 O 20.97 -3.08 O 7.32 -13.77 O 8.73 -16.19 C 12.43 -3.92 C 11.19 -4.61 C 17.36 -2.47 C 17.36 -3.92 C 16.12 -6.00 C 14.90 -6.73 C 11.19 -8.87 C 12.43 -8.17 C 9.42 -10.13 C 7.49 -6.73 C 14.90 -2.47 O 8.73 -11.34 O 11.53 -16.19 O 18.56 -1.71 O 19.75 0.40 O 10.83 -12.55 C 10.84 -17.40 C 17.33 -1.02 C 13.67 -4.61 C 20.94 1.11 C 11.53 -13.76 C 7.49 -8.17 C 8.69 -6.00 C 22.16 0.43 C 22.18 -0.96 C 20.97 -1.68 C 8.73 -13.77 C 9.43 -14.98 C 9.43 -12.55 C 19.76 -0.99 C 10.83 -14.98 C 16.12 -1.74 C 14.90 -3.92 C 16.12 -4.61 C 13.67 -6.00 C 11.19 -6.00 C 9.92 -8.17 C 8.69 -8.87 C 12.43 -6.73 C 9.92 -6.73 54 1 -1 57 2 -2 58 3 -2 4 38 1 41 5 -2 42 6 -1 53 7 -1 55 8 -1 56 9 -2 59 10 -1 60 11 -1 61 12 -1 13 38 2 14 39 2 43 15 -1 44 16 -2 45 17 -1 46 18 -2 47 19 -2 48 20 -1 49 21 -1 22 23 1 22 40 2 23 57 1 24 25 1 24 53 1 25 55 1 26 27 1 26 55 1 27 56 1 28 29 1 28 58 1 29 60 1 30 33 1 59 30 -2 31 43 1 31 44 1 32 53 1 32 54 1 50 33 -2 34 38 1 52 34 -2 35 39 1 51 35 -2 36 41 1 36 51 1 37 42 1 37 50 1 53 39 -2 40 54 1 40 56 1 41 45 1 42 52 1 43 59 1 44 61 1 45 46 1 46 47 1 47 51 1 48 49 1 48 50 1 49 52 1 54 55 1 56 60 1 57 60 1 57 61 1 58 59 1 58 61 1', '61 67 H 14.90 -5.19 H 11.22 -7.01 H 9.92 -9.24 C:22 11.54 -18.62 C:19 20.91 2.51 C:18 12.93 -13.76 C:20 15.32 -0.57 C:29 16.12 -3.16 C:27 13.69 -7.45 C:14 7.92 -10.08 C:18 12.44 -5.32 C:18 9.92 -5.32 O 9.44 -17.40 O 17.34 0.38 O 6.30 -8.91 O 8.66 -4.62 O 23.36 1.15 O 23.41 -1.63 O 20.97 -3.08 O 7.32 -13.77 O 8.73 -16.19 C:123 12.43 -3.92 C:24 11.19 -4.61 C:31 17.36 -2.47 C:37 17.36 -3.92 C:29 16.12 -6.00 C:27 14.90 -6.73 C:18 11.19 -8.87 C:33 12.43 -8.17 C:71 9.42 -10.13 C:37 7.49 -6.73 C:42 14.90 -2.47 O 8.73 -11.34 O 11.53 -16.19 O 18.56 -1.71 O 19.75 0.40 O 10.83 -12.55 C:171 10.84 -17.40 C:178 17.33 -1.02 C:145 13.67 -4.61 C:74 20.94 1.11 C:68 11.53 -13.76 C:67 7.49 -8.17 C:72 8.69 -6.00 C:73 22.16 0.43 C:73 22.18 -0.96 C:72 20.97 -1.68 C:73 8.73 -13.77 C:71 9.43 -14.98 C:102 9.43 -12.55 C:96 19.76 -0.99 C:76 10.83 -14.98 C:44 16.12 -1.74 C:47 14.90 -3.92 C:33 16.12 -4.61 C:43 13.67 -6.00 C:39 11.19 -6.00 C:42 9.92 -8.17 C:43 8.69 -8.87 C:40 12.43 -6.73 C:42 9.92 -6.73 54 1 -1 57 2 -2 58 3 -2 4 38 1 41 5 -2 42 6 -1 53 7 -1 55 8 -1 56 9 -2 59 10 -1 60 11 -1 61 12 -1 13 38 2 14 39 2 43 15 -1 44 16 -2 45 17 -1 46 18 -2 47 19 -2 48 20 -1 49 21 -1 22 23 1 22 40 2 23 57 1 24 25 1 24 53 1 25 55 1 26 27 1 26 55 1 27 56 1 28 29 1 28 58 1 29 60 1 30 33 1 59 30 -2 31 43 1 31 44 1 32 53 1 32 54 1 50 33 -2 34 38 1 52 34 -2 35 39 1 51 35 -2 36 41 1 36 51 1 37 42 1 37 50 1 53 39 -2 40 54 1 40 56 1 41 45 1 42 52 1 43 59 1 44 61 1 45 46 1 46 47 1 47 51 1 48 49 1 48 50 1 49 52 1 54 55 1 56 60 1 57 60 1 57 61 1 58 59 1 58 61 1', 'C44H70O14', 822.486, 'P', 'ph_63_81_5', 1098, '', '', '1', 1, NULL, NULL),
(2496, '', '3beta,21alpha,22beta,24-tetrahydroxyolean-12-en-3-O-beta-D-galactopyranosy l-(1-->2)-beta-D-glucuronopyranosyl-21-O-alpha-L-rhamnopyranoside', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]23[CH2:19][C@:20]([CH3:30])([CH3:29])[C@H:21](O[C@@H:301]1O[C@@H:305]([CH3:306])[C@H:304](O)[C@@H:303](O)[C@H:302]1O)[C@@H:22](O)[C@:17]2([CH3:28])[CH2:16][CH2:15][C@:14]4([CH3:27])[C:13]3=[CH:12][CH2:11][C@@:9]7([H])[C@@:8]4([CH3:26])[CH2:7][CH2:6][C@@:5]8([H])[C@@:4]([CH3:23])([CH2:24]O)[C@@H:3](O[C@@H:101]5O[C@H:105]([C:106](=O)O)[C@@H:104](O)[C@H:103](O)[C@H:102]5O[C@@H:201]6O[C@H:205]([CH2:206]O)[C@H:204](O)[C@H:203](O)[C@H:202]6O)[CH2:2][CH2:1][C@:10]78[CH3:25]', '[H][C@@]23C[C@](C)(C)[C@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@H](O)[C@]2(C)CC[C@]4(C)C3=CC[C@@]7([H])[C@@]4(C)CC[C@@]8([H])[C@@](C)(CO)[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]78C', '[H][C@@:44]23[CH2:48][C@:37]([CH3:22])([CH3:31])[C@H:84](O[C@@H:105]1O[C@@H:71]([CH3:19])[C@H:74](O)[C@@H:73](O)[C@H:73]1O)[C@@H:79](O)[C@:39]2([CH3:22])[CH2:28][CH2:27][C@:42]4([CH3:27])[C:145]3=[CH:123][CH2:24][C@@:48]7([H])[C@@:40]4([CH3:17])[CH2:31][CH2:19][C@@:56]8([H])[C@@:44]([CH3:23])([CH2:64]O)[C@@H:91](O[C@@H:105]5O[C@H:77]([C:172](=O)O)[C@@H:74](O)[C@H:78](O)[C@H:81]5O[C@@H:106]6O[C@H:77]([CH2:63]O)[C@H:71](O)[C@H:76](O)[C@H:73]6O)[CH2:27][CH2:39][C@:37]78[CH3:16]', '70 77 H 19.31 -8.89 H 15.64 -10.73 H 14.33 -12.98 C:306 25.39 -9.69 C:30 19.74 -4.30 C:29 21.36 -4.31 C:27 18.10 -11.18 C:23 13.83 -13.86 C:28 20.53 -6.88 C:26 16.86 -9.02 C:25 14.33 -9.02 O 7.15 -7.67 O 3.38 -12.52 O 12.96 -15.05 O 9.57 -7.67 O 27.81 -8.30 O 27.82 -5.52 O 5.75 -18.15 O 3.37 -16.73 O 25.41 -4.11 O 8.21 -16.77 O 5.90 -9.72 O 5.84 -12.55 O 22.95 -8.35 C:12 16.85 -7.63 C:206 3.38 -13.92 C:24 12.33 -13.81 C:2 11.91 -10.44 C:11 15.61 -8.31 C:1 13.11 -9.72 C:15 19.31 -10.44 C:6 15.61 -12.61 C:16 20.53 -9.72 C:7 16.85 -11.91 C:19 19.31 -6.19 O 24.19 -7.60 O 5.82 -13.95 O 10.72 -12.66 O 9.48 -10.50 O 8.24 -13.98 O 22.97 -5.51 C:106 8.36 -8.37 C:13 18.08 -8.31 C:305 25.40 -8.29 C:304 26.62 -7.61 C:303 26.62 -6.21 C:203 5.78 -16.75 C:204 4.59 -16.03 C:302 25.41 -5.51 C:202 7.00 -16.06 C:104 7.05 -10.45 C:103 7.06 -11.86 C:22 21.77 -7.63 C:205 4.59 -14.63 C:3 11.91 -12.01 C:301 24.19 -6.20 C:201 7.02 -14.66 C:101 9.48 -11.91 C:105 8.36 -9.77 C:102 8.26 -12.58 C:21 21.77 -6.19 C:20 20.53 -5.47 C:18 19.31 -7.63 C:14 18.08 -9.72 C:9 15.61 -9.72 C:5 14.33 -11.91 C:4 13.11 -12.61 C:17 20.53 -8.31 C:8 16.85 -10.44 C:10 14.33 -10.44 63 1 -1 65 2 -2 66 3 -2 44 4 -2 62 5 -1 62 6 -2 64 7 -2 67 8 -2 68 9 -1 69 10 -1 70 11 -1 12 42 2 13 26 1 14 27 1 15 42 1 45 16 -1 46 17 -2 47 18 -1 48 19 -1 49 20 -2 50 21 -2 51 22 -2 52 23 -1 53 24 -1 25 29 1 25 43 2 54 26 -1 67 27 -1 28 30 1 28 55 1 29 65 1 30 70 1 31 33 1 31 64 1 32 34 1 32 66 1 33 68 1 34 69 1 35 62 1 35 63 1 36 44 1 36 56 1 37 54 1 37 57 1 55 38 -1 58 38 -1 39 58 1 39 59 1 57 40 -1 60 40 -2 56 41 -1 61 41 -2 59 42 -1 43 63 1 43 64 1 44 45 1 45 46 1 46 49 1 47 48 1 47 50 1 48 54 1 49 56 1 50 57 1 51 52 1 51 59 1 52 60 1 53 61 1 53 68 1 55 67 1 58 60 1 61 62 1 63 68 1 64 69 1 65 69 1 65 70 1 66 67 1 66 70 1', '70 77 H 19.31 -8.89 H 15.64 -10.73 H 14.33 -12.98 C 25.39 -9.69 C 19.74 -4.30 C 21.36 -4.31 C 18.10 -11.18 C 13.83 -13.86 C 20.53 -6.88 C 16.86 -9.02 C 14.33 -9.02 O 7.15 -7.67 O 3.38 -12.52 O 12.96 -15.05 O 9.57 -7.67 O 27.81 -8.30 O 27.82 -5.52 O 5.75 -18.15 O 3.37 -16.73 O 25.41 -4.11 O 8.21 -16.77 O 5.90 -9.72 O 5.84 -12.55 O 22.95 -8.35 C 16.85 -7.63 C 3.38 -13.92 C 12.33 -13.81 C 11.91 -10.44 C 15.61 -8.31 C 13.11 -9.72 C 19.31 -10.44 C 15.61 -12.61 C 20.53 -9.72 C 16.85 -11.91 C 19.31 -6.19 O 24.19 -7.60 O 5.82 -13.95 O 10.72 -12.66 O 9.48 -10.50 O 8.24 -13.98 O 22.97 -5.51 C 8.36 -8.37 C 18.08 -8.31 C 25.40 -8.29 C 26.62 -7.61 C 26.62 -6.21 C 5.78 -16.75 C 4.59 -16.03 C 25.41 -5.51 C 7.00 -16.06 C 7.05 -10.45 C 7.06 -11.86 C 21.77 -7.63 C 4.59 -14.63 C 11.91 -12.01 C 24.19 -6.20 C 7.02 -14.66 C 9.48 -11.91 C 8.36 -9.77 C 8.26 -12.58 C 21.77 -6.19 C 20.53 -5.47 C 19.31 -7.63 C 18.08 -9.72 C 15.61 -9.72 C 14.33 -11.91 C 13.11 -12.61 C 20.53 -8.31 C 16.85 -10.44 C 14.33 -10.44 63 1 -1 65 2 -2 66 3 -2 44 4 -2 62 5 -1 62 6 -2 64 7 -2 67 8 -2 68 9 -1 69 10 -1 70 11 -1 12 42 2 13 26 1 14 27 1 15 42 1 45 16 -1 46 17 -2 47 18 -1 48 19 -1 49 20 -2 50 21 -2 51 22 -2 52 23 -1 53 24 -1 25 29 1 25 43 2 54 26 -1 67 27 -1 28 30 1 28 55 1 29 65 1 30 70 1 31 33 1 31 64 1 32 34 1 32 66 1 33 68 1 34 69 1 35 62 1 35 63 1 36 44 1 36 56 1 37 54 1 37 57 1 55 38 -1 58 38 -1 39 58 1 39 59 1 57 40 -1 60 40 -2 56 41 -1 61 41 -2 59 42 -1 43 63 1 43 64 1 44 45 1 45 46 1 46 49 1 47 48 1 47 50 1 48 54 1 49 56 1 50 57 1 51 52 1 51 59 1 52 60 1 53 61 1 53 68 1 55 67 1 58 60 1 61 62 1 63 68 1 64 69 1 65 69 1 65 70 1 66 67 1 66 70 1', '70 77 H 19.31 -8.89 H 15.64 -10.73 H 14.33 -12.98 C:19 25.39 -9.69 C:22 19.74 -4.30 C:31 21.36 -4.31 C:27 18.10 -11.18 C:23 13.83 -13.86 C:22 20.53 -6.88 C:17 16.86 -9.02 C:16 14.33 -9.02 O 7.15 -7.67 O 3.38 -12.52 O 12.96 -15.05 O 9.57 -7.67 O 27.81 -8.30 O 27.82 -5.52 O 5.75 -18.15 O 3.37 -16.73 O 25.41 -4.11 O 8.21 -16.77 O 5.90 -9.72 O 5.84 -12.55 O 22.95 -8.35 C:123 16.85 -7.63 C:63 3.38 -13.92 C:64 12.33 -13.81 C:27 11.91 -10.44 C:24 15.61 -8.31 C:39 13.11 -9.72 C:27 19.31 -10.44 C:19 15.61 -12.61 C:28 20.53 -9.72 C:31 16.85 -11.91 C:48 19.31 -6.19 O 24.19 -7.60 O 5.82 -13.95 O 10.72 -12.66 O 9.48 -10.50 O 8.24 -13.98 O 22.97 -5.51 C:172 8.36 -8.37 C:145 18.08 -8.31 C:71 25.40 -8.29 C:74 26.62 -7.61 C:73 26.62 -6.21 C:76 5.78 -16.75 C:71 4.59 -16.03 C:73 25.41 -5.51 C:73 7.00 -16.06 C:74 7.05 -10.45 C:78 7.06 -11.86 C:79 21.77 -7.63 C:77 4.59 -14.63 C:91 11.91 -12.01 C:105 24.19 -6.20 C:106 7.02 -14.66 C:105 9.48 -11.91 C:77 8.36 -9.77 C:81 8.26 -12.58 C:84 21.77 -6.19 C:37 20.53 -5.47 C:44 19.31 -7.63 C:42 18.08 -9.72 C:48 15.61 -9.72 C:56 14.33 -11.91 C:44 13.11 -12.61 C:39 20.53 -8.31 C:40 16.85 -10.44 C:37 14.33 -10.44 63 1 -1 65 2 -2 66 3 -2 44 4 -2 62 5 -1 62 6 -2 64 7 -2 67 8 -2 68 9 -1 69 10 -1 70 11 -1 12 42 2 13 26 1 14 27 1 15 42 1 45 16 -1 46 17 -2 47 18 -1 48 19 -1 49 20 -2 50 21 -2 51 22 -2 52 23 -1 53 24 -1 25 29 1 25 43 2 54 26 -1 67 27 -1 28 30 1 28 55 1 29 65 1 30 70 1 31 33 1 31 64 1 32 34 1 32 66 1 33 68 1 34 69 1 35 62 1 35 63 1 36 44 1 36 56 1 37 54 1 37 57 1 55 38 -1 58 38 -1 39 58 1 39 59 1 57 40 -1 60 40 -2 56 41 -1 61 41 -2 59 42 -1 43 63 1 43 64 1 44 45 1 45 46 1 46 49 1 47 48 1 47 50 1 48 54 1 49 56 1 50 57 1 51 52 1 51 59 1 52 60 1 53 61 1 53 68 1 55 67 1 58 60 1 61 62 1 63 68 1 64 69 1 65 69 1 65 70 1 66 67 1 66 70 1', 'C48H78O19', 958.526, 'C', 'ph_63_853_5', 2450, '', '', '1', 1, NULL, NULL),
(2497, '', '3beta,21alpha,22beta,24-tetrahydroxyolean-12-en-3-O-alpha-L-rhamnopyranosy l-(1-->2)-beta-D-galactopyranosyl-(1-->2)-beta-D-glucuronopyranosyl-21-O-al', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]23[CH2:19][C@:20]([CH3:30])([CH3:29])[C@H:21](O[C@H:401]1O[CH2:405][C@H:404](O)[C@H:403](O)[C@H:402]1O)[C@@H:22](O)[C@:17]2([CH3:28])[CH2:16][CH2:15][C@:14]4([CH3:27])[C:13]3=[CH:12][CH2:11][C@@:9]8([H])[C@@:8]4([CH3:26])[CH2:7][CH2:6][C@@:5]9([H])[C@@:4]([CH3:23])([CH2:24]O)[C@@H:3](O[C@@H:101]5O[C@H:105]([C:106](=O)O)[C@@H:104](O)[C@H:103](O)[C@H:102]5O[C@@H:201]6O[C@H:205]([CH2:206]O)[C@H:204](O)[C@H:203](O)[C@H:202]6O[C@@H:301]7O[C@@H:305]([CH3:306])[C@H:304](O)[C@@H:303](O)[C@H:302]7O)[CH2:2][CH2:1][C@:10]89[CH3:25]', '[H][C@@]23C[C@](C)(C)[C@H](O[C@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@]2(C)CC[C@]4(C)C3=CC[C@@]8([H])[C@@]4(C)CC[C@@]9([H])[C@@](C)(CO)[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]89C', '[H][C@@:44]23[CH2:48][C@:37]([CH3:23])([CH3:31])[C@H:86](O[C@H:107]1O[CH2:67][C@H:70](O)[C@H:75](O)[C@H:74]1O)[C@@H:79](O)[C@:39]2([CH3:22])[CH2:28][CH2:27][C@:42]4([CH3:27])[C:145]3=[CH:123][CH2:24][C@@:48]8([H])[C@@:40]4([CH3:17])[CH2:31][CH2:19][C@@:56]9([H])[C@@:44]([CH3:23])([CH2:64]O)[C@@H:91](O[C@@H:106]5O[C@H:77]([C:172](=O)O)[C@@H:73](O)[C@H:77](O)[C@H:79]5O[C@@H:102]6O[C@H:77]([CH2:62]O)[C@H:71](O)[C@H:77](O)[C@H:78]6O[C@@H:103]7O[C@@H:70]([CH3:19])[C@H:75](O)[C@@H:73](O)[C@H:73]7O)[CH2:27][CH2:39][C@:37]89[CH3:16]', '79 87 H 19.31 -6.81 H 15.64 -8.65 H 14.33 -10.90 C:306 5.79 -18.89 C:30 19.74 -2.22 C:29 21.36 -2.23 C:27 18.10 -9.10 C:23 13.83 -11.78 C:28 20.53 -4.80 C:26 16.86 -6.94 C:25 14.33 -6.94 O 7.15 -5.59 O 3.38 -10.44 O 12.96 -12.97 O 9.57 -5.59 O 27.81 -6.22 O 8.21 -20.29 O 27.82 -3.44 O 10.64 -18.89 O 3.37 -14.65 O 25.41 -2.03 O 10.64 -16.09 O 5.90 -7.64 O 5.75 -16.07 O 5.84 -10.47 O 22.95 -6.27 C:12 16.85 -5.55 C:206 3.38 -11.84 C:24 12.33 -11.73 C:2 11.91 -8.36 C:11 15.61 -6.23 C:1 13.11 -7.64 C:15 19.31 -8.36 C:6 15.61 -10.53 C:16 20.53 -7.64 C:7 16.85 -9.83 C:405 25.40 -6.21 C:19 19.31 -4.11 O 24.19 -5.52 O 7.00 -16.79 O 5.82 -11.87 O 10.72 -10.58 O 9.48 -8.42 O 8.21 -14.69 O 8.24 -11.90 O 22.97 -3.43 C:106 8.36 -6.29 C:13 18.08 -6.23 C:305 7.00 -18.19 C:404 26.62 -5.53 C:304 8.21 -18.89 C:403 26.62 -4.13 C:303 9.43 -18.19 C:204 4.59 -13.95 C:402 25.41 -3.43 C:302 9.43 -16.79 C:104 7.06 -8.37 C:203 5.78 -14.67 C:103 7.06 -9.78 C:22 21.77 -5.55 C:205 4.59 -12.55 C:3 11.91 -9.93 C:401 24.19 -4.12 C:301 8.21 -16.09 C:201 7.02 -12.58 C:101 9.48 -9.83 C:105 8.36 -7.69 C:202 7.00 -13.98 C:102 8.26 -10.50 C:21 21.77 -4.11 C:20 20.53 -3.39 C:18 19.31 -5.55 C:14 18.08 -7.64 C:9 15.61 -7.64 C:5 14.33 -9.83 C:4 13.11 -10.53 C:17 20.53 -6.23 C:8 16.85 -8.36 C:10 14.33 -8.36 72 1 -1 74 2 -2 75 3 -2 49 4 -2 71 5 -1 71 6 -2 73 7 -2 76 8 -2 77 9 -1 78 10 -1 79 11 -1 12 47 2 13 28 1 14 29 1 15 47 1 50 16 -1 51 17 -1 52 18 -1 53 19 -2 54 20 -1 55 21 -2 56 22 -2 57 23 -2 58 24 -1 59 25 -1 60 26 -1 27 31 1 27 48 2 61 28 -1 76 29 -1 30 32 1 30 62 1 31 74 1 32 79 1 33 35 1 33 73 1 34 36 1 34 75 1 35 77 1 36 78 1 37 39 1 37 50 1 38 71 1 38 72 1 39 63 1 40 49 1 40 64 1 41 61 1 41 65 1 62 42 -1 66 42 -1 43 66 1 43 67 1 64 44 -1 68 44 -2 65 45 -1 69 45 -2 63 46 -2 70 46 -2 67 47 -1 48 72 1 48 73 1 49 51 1 50 52 1 51 53 1 52 55 1 53 56 1 54 58 1 54 61 1 55 63 1 56 64 1 57 59 1 57 67 1 58 68 1 59 69 1 60 70 1 60 77 1 62 76 1 65 68 1 66 69 1 70 71 1 72 77 1 73 78 1 74 78 1 74 79 1 75 76 1 75 79 1', '79 87 H 19.31 -6.81 H 15.64 -8.65 H 14.33 -10.90 C 5.79 -18.89 C 19.74 -2.22 C 21.36 -2.23 C 18.10 -9.10 C 13.83 -11.78 C 20.53 -4.80 C 16.86 -6.94 C 14.33 -6.94 O 7.15 -5.59 O 3.38 -10.44 O 12.96 -12.97 O 9.57 -5.59 O 27.81 -6.22 O 8.21 -20.29 O 27.82 -3.44 O 10.64 -18.89 O 3.37 -14.65 O 25.41 -2.03 O 10.64 -16.09 O 5.90 -7.64 O 5.75 -16.07 O 5.84 -10.47 O 22.95 -6.27 C 16.85 -5.55 C 3.38 -11.84 C 12.33 -11.73 C 11.91 -8.36 C 15.61 -6.23 C 13.11 -7.64 C 19.31 -8.36 C 15.61 -10.53 C 20.53 -7.64 C 16.85 -9.83 C 25.40 -6.21 C 19.31 -4.11 O 24.19 -5.52 O 7.00 -16.79 O 5.82 -11.87 O 10.72 -10.58 O 9.48 -8.42 O 8.21 -14.69 O 8.24 -11.90 O 22.97 -3.43 C 8.36 -6.29 C 18.08 -6.23 C 7.00 -18.19 C 26.62 -5.53 C 8.21 -18.89 C 26.62 -4.13 C 9.43 -18.19 C 4.59 -13.95 C 25.41 -3.43 C 9.43 -16.79 C 7.06 -8.37 C 5.78 -14.67 C 7.06 -9.78 C 21.77 -5.55 C 4.59 -12.55 C 11.91 -9.93 C 24.19 -4.12 C 8.21 -16.09 C 7.02 -12.58 C 9.48 -9.83 C 8.36 -7.69 C 7.00 -13.98 C 8.26 -10.50 C 21.77 -4.11 C 20.53 -3.39 C 19.31 -5.55 C 18.08 -7.64 C 15.61 -7.64 C 14.33 -9.83 C 13.11 -10.53 C 20.53 -6.23 C 16.85 -8.36 C 14.33 -8.36 72 1 -1 74 2 -2 75 3 -2 49 4 -2 71 5 -1 71 6 -2 73 7 -2 76 8 -2 77 9 -1 78 10 -1 79 11 -1 12 47 2 13 28 1 14 29 1 15 47 1 50 16 -1 51 17 -1 52 18 -1 53 19 -2 54 20 -1 55 21 -2 56 22 -2 57 23 -2 58 24 -1 59 25 -1 60 26 -1 27 31 1 27 48 2 61 28 -1 76 29 -1 30 32 1 30 62 1 31 74 1 32 79 1 33 35 1 33 73 1 34 36 1 34 75 1 35 77 1 36 78 1 37 39 1 37 50 1 38 71 1 38 72 1 39 63 1 40 49 1 40 64 1 41 61 1 41 65 1 62 42 -1 66 42 -1 43 66 1 43 67 1 64 44 -1 68 44 -2 65 45 -1 69 45 -2 63 46 -2 70 46 -2 67 47 -1 48 72 1 48 73 1 49 51 1 50 52 1 51 53 1 52 55 1 53 56 1 54 58 1 54 61 1 55 63 1 56 64 1 57 59 1 57 67 1 58 68 1 59 69 1 60 70 1 60 77 1 62 76 1 65 68 1 66 69 1 70 71 1 72 77 1 73 78 1 74 78 1 74 79 1 75 76 1 75 79 1', '79 87 H 19.31 -6.81 H 15.64 -8.65 H 14.33 -10.90 C:19 5.79 -18.89 C:23 19.74 -2.22 C:31 21.36 -2.23 C:27 18.10 -9.10 C:23 13.83 -11.78 C:22 20.53 -4.80 C:17 16.86 -6.94 C:16 14.33 -6.94 O 7.15 -5.59 O 3.38 -10.44 O 12.96 -12.97 O 9.57 -5.59 O 27.81 -6.22 O 8.21 -20.29 O 27.82 -3.44 O 10.64 -18.89 O 3.37 -14.65 O 25.41 -2.03 O 10.64 -16.09 O 5.90 -7.64 O 5.75 -16.07 O 5.84 -10.47 O 22.95 -6.27 C:123 16.85 -5.55 C:62 3.38 -11.84 C:64 12.33 -11.73 C:27 11.91 -8.36 C:24 15.61 -6.23 C:39 13.11 -7.64 C:27 19.31 -8.36 C:19 15.61 -10.53 C:28 20.53 -7.64 C:31 16.85 -9.83 C:67 25.40 -6.21 C:48 19.31 -4.11 O 24.19 -5.52 O 7.00 -16.79 O 5.82 -11.87 O 10.72 -10.58 O 9.48 -8.42 O 8.21 -14.69 O 8.24 -11.90 O 22.97 -3.43 C:172 8.36 -6.29 C:145 18.08 -6.23 C:70 7.00 -18.19 C:70 26.62 -5.53 C:75 8.21 -18.89 C:75 26.62 -4.13 C:73 9.43 -18.19 C:71 4.59 -13.95 C:74 25.41 -3.43 C:73 9.43 -16.79 C:73 7.06 -8.37 C:77 5.78 -14.67 C:77 7.06 -9.78 C:79 21.77 -5.55 C:77 4.59 -12.55 C:91 11.91 -9.93 C:107 24.19 -4.12 C:103 8.21 -16.09 C:102 7.02 -12.58 C:106 9.48 -9.83 C:77 8.36 -7.69 C:78 7.00 -13.98 C:79 8.26 -10.50 C:86 21.77 -4.11 C:37 20.53 -3.39 C:44 19.31 -5.55 C:42 18.08 -7.64 C:48 15.61 -7.64 C:56 14.33 -9.83 C:44 13.11 -10.53 C:39 20.53 -6.23 C:40 16.85 -8.36 C:37 14.33 -8.36 72 1 -1 74 2 -2 75 3 -2 49 4 -2 71 5 -1 71 6 -2 73 7 -2 76 8 -2 77 9 -1 78 10 -1 79 11 -1 12 47 2 13 28 1 14 29 1 15 47 1 50 16 -1 51 17 -1 52 18 -1 53 19 -2 54 20 -1 55 21 -2 56 22 -2 57 23 -2 58 24 -1 59 25 -1 60 26 -1 27 31 1 27 48 2 61 28 -1 76 29 -1 30 32 1 30 62 1 31 74 1 32 79 1 33 35 1 33 73 1 34 36 1 34 75 1 35 77 1 36 78 1 37 39 1 37 50 1 38 71 1 38 72 1 39 63 1 40 49 1 40 64 1 41 61 1 41 65 1 62 42 -1 66 42 -1 43 66 1 43 67 1 64 44 -1 68 44 -2 65 45 -1 69 45 -2 63 46 -2 70 46 -2 67 47 -1 48 72 1 48 73 1 49 51 1 50 52 1 51 53 1 52 55 1 53 56 1 54 58 1 54 61 1 55 63 1 56 64 1 57 59 1 57 67 1 58 68 1 59 69 1 60 70 1 60 77 1 62 76 1 65 68 1 66 69 1 70 71 1 72 77 1 73 78 1 74 78 1 74 79 1 75 76 1 75 79 1', 'C53H86O23', 1090.58, 'C', 'ph_63_853_11', 2450, '', '', '1', 1, NULL, NULL),
(2498, '', '3 beta,21 beta,22 beta,24-tetrahydroxyolean-12-en-3-O-alpha-L-rhamnopyranosyl-(1-->3)-[alpha -L-rhamnopyranosyl-(1-->2)]-beta-D-galactopyranosyl-(1-->', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([CH3:29])[C@@H:21](O)[C@@H:22](O)[C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]3([CH3:27])[C:13]2=[CH:12][CH2:11][C@@:9]9([H])[C@@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]8([H])[C@@:4]([CH3:23])([CH2:24]O)[C@@H:3](O[C@@H:101]4O[C@H:105]([C:106](=O)O)[C@@H:104](O)[C@H:103](O)[C@H:102]4O[C@@H:201]6O[C@H:205]([CH2:206]O)[C@H:204](O)[C@H:203](O[C@@H:401]5O[C@@H:405]([CH3:406])[C@H:404](O)[C@@H:403](O)[C@H:402]5O)[C@H:202]6O[C@@H:301]7O[C@@H:305]([CH3:306])[C@H:304](O)[C@@H:303](O)[C@H:302]7O)[CH2:2][CH2:1][C@@:10]89[CH3:25]', '[H][C@@]12C[C@](C)(C)[C@@H](O)[C@@H](O)[C@]1(C)CC[C@]3(C)C2=CC[C@@]9([H])[C@@]3(C)CC[C@@]8([H])[C@@](C)(CO)[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]6O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@@]89C', '[H][C@@:43]12[CH2:47][C@:36]([CH3:22])([CH3:31])[C@@H:75](O)[C@@H:79](O)[C@:39]1([CH3:22])[CH2:27][CH2:27][C@:42]3([CH3:27])[C:144]2=[CH:123][CH2:24][C@@:48]9([H])[C@@:40]3([CH3:17])[CH2:33][CH2:18][C@@:56]8([H])[C@@:44]([CH3:23])([CH2:63]O)[C@@H:92](O[C@@H:106]4O[C@H:77]([C:173](=O)O)[C@@H:74](O)[C@H:79](O)[C@H:78]4O[C@@H:102]6O[C@H:77]([CH2:62]O)[C@H:78](O)[C@H:79](O[C@@H:102]5O[C@@H:69]([CH3:19])[C@H:74](O)[C@@H:73](O)[C@H:72]5O)[C@H:78]6O[C@@H:103]7O[C@@H:69]([CH3:19])[C@H:74](O)[C@@H:73](O)[C@H:72]7O)[CH2:27][CH2:39][C@@:37]89[CH3:16]', '80 88 H 26.15 -5.44 H 22.47 -7.28 H 21.17 -9.51 C:306 13.01 -17.74 C:406 8.07 -15.17 C:29 28.19 -0.85 C:30 26.58 -0.84 C:27 24.93 -7.72 C:28 27.38 -3.41 C:23 20.66 -10.39 C:26 23.68 -5.57 C:25 21.17 -5.57 O 13.75 -4.42 O 10.25 -9.43 O 19.79 -11.59 O 16.17 -4.33 O 15.46 -19.06 O 17.85 -17.57 O 17.76 -14.79 O 12.61 -6.56 O 12.70 -9.35 O 10.41 -13.64 O 8.16 -17.94 O 12.36 -18.37 O 29.82 -2.03 O 29.80 -4.89 O 10.64 -19.24 C:12 23.67 -4.17 C:206 10.31 -10.83 C:24 19.17 -10.34 C:2 18.75 -6.99 C:11 22.44 -4.86 C:1 19.94 -6.27 C:15 26.15 -6.99 C:6 22.44 -9.14 C:16 27.38 -6.27 C:7 23.67 -8.45 C:19 26.15 -2.72 O 14.17 -15.59 O 10.47 -15.06 O 12.75 -10.75 O 17.56 -9.18 O 16.27 -7.12 O 15.31 -13.47 O 12.91 -14.96 O 15.17 -10.66 C:106 14.97 -5.08 C:13 24.91 -4.86 C:305 14.19 -17.01 C:405 9.28 -15.80 C:304 15.41 -17.66 C:303 16.61 -16.93 C:302 16.56 -15.52 C:104 13.85 -7.21 C:103 13.84 -8.62 C:204 11.56 -12.90 C:404 9.28 -17.20 C:402 11.72 -17.10 C:21 28.60 -2.72 C:22 28.60 -4.17 C:205 11.56 -11.49 C:301 15.31 -14.87 C:401 11.73 -15.70 C:101 16.27 -8.53 C:201 13.99 -11.41 C:3 18.75 -8.45 C:105 15.02 -6.48 C:102 15.12 -9.26 C:203 12.85 -13.56 C:202 13.99 -12.81 C:403 10.59 -17.84 C:20 27.38 -2.00 C:18 26.15 -4.17 C:14 24.91 -6.27 C:9 22.44 -6.27 C:5 21.17 -8.45 C:17 27.38 -4.86 C:4 19.94 -9.14 C:8 23.67 -6.99 C:10 21.17 -6.99 73 1 -1 75 2 -2 76 3 -2 49 4 -2 50 5 -2 72 6 -2 72 7 -1 74 8 -2 77 9 -1 78 10 -2 79 11 -1 80 12 -1 13 47 2 14 29 1 15 30 1 16 47 1 51 17 -1 52 18 -2 53 19 -2 54 20 -2 55 21 -1 56 22 -1 57 23 -1 58 24 -2 59 25 -1 60 26 -1 71 27 -2 28 32 1 28 48 2 61 29 -1 78 30 -1 31 33 1 31 66 1 32 75 1 33 80 1 34 36 1 34 74 1 35 37 1 35 76 1 36 77 1 37 79 1 38 72 1 38 73 1 39 49 1 39 62 1 40 50 1 40 63 1 41 61 1 41 65 1 64 42 -1 66 42 -1 43 64 1 43 67 1 62 44 -1 70 44 -2 63 45 -1 69 45 -1 65 46 -1 68 46 -2 67 47 -1 48 73 1 48 74 1 49 51 1 50 57 1 51 52 1 52 53 1 53 62 1 54 55 1 54 67 1 55 68 1 56 61 1 56 69 1 57 71 1 58 63 1 58 71 1 59 60 1 59 72 1 60 77 1 64 68 1 65 70 1 66 78 1 69 70 1 73 77 1 74 79 1 75 79 1 75 80 1 76 78 1 76 80 1', '80 88 H 26.15 -5.44 H 22.47 -7.28 H 21.17 -9.51 C 13.01 -17.74 C 8.07 -15.17 C 28.19 -0.85 C 26.58 -0.84 C 24.93 -7.72 C 27.38 -3.41 C 20.66 -10.39 C 23.68 -5.57 C 21.17 -5.57 O 13.75 -4.42 O 10.25 -9.43 O 19.79 -11.59 O 16.17 -4.33 O 15.46 -19.06 O 17.85 -17.57 O 17.76 -14.79 O 12.61 -6.56 O 12.70 -9.35 O 10.41 -13.64 O 8.16 -17.94 O 12.36 -18.37 O 29.82 -2.03 O 29.80 -4.89 O 10.64 -19.24 C 23.67 -4.17 C 10.31 -10.83 C 19.17 -10.34 C 18.75 -6.99 C 22.44 -4.86 C 19.94 -6.27 C 26.15 -6.99 C 22.44 -9.14 C 27.38 -6.27 C 23.67 -8.45 C 26.15 -2.72 O 14.17 -15.59 O 10.47 -15.06 O 12.75 -10.75 O 17.56 -9.18 O 16.27 -7.12 O 15.31 -13.47 O 12.91 -14.96 O 15.17 -10.66 C 14.97 -5.08 C 24.91 -4.86 C 14.19 -17.01 C 9.28 -15.80 C 15.41 -17.66 C 16.61 -16.93 C 16.56 -15.52 C 13.85 -7.21 C 13.84 -8.62 C 11.56 -12.90 C 9.28 -17.20 C 11.72 -17.10 C 28.60 -2.72 C 28.60 -4.17 C 11.56 -11.49 C 15.31 -14.87 C 11.73 -15.70 C 16.27 -8.53 C 13.99 -11.41 C 18.75 -8.45 C 15.02 -6.48 C 15.12 -9.26 C 12.85 -13.56 C 13.99 -12.81 C 10.59 -17.84 C 27.38 -2.00 C 26.15 -4.17 C 24.91 -6.27 C 22.44 -6.27 C 21.17 -8.45 C 27.38 -4.86 C 19.94 -9.14 C 23.67 -6.99 C 21.17 -6.99 73 1 -1 75 2 -2 76 3 -2 49 4 -2 50 5 -2 72 6 -2 72 7 -1 74 8 -2 77 9 -1 78 10 -2 79 11 -1 80 12 -1 13 47 2 14 29 1 15 30 1 16 47 1 51 17 -1 52 18 -2 53 19 -2 54 20 -2 55 21 -1 56 22 -1 57 23 -1 58 24 -2 59 25 -1 60 26 -1 71 27 -2 28 32 1 28 48 2 61 29 -1 78 30 -1 31 33 1 31 66 1 32 75 1 33 80 1 34 36 1 34 74 1 35 37 1 35 76 1 36 77 1 37 79 1 38 72 1 38 73 1 39 49 1 39 62 1 40 50 1 40 63 1 41 61 1 41 65 1 64 42 -1 66 42 -1 43 64 1 43 67 1 62 44 -1 70 44 -2 63 45 -1 69 45 -1 65 46 -1 68 46 -2 67 47 -1 48 73 1 48 74 1 49 51 1 50 57 1 51 52 1 52 53 1 53 62 1 54 55 1 54 67 1 55 68 1 56 61 1 56 69 1 57 71 1 58 63 1 58 71 1 59 60 1 59 72 1 60 77 1 64 68 1 65 70 1 66 78 1 69 70 1 73 77 1 74 79 1 75 79 1 75 80 1 76 78 1 76 80 1', '80 88 H 26.15 -5.44 H 22.47 -7.28 H 21.17 -9.51 C:19 13.01 -17.74 C:19 8.07 -15.17 C:31 28.19 -0.85 C:22 26.58 -0.84 C:27 24.93 -7.72 C:22 27.38 -3.41 C:23 20.66 -10.39 C:17 23.68 -5.57 C:16 21.17 -5.57 O 13.75 -4.42 O 10.25 -9.43 O 19.79 -11.59 O 16.17 -4.33 O 15.46 -19.06 O 17.85 -17.57 O 17.76 -14.79 O 12.61 -6.56 O 12.70 -9.35 O 10.41 -13.64 O 8.16 -17.94 O 12.36 -18.37 O 29.82 -2.03 O 29.80 -4.89 O 10.64 -19.24 C:123 23.67 -4.17 C:62 10.31 -10.83 C:63 19.17 -10.34 C:27 18.75 -6.99 C:24 22.44 -4.86 C:39 19.94 -6.27 C:27 26.15 -6.99 C:18 22.44 -9.14 C:27 27.38 -6.27 C:33 23.67 -8.45 C:47 26.15 -2.72 O 14.17 -15.59 O 10.47 -15.06 O 12.75 -10.75 O 17.56 -9.18 O 16.27 -7.12 O 15.31 -13.47 O 12.91 -14.96 O 15.17 -10.66 C:173 14.97 -5.08 C:144 24.91 -4.86 C:69 14.19 -17.01 C:69 9.28 -15.80 C:74 15.41 -17.66 C:73 16.61 -16.93 C:72 16.56 -15.52 C:74 13.85 -7.21 C:79 13.84 -8.62 C:78 11.56 -12.90 C:74 9.28 -17.20 C:72 11.72 -17.10 C:75 28.60 -2.72 C:79 28.60 -4.17 C:77 11.56 -11.49 C:103 15.31 -14.87 C:102 11.73 -15.70 C:106 16.27 -8.53 C:102 13.99 -11.41 C:92 18.75 -8.45 C:77 15.02 -6.48 C:78 15.12 -9.26 C:79 12.85 -13.56 C:78 13.99 -12.81 C:73 10.59 -17.84 C:36 27.38 -2.00 C:43 26.15 -4.17 C:42 24.91 -6.27 C:48 22.44 -6.27 C:56 21.17 -8.45 C:39 27.38 -4.86 C:44 19.94 -9.14 C:40 23.67 -6.99 C:37 21.17 -6.99 73 1 -1 75 2 -2 76 3 -2 49 4 -2 50 5 -2 72 6 -2 72 7 -1 74 8 -2 77 9 -1 78 10 -2 79 11 -1 80 12 -1 13 47 2 14 29 1 15 30 1 16 47 1 51 17 -1 52 18 -2 53 19 -2 54 20 -2 55 21 -1 56 22 -1 57 23 -1 58 24 -2 59 25 -1 60 26 -1 71 27 -2 28 32 1 28 48 2 61 29 -1 78 30 -1 31 33 1 31 66 1 32 75 1 33 80 1 34 36 1 34 74 1 35 37 1 35 76 1 36 77 1 37 79 1 38 72 1 38 73 1 39 49 1 39 62 1 40 50 1 40 63 1 41 61 1 41 65 1 64 42 -1 66 42 -1 43 64 1 43 67 1 62 44 -1 70 44 -2 63 45 -1 69 45 -1 65 46 -1 68 46 -2 67 47 -1 48 73 1 48 74 1 49 51 1 50 57 1 51 52 1 52 53 1 53 62 1 54 55 1 54 67 1 55 68 1 56 61 1 56 69 1 57 71 1 58 63 1 58 71 1 59 60 1 59 72 1 60 77 1 64 68 1 65 70 1 66 78 1 69 70 1 73 77 1 74 79 1 75 79 1 75 80 1 76 78 1 76 80 1', 'C54H88O23', 1104.59, 'P', 'ph_60_323_3', 2452, '', '', '1', 1, NULL, NULL),
(2499, '', '3 beta,21 beta,22 beta,24-tetrahydroxyolean-12-en-3-O-alpha-L-rhamnopyranosyl-(1-->3)-[alpha -L-rhamnopyranosyl-(1-->2)]-beta-D-galactopyranosyl-(1-->', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]23[CH2:19][C@@:20]([CH3:29])([CH3:30])[C@@H:21](O[C@@H:501]1O[C@@H:505]([CH3:506])[C@H:504](O)[C@@H:503](O)[C@H:502]1O)[C@@H:22](O)[C@:17]2([CH3:28])[CH2:16][CH2:15][C@:14]4([CH3:27])[C:13]3=[CH:12][CH2:11][C@@:9]9([H])[C@@:8]4([CH3:26])[CH2:7][CH2:6][C@@:5]%10([H])[C@@:4]([CH3:23])([CH2:24]O)[C@@H:3](O[C@@H:101]5O[C@H:105]([C:106](=O)O)[C@@H:104](O)[C@H:103](O)[C@H:102]5O[C@@H:201]7O[C@H:205]([CH2:206]O)[C@H:204](O)[C@H:203](O[C@@H:401]6O[C@@H:405]([CH3:406])[C@H:404](O)[C@@H:403](O)[C@H:402]6O)[C@H:202]7O[C@@H:301]8O[C@@H:305]([CH3:306])[C@H:304](O)[C@@H:303](O)[C@H:302]8O)[CH2:2][CH2:1][C@:10]9%10[CH3:25]', '[H][C@@]23C[C@@](C)(C)[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@H](O)[C@]2(C)CC[C@]4(C)C3=CC[C@@]9([H])[C@@]4(C)CC[C@@]%10([H])[C@@](C)(CO)[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H]7O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)CC[C@]9%10C', '[H][C@@:44]23[CH2:47][C@@:37]([CH3:31])([CH3:22])[C@@H:84](O[C@@H:105]1O[C@@H:70]([CH3:19])[C@H:75](O)[C@@H:73](O)[C@H:73]1O)[C@@H:79](O)[C@:39]2([CH3:22])[CH2:27][CH2:26][C@:42]4([CH3:27])[C:144]3=[CH:123][CH2:24][C@@:48]9([H])[C@@:40]4([CH3:17])[CH2:33][CH2:18][C@@:56]%10([H])[C@@:44]([CH3:23])([CH2:64]O)[C@@H:91](O[C@@H:106]5O[C@H:77]([C:173](=O)O)[C@@H:74](O)[C@H:79](O)[C@H:78]5O[C@@H:102]7O[C@H:77]([CH2:62]O)[C@H:78](O)[C@H:79](O[C@@H:102]6O[C@@H:70]([CH3:19])[C@H:74](O)[C@@H:73](O)[C@H:73]6O)[C@H:78]7O[C@@H:103]8O[C@@H:70]([CH3:19])[C@H:75](O)[C@@H:73](O)[C@H:73]8O)[CH2:26][CH2:39][C@:37]9%10[CH3:16]', '90 99 H 23.70 -5.49 H 20.01 -7.33 H 18.71 -9.56 C:306 10.54 -17.80 C:506 29.76 -6.30 C:406 5.60 -15.22 C:30 24.13 -0.90 C:29 25.74 -0.91 C:27 22.48 -7.77 C:23 18.20 -10.44 C:28 24.93 -3.47 C:26 21.23 -5.62 C:25 18.71 -5.62 O 11.28 -4.48 O 7.78 -9.48 O 17.33 -11.64 O 13.70 -4.39 O 12.99 -19.12 O 32.20 -4.92 O 5.69 -18.00 O 15.38 -17.63 O 32.22 -2.13 O 15.29 -14.84 O 29.81 -0.71 O 10.14 -6.61 O 10.23 -9.40 O 7.94 -13.69 O 8.17 -19.30 O 27.35 -4.94 O 9.89 -18.43 C:12 21.22 -4.23 C:206 7.84 -10.88 C:24 16.71 -10.39 C:2 16.29 -7.04 C:11 19.98 -4.91 C:1 17.48 -6.32 C:15 23.70 -7.04 C:6 19.98 -9.19 C:16 24.93 -6.32 C:7 21.22 -8.50 C:19 23.70 -2.78 O 11.70 -15.64 O 28.56 -4.20 O 8.00 -15.11 O 10.28 -10.80 O 15.09 -9.23 O 13.80 -7.17 O 12.70 -10.71 O 12.84 -13.52 O 27.37 -2.09 O 10.44 -15.01 C:106 12.50 -5.13 C:13 22.46 -4.91 C:305 11.72 -17.07 C:505 29.77 -4.90 C:405 6.81 -15.85 C:304 12.94 -17.72 C:504 30.99 -4.22 C:404 6.81 -17.26 C:303 14.14 -16.99 C:503 31.00 -2.82 C:302 14.09 -15.57 C:502 29.80 -2.11 C:104 11.38 -7.26 C:103 11.37 -8.67 C:204 9.09 -12.95 C:403 8.12 -17.90 C:22 26.15 -4.23 C:205 9.09 -11.54 C:301 12.84 -14.92 C:501 28.58 -2.80 C:101 13.80 -8.58 C:201 11.52 -11.46 C:3 16.29 -8.50 C:105 12.55 -6.53 C:401 9.26 -15.75 C:102 12.65 -9.31 C:203 10.38 -13.61 C:202 11.52 -12.86 C:21 26.15 -2.78 C:402 9.24 -17.16 C:20 24.93 -2.06 C:18 23.70 -4.23 C:14 22.46 -6.32 C:9 19.98 -6.32 C:5 18.71 -8.50 C:4 17.48 -9.19 C:17 24.93 -4.91 C:8 21.22 -7.04 C:10 18.71 -7.04 83 1 -1 85 2 -2 86 3 -2 54 4 -2 55 5 -2 56 6 -2 82 7 -1 82 8 -2 84 9 -2 87 10 -2 88 11 -1 89 12 -1 90 13 -1 14 52 2 15 32 1 16 33 1 17 52 1 57 18 -1 58 19 -1 59 20 -1 60 21 -2 61 22 -2 62 23 -2 63 24 -2 64 25 -2 65 26 -1 66 27 -1 67 28 -2 68 29 -1 81 30 -2 31 35 1 31 53 2 69 32 -1 87 33 -1 34 36 1 34 74 1 35 85 1 36 90 1 37 39 1 37 84 1 38 40 1 38 86 1 39 88 1 40 89 1 41 82 1 41 83 1 42 54 1 42 70 1 43 55 1 43 71 1 44 56 1 44 76 1 45 69 1 45 73 1 72 46 -1 74 46 -1 47 72 1 47 75 1 73 48 -1 77 48 -2 70 49 -1 79 49 -2 71 50 -1 80 50 -1 76 51 -1 78 51 -1 75 52 -1 53 83 1 53 84 1 54 57 1 55 58 1 56 59 1 57 60 1 58 61 1 59 67 1 60 62 1 61 63 1 62 70 1 63 71 1 64 65 1 64 75 1 65 77 1 66 69 1 66 78 1 67 81 1 68 80 1 68 88 1 72 77 1 73 79 1 74 87 1 76 81 1 78 79 1 80 82 1 83 88 1 84 89 1 85 89 1 85 90 1 86 87 1 86 90 1', '90 99 H 23.70 -5.49 H 20.01 -7.33 H 18.71 -9.56 C 10.54 -17.80 C 29.76 -6.30 C 5.60 -15.22 C 24.13 -0.90 C 25.74 -0.91 C 22.48 -7.77 C 18.20 -10.44 C 24.93 -3.47 C 21.23 -5.62 C 18.71 -5.62 O 11.28 -4.48 O 7.78 -9.48 O 17.33 -11.64 O 13.70 -4.39 O 12.99 -19.12 O 32.20 -4.92 O 5.69 -18.00 O 15.38 -17.63 O 32.22 -2.13 O 15.29 -14.84 O 29.81 -0.71 O 10.14 -6.61 O 10.23 -9.40 O 7.94 -13.69 O 8.17 -19.30 O 27.35 -4.94 O 9.89 -18.43 C 21.22 -4.23 C 7.84 -10.88 C 16.71 -10.39 C 16.29 -7.04 C 19.98 -4.91 C 17.48 -6.32 C 23.70 -7.04 C 19.98 -9.19 C 24.93 -6.32 C 21.22 -8.50 C 23.70 -2.78 O 11.70 -15.64 O 28.56 -4.20 O 8.00 -15.11 O 10.28 -10.80 O 15.09 -9.23 O 13.80 -7.17 O 12.70 -10.71 O 12.84 -13.52 O 27.37 -2.09 O 10.44 -15.01 C 12.50 -5.13 C 22.46 -4.91 C 11.72 -17.07 C 29.77 -4.90 C 6.81 -15.85 C 12.94 -17.72 C 30.99 -4.22 C 6.81 -17.26 C 14.14 -16.99 C 31.00 -2.82 C 14.09 -15.57 C 29.80 -2.11 C 11.38 -7.26 C 11.37 -8.67 C 9.09 -12.95 C 8.12 -17.90 C 26.15 -4.23 C 9.09 -11.54 C 12.84 -14.92 C 28.58 -2.80 C 13.80 -8.58 C 11.52 -11.46 C 16.29 -8.50 C 12.55 -6.53 C 9.26 -15.75 C 12.65 -9.31 C 10.38 -13.61 C 11.52 -12.86 C 26.15 -2.78 C 9.24 -17.16 C 24.93 -2.06 C 23.70 -4.23 C 22.46 -6.32 C 19.98 -6.32 C 18.71 -8.50 C 17.48 -9.19 C 24.93 -4.91 C 21.22 -7.04 C 18.71 -7.04 83 1 -1 85 2 -2 86 3 -2 54 4 -2 55 5 -2 56 6 -2 82 7 -1 82 8 -2 84 9 -2 87 10 -2 88 11 -1 89 12 -1 90 13 -1 14 52 2 15 32 1 16 33 1 17 52 1 57 18 -1 58 19 -1 59 20 -1 60 21 -2 61 22 -2 62 23 -2 63 24 -2 64 25 -2 65 26 -1 66 27 -1 67 28 -2 68 29 -1 81 30 -2 31 35 1 31 53 2 69 32 -1 87 33 -1 34 36 1 34 74 1 35 85 1 36 90 1 37 39 1 37 84 1 38 40 1 38 86 1 39 88 1 40 89 1 41 82 1 41 83 1 42 54 1 42 70 1 43 55 1 43 71 1 44 56 1 44 76 1 45 69 1 45 73 1 72 46 -1 74 46 -1 47 72 1 47 75 1 73 48 -1 77 48 -2 70 49 -1 79 49 -2 71 50 -1 80 50 -1 76 51 -1 78 51 -1 75 52 -1 53 83 1 53 84 1 54 57 1 55 58 1 56 59 1 57 60 1 58 61 1 59 67 1 60 62 1 61 63 1 62 70 1 63 71 1 64 65 1 64 75 1 65 77 1 66 69 1 66 78 1 67 81 1 68 80 1 68 88 1 72 77 1 73 79 1 74 87 1 76 81 1 78 79 1 80 82 1 83 88 1 84 89 1 85 89 1 85 90 1 86 87 1 86 90 1', '90 99 H 23.70 -5.49 H 20.01 -7.33 H 18.71 -9.56 C:19 10.54 -17.80 C:19 29.76 -6.30 C:19 5.60 -15.22 C:22 24.13 -0.90 C:31 25.74 -0.91 C:27 22.48 -7.77 C:23 18.20 -10.44 C:22 24.93 -3.47 C:17 21.23 -5.62 C:16 18.71 -5.62 O 11.28 -4.48 O 7.78 -9.48 O 17.33 -11.64 O 13.70 -4.39 O 12.99 -19.12 O 32.20 -4.92 O 5.69 -18.00 O 15.38 -17.63 O 32.22 -2.13 O 15.29 -14.84 O 29.81 -0.71 O 10.14 -6.61 O 10.23 -9.40 O 7.94 -13.69 O 8.17 -19.30 O 27.35 -4.94 O 9.89 -18.43 C:123 21.22 -4.23 C:62 7.84 -10.88 C:64 16.71 -10.39 C:26 16.29 -7.04 C:24 19.98 -4.91 C:39 17.48 -6.32 C:26 23.70 -7.04 C:18 19.98 -9.19 C:27 24.93 -6.32 C:33 21.22 -8.50 C:47 23.70 -2.78 O 11.70 -15.64 O 28.56 -4.20 O 8.00 -15.11 O 10.28 -10.80 O 15.09 -9.23 O 13.80 -7.17 O 12.70 -10.71 O 12.84 -13.52 O 27.37 -2.09 O 10.44 -15.01 C:173 12.50 -5.13 C:144 22.46 -4.91 C:70 11.72 -17.07 C:70 29.77 -4.90 C:70 6.81 -15.85 C:75 12.94 -17.72 C:75 30.99 -4.22 C:74 6.81 -17.26 C:73 14.14 -16.99 C:73 31.00 -2.82 C:73 14.09 -15.57 C:73 29.80 -2.11 C:74 11.38 -7.26 C:79 11.37 -8.67 C:78 9.09 -12.95 C:73 8.12 -17.90 C:79 26.15 -4.23 C:77 9.09 -11.54 C:103 12.84 -14.92 C:105 28.58 -2.80 C:106 13.80 -8.58 C:102 11.52 -11.46 C:91 16.29 -8.50 C:77 12.55 -6.53 C:102 9.26 -15.75 C:78 12.65 -9.31 C:79 10.38 -13.61 C:78 11.52 -12.86 C:84 26.15 -2.78 C:73 9.24 -17.16 C:37 24.93 -2.06 C:44 23.70 -4.23 C:42 22.46 -6.32 C:48 19.98 -6.32 C:56 18.71 -8.50 C:44 17.48 -9.19 C:39 24.93 -4.91 C:40 21.22 -7.04 C:37 18.71 -7.04 83 1 -1 85 2 -2 86 3 -2 54 4 -2 55 5 -2 56 6 -2 82 7 -1 82 8 -2 84 9 -2 87 10 -2 88 11 -1 89 12 -1 90 13 -1 14 52 2 15 32 1 16 33 1 17 52 1 57 18 -1 58 19 -1 59 20 -1 60 21 -2 61 22 -2 62 23 -2 63 24 -2 64 25 -2 65 26 -1 66 27 -1 67 28 -2 68 29 -1 81 30 -2 31 35 1 31 53 2 69 32 -1 87 33 -1 34 36 1 34 74 1 35 85 1 36 90 1 37 39 1 37 84 1 38 40 1 38 86 1 39 88 1 40 89 1 41 82 1 41 83 1 42 54 1 42 70 1 43 55 1 43 71 1 44 56 1 44 76 1 45 69 1 45 73 1 72 46 -1 74 46 -1 47 72 1 47 75 1 73 48 -1 77 48 -2 70 49 -1 79 49 -2 71 50 -1 80 50 -1 76 51 -1 78 51 -1 75 52 -1 53 83 1 53 84 1 54 57 1 55 58 1 56 59 1 57 60 1 58 61 1 59 67 1 60 62 1 61 63 1 62 70 1 63 71 1 64 65 1 64 75 1 65 77 1 66 69 1 66 78 1 67 81 1 68 80 1 68 88 1 72 77 1 73 79 1 74 87 1 76 81 1 78 79 1 80 82 1 83 88 1 84 89 1 85 89 1 85 90 1 86 87 1 86 90 1', 'C60H98O27', 1250.65, 'P', 'ph_60_323_4', 2452, '', '', '1', 1, NULL, NULL),
(2500, 'Randiasaponin I', '3-O-alpha-L-arabinopyranosyl-3 beta,19 alpha,23-trihydroxyursa-12,20(30)-dien-28-oic acid 28-beta-D-glucopyranosyl ester', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@:9]46[CH2:11][CH:12]=[C:13]3[C@:18]1([H])[C@:19]([CH3:29])(O)[C:20](=[CH2:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O[C@@H:201]2O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]2O)[CH2:16][CH2:15][C@@:14]3([CH3:27])[C@:8]4([CH3:26])[CH2:7][CH2:6][C@@:5]7([H])[C@:4]([CH3:24])([CH2:23]O)[C@@H:3](O[C@@H:101]5O[CH2:105][C@H:104](O)[C@H:103](O)[C@H:102]5O)[CH2:2][CH2:1][C@:10]67[CH3:25]', '[H][C@]46CC=C3[C@]1([H])[C@](C)(O)C(=C)CC[C@]1(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]3(C)[C@]4(C)CC[C@@]7([H])[C@](C)(CO)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@]67C', '[H][C@:49]46[CH2:25][CH:130]=[C:139]3[C@:56]1([H])[C@:74]([CH3:28])(O)[C:156](=[CH2:106])[CH2:29][CH2:39][C@:49]1([C:178](=O)O[C@@H:96]2O[C@H:78]([CH2:62]O)[C@@H:71](O)[C@H:79](O)[C@H:74]2O)[CH2:27][CH2:30][C@@:43]3([CH3:24])[C@:41]4([CH3:18])[CH2:34][CH2:19][C@@:48]7([H])[C@:44]([CH3:13])([CH2:65]O)[C@@H:83](O[C@@H:106]5O[CH2:67][C@H:70](O)[C@H:75](O)[C@H:73]5O)[CH2:26][CH2:40][C@:38]67[CH3:17]', '58 64 H 17.71 -11.27 H 16.49 -13.49 H 21.40 -9.33 C:30 22.63 -4.54 C:29 20.16 -5.96 C:27 20.16 -11.65 C:24 14.33 -14.28 C:25 16.49 -9.54 C:26 18.95 -9.54 O 23.86 -10.92 O 15.50 -15.53 O 26.26 -13.72 O 7.98 -10.22 O 7.96 -13.02 O 10.37 -14.44 O 29.90 -8.83 O 29.89 -11.63 O 27.48 -7.42 O 21.40 -5.29 C:12 18.95 -8.10 C:23 16.08 -14.26 C:21 23.88 -6.69 C:11 17.71 -8.82 C:2 14.03 -10.96 C:22 23.88 -8.10 C:6 17.71 -13.09 C:15 21.40 -10.96 C:1 15.25 -10.25 C:7 18.95 -12.37 C:16 22.64 -10.25 C:105 10.41 -10.24 C:206 27.47 -13.02 O 11.61 -10.95 O 25.06 -8.82 O 12.81 -13.06 O 26.26 -10.92 C:20 22.64 -5.96 C:28 23.85 -9.52 C:13 20.16 -8.82 C:104 9.19 -10.93 C:103 9.18 -12.33 C:102 10.38 -13.04 C:3 14.03 -12.37 C:101 11.60 -12.35 C:203 28.68 -9.53 C:204 28.68 -10.93 C:202 27.48 -8.82 C:205 27.48 -11.62 C:201 26.27 -9.52 C:9 17.71 -10.25 C:5 16.49 -12.37 C:19 21.40 -6.69 C:14 20.16 -10.25 C:18 21.40 -8.10 C:4 15.25 -13.09 C:10 16.49 -10.96 C:8 18.95 -10.96 C:17 22.64 -8.82 50 1 -2 51 2 -2 54 3 -1 4 37 2 52 5 -1 53 6 -2 55 7 -1 56 8 -1 57 9 -1 10 38 2 11 21 1 12 32 1 40 13 -1 41 14 -1 42 15 -2 45 16 -1 46 17 -2 47 18 -2 52 19 -2 20 23 1 20 39 2 55 21 -2 22 25 1 22 37 1 23 50 1 24 28 1 24 43 1 25 58 1 26 29 1 26 51 1 27 30 1 27 53 1 28 56 1 29 57 1 30 58 1 31 33 1 31 40 1 48 32 -1 33 44 1 34 38 1 49 34 -1 43 35 -1 44 35 -1 36 48 1 36 49 1 37 52 1 58 38 -1 39 53 1 39 54 1 40 41 1 41 42 1 42 44 1 43 55 1 45 46 1 45 47 1 46 48 1 47 49 1 50 56 1 50 57 1 51 55 1 51 56 1 52 54 1 53 57 1 54 58 1', '58 64 H 17.71 -11.27 H 16.49 -13.49 H 21.40 -9.33 C 22.63 -4.54 C 20.16 -5.96 C 20.16 -11.65 C 14.33 -14.28 C 16.49 -9.54 C 18.95 -9.54 O 23.86 -10.92 O 15.50 -15.53 O 26.26 -13.72 O 7.98 -10.22 O 7.96 -13.02 O 10.37 -14.44 O 29.90 -8.83 O 29.89 -11.63 O 27.48 -7.42 O 21.40 -5.29 C 18.95 -8.10 C 16.08 -14.26 C 23.88 -6.69 C 17.71 -8.82 C 14.03 -10.96 C 23.88 -8.10 C 17.71 -13.09 C 21.40 -10.96 C 15.25 -10.25 C 18.95 -12.37 C 22.64 -10.25 C 10.41 -10.24 C 27.47 -13.02 O 11.61 -10.95 O 25.06 -8.82 O 12.81 -13.06 O 26.26 -10.92 C 22.64 -5.96 C 23.85 -9.52 C 20.16 -8.82 C 9.19 -10.93 C 9.18 -12.33 C 10.38 -13.04 C 14.03 -12.37 C 11.60 -12.35 C 28.68 -9.53 C 28.68 -10.93 C 27.48 -8.82 C 27.48 -11.62 C 26.27 -9.52 C 17.71 -10.25 C 16.49 -12.37 C 21.40 -6.69 C 20.16 -10.25 C 21.40 -8.10 C 15.25 -13.09 C 16.49 -10.96 C 18.95 -10.96 C 22.64 -8.82 50 1 -2 51 2 -2 54 3 -1 4 37 2 52 5 -1 53 6 -2 55 7 -1 56 8 -1 57 9 -1 10 38 2 11 21 1 12 32 1 40 13 -1 41 14 -1 42 15 -2 45 16 -1 46 17 -2 47 18 -2 52 19 -2 20 23 1 20 39 2 55 21 -2 22 25 1 22 37 1 23 50 1 24 28 1 24 43 1 25 58 1 26 29 1 26 51 1 27 30 1 27 53 1 28 56 1 29 57 1 30 58 1 31 33 1 31 40 1 48 32 -1 33 44 1 34 38 1 49 34 -1 43 35 -1 44 35 -1 36 48 1 36 49 1 37 52 1 58 38 -1 39 53 1 39 54 1 40 41 1 41 42 1 42 44 1 43 55 1 45 46 1 45 47 1 46 48 1 47 49 1 50 56 1 50 57 1 51 55 1 51 56 1 52 54 1 53 57 1 54 58 1', '58 64 H 17.71 -11.27 H 16.49 -13.49 H 21.40 -9.33 C:106 22.63 -4.54 C:28 20.16 -5.96 C:24 20.16 -11.65 C:13 14.33 -14.28 C:17 16.49 -9.54 C:18 18.95 -9.54 O 23.86 -10.92 O 15.50 -15.53 O 26.26 -13.72 O 7.98 -10.22 O 7.96 -13.02 O 10.37 -14.44 O 29.90 -8.83 O 29.89 -11.63 O 27.48 -7.42 O 21.40 -5.29 C:130 18.95 -8.10 C:65 16.08 -14.26 C:29 23.88 -6.69 C:25 17.71 -8.82 C:26 14.03 -10.96 C:39 23.88 -8.10 C:19 17.71 -13.09 C:30 21.40 -10.96 C:40 15.25 -10.25 C:34 18.95 -12.37 C:27 22.64 -10.25 C:67 10.41 -10.24 C:62 27.47 -13.02 O 11.61 -10.95 O 25.06 -8.82 O 12.81 -13.06 O 26.26 -10.92 C:156 22.64 -5.96 C:178 23.85 -9.52 C:139 20.16 -8.82 C:70 9.19 -10.93 C:75 9.18 -12.33 C:73 10.38 -13.04 C:83 14.03 -12.37 C:106 11.60 -12.35 C:79 28.68 -9.53 C:71 28.68 -10.93 C:74 27.48 -8.82 C:78 27.48 -11.62 C:96 26.27 -9.52 C:49 17.71 -10.25 C:48 16.49 -12.37 C:74 21.40 -6.69 C:43 20.16 -10.25 C:56 21.40 -8.10 C:44 15.25 -13.09 C:38 16.49 -10.96 C:41 18.95 -10.96 C:49 22.64 -8.82 50 1 -2 51 2 -2 54 3 -1 4 37 2 52 5 -1 53 6 -2 55 7 -1 56 8 -1 57 9 -1 10 38 2 11 21 1 12 32 1 40 13 -1 41 14 -1 42 15 -2 45 16 -1 46 17 -2 47 18 -2 52 19 -2 20 23 1 20 39 2 55 21 -2 22 25 1 22 37 1 23 50 1 24 28 1 24 43 1 25 58 1 26 29 1 26 51 1 27 30 1 27 53 1 28 56 1 29 57 1 30 58 1 31 33 1 31 40 1 48 32 -1 33 44 1 34 38 1 49 34 -1 43 35 -1 44 35 -1 36 48 1 36 49 1 37 52 1 58 38 -1 39 53 1 39 54 1 40 41 1 41 42 1 42 44 1 43 55 1 45 46 1 45 47 1 46 48 1 47 49 1 50 56 1 50 57 1 51 55 1 51 56 1 52 54 1 53 57 1 54 58 1', 'C41H64O14', 780.454, 'M', 'ph_54_77_1', 1959, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(2501, 'Randiasaponin II', '3-O-beta-D-glucopyranosyl-(1-->3)-alpha-L-arabinopyranosyl rotundic acid', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@@:5]47[CH2:6][CH2:7][C@@:8]3([CH3:26])[C@:14]2([CH3:27])[CH2:15][CH2:16][C@@:17]1([C:28](=O)O)[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@@:19]([CH3:29])(O)[C@@:18]1([H])[C:13]2=[CH:12][CH2:11][C@:9]3([H])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O[C@@H:101]6O[CH2:105][C@@H:104](O)[C@@H:103](O[C@@H:201]5O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]5O)[C@@H:102]6O)[C@@:4]7([CH3:24])[CH2:23]O', '[H][C@@]47CC[C@@]3(C)[C@]2(C)CC[C@@]1(C(=O)O)CC[C@@H](C)[C@@](C)(O)[C@@]1([H])C2=CC[C@]3([H])[C@@]4(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]6O)[C@@]7(C)CO', '[H][C@@:48]47[CH2:19][CH2:34][C@@:41]3([CH3:18])[C@:43]2([CH3:25])[CH2:30][CH2:27][C@@:49]1([C:181](=O)O)[CH2:39][CH2:27][C@@H:43]([CH3:17])[C@@:74]([CH3:27])(O)[C@@:55]1([H])[C:140]2=[CH:129][CH2:25][C@:49]3([H])[C@@:38]4([CH3:16])[CH2:40][CH2:26][C@H:84](O[C@@H:106]6O[CH2:67][C@@H:70](O)[C@@H:84](O[C@@H:106]5O[C@H:78]([CH2:62]O)[C@@H:71](O)[C@H:78](O)[C@H:75]5O)[C@@H:72]6O)[C@@:44]7([CH3:13])[CH2:65]O', '58 64 H 21.35 -13.48 H 22.57 -11.27 H 26.25 -9.33 C:30 27.49 -4.54 C:29 25.02 -5.96 C:27 25.02 -11.65 C:24 19.19 -14.27 C:26 23.81 -9.54 C:25 21.35 -9.54 O 28.71 -10.92 O 11.65 -8.11 O 20.36 -15.52 O 29.92 -8.82 O 12.85 -10.22 O 7.97 -12.98 O 7.99 -10.18 O 10.38 -14.40 O 15.23 -14.44 O 26.25 -5.29 C:12 23.81 -8.10 C:206 10.43 -8.80 C:23 20.94 -14.25 C:21 28.74 -6.69 C:2 18.89 -10.96 C:11 22.57 -8.82 C:15 26.25 -10.96 C:6 22.57 -13.09 C:1 20.11 -10.24 C:22 28.74 -8.10 C:7 23.81 -12.37 C:16 27.50 -10.24 C:105 15.27 -10.24 O 16.48 -10.95 O 11.62 -10.91 O 17.67 -13.06 O 12.82 -13.02 C:28 28.71 -9.52 C:13 25.02 -8.82 C:20 27.50 -5.96 C:104 14.05 -10.93 C:203 9.18 -12.29 C:204 9.20 -10.89 C:202 10.39 -13.00 C:102 15.24 -13.04 C:205 10.42 -10.20 C:3 18.89 -12.37 C:101 16.46 -12.35 C:201 11.61 -12.31 C:103 14.04 -12.33 C:19 26.25 -6.69 C:14 25.02 -10.24 C:5 21.35 -12.37 C:9 22.57 -10.24 C:4 20.11 -13.09 C:18 26.25 -8.10 C:8 23.81 -10.96 C:10 21.35 -10.96 C:17 27.50 -8.82 52 1 -2 53 2 -2 55 3 -1 39 4 -2 50 5 -1 51 6 -2 54 7 -1 56 8 -1 57 9 -1 10 37 2 11 21 1 12 22 1 13 37 1 40 14 -2 41 15 -1 42 16 -2 43 17 -2 44 18 -1 50 19 -2 20 25 1 20 38 2 45 21 -1 54 22 -2 23 29 1 23 39 1 24 28 1 24 46 1 25 53 1 26 31 1 26 51 1 27 30 1 27 52 1 28 57 1 29 58 1 30 56 1 31 58 1 32 33 1 32 40 1 33 47 1 34 45 1 34 48 1 46 35 -1 47 35 -1 48 36 -1 49 36 -2 58 37 -1 38 51 1 38 55 1 39 50 1 40 49 1 41 42 1 41 43 1 42 45 1 43 48 1 44 47 1 44 49 1 46 54 1 50 55 1 51 56 1 52 54 1 52 57 1 53 56 1 53 57 1 55 58 1', '58 64 H 21.35 -13.48 H 22.57 -11.27 H 26.25 -9.33 C 27.49 -4.54 C 25.02 -5.96 C 25.02 -11.65 C 19.19 -14.27 C 23.81 -9.54 C 21.35 -9.54 O 28.71 -10.92 O 11.65 -8.11 O 20.36 -15.52 O 29.92 -8.82 O 12.85 -10.22 O 7.97 -12.98 O 7.99 -10.18 O 10.38 -14.40 O 15.23 -14.44 O 26.25 -5.29 C 23.81 -8.10 C 10.43 -8.80 C 20.94 -14.25 C 28.74 -6.69 C 18.89 -10.96 C 22.57 -8.82 C 26.25 -10.96 C 22.57 -13.09 C 20.11 -10.24 C 28.74 -8.10 C 23.81 -12.37 C 27.50 -10.24 C 15.27 -10.24 O 16.48 -10.95 O 11.62 -10.91 O 17.67 -13.06 O 12.82 -13.02 C 28.71 -9.52 C 25.02 -8.82 C 27.50 -5.96 C 14.05 -10.93 C 9.18 -12.29 C 9.20 -10.89 C 10.39 -13.00 C 15.24 -13.04 C 10.42 -10.20 C 18.89 -12.37 C 16.46 -12.35 C 11.61 -12.31 C 14.04 -12.33 C 26.25 -6.69 C 25.02 -10.24 C 21.35 -12.37 C 22.57 -10.24 C 20.11 -13.09 C 26.25 -8.10 C 23.81 -10.96 C 21.35 -10.96 C 27.50 -8.82 52 1 -2 53 2 -2 55 3 -1 39 4 -2 50 5 -1 51 6 -2 54 7 -1 56 8 -1 57 9 -1 10 37 2 11 21 1 12 22 1 13 37 1 40 14 -2 41 15 -1 42 16 -2 43 17 -2 44 18 -1 50 19 -2 20 25 1 20 38 2 45 21 -1 54 22 -2 23 29 1 23 39 1 24 28 1 24 46 1 25 53 1 26 31 1 26 51 1 27 30 1 27 52 1 28 57 1 29 58 1 30 56 1 31 58 1 32 33 1 32 40 1 33 47 1 34 45 1 34 48 1 46 35 -1 47 35 -1 48 36 -1 49 36 -2 58 37 -1 38 51 1 38 55 1 39 50 1 40 49 1 41 42 1 41 43 1 42 45 1 43 48 1 44 47 1 44 49 1 46 54 1 50 55 1 51 56 1 52 54 1 52 57 1 53 56 1 53 57 1 55 58 1', '58 64 H 21.35 -13.48 H 22.57 -11.27 H 26.25 -9.33 C:17 27.49 -4.54 C:27 25.02 -5.96 C:25 25.02 -11.65 C:13 19.19 -14.27 C:18 23.81 -9.54 C:16 21.35 -9.54 O 28.71 -10.92 O 11.65 -8.11 O 20.36 -15.52 O 29.92 -8.82 O 12.85 -10.22 O 7.97 -12.98 O 7.99 -10.18 O 10.38 -14.40 O 15.23 -14.44 O 26.25 -5.29 C:129 23.81 -8.10 C:62 10.43 -8.80 C:65 20.94 -14.25 C:27 28.74 -6.69 C:26 18.89 -10.96 C:25 22.57 -8.82 C:30 26.25 -10.96 C:19 22.57 -13.09 C:40 20.11 -10.24 C:39 28.74 -8.10 C:34 23.81 -12.37 C:27 27.50 -10.24 C:67 15.27 -10.24 O 16.48 -10.95 O 11.62 -10.91 O 17.67 -13.06 O 12.82 -13.02 C:181 28.71 -9.52 C:140 25.02 -8.82 C:43 27.50 -5.96 C:70 14.05 -10.93 C:78 9.18 -12.29 C:71 9.20 -10.89 C:75 10.39 -13.00 C:72 15.24 -13.04 C:78 10.42 -10.20 C:84 18.89 -12.37 C:106 16.46 -12.35 C:106 11.61 -12.31 C:84 14.04 -12.33 C:74 26.25 -6.69 C:43 25.02 -10.24 C:48 21.35 -12.37 C:49 22.57 -10.24 C:44 20.11 -13.09 C:55 26.25 -8.10 C:41 23.81 -10.96 C:38 21.35 -10.96 C:49 27.50 -8.82 52 1 -2 53 2 -2 55 3 -1 39 4 -2 50 5 -1 51 6 -2 54 7 -1 56 8 -1 57 9 -1 10 37 2 11 21 1 12 22 1 13 37 1 40 14 -2 41 15 -1 42 16 -2 43 17 -2 44 18 -1 50 19 -2 20 25 1 20 38 2 45 21 -1 54 22 -2 23 29 1 23 39 1 24 28 1 24 46 1 25 53 1 26 31 1 26 51 1 27 30 1 27 52 1 28 57 1 29 58 1 30 56 1 31 58 1 32 33 1 32 40 1 33 47 1 34 45 1 34 48 1 46 35 -1 47 35 -1 48 36 -1 49 36 -2 58 37 -1 38 51 1 38 55 1 39 50 1 40 49 1 41 42 1 41 43 1 42 45 1 43 48 1 44 47 1 44 49 1 46 54 1 50 55 1 51 56 1 52 54 1 52 57 1 53 56 1 53 57 1 55 58 1', 'C41H66O14', 782.454, 'M', 'ph_54_77_2', 1959, '', '', '1', 1, NULL, NULL),
(2502, 'Randiasaponin III', '3-O-beta-D-glucopyranosyl-(1-->3)-alpha-L-arabinopyranosyl pomolic acid 28-beta-D-glucopyranosyl ester', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@@:5]58[CH2:6][CH2:7][C@@:8]4([CH3:26])[C@:14]3([CH3:27])[CH2:15][CH2:16][C@@:17]2([C:28](=O)O[C@@H:301]1O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]1O)[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@@:19]([CH3:29])(O)[C@@:18]2([H])[C:13]3=[CH:12][CH2:11][C@:9]4([H])[C@@:10]5([CH3:25])[CH2:1][CH2:2][C@H:3](O[C@@H:101]7O[CH2:105][C@@H:104](O)[C@@H:103](O[C@@H:201]6O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]6O)[C@@H:102]7O)[C@:4]8([CH3:23])[CH3:24]', '[H][C@@]58CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H](C)[C@@](C)(O)[C@@]2([H])C3=CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@@H]7OC[C@@H](O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]7O)[C@]8(C)C', '[H][C@@:57]58[CH2:19][CH2:34][C@@:41]4([CH3:18])[C@:43]3([CH3:25])[CH2:30][CH2:27][C@@:49]2([C:178](=O)O[C@@H:96]1O[C@H:78]([CH2:62]O)[C@@H:71](O)[C@H:78](O)[C@H:74]1O)[CH2:38][CH2:27][C@@H:43]([CH3:17])[C@@:74]([CH3:27])(O)[C@@:55]2([H])[C:140]3=[CH:130][CH2:25][C@:49]4([H])[C@@:38]5([CH3:16])[CH2:40][CH2:27][C@H:91](O[C@@H:107]7O[CH2:67][C@@H:69](O)[C@@H:84](O[C@@H:105]6O[C@H:78]([CH2:62]O)[C@@H:71](O)[C@H:78](O)[C@H:75]6O)[C@@H:72]7O)[C@:40]8([CH3:29])[CH3:17]', '68 75 H 18.89 -14.04 H 20.11 -11.84 H 23.77 -9.89 C:30 25.01 -5.10 C:29 22.55 -6.52 C:27 22.55 -12.21 C:24 16.73 -14.82 C:26 21.34 -10.10 C:25 18.89 -10.10 O 26.23 -11.49 O 9.19 -8.67 O 27.44 -9.38 O 10.38 -10.78 O 5.51 -13.54 O 5.53 -10.74 O 7.92 -14.95 O 12.76 -14.99 O 23.77 -5.85 C:12 21.34 -8.66 C:206 7.97 -9.36 C:23 18.48 -14.80 C:21 26.26 -7.25 C:2 16.43 -11.53 C:11 20.11 -9.38 C:15 23.77 -11.53 C:6 20.11 -13.65 C:1 17.65 -10.80 C:22 26.26 -8.66 C:7 21.34 -12.93 C:16 25.02 -10.80 C:105 12.80 -10.80 O 14.02 -11.52 O 9.16 -11.48 O 15.21 -13.62 O 10.35 -13.58 C:28 26.23 -10.08 C:13 22.55 -9.38 C:20 25.02 -6.52 C:104 11.58 -11.50 C:203 6.72 -12.85 C:204 6.74 -11.46 C:202 7.93 -13.56 C:102 12.77 -13.60 C:205 7.96 -10.76 C:3 16.43 -12.93 C:101 14.00 -12.91 C:201 9.18 -12.87 C:103 11.57 -12.89 C:19 23.77 -7.25 C:14 22.55 -10.80 C:5 18.89 -12.93 C:9 20.11 -10.80 C:4 17.65 -13.65 C:18 23.77 -8.66 C:8 21.34 -11.53 C:10 18.89 -11.53 C:17 25.02 -9.38 C:301 28.65 -10.08 O 28.65 -11.49 C:305 29.87 -12.18 C:304 31.08 -11.49 C:303 31.08 -10.08 C:302 29.86 -9.38 O 32.30 -9.38 O 32.30 -12.18 O 29.86 -7.98 C:306 29.87 -13.58 O 28.66 -14.27 51 1 -2 52 2 -2 54 3 -1 38 4 -2 49 5 -1 50 6 -2 53 7 -1 55 8 -1 56 9 -1 10 36 2 11 20 1 12 36 1 39 13 -2 40 14 -1 41 15 -2 42 16 -2 43 17 -1 49 18 -2 19 24 1 19 37 2 44 20 -1 53 21 -2 22 28 1 22 38 1 23 27 1 23 45 1 24 52 1 25 30 1 25 50 1 26 29 1 26 51 1 27 56 1 28 57 1 29 55 1 30 57 1 31 32 1 31 39 1 32 46 1 33 44 1 33 47 1 45 34 -1 46 34 -1 47 35 -1 48 35 -2 57 36 -1 37 50 1 37 54 1 38 49 1 39 48 1 40 41 1 40 42 1 41 44 1 42 47 1 43 46 1 43 48 1 45 53 1 49 54 1 50 55 1 51 53 1 51 56 1 52 55 1 52 56 1 54 57 1 58 12 -1 59 60 1 60 61 1 61 62 1 62 63 1 58 63 1 58 59 1 62 64 -1 61 65 -2 63 66 -2 60 67 -1 67 68 1', '68 75 H 18.89 -14.04 H 20.11 -11.84 H 23.77 -9.89 C 25.01 -5.10 C 22.55 -6.52 C 22.55 -12.21 C 16.73 -14.82 C 21.34 -10.10 C 18.89 -10.10 O 26.23 -11.49 O 9.19 -8.67 O 27.44 -9.38 O 10.38 -10.78 O 5.51 -13.54 O 5.53 -10.74 O 7.92 -14.95 O 12.76 -14.99 O 23.77 -5.85 C 21.34 -8.66 C 7.97 -9.36 C 18.48 -14.80 C 26.26 -7.25 C 16.43 -11.53 C 20.11 -9.38 C 23.77 -11.53 C 20.11 -13.65 C 17.65 -10.80 C 26.26 -8.66 C 21.34 -12.93 C 25.02 -10.80 C 12.80 -10.80 O 14.02 -11.52 O 9.16 -11.48 O 15.21 -13.62 O 10.35 -13.58 C 26.23 -10.08 C 22.55 -9.38 C 25.02 -6.52 C 11.58 -11.50 C 6.72 -12.85 C 6.74 -11.46 C 7.93 -13.56 C 12.77 -13.60 C 7.96 -10.76 C 16.43 -12.93 C 14.00 -12.91 C 9.18 -12.87 C 11.57 -12.89 C 23.77 -7.25 C 22.55 -10.80 C 18.89 -12.93 C 20.11 -10.80 C 17.65 -13.65 C 23.77 -8.66 C 21.34 -11.53 C 18.89 -11.53 C 25.02 -9.38 C 28.65 -10.08 O 28.65 -11.49 C 29.87 -12.18 C 31.08 -11.49 C 31.08 -10.08 C 29.86 -9.38 O 32.30 -9.38 O 32.30 -12.18 O 29.86 -7.98 C 29.87 -13.58 O 28.66 -14.27 51 1 -2 52 2 -2 54 3 -1 38 4 -2 49 5 -1 50 6 -2 53 7 -1 55 8 -1 56 9 -1 10 36 2 11 20 1 12 36 1 39 13 -2 40 14 -1 41 15 -2 42 16 -2 43 17 -1 49 18 -2 19 24 1 19 37 2 44 20 -1 53 21 -2 22 28 1 22 38 1 23 27 1 23 45 1 24 52 1 25 30 1 25 50 1 26 29 1 26 51 1 27 56 1 28 57 1 29 55 1 30 57 1 31 32 1 31 39 1 32 46 1 33 44 1 33 47 1 45 34 -1 46 34 -1 47 35 -1 48 35 -2 57 36 -1 37 50 1 37 54 1 38 49 1 39 48 1 40 41 1 40 42 1 41 44 1 42 47 1 43 46 1 43 48 1 45 53 1 49 54 1 50 55 1 51 53 1 51 56 1 52 55 1 52 56 1 54 57 1 58 12 -1 59 60 1 60 61 1 61 62 1 62 63 1 58 63 1 58 59 1 62 64 -1 61 65 -2 63 66 -2 60 67 -1 67 68 1', '68 75 H 18.89 -14.04 H 20.11 -11.84 H 23.77 -9.89 C:17 25.01 -5.10 C:27 22.55 -6.52 C:25 22.55 -12.21 C:17 16.73 -14.82 C:18 21.34 -10.10 C:16 18.89 -10.10 O 26.23 -11.49 O 9.19 -8.67 O 27.44 -9.38 O 10.38 -10.78 O 5.51 -13.54 O 5.53 -10.74 O 7.92 -14.95 O 12.76 -14.99 O 23.77 -5.85 C:130 21.34 -8.66 C:62 7.97 -9.36 C:29 18.48 -14.80 C:27 26.26 -7.25 C:27 16.43 -11.53 C:25 20.11 -9.38 C:30 23.77 -11.53 C:19 20.11 -13.65 C:40 17.65 -10.80 C:38 26.26 -8.66 C:34 21.34 -12.93 C:27 25.02 -10.80 C:67 12.80 -10.80 O 14.02 -11.52 O 9.16 -11.48 O 15.21 -13.62 O 10.35 -13.58 C:178 26.23 -10.08 C:140 22.55 -9.38 C:43 25.02 -6.52 C:69 11.58 -11.50 C:78 6.72 -12.85 C:71 6.74 -11.46 C:75 7.93 -13.56 C:72 12.77 -13.60 C:78 7.96 -10.76 C:91 16.43 -12.93 C:107 14.00 -12.91 C:105 9.18 -12.87 C:84 11.57 -12.89 C:74 23.77 -7.25 C:43 22.55 -10.80 C:57 18.89 -12.93 C:49 20.11 -10.80 C:40 17.65 -13.65 C:55 23.77 -8.66 C:41 21.34 -11.53 C:38 18.89 -11.53 C:49 25.02 -9.38 C:96 28.65 -10.08 O 28.65 -11.49 C:78 29.87 -12.18 C:71 31.08 -11.49 C:78 31.08 -10.08 C:74 29.86 -9.38 O 32.30 -9.38 O 32.30 -12.18 O 29.86 -7.98 C:62 29.87 -13.58 O 28.66 -14.27 51 1 -2 52 2 -2 54 3 -1 38 4 -2 49 5 -1 50 6 -2 53 7 -1 55 8 -1 56 9 -1 10 36 2 11 20 1 12 36 1 39 13 -2 40 14 -1 41 15 -2 42 16 -2 43 17 -1 49 18 -2 19 24 1 19 37 2 44 20 -1 53 21 -2 22 28 1 22 38 1 23 27 1 23 45 1 24 52 1 25 30 1 25 50 1 26 29 1 26 51 1 27 56 1 28 57 1 29 55 1 30 57 1 31 32 1 31 39 1 32 46 1 33 44 1 33 47 1 45 34 -1 46 34 -1 47 35 -1 48 35 -2 57 36 -1 37 50 1 37 54 1 38 49 1 39 48 1 40 41 1 40 42 1 41 44 1 42 47 1 43 46 1 43 48 1 45 53 1 49 54 1 50 55 1 51 53 1 51 56 1 52 55 1 52 56 1 54 57 1 58 12 -1 59 60 1 60 61 1 61 62 1 62 63 1 58 63 1 58 59 1 62 64 -1 61 65 -2 63 66 -2 60 67 -1 67 68 1', 'C47H76O18', 928.516, 'M', 'ph_54_77_3', 1959, '', '', '1', 1, NULL, NULL),
(2503, 'Randiasaponin IV', '3-O-alpha-L-rhamnopyranosyl-(1-->2)-alpha-L-arabinopyranosyl pomolic acid 28-beta-D-glucopyranosyl ester', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@@:5]58[CH2:6][CH2:7][C@@:8]4([CH3:26])[C@:14]3([CH3:27])[CH2:15][CH2:16][C@@:17]2([C:28](=O)O[C@@H:301]1O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]1O)[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@@:19]([CH3:29])(O)[C@@:18]2([H])[C:13]3=[CH:12][CH2:11][C@:9]4([H])[C@@:10]5([CH3:25])[CH2:1][CH2:2][C@H:3](O[C@@H:101]6O[CH2:105][C@@H:104](O)[C@@H:103](O)[C@@H:102]6O[C@@H:201]7O[C@@H:205]([CH3:206])[C@H:204](O)[C@@H:203](O)[C@H:202]7O)[C@:4]8([CH3:23])[CH3:24]', '[H][C@@]58CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H](C)[C@@](C)(O)[C@@]2([H])C3=CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@]8(C)C', '[H][C@@:57]58[CH2:20][CH2:34][C@@:41]4([CH3:18])[C@:43]3([CH3:25])[CH2:30][CH2:27][C@@:49]2([C:179](=O)O[C@@H:96]1O[C@H:78]([CH2:62]O)[C@@H:71](O)[C@H:79](O)[C@H:74]1O)[CH2:38][CH2:27][C@@H:43]([CH3:17])[C@@:74]([CH3:27])(O)[C@@:55]2([H])[C:140]3=[CH:130][CH2:25][C@:49]4([H])[C@@:38]5([CH3:16])[CH2:40][CH2:27][C@H:91](O[C@@H:105]6O[CH2:64][C@@H:68](O)[C@@H:73](O)[C@@H:77]6O[C@@H:102]7O[C@@H:70]([CH3:18])[C@H:74](O)[C@@H:72](O)[C@H:72]7O)[C@:40]8([CH3:29])[CH3:17]', '67 74 H 17.70 -11.90 H 18.92 -9.69 H 22.58 -7.74 C:30 23.82 -2.97 C:29 21.36 -4.39 C:27 21.36 -10.07 C:24 15.55 -12.68 C:26 20.15 -7.95 C:25 17.70 -7.95 O 25.04 -9.34 O 26.24 -7.23 O 9.21 -8.63 O 11.59 -12.85 O 22.58 -3.72 C:12 20.15 -6.51 C:23 17.29 -12.66 C:21 25.07 -5.11 C:2 15.25 -9.38 C:11 18.92 -7.23 C:15 22.58 -9.38 C:6 18.92 -11.51 C:1 16.47 -8.65 C:22 25.07 -6.51 C:7 20.15 -10.79 C:16 23.83 -8.65 C:105 11.63 -8.65 O 12.85 -9.37 O 14.03 -11.48 O 9.18 -11.44 C:28 25.04 -7.93 C:13 21.36 -7.23 C:20 23.83 -4.39 C:104 10.41 -9.35 C:102 11.60 -11.46 C:3 15.25 -10.79 C:101 12.83 -10.77 C:103 10.40 -10.75 C:19 22.58 -5.11 C:14 21.36 -8.65 C:5 17.70 -10.79 C:9 18.92 -8.65 C:4 16.47 -11.51 C:18 22.58 -6.51 C:8 20.15 -9.38 C:10 17.70 -9.38 C:17 23.83 -7.23 C:301 27.45 -7.93 O 27.45 -9.34 C:305 28.67 -10.04 C:304 29.88 -9.34 C:303 29.88 -7.93 C:302 28.66 -7.23 O 31.10 -7.23 O 31.10 -10.04 O 28.66 -5.83 C:306 28.67 -11.44 O 27.46 -12.13 C:201 10.37 -13.54 O 9.16 -12.83 C:205 7.95 -13.53 C:204 7.94 -14.93 C:203 9.14 -15.63 C:202 10.36 -14.94 O 11.57 -15.65 O 9.13 -17.03 O 6.72 -15.62 C:206 6.74 -12.82 40 1 -2 41 2 -2 43 3 -1 32 4 -2 38 5 -1 39 6 -2 42 7 -1 44 8 -1 45 9 -1 10 30 2 11 30 1 33 12 -2 34 13 -1 38 14 -2 15 19 1 15 31 2 42 16 -2 17 23 1 17 32 1 18 22 1 18 35 1 19 41 1 20 25 1 20 39 1 21 24 1 21 40 1 22 45 1 23 46 1 24 44 1 25 46 1 26 27 1 26 33 1 27 36 1 35 28 -1 36 28 -1 37 29 -2 46 30 -1 31 39 1 31 43 1 32 38 1 33 37 1 34 36 1 34 37 1 35 42 1 38 43 1 39 44 1 40 42 1 40 45 1 41 44 1 41 45 1 43 46 1 47 11 -1 48 49 1 49 50 1 50 51 1 51 52 1 47 52 1 47 48 1 51 53 -1 50 54 -2 52 55 -2 49 56 -1 56 57 1 58 13 -1 59 60 1 60 61 1 61 62 1 62 63 1 58 63 1 58 59 1 63 64 -2 62 65 -2 61 66 -1 60 67 -2', '67 74 H 17.70 -11.90 H 18.92 -9.69 H 22.58 -7.74 C 23.82 -2.97 C 21.36 -4.39 C 21.36 -10.07 C 15.55 -12.68 C 20.15 -7.95 C 17.70 -7.95 O 25.04 -9.34 O 26.24 -7.23 O 9.21 -8.63 O 11.59 -12.85 O 22.58 -3.72 C 20.15 -6.51 C 17.29 -12.66 C 25.07 -5.11 C 15.25 -9.38 C 18.92 -7.23 C 22.58 -9.38 C 18.92 -11.51 C 16.47 -8.65 C 25.07 -6.51 C 20.15 -10.79 C 23.83 -8.65 C 11.63 -8.65 O 12.85 -9.37 O 14.03 -11.48 O 9.18 -11.44 C 25.04 -7.93 C 21.36 -7.23 C 23.83 -4.39 C 10.41 -9.35 C 11.60 -11.46 C 15.25 -10.79 C 12.83 -10.77 C 10.40 -10.75 C 22.58 -5.11 C 21.36 -8.65 C 17.70 -10.79 C 18.92 -8.65 C 16.47 -11.51 C 22.58 -6.51 C 20.15 -9.38 C 17.70 -9.38 C 23.83 -7.23 C 27.45 -7.93 O 27.45 -9.34 C 28.67 -10.04 C 29.88 -9.34 C 29.88 -7.93 C 28.66 -7.23 O 31.10 -7.23 O 31.10 -10.04 O 28.66 -5.83 C 28.67 -11.44 O 27.46 -12.13 C 10.37 -13.54 O 9.16 -12.83 C 7.95 -13.53 C 7.94 -14.93 C 9.14 -15.63 C 10.36 -14.94 O 11.57 -15.65 O 9.13 -17.03 O 6.72 -15.62 C 6.74 -12.82 40 1 -2 41 2 -2 43 3 -1 32 4 -2 38 5 -1 39 6 -2 42 7 -1 44 8 -1 45 9 -1 10 30 2 11 30 1 33 12 -2 34 13 -1 38 14 -2 15 19 1 15 31 2 42 16 -2 17 23 1 17 32 1 18 22 1 18 35 1 19 41 1 20 25 1 20 39 1 21 24 1 21 40 1 22 45 1 23 46 1 24 44 1 25 46 1 26 27 1 26 33 1 27 36 1 35 28 -1 36 28 -1 37 29 -2 46 30 -1 31 39 1 31 43 1 32 38 1 33 37 1 34 36 1 34 37 1 35 42 1 38 43 1 39 44 1 40 42 1 40 45 1 41 44 1 41 45 1 43 46 1 47 11 -1 48 49 1 49 50 1 50 51 1 51 52 1 47 52 1 47 48 1 51 53 -1 50 54 -2 52 55 -2 49 56 -1 56 57 1 58 13 -1 59 60 1 60 61 1 61 62 1 62 63 1 58 63 1 58 59 1 63 64 -2 62 65 -2 61 66 -1 60 67 -2', '67 74 H 17.70 -11.90 H 18.92 -9.69 H 22.58 -7.74 C:17 23.82 -2.97 C:27 21.36 -4.39 C:25 21.36 -10.07 C:17 15.55 -12.68 C:18 20.15 -7.95 C:16 17.70 -7.95 O 25.04 -9.34 O 26.24 -7.23 O 9.21 -8.63 O 11.59 -12.85 O 22.58 -3.72 C:130 20.15 -6.51 C:29 17.29 -12.66 C:27 25.07 -5.11 C:27 15.25 -9.38 C:25 18.92 -7.23 C:30 22.58 -9.38 C:20 18.92 -11.51 C:40 16.47 -8.65 C:38 25.07 -6.51 C:34 20.15 -10.79 C:27 23.83 -8.65 C:64 11.63 -8.65 O 12.85 -9.37 O 14.03 -11.48 O 9.18 -11.44 C:179 25.04 -7.93 C:140 21.36 -7.23 C:43 23.83 -4.39 C:68 10.41 -9.35 C:77 11.60 -11.46 C:91 15.25 -10.79 C:105 12.83 -10.77 C:73 10.40 -10.75 C:74 22.58 -5.11 C:43 21.36 -8.65 C:57 17.70 -10.79 C:49 18.92 -8.65 C:40 16.47 -11.51 C:55 22.58 -6.51 C:41 20.15 -9.38 C:38 17.70 -9.38 C:49 23.83 -7.23 C:96 27.45 -7.93 O 27.45 -9.34 C:78 28.67 -10.04 C:71 29.88 -9.34 C:79 29.88 -7.93 C:74 28.66 -7.23 O 31.10 -7.23 O 31.10 -10.04 O 28.66 -5.83 C:62 28.67 -11.44 O 27.46 -12.13 C:102 10.37 -13.54 O 9.16 -12.83 C:70 7.95 -13.53 C:74 7.94 -14.93 C:72 9.14 -15.63 C:72 10.36 -14.94 O 11.57 -15.65 O 9.13 -17.03 O 6.72 -15.62 C:18 6.74 -12.82 40 1 -2 41 2 -2 43 3 -1 32 4 -2 38 5 -1 39 6 -2 42 7 -1 44 8 -1 45 9 -1 10 30 2 11 30 1 33 12 -2 34 13 -1 38 14 -2 15 19 1 15 31 2 42 16 -2 17 23 1 17 32 1 18 22 1 18 35 1 19 41 1 20 25 1 20 39 1 21 24 1 21 40 1 22 45 1 23 46 1 24 44 1 25 46 1 26 27 1 26 33 1 27 36 1 35 28 -1 36 28 -1 37 29 -2 46 30 -1 31 39 1 31 43 1 32 38 1 33 37 1 34 36 1 34 37 1 35 42 1 38 43 1 39 44 1 40 42 1 40 45 1 41 44 1 41 45 1 43 46 1 47 11 -1 48 49 1 49 50 1 50 51 1 51 52 1 47 52 1 47 48 1 51 53 -1 50 54 -2 52 55 -2 49 56 -1 56 57 1 58 13 -1 59 60 1 60 61 1 61 62 1 62 63 1 58 63 1 58 59 1 63 64 -2 62 65 -2 61 66 -1 60 67 -2', 'C47H76O17', 912.517, 'M', 'ph_54_77_4', 1959, '', '', '1', 1, NULL, NULL),
(2504, 'Randiasaponin V', '3-O-alpha-L-rhamnopyranosyl-(1-->2)-alpha-L-arabinopyranosyl siaresinolic acid 28-beta-D-glucopyranosyl ester', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:5]58[CH2:6][CH2:7][C@@:8]4([CH3:26])[C@:14]3([CH3:27])[CH2:15][CH2:16][C@@:17]2([C:28](=O)O[C@H:301]1O[C@@H:305]([CH2:306]O)[C@H:304](O)[C@@H:303](O)[C@@H:302]1O)[CH2:22][CH2:21][C@@:20]([CH3:30])([CH3:29])[C@@H:19](O)[C@@:18]2([H])[C:13]3=[CH:12][CH2:11][C@:9]4([H])[C@@:10]5([CH3:25])[CH2:1][CH2:2][C@H:3](O[C@@H:101]6O[CH2:105][C@@H:104](O)[C@@H:103](O)[C@@H:102]6[O:22][C@@H:201]7O[C@@H:205]([CH3:206])[C@H:204](O)[C@@H:203](O)[C@H:202]7O)[C@@:4]8([CH3:24])[CH3:23]', '[H][C@@]58CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC[C@@](C)(C)[C@@H](O)[C@@]2([H])C3=CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@@]8(C)C', '[H][C@@:57]58[CH2:20][CH2:34][C@@:41]4([CH3:18])[C@:43]3([CH3:25])[CH2:29][CH2:28][C@@:47]2([C:179](=O)O[C@H:96]1O[C@@H:78]([CH2:62]O)[C@H:71](O)[C@@H:79](O)[C@@H:74]1O)[CH2:33][CH2:30][C@@:36]([CH3:25])([CH3:29])[C@@H:82](O)[C@@:45]2([H])[C:144]3=[CH:125][CH2:25][C@:48]4([H])[C@@:38]5([CH3:16])[CH2:40][CH2:7][C@H:91](O[C@@H:105]6O[CH2:64][C@@H:68](O)[C@@H:73](O)[C@@H:77]6[O:33][C@@H:102]7O[C@@H:70]([CH3:18])[C@H:74](O)[C@@H:72](O)[C@H:72]7O)[C@@:40]8([CH3:17])[CH3:29]', '67 74 H 17.03 -11.70 H 18.33 -9.47 H 21.99 -7.63 C:29 24.05 -3.03 C:30 22.42 -3.02 C:23 16.52 -12.58 C:24 15.03 -12.53 C:27 20.79 -9.91 C:26 19.54 -7.75 C:25 17.03 -7.75 O 24.46 -9.12 O 31.71 -7.61 O 28.13 -11.16 O 30.53 -9.72 O 25.68 -9.80 O 20.79 -4.22 C:12 19.53 -6.35 C:306 30.48 -6.93 C:2 14.60 -9.18 C:11 18.30 -7.05 C:1 15.80 -8.45 C:21 24.46 -4.92 C:15 21.99 -9.18 C:6 18.30 -11.33 C:7 19.53 -10.63 C:22 24.46 -6.35 C:16 23.22 -8.45 O 25.63 -7.01 O 13.42 -11.37 O 28.06 -6.97 C:28 24.46 -7.72 C:13 20.76 -7.05 C:101 12.18 -10.72 C:303 28.11 -9.76 C:304 29.31 -9.04 C:302 26.88 -9.08 C:305 29.31 -7.64 C:19 21.99 -4.92 C:3 14.60 -10.63 C:301 26.88 -7.68 C:20 23.22 -4.19 C:4 15.80 -11.33 C:14 20.76 -8.45 C:5 17.03 -10.63 C:9 18.30 -8.45 C:18 21.99 -6.35 C:8 19.53 -9.18 C:10 17.03 -9.18 C:17 23.22 -7.05 O 12.18 -9.33 C:105 10.88 -8.68 C:104 9.76 -9.42 C:103 9.76 -10.82 C:102 11.00 -11.47 O 8.55 -8.71 O 8.56 -11.55 O:22 11.00 -12.87 C:201 9.78 -13.57 O 8.57 -12.87 C:205 7.36 -13.57 C:204 7.36 -14.97 C:203 8.57 -15.67 C:202 9.78 -14.97 O 11.00 -15.67 O 8.57 -17.07 O 6.15 -15.67 C:206 6.15 -12.87 44 1 -2 45 2 -2 46 3 -1 41 4 -2 41 5 -1 42 6 -2 42 7 -1 43 8 -2 47 9 -1 48 10 -1 11 31 2 12 18 1 34 13 -1 35 14 -2 36 15 -2 38 16 -2 17 20 1 17 32 2 37 18 -1 19 21 1 19 39 1 20 45 1 21 48 1 22 26 1 22 41 1 23 27 1 23 43 1 24 25 1 24 44 1 25 47 1 26 49 1 27 49 1 28 31 1 40 28 -1 33 29 -1 39 29 -1 30 37 1 30 40 1 49 31 -1 32 43 1 32 46 1 34 35 1 34 36 1 35 37 1 36 40 1 38 41 1 38 46 1 39 42 1 42 44 1 43 47 1 44 48 1 45 47 1 45 48 1 46 49 1 50 51 1 51 52 1 52 53 1 53 54 1 33 54 1 33 50 1 52 55 -2 53 56 -2 54 57 -1 58 57 -1 59 60 1 60 61 1 61 62 1 62 63 1 58 63 1 58 59 1 63 64 -2 62 65 -2 61 66 -1 60 67 -2', '67 74 H 17.03 -11.70 H 18.33 -9.47 H 21.99 -7.63 C 24.05 -3.03 C 22.42 -3.02 C 16.52 -12.58 C 15.03 -12.53 C 20.79 -9.91 C 19.54 -7.75 C 17.03 -7.75 O 24.46 -9.12 O 31.71 -7.61 O 28.13 -11.16 O 30.53 -9.72 O 25.68 -9.80 O 20.79 -4.22 C 19.53 -6.35 C 30.48 -6.93 C 14.60 -9.18 C 18.30 -7.05 C 15.80 -8.45 C 24.46 -4.92 C 21.99 -9.18 C 18.30 -11.33 C 19.53 -10.63 C 24.46 -6.35 C 23.22 -8.45 O 25.63 -7.01 O 13.42 -11.37 O 28.06 -6.97 C 24.46 -7.72 C 20.76 -7.05 C 12.18 -10.72 C 28.11 -9.76 C 29.31 -9.04 C 26.88 -9.08 C 29.31 -7.64 C 21.99 -4.92 C 14.60 -10.63 C 26.88 -7.68 C 23.22 -4.19 C 15.80 -11.33 C 20.76 -8.45 C 17.03 -10.63 C 18.30 -8.45 C 21.99 -6.35 C 19.53 -9.18 C 17.03 -9.18 C 23.22 -7.05 O 12.18 -9.33 C 10.88 -8.68 C 9.76 -9.42 C 9.76 -10.82 C 11.00 -11.47 O 8.55 -8.71 O 8.56 -11.55 O 11.00 -12.87 C 9.78 -13.57 O 8.57 -12.87 C 7.36 -13.57 C 7.36 -14.97 C 8.57 -15.67 C 9.78 -14.97 O 11.00 -15.67 O 8.57 -17.07 O 6.15 -15.67 C 6.15 -12.87 44 1 -2 45 2 -2 46 3 -1 41 4 -2 41 5 -1 42 6 -2 42 7 -1 43 8 -2 47 9 -1 48 10 -1 11 31 2 12 18 1 34 13 -1 35 14 -2 36 15 -2 38 16 -2 17 20 1 17 32 2 37 18 -1 19 21 1 19 39 1 20 45 1 21 48 1 22 26 1 22 41 1 23 27 1 23 43 1 24 25 1 24 44 1 25 47 1 26 49 1 27 49 1 28 31 1 40 28 -1 33 29 -1 39 29 -1 30 37 1 30 40 1 49 31 -1 32 43 1 32 46 1 34 35 1 34 36 1 35 37 1 36 40 1 38 41 1 38 46 1 39 42 1 42 44 1 43 47 1 44 48 1 45 47 1 45 48 1 46 49 1 50 51 1 51 52 1 52 53 1 53 54 1 33 54 1 33 50 1 52 55 -2 53 56 -2 54 57 -1 58 57 -1 59 60 1 60 61 1 61 62 1 62 63 1 58 63 1 58 59 1 63 64 -2 62 65 -2 61 66 -1 60 67 -2', '67 74 H 17.03 -11.70 H 18.33 -9.47 H 21.99 -7.63 C:29 24.05 -3.03 C:25 22.42 -3.02 C:29 16.52 -12.58 C:17 15.03 -12.53 C:25 20.79 -9.91 C:18 19.54 -7.75 C:16 17.03 -7.75 O 24.46 -9.12 O 31.71 -7.61 O 28.13 -11.16 O 30.53 -9.72 O 25.68 -9.80 O 20.79 -4.22 C:125 19.53 -6.35 C:62 30.48 -6.93 C:7 14.60 -9.18 C:25 18.30 -7.05 C:40 15.80 -8.45 C:30 24.46 -4.92 C:29 21.99 -9.18 C:20 18.30 -11.33 C:34 19.53 -10.63 C:33 24.46 -6.35 C:28 23.22 -8.45 O 25.63 -7.01 O 13.42 -11.37 O 28.06 -6.97 C:179 24.46 -7.72 C:144 20.76 -7.05 C:105 12.18 -10.72 C:79 28.11 -9.76 C:71 29.31 -9.04 C:74 26.88 -9.08 C:78 29.31 -7.64 C:82 21.99 -4.92 C:91 14.60 -10.63 C:96 26.88 -7.68 C:36 23.22 -4.19 C:40 15.80 -11.33 C:43 20.76 -8.45 C:57 17.03 -10.63 C:48 18.30 -8.45 C:45 21.99 -6.35 C:41 19.53 -9.18 C:38 17.03 -9.18 C:47 23.22 -7.05 O 12.18 -9.33 C:64 10.88 -8.68 C:68 9.76 -9.42 C:73 9.76 -10.82 C:77 11.00 -11.47 O 8.55 -8.71 O 8.56 -11.55 O:33 11.00 -12.87 C:102 9.78 -13.57 O 8.57 -12.87 C:70 7.36 -13.57 C:74 7.36 -14.97 C:72 8.57 -15.67 C:72 9.78 -14.97 O 11.00 -15.67 O 8.57 -17.07 O 6.15 -15.67 C:18 6.15 -12.87 44 1 -2 45 2 -2 46 3 -1 41 4 -2 41 5 -1 42 6 -2 42 7 -1 43 8 -2 47 9 -1 48 10 -1 11 31 2 12 18 1 34 13 -1 35 14 -2 36 15 -2 38 16 -2 17 20 1 17 32 2 37 18 -1 19 21 1 19 39 1 20 45 1 21 48 1 22 26 1 22 41 1 23 27 1 23 43 1 24 25 1 24 44 1 25 47 1 26 49 1 27 49 1 28 31 1 40 28 -1 33 29 -1 39 29 -1 30 37 1 30 40 1 49 31 -1 32 43 1 32 46 1 34 35 1 34 36 1 35 37 1 36 40 1 38 41 1 38 46 1 39 42 1 42 44 1 43 47 1 44 48 1 45 47 1 45 48 1 46 49 1 50 51 1 51 52 1 52 53 1 53 54 1 33 54 1 33 50 1 52 55 -2 53 56 -2 54 57 -1 58 57 -1 59 60 1 60 61 1 61 62 1 62 63 1 58 63 1 58 59 1 63 64 -2 62 65 -2 61 66 -1 60 67 -2', 'C47H76O17', 912.517, 'M', 'ph_54_77_5', 1959, '', '', '1', 1, NULL, NULL),
(2505, 'Randiasaponin VI', '3-O-alpha-L-arabinopyranosyl ilexosapogenin A 28-beta-D-glucopyranosyl ester', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@:9]46[CH2:11][CH:12]=[C:13]2[C@@:14]([CH3:27])([CH2:15][CH2:16][C@@:17]3([C:28](=O)O[C@@H:201]1O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]1O)[CH2:22][CH2:21][C@@:20]([CH3:30])([CH3:29])[C@@H:19](O)[C@@:18]23[H])[C@:8]4([CH3:26])[CH2:7][CH2:6][C@@:5]7([H])[C@:4]([CH3:24])([CH2:23]O)[C@@H:3](O[C@@H:101]5O[CH2:105][C@H:104](O)[C@H:103](O)[C@H:102]5[OH:22])[CH2:2][CH2:1][C@:10]67[CH3:25]', '[H][C@]46CC=C2[C@@](C)(CC[C@@]3(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@](C)(C)[C@@H](O)[C@@]23[H])[C@]4(C)CC[C@@]7([H])[C@](C)(CO)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@]67C', '[H][C@:49]46[CH2:25][CH:125]=[C:144]2[C@@:43]([CH3:25])([CH2:29][CH2:28][C@@:47]3([C:179](=O)O[C@@H:96]1O[C@H:78]([CH2:62]O)[C@@H:71](O)[C@H:79](O)[C@H:74]1O)[CH2:33][CH2:30][C@@:36]([CH3:25])([CH3:29])[C@@H:82](O)[C@@:45]23[H])[C@:41]4([CH3:18])[CH2:33][CH2:19][C@@:48]7([H])[C@:44]([CH3:13])([CH2:65]O)[C@@H:83](O[C@@H:106]5O[CH2:67][C@H:70](O)[C@H:74](O)[C@H:73]5[OH:33])[CH2:26][CH2:39][C@:38]67[CH3:16]', '58 64 H 17.15 -11.09 H 15.85 -13.32 H 20.81 -9.25 C:29 22.87 -4.65 C:30 21.24 -4.64 C:27 19.61 -11.53 C:24 13.85 -14.15 C:26 18.36 -9.37 C:25 15.85 -9.37 O 23.28 -10.74 O 30.53 -9.23 O 14.64 -15.42 O 7.37 -10.33 O 7.38 -13.17 O 26.95 -12.78 O 29.35 -11.34 O:22 9.82 -14.49 O 24.50 -11.42 O 19.61 -5.84 C:12 18.35 -7.97 C:206 29.30 -8.55 C:23 15.34 -14.20 C:2 13.42 -10.80 C:11 17.12 -8.67 C:1 14.62 -10.07 C:21 23.28 -6.54 C:15 20.81 -10.80 C:6 17.12 -12.95 C:7 18.35 -12.25 C:22 23.28 -7.97 C:16 22.04 -10.07 C:105 9.70 -10.30 O 11.00 -10.95 O 24.45 -8.63 O 26.88 -8.59 O 12.24 -12.99 C:28 23.28 -9.34 C:13 19.58 -8.67 C:104 8.58 -11.04 C:103 8.58 -12.44 C:203 26.93 -11.38 C:204 28.13 -10.66 C:102 9.82 -13.09 C:202 25.70 -10.70 C:205 28.13 -9.26 C:19 20.81 -6.54 C:3 13.42 -12.25 C:101 11.00 -12.34 C:201 25.70 -9.30 C:20 22.04 -5.81 C:14 19.58 -10.07 C:9 17.12 -10.07 C:5 15.85 -12.25 C:18 20.81 -7.97 C:4 14.62 -12.95 C:8 18.35 -10.80 C:10 15.85 -10.80 C:17 22.04 -8.67 52 1 -2 53 2 -2 54 3 -1 50 4 -2 50 5 -1 51 6 -2 55 7 -1 56 8 -1 57 9 -1 10 37 2 11 21 1 12 22 1 39 13 -1 40 14 -1 41 15 -2 42 16 -1 43 17 -2 44 18 -1 46 19 -2 20 24 1 20 38 2 45 21 -2 55 22 -2 23 25 1 23 47 1 24 52 1 25 57 1 26 30 1 26 50 1 27 31 1 27 51 1 28 29 1 28 53 1 29 56 1 30 58 1 31 58 1 32 33 1 32 39 1 33 48 1 34 37 1 49 34 -2 35 45 1 35 49 1 47 36 -1 48 36 -1 58 37 -1 38 51 1 38 54 1 39 40 1 40 43 1 41 42 1 41 44 1 42 45 1 43 48 1 44 49 1 46 50 1 46 54 1 47 55 1 51 56 1 52 56 1 52 57 1 53 55 1 53 57 1 54 58 1', '58 64 H 17.15 -11.09 H 15.85 -13.32 H 20.81 -9.25 C 22.87 -4.65 C 21.24 -4.64 C 19.61 -11.53 C 13.85 -14.15 C 18.36 -9.37 C 15.85 -9.37 O 23.28 -10.74 O 30.53 -9.23 O 14.64 -15.42 O 7.37 -10.33 O 7.38 -13.17 O 26.95 -12.78 O 29.35 -11.34 O 9.82 -14.49 O 24.50 -11.42 O 19.61 -5.84 C 18.35 -7.97 C 29.30 -8.55 C 15.34 -14.20 C 13.42 -10.80 C 17.12 -8.67 C 14.62 -10.07 C 23.28 -6.54 C 20.81 -10.80 C 17.12 -12.95 C 18.35 -12.25 C 23.28 -7.97 C 22.04 -10.07 C 9.70 -10.30 O 11.00 -10.95 O 24.45 -8.63 O 26.88 -8.59 O 12.24 -12.99 C 23.28 -9.34 C 19.58 -8.67 C 8.58 -11.04 C 8.58 -12.44 C 26.93 -11.38 C 28.13 -10.66 C 9.82 -13.09 C 25.70 -10.70 C 28.13 -9.26 C 20.81 -6.54 C 13.42 -12.25 C 11.00 -12.34 C 25.70 -9.30 C 22.04 -5.81 C 19.58 -10.07 C 17.12 -10.07 C 15.85 -12.25 C 20.81 -7.97 C 14.62 -12.95 C 18.35 -10.80 C 15.85 -10.80 C 22.04 -8.67 52 1 -2 53 2 -2 54 3 -1 50 4 -2 50 5 -1 51 6 -2 55 7 -1 56 8 -1 57 9 -1 10 37 2 11 21 1 12 22 1 39 13 -1 40 14 -1 41 15 -2 42 16 -1 43 17 -2 44 18 -1 46 19 -2 20 24 1 20 38 2 45 21 -2 55 22 -2 23 25 1 23 47 1 24 52 1 25 57 1 26 30 1 26 50 1 27 31 1 27 51 1 28 29 1 28 53 1 29 56 1 30 58 1 31 58 1 32 33 1 32 39 1 33 48 1 34 37 1 49 34 -2 35 45 1 35 49 1 47 36 -1 48 36 -1 58 37 -1 38 51 1 38 54 1 39 40 1 40 43 1 41 42 1 41 44 1 42 45 1 43 48 1 44 49 1 46 50 1 46 54 1 47 55 1 51 56 1 52 56 1 52 57 1 53 55 1 53 57 1 54 58 1', '58 64 H 17.15 -11.09 H 15.85 -13.32 H 20.81 -9.25 C:29 22.87 -4.65 C:25 21.24 -4.64 C:25 19.61 -11.53 C:13 13.85 -14.15 C:18 18.36 -9.37 C:16 15.85 -9.37 O 23.28 -10.74 O 30.53 -9.23 O 14.64 -15.42 O 7.37 -10.33 O 7.38 -13.17 O 26.95 -12.78 O 29.35 -11.34 O:33 9.82 -14.49 O 24.50 -11.42 O 19.61 -5.84 C:125 18.35 -7.97 C:62 29.30 -8.55 C:65 15.34 -14.20 C:26 13.42 -10.80 C:25 17.12 -8.67 C:39 14.62 -10.07 C:30 23.28 -6.54 C:29 20.81 -10.80 C:19 17.12 -12.95 C:33 18.35 -12.25 C:33 23.28 -7.97 C:28 22.04 -10.07 C:67 9.70 -10.30 O 11.00 -10.95 O 24.45 -8.63 O 26.88 -8.59 O 12.24 -12.99 C:179 23.28 -9.34 C:144 19.58 -8.67 C:70 8.58 -11.04 C:74 8.58 -12.44 C:79 26.93 -11.38 C:71 28.13 -10.66 C:73 9.82 -13.09 C:74 25.70 -10.70 C:78 28.13 -9.26 C:82 20.81 -6.54 C:83 13.42 -12.25 C:106 11.00 -12.34 C:96 25.70 -9.30 C:36 22.04 -5.81 C:43 19.58 -10.07 C:49 17.12 -10.07 C:48 15.85 -12.25 C:45 20.81 -7.97 C:44 14.62 -12.95 C:41 18.35 -10.80 C:38 15.85 -10.80 C:47 22.04 -8.67 52 1 -2 53 2 -2 54 3 -1 50 4 -2 50 5 -1 51 6 -2 55 7 -1 56 8 -1 57 9 -1 10 37 2 11 21 1 12 22 1 39 13 -1 40 14 -1 41 15 -2 42 16 -1 43 17 -2 44 18 -1 46 19 -2 20 24 1 20 38 2 45 21 -2 55 22 -2 23 25 1 23 47 1 24 52 1 25 57 1 26 30 1 26 50 1 27 31 1 27 51 1 28 29 1 28 53 1 29 56 1 30 58 1 31 58 1 32 33 1 32 39 1 33 48 1 34 37 1 49 34 -2 35 45 1 35 49 1 47 36 -1 48 36 -1 58 37 -1 38 51 1 38 54 1 39 40 1 40 43 1 41 42 1 41 44 1 42 45 1 43 48 1 44 49 1 46 50 1 46 54 1 47 55 1 51 56 1 52 56 1 52 57 1 53 55 1 53 57 1 54 58 1', 'C41H66O14', 782.454, 'M', 'ph_54_77_6', 1959, '', '', '1', 1, NULL, NULL),
(2506, 'Randiasaponin VII', '3-O-beta-D-glucopyranosyl ilexosapogenin A 28-beta-D-glucopyranosyl ester', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@:9]46[CH2:11][CH:12]=[C:13]2[C@@:14]([CH3:27])([CH2:15][CH2:16][C@@:17]3([C:28](=O)O[C@@H:201]1O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]1O)[CH2:22][CH2:21][C@:20]([CH3:29])([CH3:30])[C@@H:19](O)[C@@:18]23[H])[C@:8]4([CH3:26])[CH2:7][CH2:6][C@@:5]7([H])[C@:4]([CH3:24])([CH2:23]O)[C@@H:3](O[C@@H:101]5O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]5[OH:22])[CH2:2][CH2:1][C@:10]67[CH3:25]', '[H][C@]46CC=C2[C@@](C)(CC[C@@]3(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@](C)(C)[C@@H](O)[C@@]23[H])[C@]4(C)CC[C@@]7([H])[C@](C)(CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]67C', '[H][C@:49]46[CH2:25][CH:125]=[C:144]2[C@@:43]([CH3:25])([CH2:30][CH2:28][C@@:47]3([C:179](=O)O[C@@H:96]1O[C@H:78]([CH2:62]O)[C@@H:71](O)[C@H:79](O)[C@H:74]1O)[CH2:33][CH2:29][C@:36]([CH3:29])([CH3:25])[C@@H:82](O)[C@@:45]23[H])[C@:41]4([CH3:18])[CH2:33][CH2:19][C@@:48]7([H])[C@:44]([CH3:13])([CH2:65]O)[C@@H:84](O[C@@H:106]5O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:76]5[OH:33])[CH2:27][CH2:39][C@:38]67[CH3:16]', '60 66 H 17.10 -11.10 H 15.80 -13.34 H 20.77 -9.26 C:30 21.20 -4.64 C:29 22.83 -4.65 C:27 19.57 -11.55 C:24 13.80 -14.17 C:26 18.32 -9.38 C:25 15.80 -9.38 O 23.24 -10.75 O 30.51 -9.24 O 14.59 -15.44 O 7.32 -10.34 O 7.33 -13.19 O 26.92 -12.80 O 29.32 -11.35 O:22 9.77 -14.51 O 24.47 -11.44 O 19.57 -5.85 C:12 18.31 -7.98 C:206 29.27 -8.56 C:23 15.29 -14.22 C:2 13.37 -10.81 C:11 17.07 -8.68 C:1 14.57 -10.08 C:21 23.24 -6.55 C:15 20.77 -10.81 C:6 17.07 -12.97 C:7 18.31 -12.27 C:22 23.24 -7.98 C:16 22.00 -10.08 C:105 9.65 -10.31 O 10.95 -10.96 O 24.42 -8.64 O 26.85 -8.60 O 12.19 -13.01 C:28 23.24 -9.35 C:13 19.54 -8.68 C:104 8.53 -11.05 C:103 8.53 -12.46 C:203 26.90 -11.39 C:204 28.10 -10.67 C:102 9.77 -13.11 C:202 25.67 -10.71 C:205 28.10 -9.27 C:19 20.77 -6.55 C:3 13.37 -12.27 C:101 10.95 -12.36 C:201 25.67 -9.31 C:20 22.00 -5.82 C:14 19.54 -10.08 C:9 17.07 -10.08 C:5 15.80 -12.27 C:18 20.77 -7.98 C:4 14.57 -12.97 C:8 18.31 -10.81 C:10 15.80 -10.81 C:17 22.00 -8.68 C:106 9.65 -8.92 O 10.59 -8.07 52 1 -2 53 2 -2 54 3 -1 50 4 -1 50 5 -2 51 6 -2 55 7 -1 56 8 -1 57 9 -1 10 37 2 11 21 1 12 22 1 39 13 -2 40 14 -1 41 15 -2 42 16 -1 43 17 -2 44 18 -1 46 19 -2 20 24 1 20 38 2 45 21 -2 55 22 -2 23 25 1 23 47 1 24 52 1 25 57 1 26 30 1 26 50 1 27 31 1 27 51 1 28 29 1 28 53 1 29 56 1 30 58 1 31 58 1 32 33 1 32 39 1 33 48 1 34 37 1 49 34 -2 35 45 1 35 49 1 47 36 -1 48 36 -1 58 37 -1 38 51 1 38 54 1 39 40 1 40 43 1 41 42 1 41 44 1 42 45 1 43 48 1 44 49 1 46 50 1 46 54 1 47 55 1 51 56 1 52 56 1 52 57 1 53 55 1 53 57 1 54 58 1 32 59 -1 59 60 1', '60 66 H 17.10 -11.10 H 15.80 -13.34 H 20.77 -9.26 C 21.20 -4.64 C 22.83 -4.65 C 19.57 -11.55 C 13.80 -14.17 C 18.32 -9.38 C 15.80 -9.38 O 23.24 -10.75 O 30.51 -9.24 O 14.59 -15.44 O 7.32 -10.34 O 7.33 -13.19 O 26.92 -12.80 O 29.32 -11.35 O 9.77 -14.51 O 24.47 -11.44 O 19.57 -5.85 C 18.31 -7.98 C 29.27 -8.56 C 15.29 -14.22 C 13.37 -10.81 C 17.07 -8.68 C 14.57 -10.08 C 23.24 -6.55 C 20.77 -10.81 C 17.07 -12.97 C 18.31 -12.27 C 23.24 -7.98 C 22.00 -10.08 C 9.65 -10.31 O 10.95 -10.96 O 24.42 -8.64 O 26.85 -8.60 O 12.19 -13.01 C 23.24 -9.35 C 19.54 -8.68 C 8.53 -11.05 C 8.53 -12.46 C 26.90 -11.39 C 28.10 -10.67 C 9.77 -13.11 C 25.67 -10.71 C 28.10 -9.27 C 20.77 -6.55 C 13.37 -12.27 C 10.95 -12.36 C 25.67 -9.31 C 22.00 -5.82 C 19.54 -10.08 C 17.07 -10.08 C 15.80 -12.27 C 20.77 -7.98 C 14.57 -12.97 C 18.31 -10.81 C 15.80 -10.81 C 22.00 -8.68 C 9.65 -8.92 O 10.59 -8.07 52 1 -2 53 2 -2 54 3 -1 50 4 -1 50 5 -2 51 6 -2 55 7 -1 56 8 -1 57 9 -1 10 37 2 11 21 1 12 22 1 39 13 -2 40 14 -1 41 15 -2 42 16 -1 43 17 -2 44 18 -1 46 19 -2 20 24 1 20 38 2 45 21 -2 55 22 -2 23 25 1 23 47 1 24 52 1 25 57 1 26 30 1 26 50 1 27 31 1 27 51 1 28 29 1 28 53 1 29 56 1 30 58 1 31 58 1 32 33 1 32 39 1 33 48 1 34 37 1 49 34 -2 35 45 1 35 49 1 47 36 -1 48 36 -1 58 37 -1 38 51 1 38 54 1 39 40 1 40 43 1 41 42 1 41 44 1 42 45 1 43 48 1 44 49 1 46 50 1 46 54 1 47 55 1 51 56 1 52 56 1 52 57 1 53 55 1 53 57 1 54 58 1 32 59 -1 59 60 1', '60 66 H 17.10 -11.10 H 15.80 -13.34 H 20.77 -9.26 C:25 21.20 -4.64 C:29 22.83 -4.65 C:25 19.57 -11.55 C:13 13.80 -14.17 C:18 18.32 -9.38 C:16 15.80 -9.38 O 23.24 -10.75 O 30.51 -9.24 O 14.59 -15.44 O 7.32 -10.34 O 7.33 -13.19 O 26.92 -12.80 O 29.32 -11.35 O:33 9.77 -14.51 O 24.47 -11.44 O 19.57 -5.85 C:125 18.31 -7.98 C:62 29.27 -8.56 C:65 15.29 -14.22 C:27 13.37 -10.81 C:25 17.07 -8.68 C:39 14.57 -10.08 C:29 23.24 -6.55 C:30 20.77 -10.81 C:19 17.07 -12.97 C:33 18.31 -12.27 C:33 23.24 -7.98 C:28 22.00 -10.08 C:78 9.65 -10.31 O 10.95 -10.96 O 24.42 -8.64 O 26.85 -8.60 O 12.19 -13.01 C:179 23.24 -9.35 C:144 19.54 -8.68 C:72 8.53 -11.05 C:79 8.53 -12.46 C:79 26.90 -11.39 C:71 28.10 -10.67 C:76 9.77 -13.11 C:74 25.67 -10.71 C:78 28.10 -9.27 C:82 20.77 -6.55 C:84 13.37 -12.27 C:106 10.95 -12.36 C:96 25.67 -9.31 C:36 22.00 -5.82 C:43 19.54 -10.08 C:49 17.07 -10.08 C:48 15.80 -12.27 C:45 20.77 -7.98 C:44 14.57 -12.97 C:41 18.31 -10.81 C:38 15.80 -10.81 C:47 22.00 -8.68 C:63 9.65 -8.92 O 10.59 -8.07 52 1 -2 53 2 -2 54 3 -1 50 4 -1 50 5 -2 51 6 -2 55 7 -1 56 8 -1 57 9 -1 10 37 2 11 21 1 12 22 1 39 13 -2 40 14 -1 41 15 -2 42 16 -1 43 17 -2 44 18 -1 46 19 -2 20 24 1 20 38 2 45 21 -2 55 22 -2 23 25 1 23 47 1 24 52 1 25 57 1 26 30 1 26 50 1 27 31 1 27 51 1 28 29 1 28 53 1 29 56 1 30 58 1 31 58 1 32 33 1 32 39 1 33 48 1 34 37 1 49 34 -2 35 45 1 35 49 1 47 36 -1 48 36 -1 58 37 -1 38 51 1 38 54 1 39 40 1 40 43 1 41 42 1 41 44 1 42 45 1 43 48 1 44 49 1 46 50 1 46 54 1 47 55 1 51 56 1 52 56 1 52 57 1 53 55 1 53 57 1 54 58 1 32 59 -1 59 60 1', 'C42H68O15', 812.464, 'M', 'ph_54_77_7', 1959, '', '', '1', 1, NULL, NULL),
(2507, 'Glycoside  St-J1', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]15[CH2:19][C@@:20]([CH3:29])([CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O[C@@H:301]4O[C@H:305]([CH2:306]O[C@@H:401]3O[C@H:405]([CH2:406]O)[C@@H:404](O[C@@H:501]2O[C@@H:505]([CH3:506])[C@H:504](O)[C@@H:503](O)[C@H:502]2O)[C@H:403](O)[C@H:402]3O)[C@@H:304](O)[C@H:303](O)[C@H:302]4O)[CH2:16][CH2:15][C@:14]6([CH3:27])[C:13]5=[CH:12][CH2:11][C@@:9]%10([H])[C@@:8]6([CH3:26])[CH2:7][CH2:6][C@@:5]9([H])[C@@:4]([CH3:23])([CH3:24])[C@@H:3](O[C@@H:101]7O[C@H:105]([C:106](=O)O)[C@@H:104](O)[C@H:103](O)[C@H:102]7O[C@@H:201]8O[C@H:205]([CH2:206]O)[C@H:204](O)[C@H:203](O)[C@H:202]8O)[CH2:2][CH2:1][C@@:10]9%10[CH3:25]', '[H][C@@]15C[C@@](C)(C)CC[C@]1(C(=O)O[C@@H]4O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]6(C)C5=CC[C@@]%10([H])[C@@]6(C)CC[C@@]9([H])[C@@](C)(C)[C@@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)CC[C@@]9%10C', '[H][C@@:42]15[CH2:46][C@@:31]([CH3:33])([CH3:24])[CH2:34][CH2:33][C@:47]1([C:177](=O)O[C@@H:95]4O[C@H:78]([CH2:69]O[C@@H:104]3O[C@H:77]([CH2:61]O)[C@@H:78](O[C@@H:103]2O[C@@H:70]([CH3:18])[C@H:74](O)[C@@H:73](O)[C@H:72]2O)[C@H:77](O)[C@H:75]3O)[C@@H:71](O)[C@H:78](O)[C@H:74]4O)[CH2:24][CH2:28][C@:42]6([CH3:26])[C:144]5=[CH:123][CH2:24][C@@:48]%10([H])[C@@:40]6([CH3:18])[CH2:33][CH2:19][C@@:56]9([H])[C@@:40]([CH3:28])([CH3:17])[C@@H:89](O[C@@H:107]7O[C@H:75]([C:170](=O)O)[C@@H:73](O)[C@H:77](O)[C@H:84]7O[C@@H:105]8O[C@H:77]([CH2:61]O)[C@H:69](O)[C@H:77](O)[C@H:75]8O)[CH2:26][CH2:39][C@@:37]9%10[CH3:16]', '91 100 H 22.56 -5.28 H 17.58 -9.34 H 18.88 -7.11 C:506 22.63 -15.17 C:30 23.00 -0.67 C:29 24.63 -0.68 C:24 15.59 -10.17 C:23 17.07 -10.22 C:27 21.34 -7.55 C:26 20.09 -5.40 C:25 17.58 -5.40 O 10.17 -4.27 O 25.03 -6.78 O 6.75 -9.27 O 23.84 -13.07 O 12.59 -4.18 O 22.63 -17.97 O 25.05 -19.37 O 31.08 -4.65 O 9.32 -14.78 O 6.85 -13.48 O 31.10 -7.44 O 28.64 -3.26 O 27.48 -17.97 O 11.71 -13.31 O 29.90 -10.96 O 9.03 -6.40 O 29.90 -13.77 O 9.13 -9.18 C:12 20.08 -4.01 C:206 6.75 -10.67 C:406 25.05 -13.77 C:2 15.16 -6.82 C:11 18.85 -4.70 C:21 25.04 -2.57 C:1 16.35 -6.10 C:15 22.56 -6.82 C:6 18.85 -8.98 C:7 20.08 -8.27 C:22 25.04 -4.01 C:16 23.80 -6.10 C:306 28.68 -8.85 C:19 22.56 -2.57 O 27.48 -9.56 O 26.23 -4.68 O 25.05 -15.17 O 26.26 -11.66 O 9.18 -10.58 O 27.45 -6.76 O 13.97 -9.03 O 12.68 -6.96 O 27.48 -15.17 O 11.56 -10.50 C:106 11.40 -4.92 C:28 25.02 -5.38 C:13 21.32 -4.70 C:505 23.84 -15.87 C:504 23.84 -17.27 C:503 25.05 -17.97 C:303 29.87 -5.34 C:203 9.27 -13.39 C:204 7.99 -12.74 C:304 29.88 -6.74 C:302 28.65 -4.66 C:502 26.26 -17.27 C:202 10.42 -12.65 C:402 28.69 -11.66 C:104 10.26 -7.04 C:403 28.69 -13.07 C:103 10.26 -8.44 C:205 7.99 -11.33 C:405 26.26 -13.07 C:305 28.67 -7.45 C:3 15.16 -8.27 C:401 27.48 -10.96 C:301 27.44 -5.36 C:501 26.26 -15.87 C:201 10.42 -11.24 C:101 12.68 -8.36 C:105 11.40 -6.31 C:404 27.48 -13.77 C:102 11.56 -9.11 C:20 23.80 -1.84 C:4 16.35 -8.98 C:18 22.56 -4.01 C:14 21.32 -6.10 C:5 17.58 -8.27 C:9 18.85 -6.10 C:8 20.08 -6.82 C:10 17.58 -6.82 C:17 23.80 -4.70 85 1 -1 87 2 -2 88 3 -2 57 4 -2 83 5 -1 83 6 -2 84 7 -1 84 8 -2 86 9 -2 89 10 -1 90 11 -1 12 54 2 13 55 2 14 31 1 15 32 1 16 54 1 58 17 -1 59 18 -2 60 19 -1 61 20 -1 62 21 -1 63 22 -2 64 23 -2 65 24 -2 66 25 -2 67 26 -2 68 27 -2 69 28 -1 70 29 -1 30 34 1 30 56 2 71 31 -1 72 32 -1 33 36 1 33 74 1 34 88 1 35 40 1 35 83 1 36 90 1 37 41 1 37 86 1 38 39 1 38 87 1 39 89 1 40 91 1 41 91 1 42 44 1 73 42 -1 43 83 1 43 85 1 75 44 -1 45 55 1 76 45 -1 46 57 1 46 77 1 47 72 1 47 75 1 48 71 1 48 78 1 49 73 1 49 76 1 74 50 -1 79 50 -1 51 79 1 51 80 1 77 52 -1 81 52 -2 78 53 -1 82 53 -2 80 54 -1 91 55 -1 56 85 1 56 86 1 57 58 1 58 59 1 59 65 1 60 63 1 60 64 1 61 62 1 61 66 1 62 71 1 63 73 1 64 76 1 65 77 1 66 78 1 67 69 1 67 75 1 68 70 1 68 80 1 69 81 1 70 82 1 72 81 1 74 84 1 79 82 1 84 87 1 85 91 1 86 89 1 87 90 1 88 89 1 88 90 1', '91 100 H 22.56 -5.28 H 17.58 -9.34 H 18.88 -7.11 C 22.63 -15.17 C 23.00 -0.67 C 24.63 -0.68 C 15.59 -10.17 C 17.07 -10.22 C 21.34 -7.55 C 20.09 -5.40 C 17.58 -5.40 O 10.17 -4.27 O 25.03 -6.78 O 6.75 -9.27 O 23.84 -13.07 O 12.59 -4.18 O 22.63 -17.97 O 25.05 -19.37 O 31.08 -4.65 O 9.32 -14.78 O 6.85 -13.48 O 31.10 -7.44 O 28.64 -3.26 O 27.48 -17.97 O 11.71 -13.31 O 29.90 -10.96 O 9.03 -6.40 O 29.90 -13.77 O 9.13 -9.18 C 20.08 -4.01 C 6.75 -10.67 C 25.05 -13.77 C 15.16 -6.82 C 18.85 -4.70 C 25.04 -2.57 C 16.35 -6.10 C 22.56 -6.82 C 18.85 -8.98 C 20.08 -8.27 C 25.04 -4.01 C 23.80 -6.10 C 28.68 -8.85 C 22.56 -2.57 O 27.48 -9.56 O 26.23 -4.68 O 25.05 -15.17 O 26.26 -11.66 O 9.18 -10.58 O 27.45 -6.76 O 13.97 -9.03 O 12.68 -6.96 O 27.48 -15.17 O 11.56 -10.50 C 11.40 -4.92 C 25.02 -5.38 C 21.32 -4.70 C 23.84 -15.87 C 23.84 -17.27 C 25.05 -17.97 C 29.87 -5.34 C 9.27 -13.39 C 7.99 -12.74 C 29.88 -6.74 C 28.65 -4.66 C 26.26 -17.27 C 10.42 -12.65 C 28.69 -11.66 C 10.26 -7.04 C 28.69 -13.07 C 10.26 -8.44 C 7.99 -11.33 C 26.26 -13.07 C 28.67 -7.45 C 15.16 -8.27 C 27.48 -10.96 C 27.44 -5.36 C 26.26 -15.87 C 10.42 -11.24 C 12.68 -8.36 C 11.40 -6.31 C 27.48 -13.77 C 11.56 -9.11 C 23.80 -1.84 C 16.35 -8.98 C 22.56 -4.01 C 21.32 -6.10 C 17.58 -8.27 C 18.85 -6.10 C 20.08 -6.82 C 17.58 -6.82 C 23.80 -4.70 85 1 -1 87 2 -2 88 3 -2 57 4 -2 83 5 -1 83 6 -2 84 7 -1 84 8 -2 86 9 -2 89 10 -1 90 11 -1 12 54 2 13 55 2 14 31 1 15 32 1 16 54 1 58 17 -1 59 18 -2 60 19 -1 61 20 -1 62 21 -1 63 22 -2 64 23 -2 65 24 -2 66 25 -2 67 26 -2 68 27 -2 69 28 -1 70 29 -1 30 34 1 30 56 2 71 31 -1 72 32 -1 33 36 1 33 74 1 34 88 1 35 40 1 35 83 1 36 90 1 37 41 1 37 86 1 38 39 1 38 87 1 39 89 1 40 91 1 41 91 1 42 44 1 73 42 -1 43 83 1 43 85 1 75 44 -1 45 55 1 76 45 -1 46 57 1 46 77 1 47 72 1 47 75 1 48 71 1 48 78 1 49 73 1 49 76 1 74 50 -1 79 50 -1 51 79 1 51 80 1 77 52 -1 81 52 -2 78 53 -1 82 53 -2 80 54 -1 91 55 -1 56 85 1 56 86 1 57 58 1 58 59 1 59 65 1 60 63 1 60 64 1 61 62 1 61 66 1 62 71 1 63 73 1 64 76 1 65 77 1 66 78 1 67 69 1 67 75 1 68 70 1 68 80 1 69 81 1 70 82 1 72 81 1 74 84 1 79 82 1 84 87 1 85 91 1 86 89 1 87 90 1 88 89 1 88 90 1', '91 100 H 22.56 -5.28 H 17.58 -9.34 H 18.88 -7.11 C:18 22.63 -15.17 C:24 23.00 -0.67 C:33 24.63 -0.68 C:17 15.59 -10.17 C:28 17.07 -10.22 C:26 21.34 -7.55 C:18 20.09 -5.40 C:16 17.58 -5.40 O 10.17 -4.27 O 25.03 -6.78 O 6.75 -9.27 O 23.84 -13.07 O 12.59 -4.18 O 22.63 -17.97 O 25.05 -19.37 O 31.08 -4.65 O 9.32 -14.78 O 6.85 -13.48 O 31.10 -7.44 O 28.64 -3.26 O 27.48 -17.97 O 11.71 -13.31 O 29.90 -10.96 O 9.03 -6.40 O 29.90 -13.77 O 9.13 -9.18 C:123 20.08 -4.01 C:61 6.75 -10.67 C:61 25.05 -13.77 C:26 15.16 -6.82 C:24 18.85 -4.70 C:34 25.04 -2.57 C:39 16.35 -6.10 C:28 22.56 -6.82 C:19 18.85 -8.98 C:33 20.08 -8.27 C:33 25.04 -4.01 C:24 23.80 -6.10 C:69 28.68 -8.85 C:46 22.56 -2.57 O 27.48 -9.56 O 26.23 -4.68 O 25.05 -15.17 O 26.26 -11.66 O 9.18 -10.58 O 27.45 -6.76 O 13.97 -9.03 O 12.68 -6.96 O 27.48 -15.17 O 11.56 -10.50 C:170 11.40 -4.92 C:177 25.02 -5.38 C:144 21.32 -4.70 C:70 23.84 -15.87 C:74 23.84 -17.27 C:73 25.05 -17.97 C:78 29.87 -5.34 C:77 9.27 -13.39 C:69 7.99 -12.74 C:71 29.88 -6.74 C:74 28.65 -4.66 C:72 26.26 -17.27 C:75 10.42 -12.65 C:75 28.69 -11.66 C:73 10.26 -7.04 C:77 28.69 -13.07 C:77 10.26 -8.44 C:77 7.99 -11.33 C:77 26.26 -13.07 C:78 28.67 -7.45 C:89 15.16 -8.27 C:104 27.48 -10.96 C:95 27.44 -5.36 C:103 26.26 -15.87 C:105 10.42 -11.24 C:107 12.68 -8.36 C:75 11.40 -6.31 C:78 27.48 -13.77 C:84 11.56 -9.11 C:31 23.80 -1.84 C:40 16.35 -8.98 C:42 22.56 -4.01 C:42 21.32 -6.10 C:56 17.58 -8.27 C:48 18.85 -6.10 C:40 20.08 -6.82 C:37 17.58 -6.82 C:47 23.80 -4.70 85 1 -1 87 2 -2 88 3 -2 57 4 -2 83 5 -1 83 6 -2 84 7 -1 84 8 -2 86 9 -2 89 10 -1 90 11 -1 12 54 2 13 55 2 14 31 1 15 32 1 16 54 1 58 17 -1 59 18 -2 60 19 -1 61 20 -1 62 21 -1 63 22 -2 64 23 -2 65 24 -2 66 25 -2 67 26 -2 68 27 -2 69 28 -1 70 29 -1 30 34 1 30 56 2 71 31 -1 72 32 -1 33 36 1 33 74 1 34 88 1 35 40 1 35 83 1 36 90 1 37 41 1 37 86 1 38 39 1 38 87 1 39 89 1 40 91 1 41 91 1 42 44 1 73 42 -1 43 83 1 43 85 1 75 44 -1 45 55 1 76 45 -1 46 57 1 46 77 1 47 72 1 47 75 1 48 71 1 48 78 1 49 73 1 49 76 1 74 50 -1 79 50 -1 51 79 1 51 80 1 77 52 -1 81 52 -2 78 53 -1 82 53 -2 80 54 -1 91 55 -1 56 85 1 56 86 1 57 58 1 58 59 1 59 65 1 60 63 1 60 64 1 61 62 1 61 66 1 62 71 1 63 73 1 64 76 1 65 77 1 66 78 1 67 69 1 67 75 1 68 70 1 68 80 1 69 81 1 70 82 1 72 81 1 74 84 1 79 82 1 84 87 1 85 91 1 86 89 1 87 90 1 88 89 1 88 90 1', 'C60H96O28', 1264.65, 'P', 'CNC_2004_35_11', 2115, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(2508, 'Glycoside St-K1', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]15[CH2:19][C@@:20]([CH3:29])([CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O[C@@H:401]4O[C@H:405]([CH2:406]O[C@@H:501]3O[C@H:505]([CH2:506]O)[C@@H:504](O[C@@H:601]2O[C@@H:605]([CH3:606])[C@H:604](O)[C@@H:603](O)[C@H:602]2O)[C@H:503](O)[C@H:502]3O)[C@@H:404](O)[C@H:403](O)[C@H:402]4O)[CH2:16][CH2:15][C@:14]6([CH3:27])[C:13]5=[CH:12][CH2:11][C@@:9]%11([H])[C@@:8]6([CH3:26])[CH2:7][CH2:6][C@@:5]%10([H])[C@@:4]([CH3:23])([CH3:24])[C@@H:3](O[C@@H:101]8O[C@H:105]([C:106](=O)O)[C@@H:104](O[C@@H:301]7O[C@@H:304]([CH2:305]O)[C@H:303](O)[C@H:302]7O)[C@H:103](O)[C@H:102]8O[C@@H:201]9O[C@H:205]([CH2:206]O)[C@H:204](O)[C@H:203](O)[C@H:202]9O)[CH2:2][CH2:1][C@@:10]%10%11[CH3:25]', '[H][C@@]15C[C@@](C)(C)CC[C@]1(C(=O)O[C@@H]4O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]6(C)C5=CC[C@@]%11([H])[C@@]6(C)CC[C@@]%10([H])[C@@](C)(C)[C@@H](O[C@@H]8O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]8O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)CC[C@@]%10%11C', '[H][C@@:42]15[CH2:46][C@@:31]([CH3:33])([CH3:24])[CH2:34][CH2:33][C@:47]1([C:177](=O)O[C@@H:96]4O[C@H:78]([CH2:69]O[C@@H:105]3O[C@H:77]([CH2:62]O)[C@@H:78](O[C@@H:103]2O[C@@H:70]([CH3:18])[C@H:74](O)[C@@H:73](O)[C@H:73]2O)[C@H:76](O)[C@H:75]3O)[C@@H:71](O)[C@H:79](O)[C@H:74]4O)[CH2:24][CH2:28][C@:42]6([CH3:26])[C:144]5=[CH:123][CH2:24][C@@:48]%11([H])[C@@:40]6([CH3:18])[CH2:33][CH2:19][C@@:56]%10([H])[C@@:40]([CH3:28])([CH3:17])[C@@H:89](O[C@@H:105]8O[C@H:77]([C:170](=O)O)[C@@H:76](O[C@@H:109]7O[C@@H:87]([CH2:63]O)[C@H:79](O)[C@H:83]7O)[C@H:76](O)[C@H:83]8O[C@@H:107]9O[C@H:77]([CH2:63]O)[C@H:70](O)[C@H:75](O)[C@H:74]9O)[CH2:27][CH2:38][C@@:37]%10%11[CH3:16]', '100 110 H 23.80 -5.28 H 18.80 -9.34 H 20.10 -7.11 C:606 23.87 -15.16 C:30 24.24 -0.67 C:29 25.88 -0.68 C:24 16.82 -10.17 C:23 18.29 -10.22 C:27 22.56 -7.55 C:26 21.31 -5.40 C:25 18.80 -5.40 O 11.40 -4.27 O 26.28 -6.78 O 6.78 -11.39 O 5.78 -10.45 O 25.09 -13.07 O 13.82 -4.18 O 23.87 -17.96 O 26.30 -19.36 O 10.55 -14.77 O 32.33 -4.65 O 8.08 -13.48 O 5.50 -7.67 O 32.35 -7.44 O 29.89 -3.26 O 31.15 -10.96 O 28.73 -17.96 O 12.94 -13.31 O 7.42 -5.31 O 31.15 -13.77 O 10.36 -9.18 C:12 21.30 -4.01 C:206 7.98 -10.67 C:305 7.16 -10.23 C:506 26.30 -13.77 C:2 16.39 -6.82 C:11 20.07 -4.70 C:21 26.29 -2.57 C:1 17.57 -6.10 C:15 23.80 -6.82 C:6 20.07 -8.98 C:7 21.30 -8.27 C:22 26.29 -4.01 C:16 25.05 -6.10 C:406 29.93 -8.85 C:19 23.80 -2.57 O 28.73 -9.56 O 27.48 -4.68 O 26.30 -15.16 O 27.51 -11.66 O 10.41 -10.58 O 9.01 -8.56 O 28.70 -6.76 O 15.20 -9.03 O 13.91 -6.96 O 28.73 -15.16 O 12.79 -10.50 O 10.26 -6.40 C:106 12.63 -4.92 C:28 26.27 -5.38 C:13 22.54 -4.70 C:605 25.09 -15.86 C:604 25.09 -17.26 C:603 26.30 -17.96 C:203 10.50 -13.39 C:403 31.12 -5.34 C:204 9.22 -12.74 C:303 6.90 -7.75 C:404 31.13 -6.74 C:402 29.90 -4.66 C:502 29.94 -11.66 C:602 27.51 -17.26 C:202 11.65 -12.65 C:302 7.78 -6.66 C:503 29.94 -13.07 C:103 11.49 -8.44 C:205 9.22 -11.33 C:304 7.66 -8.92 C:505 27.51 -13.07 C:405 29.92 -7.45 C:3 16.39 -8.27 C:501 28.73 -10.96 C:401 28.69 -5.36 C:601 27.51 -15.86 C:201 11.65 -11.24 C:301 9.09 -7.16 C:101 13.91 -8.36 C:105 12.63 -6.31 C:504 28.73 -13.77 C:102 12.79 -9.11 C:104 11.49 -7.04 C:20 25.05 -1.84 C:4 17.57 -8.98 C:18 23.80 -4.01 C:14 22.54 -6.10 C:5 18.80 -8.27 C:9 20.07 -6.10 C:8 21.30 -6.82 C:10 18.80 -6.82 C:17 25.05 -4.70 94 1 -1 96 2 -2 97 3 -2 62 4 -2 92 5 -1 92 6 -2 93 7 -1 93 8 -2 95 9 -2 98 10 -1 99 11 -1 12 59 2 13 60 2 14 33 1 15 34 1 16 35 1 17 59 1 63 18 -1 64 19 -2 65 20 -1 66 21 -1 67 22 -1 68 23 -2 69 24 -2 70 25 -2 71 26 -2 72 27 -2 73 28 -2 74 29 -1 75 30 -1 76 31 -1 32 37 1 32 61 2 77 33 -1 78 34 -1 79 35 -1 36 39 1 36 81 1 37 97 1 38 43 1 38 92 1 39 99 1 40 44 1 40 95 1 41 42 1 41 96 1 42 98 1 43 100 1 44 100 1 45 47 1 80 45 -1 46 92 1 46 94 1 82 47 -1 48 60 1 83 48 -1 49 62 1 49 84 1 50 79 1 50 82 1 51 77 1 51 85 1 52 78 1 52 86 1 53 80 1 53 83 1 81 54 -1 87 54 -1 55 87 1 55 88 1 84 56 -1 89 56 -2 85 57 -1 90 57 -2 86 58 -2 91 58 -2 88 59 -1 100 60 -1 61 94 1 61 95 1 62 63 1 63 64 1 64 72 1 65 67 1 65 73 1 66 69 1 66 70 1 67 77 1 68 74 1 68 78 1 69 80 1 70 83 1 71 75 1 71 82 1 72 84 1 73 85 1 74 86 1 75 89 1 76 90 1 76 91 1 79 89 1 81 93 1 87 90 1 88 91 1 93 96 1 94 100 1 95 98 1 96 99 1 97 98 1 97 99 1', '100 110 H 23.80 -5.28 H 18.80 -9.34 H 20.10 -7.11 C 23.87 -15.16 C 24.24 -0.67 C 25.88 -0.68 C 16.82 -10.17 C 18.29 -10.22 C 22.56 -7.55 C 21.31 -5.40 C 18.80 -5.40 O 11.40 -4.27 O 26.28 -6.78 O 6.78 -11.39 O 5.78 -10.45 O 25.09 -13.07 O 13.82 -4.18 O 23.87 -17.96 O 26.30 -19.36 O 10.55 -14.77 O 32.33 -4.65 O 8.08 -13.48 O 5.50 -7.67 O 32.35 -7.44 O 29.89 -3.26 O 31.15 -10.96 O 28.73 -17.96 O 12.94 -13.31 O 7.42 -5.31 O 31.15 -13.77 O 10.36 -9.18 C 21.30 -4.01 C 7.98 -10.67 C 7.16 -10.23 C 26.30 -13.77 C 16.39 -6.82 C 20.07 -4.70 C 26.29 -2.57 C 17.57 -6.10 C 23.80 -6.82 C 20.07 -8.98 C 21.30 -8.27 C 26.29 -4.01 C 25.05 -6.10 C 29.93 -8.85 C 23.80 -2.57 O 28.73 -9.56 O 27.48 -4.68 O 26.30 -15.16 O 27.51 -11.66 O 10.41 -10.58 O 9.01 -8.56 O 28.70 -6.76 O 15.20 -9.03 O 13.91 -6.96 O 28.73 -15.16 O 12.79 -10.50 O 10.26 -6.40 C 12.63 -4.92 C 26.27 -5.38 C 22.54 -4.70 C 25.09 -15.86 C 25.09 -17.26 C 26.30 -17.96 C 10.50 -13.39 C 31.12 -5.34 C 9.22 -12.74 C 6.90 -7.75 C 31.13 -6.74 C 29.90 -4.66 C 29.94 -11.66 C 27.51 -17.26 C 11.65 -12.65 C 7.78 -6.66 C 29.94 -13.07 C 11.49 -8.44 C 9.22 -11.33 C 7.66 -8.92 C 27.51 -13.07 C 29.92 -7.45 C 16.39 -8.27 C 28.73 -10.96 C 28.69 -5.36 C 27.51 -15.86 C 11.65 -11.24 C 9.09 -7.16 C 13.91 -8.36 C 12.63 -6.31 C 28.73 -13.77 C 12.79 -9.11 C 11.49 -7.04 C 25.05 -1.84 C 17.57 -8.98 C 23.80 -4.01 C 22.54 -6.10 C 18.80 -8.27 C 20.07 -6.10 C 21.30 -6.82 C 18.80 -6.82 C 25.05 -4.70 94 1 -1 96 2 -2 97 3 -2 62 4 -2 92 5 -1 92 6 -2 93 7 -1 93 8 -2 95 9 -2 98 10 -1 99 11 -1 12 59 2 13 60 2 14 33 1 15 34 1 16 35 1 17 59 1 63 18 -1 64 19 -2 65 20 -1 66 21 -1 67 22 -1 68 23 -2 69 24 -2 70 25 -2 71 26 -2 72 27 -2 73 28 -2 74 29 -1 75 30 -1 76 31 -1 32 37 1 32 61 2 77 33 -1 78 34 -1 79 35 -1 36 39 1 36 81 1 37 97 1 38 43 1 38 92 1 39 99 1 40 44 1 40 95 1 41 42 1 41 96 1 42 98 1 43 100 1 44 100 1 45 47 1 80 45 -1 46 92 1 46 94 1 82 47 -1 48 60 1 83 48 -1 49 62 1 49 84 1 50 79 1 50 82 1 51 77 1 51 85 1 52 78 1 52 86 1 53 80 1 53 83 1 81 54 -1 87 54 -1 55 87 1 55 88 1 84 56 -1 89 56 -2 85 57 -1 90 57 -2 86 58 -2 91 58 -2 88 59 -1 100 60 -1 61 94 1 61 95 1 62 63 1 63 64 1 64 72 1 65 67 1 65 73 1 66 69 1 66 70 1 67 77 1 68 74 1 68 78 1 69 80 1 70 83 1 71 75 1 71 82 1 72 84 1 73 85 1 74 86 1 75 89 1 76 90 1 76 91 1 79 89 1 81 93 1 87 90 1 88 91 1 93 96 1 94 100 1 95 98 1 96 99 1 97 98 1 97 99 1', '100 110 H 23.80 -5.28 H 18.80 -9.34 H 20.10 -7.11 C:18 23.87 -15.16 C:24 24.24 -0.67 C:33 25.88 -0.68 C:17 16.82 -10.17 C:28 18.29 -10.22 C:26 22.56 -7.55 C:18 21.31 -5.40 C:16 18.80 -5.40 O 11.40 -4.27 O 26.28 -6.78 O 6.78 -11.39 O 5.78 -10.45 O 25.09 -13.07 O 13.82 -4.18 O 23.87 -17.96 O 26.30 -19.36 O 10.55 -14.77 O 32.33 -4.65 O 8.08 -13.48 O 5.50 -7.67 O 32.35 -7.44 O 29.89 -3.26 O 31.15 -10.96 O 28.73 -17.96 O 12.94 -13.31 O 7.42 -5.31 O 31.15 -13.77 O 10.36 -9.18 C:123 21.30 -4.01 C:63 7.98 -10.67 C:63 7.16 -10.23 C:62 26.30 -13.77 C:27 16.39 -6.82 C:24 20.07 -4.70 C:34 26.29 -2.57 C:38 17.57 -6.10 C:28 23.80 -6.82 C:19 20.07 -8.98 C:33 21.30 -8.27 C:33 26.29 -4.01 C:24 25.05 -6.10 C:69 29.93 -8.85 C:46 23.80 -2.57 O 28.73 -9.56 O 27.48 -4.68 O 26.30 -15.16 O 27.51 -11.66 O 10.41 -10.58 O 9.01 -8.56 O 28.70 -6.76 O 15.20 -9.03 O 13.91 -6.96 O 28.73 -15.16 O 12.79 -10.50 O 10.26 -6.40 C:170 12.63 -4.92 C:177 26.27 -5.38 C:144 22.54 -4.70 C:70 25.09 -15.86 C:74 25.09 -17.26 C:73 26.30 -17.96 C:75 10.50 -13.39 C:79 31.12 -5.34 C:70 9.22 -12.74 C:79 6.90 -7.75 C:71 31.13 -6.74 C:74 29.90 -4.66 C:75 29.94 -11.66 C:73 27.51 -17.26 C:74 11.65 -12.65 C:83 7.78 -6.66 C:76 29.94 -13.07 C:76 11.49 -8.44 C:77 9.22 -11.33 C:87 7.66 -8.92 C:77 27.51 -13.07 C:78 29.92 -7.45 C:89 16.39 -8.27 C:105 28.73 -10.96 C:96 28.69 -5.36 C:103 27.51 -15.86 C:107 11.65 -11.24 C:109 9.09 -7.16 C:105 13.91 -8.36 C:77 12.63 -6.31 C:78 28.73 -13.77 C:83 12.79 -9.11 C:76 11.49 -7.04 C:31 25.05 -1.84 C:40 17.57 -8.98 C:42 23.80 -4.01 C:42 22.54 -6.10 C:56 18.80 -8.27 C:48 20.07 -6.10 C:40 21.30 -6.82 C:37 18.80 -6.82 C:47 25.05 -4.70 94 1 -1 96 2 -2 97 3 -2 62 4 -2 92 5 -1 92 6 -2 93 7 -1 93 8 -2 95 9 -2 98 10 -1 99 11 -1 12 59 2 13 60 2 14 33 1 15 34 1 16 35 1 17 59 1 63 18 -1 64 19 -2 65 20 -1 66 21 -1 67 22 -1 68 23 -2 69 24 -2 70 25 -2 71 26 -2 72 27 -2 73 28 -2 74 29 -1 75 30 -1 76 31 -1 32 37 1 32 61 2 77 33 -1 78 34 -1 79 35 -1 36 39 1 36 81 1 37 97 1 38 43 1 38 92 1 39 99 1 40 44 1 40 95 1 41 42 1 41 96 1 42 98 1 43 100 1 44 100 1 45 47 1 80 45 -1 46 92 1 46 94 1 82 47 -1 48 60 1 83 48 -1 49 62 1 49 84 1 50 79 1 50 82 1 51 77 1 51 85 1 52 78 1 52 86 1 53 80 1 53 83 1 81 54 -1 87 54 -1 55 87 1 55 88 1 84 56 -1 89 56 -2 85 57 -1 90 57 -2 86 58 -2 91 58 -2 88 59 -1 100 60 -1 61 94 1 61 95 1 62 63 1 63 64 1 64 72 1 65 67 1 65 73 1 66 69 1 66 70 1 67 77 1 68 74 1 68 78 1 69 80 1 70 83 1 71 75 1 71 82 1 72 84 1 73 85 1 74 86 1 75 89 1 76 90 1 76 91 1 79 89 1 81 93 1 87 90 1 88 91 1 93 96 1 94 100 1 95 98 1 96 99 1 97 98 1 97 99 1', 'C65H104O32', 1396.7, 'P', 'CNC_2004_35_12', 2115, '', '', '1', 1, NULL, NULL),
(2509, '', '2h,3h,15a,21h-olean-12-ene-2,3,15,21-tetrol', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@@:20]([CH3:29])([CH3:30])[C@@H:21](O)[CH2:22][C@:17]1([CH3:28])[CH2:16][C@H:15](O)[C@:14]3([CH3:27])[C:13]2=[CH:12][CH2:11][C@@:9]5([H])[C@@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]4([H])[C@@:4]([CH3:23])([CH3:24])[C@@H:3](O)[C@@H:2](O)[CH2:1][C@@:10]45[CH3:25]', '[H][C@@]12C[C@@](C)(C)[C@@H](O)C[C@]1(C)C[C@H](O)[C@]3(C)C2=CC[C@@]5([H])[C@@]3(C)CC[C@@]4([H])[C@@](C)(C)[C@@H](O)[C@@H](O)C[C@@]45C', '[H][C@@:46]12[CH2:49][C@@:33]([CH3:33])([CH3:25])[C@@H:79](O)[CH2:43][C@:37]1([CH3:19])[CH2:36][C@H:67](O)[C@:43]3([CH3:27])[C:142]2=[CH:123][CH2:24][C@@:47]5([H])[C@@:41]3([CH3:17])[CH2:32][CH2:18][C@@:55]4([H])[C@@:40]([CH3:30])([CH3:17])[C@@H:78](O)[C@@H:71](O)[CH2:44][C@@:38]45[CH3:16]', '37 41 H 17.33 -7.89 H 12.35 -11.96 H 13.66 -9.73 C:30 17.76 -3.29 C:29 19.38 -3.30 C:24 10.36 -12.78 C:23 11.84 -12.83 C:28 18.55 -5.87 C:27 16.12 -10.17 C:26 14.87 -8.02 C:25 12.35 -8.02 C:12 14.86 -6.62 C:11 13.63 -7.31 C:21 19.79 -5.19 C:22 19.79 -6.62 C:16 18.55 -8.72 C:6 13.63 -11.59 C:15 17.33 -9.44 C:7 14.86 -10.89 C:2 9.93 -9.44 C:19 17.33 -5.19 C:13 16.10 -7.31 C:3 9.93 -10.89 C:1 11.12 -8.72 C:20 18.55 -4.46 C:4 11.12 -11.59 C:18 17.33 -6.62 C:17 18.55 -7.31 C:5 12.35 -10.89 C:9 13.63 -8.72 C:14 16.10 -8.72 C:8 14.86 -9.44 C:10 12.35 -9.44 O 21.00 -4.50 O 17.33 -10.84 O 8.73 -8.73 O 8.75 -11.64 27 1 -1 29 2 -2 30 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 28 8 -1 31 9 -2 32 10 -1 33 11 -1 12 13 1 12 22 2 13 30 1 14 15 1 14 25 1 15 28 1 16 18 1 16 28 1 17 19 1 17 29 1 18 31 1 19 32 1 20 23 1 20 24 1 21 25 1 21 27 1 22 27 1 22 31 1 23 26 1 24 33 1 26 29 1 27 28 1 29 33 1 30 32 1 30 33 1 31 32 1 14 34 -1 18 35 -2 20 36 -1 23 37 -1', '37 41 H 17.33 -7.89 H 12.35 -11.96 H 13.66 -9.73 C 17.76 -3.29 C 19.38 -3.30 C 10.36 -12.78 C 11.84 -12.83 C 18.55 -5.87 C 16.12 -10.17 C 14.87 -8.02 C 12.35 -8.02 C 14.86 -6.62 C 13.63 -7.31 C 19.79 -5.19 C 19.79 -6.62 C 18.55 -8.72 C 13.63 -11.59 C 17.33 -9.44 C 14.86 -10.89 C 9.93 -9.44 C 17.33 -5.19 C 16.10 -7.31 C 9.93 -10.89 C 11.12 -8.72 C 18.55 -4.46 C 11.12 -11.59 C 17.33 -6.62 C 18.55 -7.31 C 12.35 -10.89 C 13.63 -8.72 C 16.10 -8.72 C 14.86 -9.44 C 12.35 -9.44 O 21.00 -4.50 O 17.33 -10.84 O 8.73 -8.73 O 8.75 -11.64 27 1 -1 29 2 -2 30 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 28 8 -1 31 9 -2 32 10 -1 33 11 -1 12 13 1 12 22 2 13 30 1 14 15 1 14 25 1 15 28 1 16 18 1 16 28 1 17 19 1 17 29 1 18 31 1 19 32 1 20 23 1 20 24 1 21 25 1 21 27 1 22 27 1 22 31 1 23 26 1 24 33 1 26 29 1 27 28 1 29 33 1 30 32 1 30 33 1 31 32 1 14 34 -1 18 35 -2 20 36 -1 23 37 -1', '37 41 H 17.33 -7.89 H 12.35 -11.96 H 13.66 -9.73 C:25 17.76 -3.29 C:33 19.38 -3.30 C:17 10.36 -12.78 C:30 11.84 -12.83 C:19 18.55 -5.87 C:27 16.12 -10.17 C:17 14.87 -8.02 C:16 12.35 -8.02 C:123 14.86 -6.62 C:24 13.63 -7.31 C:79 19.79 -5.19 C:43 19.79 -6.62 C:36 18.55 -8.72 C:18 13.63 -11.59 C:67 17.33 -9.44 C:32 14.86 -10.89 C:71 9.93 -9.44 C:49 17.33 -5.19 C:142 16.10 -7.31 C:78 9.93 -10.89 C:44 11.12 -8.72 C:33 18.55 -4.46 C:40 11.12 -11.59 C:46 17.33 -6.62 C:37 18.55 -7.31 C:55 12.35 -10.89 C:47 13.63 -8.72 C:43 16.10 -8.72 C:41 14.86 -9.44 C:38 12.35 -9.44 O 21.00 -4.50 O 17.33 -10.84 O 8.73 -8.73 O 8.75 -11.64 27 1 -1 29 2 -2 30 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 28 8 -1 31 9 -2 32 10 -1 33 11 -1 12 13 1 12 22 2 13 30 1 14 15 1 14 25 1 15 28 1 16 18 1 16 28 1 17 19 1 17 29 1 18 31 1 19 32 1 20 23 1 20 24 1 21 25 1 21 27 1 22 27 1 22 31 1 23 26 1 24 33 1 26 29 1 27 28 1 29 33 1 30 32 1 30 33 1 31 32 1 14 34 -1 18 35 -2 20 36 -1 23 37 -1', 'C30H50O4', 474.342, 'C', 'Fito_2005_173_1', 2296, '', '', '1', 1, NULL, NULL),
(2510, '', '29-( glucopyranosyloxy)-2 ,3 ,23-trihydroxyolean-12-en-28-oic acid ( (2 ,3 ,4 ,29 )-29-( - -glucopyranosyloxy)-2,3,23-trihydroxyolean-12-en-28-oic aci', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]23[CH2:19][C@:20]([CH3:30])([CH2:29]O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[CH2:21][CH2:22][C@:17]2([C:28](=O)O)[CH2:16][CH2:15][C@:14]4([CH3:27])[C:13]3=[CH:12][CH2:11][C@@:9]5([H])[C@@:8]4([CH3:26])[CH2:7][CH2:6][C@@:5]6([H])[C@:4]([CH3:24])([CH2:23]O)[C@@H:3](O)[C@H:2](O)[CH2:1][C@:10]56[CH3:25]', '[H][C@@]23C[C@](C)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@]2(C(=O)O)CC[C@]4(C)C3=CC[C@@]5([H])[C@@]4(C)CC[C@@]6([H])[C@](C)(CO)[C@@H](O)[C@H](O)C[C@]56C', '[H][C@@:41]23[CH2:41][C@:36]([CH3:20])([CH2:82]O[C@@H:106]1O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:75]1O)[CH2:29][CH2:32][C@:47]2([C:180](=O)O)[CH2:24][CH2:28][C@:42]4([CH3:26])[C:145]3=[CH:123][CH2:24][C@@:48]5([H])[C@@:40]4([CH3:18])[CH2:33][CH2:19][C@@:48]6([H])[C@:44]([CH3:14])([CH2:67]O)[C@@H:78](O)[C@H:69](O)[CH2:48][C@:38]56[CH3:17]', '50 55 H 14.94 -9.68 H 11.27 -11.53 H 9.96 -13.76 C:30 15.37 -5.08 C:27 13.73 -11.97 C:24 7.97 -14.58 C:26 12.49 -9.81 C:25 9.96 -9.81 O 18.58 -9.08 O 23.30 -3.87 O 8.75 -15.84 O 17.41 -11.18 O 6.34 -10.52 O 18.39 -0.24 O 21.20 -0.24 O 16.99 -2.66 O 6.35 -13.43 C:12 12.48 -8.42 C:106 22.60 -2.66 C:23 9.45 -14.63 C:11 11.24 -9.11 C:21 17.41 -6.98 C:15 14.94 -11.24 C:6 11.24 -13.39 C:7 12.48 -12.69 C:22 17.41 -8.42 C:16 16.17 -10.51 C:29 17.00 -5.09 C:1 8.73 -10.51 C:19 14.94 -6.98 O 18.39 -5.09 O 20.50 -3.87 C:28 17.39 -9.78 C:13 13.71 -9.11 C:2 7.54 -11.24 C:103 19.09 -1.45 C:104 20.50 -1.45 C:102 18.39 -2.66 C:3 7.54 -12.69 C:105 21.20 -2.66 C:101 19.09 -3.87 C:20 16.17 -6.25 C:18 14.94 -8.42 C:14 13.71 -10.51 C:9 11.24 -10.51 C:5 9.96 -12.69 C:4 8.73 -13.39 C:8 12.48 -11.24 C:10 9.96 -11.24 C:17 16.17 -9.11 43 1 -1 45 2 -2 46 3 -2 42 4 -1 44 5 -2 47 6 -1 48 7 -1 49 8 -1 9 33 2 10 19 1 11 20 1 12 33 1 35 13 -2 36 14 -1 37 15 -2 38 16 -2 39 17 -1 18 21 1 18 34 2 40 19 -1 47 20 -2 21 45 1 22 26 1 22 42 1 23 27 1 23 44 1 24 25 1 24 46 1 25 48 1 26 50 1 27 50 1 28 31 1 42 28 -2 29 35 1 29 49 1 30 42 1 30 43 1 41 31 -1 32 40 1 32 41 1 50 33 -1 34 43 1 34 44 1 35 39 1 36 37 1 36 38 1 37 40 1 38 41 1 39 47 1 43 50 1 44 48 1 45 48 1 45 49 1 46 47 1 46 49 1', '50 55 H 14.94 -9.68 H 11.27 -11.53 H 9.96 -13.76 C 15.37 -5.08 C 13.73 -11.97 C 7.97 -14.58 C 12.49 -9.81 C 9.96 -9.81 O 18.58 -9.08 O 23.30 -3.87 O 8.75 -15.84 O 17.41 -11.18 O 6.34 -10.52 O 18.39 -0.24 O 21.20 -0.24 O 16.99 -2.66 O 6.35 -13.43 C 12.48 -8.42 C 22.60 -2.66 C 9.45 -14.63 C 11.24 -9.11 C 17.41 -6.98 C 14.94 -11.24 C 11.24 -13.39 C 12.48 -12.69 C 17.41 -8.42 C 16.17 -10.51 C 17.00 -5.09 C 8.73 -10.51 C 14.94 -6.98 O 18.39 -5.09 O 20.50 -3.87 C 17.39 -9.78 C 13.71 -9.11 C 7.54 -11.24 C 19.09 -1.45 C 20.50 -1.45 C 18.39 -2.66 C 7.54 -12.69 C 21.20 -2.66 C 19.09 -3.87 C 16.17 -6.25 C 14.94 -8.42 C 13.71 -10.51 C 11.24 -10.51 C 9.96 -12.69 C 8.73 -13.39 C 12.48 -11.24 C 9.96 -11.24 C 16.17 -9.11 43 1 -1 45 2 -2 46 3 -2 42 4 -1 44 5 -2 47 6 -1 48 7 -1 49 8 -1 9 33 2 10 19 1 11 20 1 12 33 1 35 13 -2 36 14 -1 37 15 -2 38 16 -2 39 17 -1 18 21 1 18 34 2 40 19 -1 47 20 -2 21 45 1 22 26 1 22 42 1 23 27 1 23 44 1 24 25 1 24 46 1 25 48 1 26 50 1 27 50 1 28 31 1 42 28 -2 29 35 1 29 49 1 30 42 1 30 43 1 41 31 -1 32 40 1 32 41 1 50 33 -1 34 43 1 34 44 1 35 39 1 36 37 1 36 38 1 37 40 1 38 41 1 39 47 1 43 50 1 44 48 1 45 48 1 45 49 1 46 47 1 46 49 1', '50 55 H 14.94 -9.68 H 11.27 -11.53 H 9.96 -13.76 C:20 15.37 -5.08 C:26 13.73 -11.97 C:14 7.97 -14.58 C:18 12.49 -9.81 C:17 9.96 -9.81 O 18.58 -9.08 O 23.30 -3.87 O 8.75 -15.84 O 17.41 -11.18 O 6.34 -10.52 O 18.39 -0.24 O 21.20 -0.24 O 16.99 -2.66 O 6.35 -13.43 C:123 12.48 -8.42 C:63 22.60 -2.66 C:67 9.45 -14.63 C:24 11.24 -9.11 C:29 17.41 -6.98 C:28 14.94 -11.24 C:19 11.24 -13.39 C:33 12.48 -12.69 C:32 17.41 -8.42 C:24 16.17 -10.51 C:82 17.00 -5.09 C:48 8.73 -10.51 C:41 14.94 -6.98 O 18.39 -5.09 O 20.50 -3.87 C:180 17.39 -9.78 C:145 13.71 -9.11 C:69 7.54 -11.24 C:79 19.09 -1.45 C:72 20.50 -1.45 C:75 18.39 -2.66 C:78 7.54 -12.69 C:79 21.20 -2.66 C:106 19.09 -3.87 C:36 16.17 -6.25 C:41 14.94 -8.42 C:42 13.71 -10.51 C:48 11.24 -10.51 C:48 9.96 -12.69 C:44 8.73 -13.39 C:40 12.48 -11.24 C:38 9.96 -11.24 C:47 16.17 -9.11 43 1 -1 45 2 -2 46 3 -2 42 4 -1 44 5 -2 47 6 -1 48 7 -1 49 8 -1 9 33 2 10 19 1 11 20 1 12 33 1 35 13 -2 36 14 -1 37 15 -2 38 16 -2 39 17 -1 18 21 1 18 34 2 40 19 -1 47 20 -2 21 45 1 22 26 1 22 42 1 23 27 1 23 44 1 24 25 1 24 46 1 25 48 1 26 50 1 27 50 1 28 31 1 42 28 -2 29 35 1 29 49 1 30 42 1 30 43 1 41 31 -1 32 40 1 32 41 1 50 33 -1 34 43 1 34 44 1 35 39 1 36 37 1 36 38 1 37 40 1 38 41 1 39 47 1 43 50 1 44 48 1 45 48 1 45 49 1 46 47 1 46 49 1', 'C36H58O11', 666.402, 'P', 'HCA_87_611_1', 290, '', '', '1', 1, NULL, NULL),
(2511, '', 'C(20)-epimer, 30-( - -glucopyranosyloxy)-2 ,3 ,23-trihydroxyolean-12-en-28-oic acid ( (2 ,3 ,4 ,29 )-29- - -glucopyranosyloxy)-2,3,23-trihydroxyolean-', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]23[CH2:19][C@@:20]([CH3:29])([CH2:30]O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[CH2:21][CH2:22][C@:17]2([C:28](=O)O)[CH2:16][CH2:15][C@:14]4([CH3:27])[C:13]3=[CH:12][CH2:11][C@@:9]5([H])[C@@:8]4([CH3:26])[CH2:7][CH2:6][C@@:5]6([H])[C@:4]([CH3:24])([CH2:23]O)[C@@H:3](O)[C@H:2](O)[CH2:1][C@:10]56[CH3:25]', '[H][C@@]23C[C@@](C)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@]2(C(=O)O)CC[C@]4(C)C3=CC[C@@]5([H])[C@@]4(C)CC[C@@]6([H])[C@](C)(CO)[C@@H](O)[C@H](O)C[C@]56C', '[H][C@@:41]23[CH2:42][C@@:35]([CH3:29])([CH2:74]O[C@@H:106]1O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:76]1O)[CH2:30][CH2:33][C@:47]2([C:9999](=O)O)[CH2:24][CH2:28][C@:42]4([CH3:26])[C:145]3=[CH:123][CH2:24][C@@:48]5([H])[C@@:40]4([CH3:18])[CH2:33][CH2:19][C@@:48]6([H])[C@:44]([CH3:14])([CH2:67]O)[C@@H:78](O)[C@H:69](O)[CH2:48][C@:39]56[CH3:17]', '50 55 H 17.32 -10.26 H 13.65 -12.10 H 12.34 -14.34 C:29 19.39 -5.67 C:27 16.11 -12.55 C:24 10.35 -15.16 C:26 14.87 -10.39 C:25 12.34 -10.39 O 20.98 -9.66 O 19.50 0.30 O 11.13 -16.42 O 19.80 -11.75 O 8.72 -11.09 O 13.98 -2.28 O 15.25 0.27 O 15.52 -4.58 O 8.73 -14.01 C:12 14.86 -9.00 C:106 18.10 0.30 C:23 11.83 -15.21 C:11 13.62 -9.69 C:21 19.80 -7.56 C:15 17.32 -11.81 C:6 13.62 -13.97 C:7 14.86 -13.27 C:22 19.80 -9.00 C:16 18.55 -11.08 C:30 17.75 -5.66 C:1 11.11 -11.08 C:19 17.32 -7.56 O 18.36 -4.40 O 18.18 -1.97 C:28 19.78 -10.36 C:13 16.09 -9.69 C:2 9.93 -11.81 C:103 15.38 -2.28 C:104 15.99 -0.91 C:102 16.17 -3.35 C:3 9.93 -13.27 C:105 17.39 -0.91 C:101 17.57 -3.35 C:20 18.55 -6.83 C:18 17.32 -9.00 C:14 16.09 -11.08 C:9 13.62 -11.08 C:5 12.34 -13.27 C:4 11.11 -13.97 C:8 14.86 -11.81 C:10 12.34 -11.81 C:17 18.55 -9.69 43 1 -1 45 2 -2 46 3 -2 42 4 -2 44 5 -2 47 6 -1 48 7 -1 49 8 -1 9 33 2 10 19 1 11 20 1 12 33 1 35 13 -2 36 14 -1 37 15 -2 38 16 -2 39 17 -1 18 21 1 18 34 2 40 19 -1 47 20 -2 21 45 1 22 26 1 22 42 1 23 27 1 23 44 1 24 25 1 24 46 1 25 48 1 26 50 1 27 50 1 28 31 1 42 28 -1 29 35 1 29 49 1 30 42 1 30 43 1 41 31 -1 32 40 1 32 41 1 50 33 -1 34 43 1 34 44 1 35 39 1 36 37 1 36 38 1 37 40 1 38 41 1 39 47 1 43 50 1 44 48 1 45 48 1 45 49 1 46 47 1 46 49 1', '50 55 H 17.32 -10.26 H 13.65 -12.10 H 12.34 -14.34 C 19.39 -5.67 C 16.11 -12.55 C 10.35 -15.16 C 14.87 -10.39 C 12.34 -10.39 O 20.98 -9.66 O 19.50 0.30 O 11.13 -16.42 O 19.80 -11.75 O 8.72 -11.09 O 13.98 -2.28 O 15.25 0.27 O 15.52 -4.58 O 8.73 -14.01 C 14.86 -9.00 C 18.10 0.30 C 11.83 -15.21 C 13.62 -9.69 C 19.80 -7.56 C 17.32 -11.81 C 13.62 -13.97 C 14.86 -13.27 C 19.80 -9.00 C 18.55 -11.08 C 17.75 -5.66 C 11.11 -11.08 C 17.32 -7.56 O 18.36 -4.40 O 18.18 -1.97 C 19.78 -10.36 C 16.09 -9.69 C 9.93 -11.81 C 15.38 -2.28 C 15.99 -0.91 C 16.17 -3.35 C 9.93 -13.27 C 17.39 -0.91 C 17.57 -3.35 C 18.55 -6.83 C 17.32 -9.00 C 16.09 -11.08 C 13.62 -11.08 C 12.34 -13.27 C 11.11 -13.97 C 14.86 -11.81 C 12.34 -11.81 C 18.55 -9.69 43 1 -1 45 2 -2 46 3 -2 42 4 -2 44 5 -2 47 6 -1 48 7 -1 49 8 -1 9 33 2 10 19 1 11 20 1 12 33 1 35 13 -2 36 14 -1 37 15 -2 38 16 -2 39 17 -1 18 21 1 18 34 2 40 19 -1 47 20 -2 21 45 1 22 26 1 22 42 1 23 27 1 23 44 1 24 25 1 24 46 1 25 48 1 26 50 1 27 50 1 28 31 1 42 28 -1 29 35 1 29 49 1 30 42 1 30 43 1 41 31 -1 32 40 1 32 41 1 50 33 -1 34 43 1 34 44 1 35 39 1 36 37 1 36 38 1 37 40 1 38 41 1 39 47 1 43 50 1 44 48 1 45 48 1 45 49 1 46 47 1 46 49 1', '50 55 H 17.32 -10.26 H 13.65 -12.10 H 12.34 -14.34 C:29 19.39 -5.67 C:26 16.11 -12.55 C:14 10.35 -15.16 C:18 14.87 -10.39 C:17 12.34 -10.39 O 20.98 -9.66 O 19.50 0.30 O 11.13 -16.42 O 19.80 -11.75 O 8.72 -11.09 O 13.98 -2.28 O 15.25 0.27 O 15.52 -4.58 O 8.73 -14.01 C:123 14.86 -9.00 C:63 18.10 0.30 C:67 11.83 -15.21 C:24 13.62 -9.69 C:30 19.80 -7.56 C:28 17.32 -11.81 C:19 13.62 -13.97 C:33 14.86 -13.27 C:33 19.80 -9.00 C:24 18.55 -11.08 C:74 17.75 -5.66 C:48 11.11 -11.08 C:42 17.32 -7.56 O 18.36 -4.40 O 18.18 -1.97 C 19.78 -10.36 C:145 16.09 -9.69 C:69 9.93 -11.81 C:79 15.38 -2.28 C:72 15.99 -0.91 C:76 16.17 -3.35 C:78 9.93 -13.27 C:79 17.39 -0.91 C:106 17.57 -3.35 C:35 18.55 -6.83 C:41 17.32 -9.00 C:42 16.09 -11.08 C:48 13.62 -11.08 C:48 12.34 -13.27 C:44 11.11 -13.97 C:40 14.86 -11.81 C:39 12.34 -11.81 C:47 18.55 -9.69 43 1 -1 45 2 -2 46 3 -2 42 4 -2 44 5 -2 47 6 -1 48 7 -1 49 8 -1 9 33 2 10 19 1 11 20 1 12 33 1 35 13 -2 36 14 -1 37 15 -2 38 16 -2 39 17 -1 18 21 1 18 34 2 40 19 -1 47 20 -2 21 45 1 22 26 1 22 42 1 23 27 1 23 44 1 24 25 1 24 46 1 25 48 1 26 50 1 27 50 1 28 31 1 42 28 -1 29 35 1 29 49 1 30 42 1 30 43 1 41 31 -1 32 40 1 32 41 1 50 33 -1 34 43 1 34 44 1 35 39 1 36 37 1 36 38 1 37 40 1 38 41 1 39 47 1 43 50 1 44 48 1 45 48 1 45 49 1 46 47 1 46 49 1', 'C36H58O11', 666.402, 'P', 'HCA_87_611_2', 290, '', '', '1', 1, NULL, NULL),
(2512, '', '(17S)-2 ,18 ,23-trihydroxy-3,19-dioxo-19(18 17)-abeo-28-norolean-12-en-25-oic acid  - -glucopyranosyl ester ( (1R,2S,4aS,4bR,6aR,7R,9R,10aS,10bS)-3,4,', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]5(O)[C:13]4=[CH:12][CH2:11][C@@:9]1([H])[C@@:8]([CH3:26])([CH2:7][CH2:6][C@@:5]2([H])[C@:4]([CH3:24])([CH2:23]O)[C:3](=O)[C@H:2](O)[CH2:1][C@:10]12[C:25](=O)O[C@@H:101]3O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]3O)[C@:14]4([CH3:27])[CH2:15][CH2:16][C@:17]56[CH2:22][CH2:21][C:20]([CH3:30])([CH3:29])[C:19]6=O', '[H][C@@]5(O)C4=CC[C@@]1([H])[C@@](C)(CC[C@@]2([H])[C@](C)(CO)C(=O)[C@H](O)C[C@]12C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]4(C)CC[C@]56CCC(C)(C)C6=O', '[H][C@@:72]5(O)[C:142]4=[CH:120][CH2:26][C@@:47]1([H])[C@@:41]([CH3:17])([CH2:34][CH2:20][C@@:49]2([H])[C@:54]([CH3:19])([CH2:65]O)[C:215](=O)[C@H:71](O)[CH2:47][C@:49]12[C:176](=O)O[C@@H:96]3O[C@H:80]([CH2:63]O)[C@@H:72](O)[C@H:80](O)[C@H:74]3O)[C@:45]4([CH3:23])[CH2:27][CH2:31][C@:58]56[CH2:25][CH2:37][C:46]([CH3:26])([CH3:24])[C:227]6=O', '50 55 H 21.05 -9.88 H 17.36 -11.74 H 16.05 -13.97 C:29 23.92 -6.77 C:30 25.62 -8.26 C:24 14.05 -14.80 C:27 19.83 -12.18 C:26 18.58 -10.01 O 16.74 -8.79 O 12.43 -13.64 O 22.11 -6.81 O 18.35 -6.13 O 14.84 -16.06 O 12.42 -10.72 O 12.27 -5.43 O 14.71 -4.03 O 12.27 -8.23 O 21.05 -7.21 C:12 18.57 -8.61 C:106 17.13 -5.43 C:23 15.54 -14.85 C:11 17.33 -9.30 C:21 24.54 -9.50 C:15 21.05 -11.44 C:6 17.33 -13.60 C:7 18.57 -12.90 C:22 23.34 -10.22 C:16 22.28 -10.71 C:1 14.82 -10.71 O 14.71 -9.60 O 15.92 -7.53 C:25 16.05 -10.01 C:3 13.62 -12.90 C:19 22.83 -8.01 C:13 19.81 -9.30 C:2 13.62 -11.44 C:103 13.50 -6.13 C:104 14.71 -5.43 C:102 13.50 -7.53 C:105 15.92 -6.13 C:101 14.71 -8.23 C:20 24.23 -8.13 C:18 21.05 -8.61 C:4 14.82 -13.60 C:14 19.81 -10.71 C:9 17.33 -10.71 C:5 16.05 -12.90 C:8 18.57 -11.44 C:17 22.28 -9.30 C:10 16.05 -11.44 43 1 -2 46 2 -2 47 3 -2 42 4 1 42 5 1 44 6 -1 45 7 -2 48 8 -1 9 32 2 10 33 2 11 34 2 12 20 1 13 21 1 36 14 -2 37 15 -1 38 16 -2 39 17 -2 43 18 -1 19 22 1 19 35 2 40 20 -1 44 21 -2 22 46 1 23 27 1 23 42 1 24 28 1 24 45 1 25 26 1 25 47 1 26 48 1 49 27 -1 28 49 1 29 36 1 29 50 1 30 32 1 41 30 -1 31 40 1 31 41 1 50 32 -1 33 36 1 33 44 1 34 42 1 49 34 -2 35 43 1 35 45 1 37 38 1 37 39 1 38 40 1 39 41 1 43 49 1 44 47 1 45 48 1 46 48 1 46 50 1 47 50 1', '50 55 H 21.05 -9.88 H 17.36 -11.74 H 16.05 -13.97 C 23.92 -6.77 C 25.62 -8.26 C 14.05 -14.80 C 19.83 -12.18 C 18.58 -10.01 O 16.74 -8.79 O 12.43 -13.64 O 22.11 -6.81 O 18.35 -6.13 O 14.84 -16.06 O 12.42 -10.72 O 12.27 -5.43 O 14.71 -4.03 O 12.27 -8.23 O 21.05 -7.21 C 18.57 -8.61 C 17.13 -5.43 C 15.54 -14.85 C 17.33 -9.30 C 24.54 -9.50 C 21.05 -11.44 C 17.33 -13.60 C 18.57 -12.90 C 23.34 -10.22 C 22.28 -10.71 C 14.82 -10.71 O 14.71 -9.60 O 15.92 -7.53 C 16.05 -10.01 C 13.62 -12.90 C 22.83 -8.01 C 19.81 -9.30 C 13.62 -11.44 C 13.50 -6.13 C 14.71 -5.43 C 13.50 -7.53 C 15.92 -6.13 C 14.71 -8.23 C 24.23 -8.13 C 21.05 -8.61 C 14.82 -13.60 C 19.81 -10.71 C 17.33 -10.71 C 16.05 -12.90 C 18.57 -11.44 C 22.28 -9.30 C 16.05 -11.44 43 1 -2 46 2 -2 47 3 -2 42 4 1 42 5 1 44 6 -1 45 7 -2 48 8 -1 9 32 2 10 33 2 11 34 2 12 20 1 13 21 1 36 14 -2 37 15 -1 38 16 -2 39 17 -2 43 18 -1 19 22 1 19 35 2 40 20 -1 44 21 -2 22 46 1 23 27 1 23 42 1 24 28 1 24 45 1 25 26 1 25 47 1 26 48 1 49 27 -1 28 49 1 29 36 1 29 50 1 30 32 1 41 30 -1 31 40 1 31 41 1 50 32 -1 33 36 1 33 44 1 34 42 1 49 34 -2 35 43 1 35 45 1 37 38 1 37 39 1 38 40 1 39 41 1 43 49 1 44 47 1 45 48 1 46 48 1 46 50 1 47 50 1', '50 55 H 21.05 -9.88 H 17.36 -11.74 H 16.05 -13.97 C:24 23.92 -6.77 C:26 25.62 -8.26 C:19 14.05 -14.80 C:23 19.83 -12.18 C:17 18.58 -10.01 O 16.74 -8.79 O 12.43 -13.64 O 22.11 -6.81 O 18.35 -6.13 O 14.84 -16.06 O 12.42 -10.72 O 12.27 -5.43 O 14.71 -4.03 O 12.27 -8.23 O 21.05 -7.21 C:120 18.57 -8.61 C:63 17.13 -5.43 C:65 15.54 -14.85 C:26 17.33 -9.30 C:37 24.54 -9.50 C:27 21.05 -11.44 C:20 17.33 -13.60 C:34 18.57 -12.90 C:25 23.34 -10.22 C:31 22.28 -10.71 C:47 14.82 -10.71 O 14.71 -9.60 O 15.92 -7.53 C:176 16.05 -10.01 C:215 13.62 -12.90 C:227 22.83 -8.01 C:142 19.81 -9.30 C:71 13.62 -11.44 C:80 13.50 -6.13 C:72 14.71 -5.43 C:74 13.50 -7.53 C:80 15.92 -6.13 C:96 14.71 -8.23 C:46 24.23 -8.13 C:72 21.05 -8.61 C:54 14.82 -13.60 C:45 19.81 -10.71 C:47 17.33 -10.71 C:49 16.05 -12.90 C:41 18.57 -11.44 C:58 22.28 -9.30 C:49 16.05 -11.44 43 1 -2 46 2 -2 47 3 -2 42 4 1 42 5 1 44 6 -1 45 7 -2 48 8 -1 9 32 2 10 33 2 11 34 2 12 20 1 13 21 1 36 14 -2 37 15 -1 38 16 -2 39 17 -2 43 18 -1 19 22 1 19 35 2 40 20 -1 44 21 -2 22 46 1 23 27 1 23 42 1 24 28 1 24 45 1 25 26 1 25 47 1 26 48 1 49 27 -1 28 49 1 29 36 1 29 50 1 30 32 1 41 30 -1 31 40 1 31 41 1 50 32 -1 33 36 1 33 44 1 34 42 1 49 34 -2 35 43 1 35 45 1 37 38 1 37 39 1 38 40 1 39 41 1 43 49 1 44 47 1 45 48 1 46 48 1 46 50 1 47 50 1', 'C35H52O12', 664.391, 'P', 'HCA_87_611_3', 290, '', '', '1', 1, NULL, NULL),
(2513, 'Norviscoside Heptaacetate', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]5(O[C:18001]([CH3:18002])=O)[C:13]4=[CH:12][CH2:11][C@@:9]1([H])[C@@:8]([CH3:26])([CH2:7][CH2:6][C@@:5]2([H])[C@:4]([CH3:24])([CH2:23]O[C:23001]([CH3:23002])=O)[C:3](=O)[C@H:2](O[C:2001]([CH3:2002])=O)[CH2:1][C@:10]12[C:25](=O)O[C@@H:101]3O[C@H:105]([CH2:106]O[C:106001]([CH3:106002])=O)[C@@H:104](O[C:104001]([CH3:104002])=O)[C@H:103](O[C:103001]([CH3:103002])=O)[C@H:102]3O[C:102001]([CH3:102002])=O)[C@:14]4([CH3:27])[CH2:15][CH2:16][C@:17]56[CH2:22][CH2:21][C:20]([CH3:30])([CH3:29])[C:19]6=O', '[H][C@@]5(OC(C)=O)C4=CC[C@@]1([H])[C@@](C)(CC[C@@]2([H])[C@](C)(COC(C)=O)C(=O)[C@H](OC(C)=O)C[C@]12C(=O)O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@]4(C)CC[C@]56CCC(C)(C)C6=O', '[H][C@@:75]5(O[C:171]([CH3:21])=O)[C:137]4=[CH:120][CH2:25][C@@:49]1([H])[C@@:45]([CH3:16])([CH2:34][CH2:19][C@@:46]2([H])[C@:52]([CH3:18])([CH2:65]O[C:171]([CH3:21])=O)[C:204](=O)[C@H:71](O[C:173]([CH3:21])=O)[CH2:42][C@:48]12[C:173](=O)O[C@@H:92]3O[C@H:73]([CH2:62]O[C:169]([CH3:21])=O)[C@@H:68](O[C:169]([CH3:21])=O)[C@H:73](O[C:169]([CH3:21])=O)[C@H:70]3O[C:170]([CH3:21])=O)[C@:40]4([CH3:23])[CH2:27][CH2:30][C@:56]56[CH2:24][CH2:36][C:46]([CH3:25])([CH3:24])[C:224]6=O', '71 76 H 19.47 -7.74 H 15.79 -9.60 H 14.48 -11.84 C:106002 19.19 -3.99 C:23002 13.26 -16.34 C:2002 8.42 -8.53 C:104002 14.35 0.20 C:102002 8.27 -6.08 C:103002 9.46 -1.21 C:18002 18.77 -2.76 C:29 22.34 -4.63 C:30 24.04 -6.12 C:27 18.26 -10.04 C:24 12.47 -12.67 C:26 17.01 -7.86 O 17.98 -1.90 O 15.36 -15.13 O 9.61 -10.66 O 15.56 -1.90 O 9.49 -3.99 O 11.89 -1.20 O 17.12 -4.52 O 15.17 -6.65 O 10.85 -11.51 O 20.54 -4.67 C:12 17.00 -6.47 C:11 15.76 -7.16 C:106 15.56 -3.29 C:21 22.96 -7.36 C:6 15.76 -11.47 C:15 19.47 -9.30 C:7 17.00 -10.77 C:22 21.76 -8.07 C:16 20.71 -8.56 C:23 13.97 -12.72 C:1 13.25 -8.56 O 16.78 -3.99 O 13.27 -13.92 O 10.84 -8.57 O 13.13 -1.90 O 10.69 -6.09 O 10.69 -3.29 O 13.13 -7.46 O 14.35 -5.39 O 19.47 -5.07 C:106001 17.99 -3.29 C:23001 13.96 -15.13 C:2001 9.61 -9.26 C:104001 14.35 -1.20 C:102001 9.48 -5.39 C:103001 10.69 -1.90 C:18001 18.46 -4.11 C:25 14.48 -7.86 C:3 12.04 -10.77 C:19 21.25 -5.87 C:13 18.24 -7.16 C:2 12.04 -9.30 C:105 14.35 -3.99 C:101 13.13 -6.09 C:104 13.13 -3.29 C:102 11.92 -5.39 C:103 11.92 -3.99 C:20 22.65 -5.99 C:18 19.47 -6.47 C:9 15.76 -8.56 C:5 14.48 -10.77 C:14 18.24 -8.56 C:4 13.25 -11.47 C:8 17.00 -9.30 C:17 20.71 -7.16 C:10 14.48 -9.30 64 1 -2 65 2 -2 66 3 -2 4 46 1 5 47 1 6 48 1 7 49 1 8 50 1 9 51 1 10 52 1 11 63 1 12 63 1 67 13 -2 68 14 -1 69 15 -1 16 46 2 17 47 2 18 48 2 19 49 2 20 50 2 21 51 2 22 52 2 23 53 2 24 54 2 25 55 2 26 27 1 26 56 2 27 65 1 28 37 1 58 28 -1 29 33 1 29 63 1 30 32 1 30 66 1 31 34 1 31 67 1 32 69 1 70 33 -1 34 70 1 35 38 1 68 35 -2 36 57 1 36 71 1 37 46 1 38 47 1 39 48 1 57 39 -2 40 49 1 60 40 -2 41 50 1 61 41 -2 42 51 1 62 42 -1 43 53 1 59 43 -1 44 58 1 44 59 1 45 52 1 64 45 -1 71 53 -1 54 57 1 54 68 1 55 63 1 70 55 -2 56 64 1 56 67 1 58 60 1 59 61 1 60 62 1 61 62 1 64 70 1 65 69 1 65 71 1 66 68 1 66 71 1 67 69 1', '71 76 H 19.47 -7.74 H 15.79 -9.60 H 14.48 -11.84 C 19.19 -3.99 C 13.26 -16.34 C 8.42 -8.53 C 14.35 0.20 C 8.27 -6.08 C 9.46 -1.21 C 18.77 -2.76 C 22.34 -4.63 C 24.04 -6.12 C 18.26 -10.04 C 12.47 -12.67 C 17.01 -7.86 O 17.98 -1.90 O 15.36 -15.13 O 9.61 -10.66 O 15.56 -1.90 O 9.49 -3.99 O 11.89 -1.20 O 17.12 -4.52 O 15.17 -6.65 O 10.85 -11.51 O 20.54 -4.67 C 17.00 -6.47 C 15.76 -7.16 C 15.56 -3.29 C 22.96 -7.36 C 15.76 -11.47 C 19.47 -9.30 C 17.00 -10.77 C 21.76 -8.07 C 20.71 -8.56 C 13.97 -12.72 C 13.25 -8.56 O 16.78 -3.99 O 13.27 -13.92 O 10.84 -8.57 O 13.13 -1.90 O 10.69 -6.09 O 10.69 -3.29 O 13.13 -7.46 O 14.35 -5.39 O 19.47 -5.07 C 17.99 -3.29 C 13.96 -15.13 C 9.61 -9.26 C 14.35 -1.20 C 9.48 -5.39 C 10.69 -1.90 C 18.46 -4.11 C 14.48 -7.86 C 12.04 -10.77 C 21.25 -5.87 C 18.24 -7.16 C 12.04 -9.30 C 14.35 -3.99 C 13.13 -6.09 C 13.13 -3.29 C 11.92 -5.39 C 11.92 -3.99 C 22.65 -5.99 C 19.47 -6.47 C 15.76 -8.56 C 14.48 -10.77 C 18.24 -8.56 C 13.25 -11.47 C 17.00 -9.30 C 20.71 -7.16 C 14.48 -9.30 64 1 -2 65 2 -2 66 3 -2 4 46 1 5 47 1 6 48 1 7 49 1 8 50 1 9 51 1 10 52 1 11 63 1 12 63 1 67 13 -2 68 14 -1 69 15 -1 16 46 2 17 47 2 18 48 2 19 49 2 20 50 2 21 51 2 22 52 2 23 53 2 24 54 2 25 55 2 26 27 1 26 56 2 27 65 1 28 37 1 58 28 -1 29 33 1 29 63 1 30 32 1 30 66 1 31 34 1 31 67 1 32 69 1 70 33 -1 34 70 1 35 38 1 68 35 -2 36 57 1 36 71 1 37 46 1 38 47 1 39 48 1 57 39 -2 40 49 1 60 40 -2 41 50 1 61 41 -2 42 51 1 62 42 -1 43 53 1 59 43 -1 44 58 1 44 59 1 45 52 1 64 45 -1 71 53 -1 54 57 1 54 68 1 55 63 1 70 55 -2 56 64 1 56 67 1 58 60 1 59 61 1 60 62 1 61 62 1 64 70 1 65 69 1 65 71 1 66 68 1 66 71 1 67 69 1', '71 76 H 19.47 -7.74 H 15.79 -9.60 H 14.48 -11.84 C:21 19.19 -3.99 C:21 13.26 -16.34 C:21 8.42 -8.53 C:21 14.35 0.20 C:21 8.27 -6.08 C:21 9.46 -1.21 C:21 18.77 -2.76 C:24 22.34 -4.63 C:25 24.04 -6.12 C:23 18.26 -10.04 C:18 12.47 -12.67 C:16 17.01 -7.86 O 17.98 -1.90 O 15.36 -15.13 O 9.61 -10.66 O 15.56 -1.90 O 9.49 -3.99 O 11.89 -1.20 O 17.12 -4.52 O 15.17 -6.65 O 10.85 -11.51 O 20.54 -4.67 C:120 17.00 -6.47 C:25 15.76 -7.16 C:62 15.56 -3.29 C:36 22.96 -7.36 C:19 15.76 -11.47 C:27 19.47 -9.30 C:34 17.00 -10.77 C:24 21.76 -8.07 C:30 20.71 -8.56 C:65 13.97 -12.72 C:42 13.25 -8.56 O 16.78 -3.99 O 13.27 -13.92 O 10.84 -8.57 O 13.13 -1.90 O 10.69 -6.09 O 10.69 -3.29 O 13.13 -7.46 O 14.35 -5.39 O 19.47 -5.07 C:169 17.99 -3.29 C:171 13.96 -15.13 C:173 9.61 -9.26 C:169 14.35 -1.20 C:170 9.48 -5.39 C:169 10.69 -1.90 C:171 18.46 -4.11 C:173 14.48 -7.86 C:204 12.04 -10.77 C:224 21.25 -5.87 C:137 18.24 -7.16 C:71 12.04 -9.30 C:73 14.35 -3.99 C:92 13.13 -6.09 C:68 13.13 -3.29 C:70 11.92 -5.39 C:73 11.92 -3.99 C:46 22.65 -5.99 C:75 19.47 -6.47 C:49 15.76 -8.56 C:46 14.48 -10.77 C:40 18.24 -8.56 C:52 13.25 -11.47 C:45 17.00 -9.30 C:56 20.71 -7.16 C:48 14.48 -9.30 64 1 -2 65 2 -2 66 3 -2 4 46 1 5 47 1 6 48 1 7 49 1 8 50 1 9 51 1 10 52 1 11 63 1 12 63 1 67 13 -2 68 14 -1 69 15 -1 16 46 2 17 47 2 18 48 2 19 49 2 20 50 2 21 51 2 22 52 2 23 53 2 24 54 2 25 55 2 26 27 1 26 56 2 27 65 1 28 37 1 58 28 -1 29 33 1 29 63 1 30 32 1 30 66 1 31 34 1 31 67 1 32 69 1 70 33 -1 34 70 1 35 38 1 68 35 -2 36 57 1 36 71 1 37 46 1 38 47 1 39 48 1 57 39 -2 40 49 1 60 40 -2 41 50 1 61 41 -2 42 51 1 62 42 -1 43 53 1 59 43 -1 44 58 1 44 59 1 45 52 1 64 45 -1 71 53 -1 54 57 1 54 68 1 55 63 1 70 55 -2 56 64 1 56 67 1 58 60 1 59 61 1 60 62 1 61 62 1 64 70 1 65 69 1 65 71 1 66 68 1 66 71 1 67 69 1', 'C49H66O19', 958.537, 'C', 'HCA_87_611_3a', 290, '', '', '1', 1, NULL, NULL),
(2514, 'madhucic acid', '3 -(Octanoyloxy)-11-oxoolean-12-en-28-oic acid', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@@:20]([CH3:29])([CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O)[CH2:16][CH2:15][C@:14]3([CH3:27])[C:13]2=[CH:12][C:11](=O)[C@@:9]5([H])[C@@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]4([H])[C@@:4]([CH3:23])([CH3:24])[C@@H:3](O[C:3001](=O)[CH2:3002][CH2:3003][CH2:3004][CH2:3005][CH2:3006][CH2:3007][CH3:3008])[CH2:2][CH2:1][C@@:10]45[CH3:25]', '[H][C@@]12C[C@@](C)(C)CC[C@]1(C(=O)O)CC[C@]3(C)C2=CC(=O)[C@@]5([H])[C@@]3(C)CC[C@@]4([H])[C@@](C)(C)[C@@H](OC(=O)CCCCCCC)CC[C@@]45C', '[H][C@@:41]12[CH2:44][C@@:31]([CH3:33])([CH3:23])[CH2:34][CH2:32][C@:46]1([C:179](=O)O)[CH2:24][CH2:27][C@:45]3([CH3:23])[C:168]2=[CH:128][C:200](=O)[C@@:62]5([H])[C@@:43]3([CH3:19])[CH2:33][CH2:17][C@@:55]4([H])[C@@:38]([CH3:28])([CH3:17])[C@@H:80](O[C:174](=O)[CH2:35][CH2:25][CH2:29][CH2:29][CH2:32][CH2:23][CH3:14])[CH2:29][CH2:39][C@@:37]45[CH3:16]', '46 50 H 22.15 -7.90 H 17.19 -11.98 H 18.48 -9.75 C:30 22.58 -3.30 C:29 24.21 -3.31 C:24 15.19 -12.80 C:23 16.68 -12.85 C:27 20.94 -10.19 C:26 19.70 -8.03 C:25 17.19 -8.03 C:12 19.69 -6.63 C:11 18.45 -7.32 C:21 24.62 -5.20 C:22 24.62 -6.63 C:16 23.38 -8.73 C:6 18.45 -11.61 C:15 22.15 -9.46 C:7 19.69 -10.91 C:2 14.76 -9.46 C:19 22.15 -5.20 C:13 20.92 -7.32 C:3 14.76 -10.91 C:1 15.96 -8.73 C:20 23.38 -4.47 C:4 15.96 -11.61 C:18 22.15 -6.63 C:17 23.38 -7.32 C:5 17.19 -10.91 C:9 18.45 -8.73 C:14 20.92 -8.73 C:8 19.69 -9.46 C:10 17.19 -9.46 C:28 24.62 -8.01 O 24.62 -9.40 O 25.79 -7.29 O 17.25 -6.62 O 13.57 -11.65 C:3001 12.28 -11.00 C:3002 11.15 -11.74 C:3003 9.92 -11.08 C:3004 8.73 -11.82 C:3005 7.50 -11.17 C:3006 6.31 -11.91 C:3007 5.07 -11.25 C:3008 3.89 -11.99 O 12.28 -9.60 26 1 -1 28 2 -2 29 3 -2 24 4 -1 24 5 -2 25 6 -1 25 7 -2 30 8 -2 31 9 -1 32 10 -1 11 12 1 11 21 2 12 29 1 13 14 1 13 24 1 14 27 1 15 17 1 15 27 1 16 18 1 16 28 1 17 30 1 18 31 1 19 22 1 19 23 1 20 24 1 20 26 1 21 26 1 21 30 1 22 25 1 23 32 1 25 28 1 26 27 1 28 32 1 29 31 1 29 32 1 30 31 1 27 33 -1 33 34 1 33 35 2 12 36 2 22 37 -1 37 38 1 38 39 1 39 40 1 40 41 1 41 42 1 42 43 1 43 44 1 44 45 1 38 46 2', '46 50 H 22.15 -7.90 H 17.19 -11.98 H 18.48 -9.75 C 22.58 -3.30 C 24.21 -3.31 C 15.19 -12.80 C 16.68 -12.85 C 20.94 -10.19 C 19.70 -8.03 C 17.19 -8.03 C 19.69 -6.63 C 18.45 -7.32 C 24.62 -5.20 C 24.62 -6.63 C 23.38 -8.73 C 18.45 -11.61 C 22.15 -9.46 C 19.69 -10.91 C 14.76 -9.46 C 22.15 -5.20 C 20.92 -7.32 C 14.76 -10.91 C 15.96 -8.73 C 23.38 -4.47 C 15.96 -11.61 C 22.15 -6.63 C 23.38 -7.32 C 17.19 -10.91 C 18.45 -8.73 C 20.92 -8.73 C 19.69 -9.46 C 17.19 -9.46 C 24.62 -8.01 O 24.62 -9.40 O 25.79 -7.29 O 17.25 -6.62 O 13.57 -11.65 C 12.28 -11.00 C 11.15 -11.74 C 9.92 -11.08 C 8.73 -11.82 C 7.50 -11.17 C 6.31 -11.91 C 5.07 -11.25 C 3.89 -11.99 O 12.28 -9.60 26 1 -1 28 2 -2 29 3 -2 24 4 -1 24 5 -2 25 6 -1 25 7 -2 30 8 -2 31 9 -1 32 10 -1 11 12 1 11 21 2 12 29 1 13 14 1 13 24 1 14 27 1 15 17 1 15 27 1 16 18 1 16 28 1 17 30 1 18 31 1 19 22 1 19 23 1 20 24 1 20 26 1 21 26 1 21 30 1 22 25 1 23 32 1 25 28 1 26 27 1 28 32 1 29 31 1 29 32 1 30 31 1 27 33 -1 33 34 1 33 35 2 12 36 2 22 37 -1 37 38 1 38 39 1 39 40 1 40 41 1 41 42 1 42 43 1 43 44 1 44 45 1 38 46 2', '46 50 H 22.15 -7.90 H 17.19 -11.98 H 18.48 -9.75 C:23 22.58 -3.30 C:33 24.21 -3.31 C:17 15.19 -12.80 C:28 16.68 -12.85 C:23 20.94 -10.19 C:19 19.70 -8.03 C:16 17.19 -8.03 C:128 19.69 -6.63 C:200 18.45 -7.32 C:34 24.62 -5.20 C:32 24.62 -6.63 C:24 23.38 -8.73 C:17 18.45 -11.61 C:27 22.15 -9.46 C:33 19.69 -10.91 C:29 14.76 -9.46 C:44 22.15 -5.20 C:168 20.92 -7.32 C:80 14.76 -10.91 C:39 15.96 -8.73 C:31 23.38 -4.47 C:38 15.96 -11.61 C:41 22.15 -6.63 C:46 23.38 -7.32 C:55 17.19 -10.91 C:62 18.45 -8.73 C:45 20.92 -8.73 C:43 19.69 -9.46 C:37 17.19 -9.46 C:179 24.62 -8.01 O 24.62 -9.40 O 25.79 -7.29 O 17.25 -6.62 O 13.57 -11.65 C:174 12.28 -11.00 C:35 11.15 -11.74 C:25 9.92 -11.08 C:29 8.73 -11.82 C:29 7.50 -11.17 C:32 6.31 -11.91 C:23 5.07 -11.25 C:14 3.89 -11.99 O 12.28 -9.60 26 1 -1 28 2 -2 29 3 -2 24 4 -1 24 5 -2 25 6 -1 25 7 -2 30 8 -2 31 9 -1 32 10 -1 11 12 1 11 21 2 12 29 1 13 14 1 13 24 1 14 27 1 15 17 1 15 27 1 16 18 1 16 28 1 17 30 1 18 31 1 19 22 1 19 23 1 20 24 1 20 26 1 21 26 1 21 30 1 22 25 1 23 32 1 25 28 1 26 27 1 28 32 1 29 31 1 29 32 1 30 31 1 27 33 -1 33 34 1 33 35 2 12 36 2 22 37 -1 37 38 1 38 39 1 39 40 1 40 41 1 41 42 1 42 43 1 43 44 1 44 45 1 38 46 2', 'C38H60O5', 596.427, 'C', 'HCA_2004_1194_1', 2079, '', '', '1', 1, NULL, NULL),
(2515, 'madhushazone', '9-methoxy-7-(2,3,6-trimethoxyphenyl)-[1,3]dioxolo[4,5-g][1]benzopyran-8(8H)-one;', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:103001]O[c:103]4[cH:104][cH:105][c:106](O[CH3:106001])[c:101]([c:3]3[cH:2]o[c:9]2[cH:8][c:7]1O[CH2:6001]O[c:6]1[c:5](O[CH3:5001])[c:10]2[c:4]3=O)[c:102]4O[CH3:102001]', 'COc4ccc(OC)c(c3coc2cc1OCOc1c(OC)c2c3=O)c4OC', '[CH3:56]O[c:150]4[cH:112][cH:125][c:150](O[CH3:56])[c:113]([c:125]3[cH:150]o[c:155]2[cH:93][c:152]1O[CH2:102]O[c:136]1[c:143](O[CH3:62])[c:115]2[c:177]3=O)[c:144]4O[CH3:52]', '28 31 C:103001 21.37 -7.73 C:106001 15.33 -11.23 C:5001 10.47 -9.83 C:102001 18.96 -4.94 O 14.10 -9.13 C:104 18.96 -9.13 C:105 17.74 -9.83 C:2 15.32 -5.63 C:8 11.68 -4.93 C:6001 8.31 -6.33 O 20.17 -7.03 O 15.32 -9.83 O 11.68 -9.13 O 17.74 -5.64 O 9.14 -5.19 O 9.14 -7.46 O 14.10 -4.93 C:103 18.96 -7.73 C:106 16.53 -9.13 C:7 10.47 -5.63 C:3 15.32 -7.03 C:102 17.74 -7.03 C:6 10.47 -7.03 C:101 16.53 -7.73 C:5 11.68 -7.73 C:4 14.10 -7.73 C:9 12.89 -5.63 C:10 12.89 -7.03 1 11 1 2 12 1 3 13 1 4 14 1 5 26 2 6 7 2 6 18 1 7 19 1 8 17 1 8 21 2 9 20 1 9 27 2 10 15 1 10 16 1 11 18 1 12 19 1 13 25 1 14 22 1 15 20 1 16 23 1 17 27 1 18 22 2 19 24 2 20 23 2 21 24 1 21 26 1 22 24 1 23 25 1 25 28 2 26 28 1 27 28 1', '28 31 C 21.37 -7.73 C 15.33 -11.23 C 10.47 -9.83 C 18.96 -4.94 O 14.10 -9.13 C 18.96 -9.13 C 17.74 -9.83 C 15.32 -5.63 C 11.68 -4.93 C 8.31 -6.33 O 20.17 -7.03 O 15.32 -9.83 O 11.68 -9.13 O 17.74 -5.64 O 9.14 -5.19 O 9.14 -7.46 O 14.10 -4.93 C 18.96 -7.73 C 16.53 -9.13 C 10.47 -5.63 C 15.32 -7.03 C 17.74 -7.03 C 10.47 -7.03 C 16.53 -7.73 C 11.68 -7.73 C 14.10 -7.73 C 12.89 -5.63 C 12.89 -7.03 1 11 1 2 12 1 3 13 1 4 14 1 5 26 2 6 7 2 6 18 1 7 19 1 8 17 1 8 21 2 9 20 1 9 27 2 10 15 1 10 16 1 11 18 1 12 19 1 13 25 1 14 22 1 15 20 1 16 23 1 17 27 1 18 22 2 19 24 2 20 23 2 21 24 1 21 26 1 22 24 1 23 25 1 25 28 2 26 28 1 27 28 1', '28 31 C:56 21.37 -7.73 C:56 15.33 -11.23 C:62 10.47 -9.83 C:52 18.96 -4.94 O 14.10 -9.13 C:112 18.96 -9.13 C:125 17.74 -9.83 C:150 15.32 -5.63 C:93 11.68 -4.93 C:102 8.31 -6.33 O 20.17 -7.03 O 15.32 -9.83 O 11.68 -9.13 O 17.74 -5.64 O 9.14 -5.19 O 9.14 -7.46 O 14.10 -4.93 C:150 18.96 -7.73 C:150 16.53 -9.13 C:152 10.47 -5.63 C:125 15.32 -7.03 C:144 17.74 -7.03 C:136 10.47 -7.03 C:113 16.53 -7.73 C:143 11.68 -7.73 C:177 14.10 -7.73 C:155 12.89 -5.63 C:115 12.89 -7.03 1 11 1 2 12 1 3 13 1 4 14 1 5 26 2 6 7 2 6 18 1 7 19 1 8 17 1 8 21 2 9 20 1 9 27 2 10 15 1 10 16 1 11 18 1 12 19 1 13 25 1 14 22 1 15 20 1 16 23 1 17 27 1 18 22 2 19 24 2 20 23 2 21 24 1 21 26 1 22 24 1 23 25 1 25 28 2 26 28 1 27 28 1', 'C20H18O8', 386.209, 'C', 'HCA_2004_1194_2', 2079, '', '', '1', 1, NULL, NULL),
(2516, '', '3_-phenylacetoxyurs-12-en', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@:9]35[CH2:11][CH:12]=[C:13]1[C@@:14]([CH3:27])([CH2:15][CH2:16][C@@:17]2([CH3:28])[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@H:19]([CH3:29])[C@@:18]12[H])[C@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]6([H])[C@:4]([CH3:24])([CH3:23])[C@@H:3](O[C:3001](=O)[CH2:3002][c:3003]4[cH:3008][cH:3007][cH:3006][cH:3005][cH:3004]4)[CH2:2][CH2:1][C@:10]56[CH3:25]', '[H][C@]35CC=C1[C@@](C)(CC[C@@]2(C)CC[C@@H](C)[C@H](C)[C@@]12[H])[C@]3(C)CC[C@@]6([H])[C@](C)(C)[C@@H](OC(=O)Cc4ccccc4)CC[C@]56C', '[H][C@:48]35[CH2:23][CH:124]=[C:140]1[C@@:42]([CH3:23])([CH2:28][CH2:27][C@@:33]2([CH3:29])[CH2:42][CH2:31][C@@H:40]([CH3:21])[C@H:40]([CH3:18])[C@@:59]12[H])[C@:40]3([CH3:17])[CH2:33][CH2:18][C@@:55]6([H])[C@:38]([CH3:16])([CH3:28])[C@@H:81](O[C:171](=O)[CH2:42][c:135]4[cH:129][cH:129][cH:127][cH:129][cH:129]4)[CH2:28][CH2:39][C@:37]56[CH3:17]', '43 48 H 25.02 -9.97 H 20.05 -14.05 H 21.36 -11.82 C:23 19.54 -14.90 C:24 18.05 -14.86 C:27 23.82 -12.26 C:28 26.23 -7.95 C:26 22.58 -10.10 C:25 20.05 -10.10 C:12 22.57 -8.70 C:21 27.48 -7.26 C:2 17.62 -11.53 C:6 21.33 -13.68 C:22 27.48 -8.70 C:1 18.82 -10.80 C:7 22.57 -12.98 C:15 25.02 -11.53 C:19 25.02 -7.26 C:13 23.80 -9.39 C:11 21.33 -9.39 C:16 26.23 -10.80 C:20 26.23 -6.53 C:4 18.82 -13.68 C:3 17.62 -12.98 C:18 25.02 -8.70 C:14 23.80 -10.80 C:5 20.05 -12.98 C:17 26.23 -9.39 C:8 22.57 -11.53 C:10 20.05 -11.53 C:9 21.33 -10.80 O 16.43 -13.72 C:3001 15.19 -13.07 C:3002 14.01 -13.81 O 15.19 -11.67 C:3003 12.72 -13.15 C:3004 12.72 -11.75 C:3005 11.47 -11.10 C:3006 10.34 -11.84 C:3007 10.34 -13.24 C:3008 11.57 -13.90 C:30 26.21 -5.13 C:29 23.81 -6.56 25 1 -1 27 2 -2 31 3 -2 23 4 -2 23 5 -1 26 6 -2 28 7 -1 29 8 -1 30 9 -1 10 19 2 10 20 1 11 14 1 11 22 1 12 15 1 12 24 1 13 16 1 13 27 1 14 28 1 15 30 1 16 29 1 17 21 1 17 26 1 18 22 1 18 25 1 19 25 1 19 26 1 20 31 1 21 28 1 23 24 1 23 27 1 25 28 1 26 29 1 27 30 1 29 31 1 30 31 1 24 32 -1 32 33 1 33 34 1 33 35 2 34 36 1 37 38 1 38 39 2 39 40 1 40 41 2 36 41 1 36 37 2 22 42 -2 18 43 -1', '43 48 H 25.02 -9.97 H 20.05 -14.05 H 21.36 -11.82 C 19.54 -14.90 C 18.05 -14.86 C 23.82 -12.26 C 26.23 -7.95 C 22.58 -10.10 C 20.05 -10.10 C 22.57 -8.70 C 27.48 -7.26 C 17.62 -11.53 C 21.33 -13.68 C 27.48 -8.70 C 18.82 -10.80 C 22.57 -12.98 C 25.02 -11.53 C 25.02 -7.26 C 23.80 -9.39 C 21.33 -9.39 C 26.23 -10.80 C 26.23 -6.53 C 18.82 -13.68 C 17.62 -12.98 C 25.02 -8.70 C 23.80 -10.80 C 20.05 -12.98 C 26.23 -9.39 C 22.57 -11.53 C 20.05 -11.53 C 21.33 -10.80 O 16.43 -13.72 C 15.19 -13.07 C 14.01 -13.81 O 15.19 -11.67 C 12.72 -13.15 C 12.72 -11.75 C 11.47 -11.10 C 10.34 -11.84 C 10.34 -13.24 C 11.57 -13.90 C 26.21 -5.13 C 23.81 -6.56 25 1 -1 27 2 -2 31 3 -2 23 4 -2 23 5 -1 26 6 -2 28 7 -1 29 8 -1 30 9 -1 10 19 2 10 20 1 11 14 1 11 22 1 12 15 1 12 24 1 13 16 1 13 27 1 14 28 1 15 30 1 16 29 1 17 21 1 17 26 1 18 22 1 18 25 1 19 25 1 19 26 1 20 31 1 21 28 1 23 24 1 23 27 1 25 28 1 26 29 1 27 30 1 29 31 1 30 31 1 24 32 -1 32 33 1 33 34 1 33 35 2 34 36 1 37 38 1 38 39 2 39 40 1 40 41 2 36 41 1 36 37 2 22 42 -2 18 43 -1', '43 48 H 25.02 -9.97 H 20.05 -14.05 H 21.36 -11.82 C:28 19.54 -14.90 C:16 18.05 -14.86 C:23 23.82 -12.26 C:29 26.23 -7.95 C:17 22.58 -10.10 C:17 20.05 -10.10 C:124 22.57 -8.70 C:31 27.48 -7.26 C:28 17.62 -11.53 C:18 21.33 -13.68 C:42 27.48 -8.70 C:39 18.82 -10.80 C:33 22.57 -12.98 C:28 25.02 -11.53 C:40 25.02 -7.26 C:140 23.80 -9.39 C:23 21.33 -9.39 C:27 26.23 -10.80 C:40 26.23 -6.53 C:38 18.82 -13.68 C:81 17.62 -12.98 C:59 25.02 -8.70 C:42 23.80 -10.80 C:55 20.05 -12.98 C:33 26.23 -9.39 C:40 22.57 -11.53 C:37 20.05 -11.53 C:48 21.33 -10.80 O 16.43 -13.72 C:171 15.19 -13.07 C:42 14.01 -13.81 O 15.19 -11.67 C:135 12.72 -13.15 C:129 12.72 -11.75 C:129 11.47 -11.10 C:127 10.34 -11.84 C:129 10.34 -13.24 C:129 11.57 -13.90 C:21 26.21 -5.13 C:18 23.81 -6.56 25 1 -1 27 2 -2 31 3 -2 23 4 -2 23 5 -1 26 6 -2 28 7 -1 29 8 -1 30 9 -1 10 19 2 10 20 1 11 14 1 11 22 1 12 15 1 12 24 1 13 16 1 13 27 1 14 28 1 15 30 1 16 29 1 17 21 1 17 26 1 18 22 1 18 25 1 19 25 1 19 26 1 20 31 1 21 28 1 23 24 1 23 27 1 25 28 1 26 29 1 27 30 1 29 31 1 30 31 1 24 32 -1 32 33 1 33 34 1 33 35 2 34 36 1 37 38 1 38 39 2 39 40 1 40 41 2 36 41 1 36 37 2 22 42 -2 18 43 -1', 'C38H56O2', 544.429, 'C', 'JBRAZSOC_2004_385_2', 1312, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(2517, '', '3_-phenylacetoxyolean-12-en', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([CH3:29])[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]3([CH3:27])[C:13]2=[CH:12][CH2:11][C@@:9]6([H])[C@@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]5([H])[C@:4]([CH3:24])([CH3:23])[C@@H:3](O[C:3001](=O)[CH2:3002][c:3003]4[cH:3008][cH:3007][cH:3006][cH:3005][cH:3004]4)[CH2:2][CH2:1][C@@:10]56[CH3:25]', '[H][C@@]12C[C@](C)(C)CC[C@]1(C)CC[C@]3(C)C2=CC[C@@]6([H])[C@@]3(C)CC[C@@]5([H])[C@](C)(C)[C@@H](OC(=O)Cc4ccccc4)CC[C@@]56C', '[H][C@@:47]12[CH2:47][C@:31]([CH3:24])([CH3:34])[CH2:35][CH2:37][C@:33]1([CH3:28])[CH2:26][CH2:26][C@:42]3([CH3:26])[C:145]2=[CH:122][CH2:24][C@@:48]6([H])[C@@:40]3([CH3:17])[CH2:33][CH2:18][C@@:55]5([H])[C@:38]([CH3:16])([CH3:28])[C@@H:81](O[C:171](=O)[CH2:42][c:135]4[cH:129][cH:129][cH:127][cH:129][cH:129]4)[CH2:27][CH2:38][C@@:37]56[CH3:17]', '43 48 H 20.95 -7.89 H 15.99 -11.97 H 17.30 -9.74 C:29 23.01 -3.30 C:30 21.38 -3.29 C:23 15.48 -12.82 C:24 13.99 -12.78 C:27 19.75 -10.18 C:28 22.17 -5.87 C:26 18.51 -8.02 C:25 15.99 -8.02 C:12 18.50 -6.62 C:21 23.42 -5.18 C:2 13.56 -9.45 C:6 17.27 -11.60 C:22 23.42 -6.62 C:1 14.76 -8.72 C:7 18.50 -10.90 C:15 20.95 -9.45 C:19 20.95 -5.18 C:13 19.73 -7.31 C:11 17.27 -7.31 C:16 22.17 -8.72 C:20 22.17 -4.45 C:4 14.76 -11.60 C:3 13.56 -10.90 C:18 20.95 -6.62 C:14 19.73 -8.72 C:5 15.99 -10.90 C:17 22.17 -7.31 C:8 18.50 -9.45 C:10 15.99 -9.45 C:9 17.27 -8.72 O 12.38 -11.64 C:3001 11.14 -10.99 C:3002 9.96 -11.73 O 11.14 -9.59 C:3003 8.67 -11.07 C:3004 8.67 -9.67 C:3005 7.42 -9.02 C:3006 6.29 -9.76 C:3007 6.29 -11.16 C:3008 7.52 -11.82 27 1 -1 29 2 -2 33 3 -2 24 4 -2 24 5 -1 25 6 -2 25 7 -1 28 8 -2 30 9 -1 31 10 -1 32 11 -1 12 21 2 12 22 1 13 16 1 13 24 1 14 17 1 14 26 1 15 18 1 15 29 1 16 30 1 17 32 1 18 31 1 19 23 1 19 28 1 20 24 1 20 27 1 21 27 1 21 28 1 22 33 1 23 30 1 25 26 1 25 29 1 27 30 1 28 31 1 29 32 1 31 33 1 32 33 1 26 34 -1 34 35 1 35 36 1 35 37 2 36 38 1 39 40 1 40 41 2 41 42 1 42 43 2 38 43 1 38 39 2', '43 48 H 20.95 -7.89 H 15.99 -11.97 H 17.30 -9.74 C 23.01 -3.30 C 21.38 -3.29 C 15.48 -12.82 C 13.99 -12.78 C 19.75 -10.18 C 22.17 -5.87 C 18.51 -8.02 C 15.99 -8.02 C 18.50 -6.62 C 23.42 -5.18 C 13.56 -9.45 C 17.27 -11.60 C 23.42 -6.62 C 14.76 -8.72 C 18.50 -10.90 C 20.95 -9.45 C 20.95 -5.18 C 19.73 -7.31 C 17.27 -7.31 C 22.17 -8.72 C 22.17 -4.45 C 14.76 -11.60 C 13.56 -10.90 C 20.95 -6.62 C 19.73 -8.72 C 15.99 -10.90 C 22.17 -7.31 C 18.50 -9.45 C 15.99 -9.45 C 17.27 -8.72 O 12.38 -11.64 C 11.14 -10.99 C 9.96 -11.73 O 11.14 -9.59 C 8.67 -11.07 C 8.67 -9.67 C 7.42 -9.02 C 6.29 -9.76 C 6.29 -11.16 C 7.52 -11.82 27 1 -1 29 2 -2 33 3 -2 24 4 -2 24 5 -1 25 6 -2 25 7 -1 28 8 -2 30 9 -1 31 10 -1 32 11 -1 12 21 2 12 22 1 13 16 1 13 24 1 14 17 1 14 26 1 15 18 1 15 29 1 16 30 1 17 32 1 18 31 1 19 23 1 19 28 1 20 24 1 20 27 1 21 27 1 21 28 1 22 33 1 23 30 1 25 26 1 25 29 1 27 30 1 28 31 1 29 32 1 31 33 1 32 33 1 26 34 -1 34 35 1 35 36 1 35 37 2 36 38 1 39 40 1 40 41 2 41 42 1 42 43 2 38 43 1 38 39 2', '43 48 H 20.95 -7.89 H 15.99 -11.97 H 17.30 -9.74 C:34 23.01 -3.30 C:24 21.38 -3.29 C:28 15.48 -12.82 C:16 13.99 -12.78 C:26 19.75 -10.18 C:28 22.17 -5.87 C:17 18.51 -8.02 C:17 15.99 -8.02 C:122 18.50 -6.62 C:35 23.42 -5.18 C:27 13.56 -9.45 C:18 17.27 -11.60 C:37 23.42 -6.62 C:38 14.76 -8.72 C:33 18.50 -10.90 C:26 20.95 -9.45 C:47 20.95 -5.18 C:145 19.73 -7.31 C:24 17.27 -7.31 C:26 22.17 -8.72 C:31 22.17 -4.45 C:38 14.76 -11.60 C:81 13.56 -10.90 C:47 20.95 -6.62 C:42 19.73 -8.72 C:55 15.99 -10.90 C:33 22.17 -7.31 C:40 18.50 -9.45 C:37 15.99 -9.45 C:48 17.27 -8.72 O 12.38 -11.64 C:171 11.14 -10.99 C:42 9.96 -11.73 O 11.14 -9.59 C:135 8.67 -11.07 C:129 8.67 -9.67 C:129 7.42 -9.02 C:127 6.29 -9.76 C:129 6.29 -11.16 C:129 7.52 -11.82 27 1 -1 29 2 -2 33 3 -2 24 4 -2 24 5 -1 25 6 -2 25 7 -1 28 8 -2 30 9 -1 31 10 -1 32 11 -1 12 21 2 12 22 1 13 16 1 13 24 1 14 17 1 14 26 1 15 18 1 15 29 1 16 30 1 17 32 1 18 31 1 19 23 1 19 28 1 20 24 1 20 27 1 21 27 1 21 28 1 22 33 1 23 30 1 25 26 1 25 29 1 27 30 1 28 31 1 29 32 1 31 33 1 32 33 1 26 34 -1 34 35 1 35 36 1 35 37 2 36 38 1 39 40 1 40 41 2 41 42 1 42 43 2 38 43 1 38 39 2', 'C38H56O2', 544.429, 'C', 'JBRAZSOC_2004_385_3', 1312, '', '', '1', 1, NULL, NULL),
(2518, '', '', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]1([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@@:13]3([H])[C@@:14]1([CH3:27])[CH2:15][CH2:16][C@@:17]2([CH3:28])[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@H:19]([CH3:29])[C@:18]23[H])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@:4]5([CH3:23])[CH3:24]', '[H][C@@]45CC[C@]1(C)[C@]([H])(CC[C@@]3([H])[C@@]1(C)CC[C@@]2(C)CC[C@@H](C)[C@H](C)[C@]23[H])[C@@]4(C)CC[C@H](O)[C@]5(C)C', '[H][C@@:55]45[CH2:18][CH2:33][C@:40]1([CH3:17])[C@:48]([H])([CH2:23][CH2:124][C@@:139]3([H])[C@@:42]1([CH3:23])[CH2:29][CH2:27][C@@:34]2([CH3:28])[CH2:42][CH2:31][C@@H:40]([CH3:21])[C@H:40]([CH3:17])[C@:59]23[H])[C@@:37]4([CH3:16])[CH2:39][CH2:27][C@H:78](O)[C@:39]5([CH3:28])[CH3:16]', '35 39 H 16.46 -14.14 H 17.68 -11.92 H 20.14 -8.29 H 21.38 -9.97 C:30 22.62 -5.17 C:29 20.14 -6.59 C:24 14.29 -14.93 C:23 16.05 -14.91 C:28 22.63 -8.03 C:25 16.46 -10.18 C:26 18.93 -10.18 C:27 20.14 -12.30 O 12.77 -13.71 C:21 23.88 -7.32 C:2 13.99 -11.61 C:22 23.88 -8.74 C:16 22.63 -10.89 C:1 15.22 -10.89 C:11 17.68 -9.46 C:6 17.68 -13.74 C:12 18.93 -8.74 C:15 21.38 -11.61 C:7 18.93 -13.02 C:20 22.63 -6.59 C:19 21.38 -7.32 C:3 13.99 -13.02 C:4 15.22 -13.74 C:17 22.63 -9.46 C:5 16.46 -13.02 C:9 17.68 -10.89 C:13 20.14 -9.46 C:10 16.46 -11.61 C:8 18.93 -11.61 C:14 20.14 -10.89 C:18 21.38 -8.74 29 1 -2 30 2 -2 31 3 -1 35 4 -1 24 5 -2 25 6 -1 27 7 -1 27 8 -2 28 9 -1 32 10 -1 33 11 -1 34 12 -2 26 13 -1 14 16 1 14 24 1 15 18 1 15 26 1 16 28 1 17 22 1 17 28 1 18 32 1 19 21 1 19 30 1 20 23 1 20 29 1 21 31 1 22 34 1 23 33 1 24 25 1 25 35 1 26 27 1 27 29 1 28 35 1 29 32 1 30 32 1 30 33 1 31 34 1 31 35 1 33 34 1', '35 39 H 16.46 -14.14 H 17.68 -11.92 H 20.14 -8.29 H 21.38 -9.97 C 22.62 -5.17 C 20.14 -6.59 C 14.29 -14.93 C 16.05 -14.91 C 22.63 -8.03 C 16.46 -10.18 C 18.93 -10.18 C 20.14 -12.30 O 12.77 -13.71 C 23.88 -7.32 C 13.99 -11.61 C 23.88 -8.74 C 22.63 -10.89 C 15.22 -10.89 C 17.68 -9.46 C 17.68 -13.74 C 18.93 -8.74 C 21.38 -11.61 C 18.93 -13.02 C 22.63 -6.59 C 21.38 -7.32 C 13.99 -13.02 C 15.22 -13.74 C 22.63 -9.46 C 16.46 -13.02 C 17.68 -10.89 C 20.14 -9.46 C 16.46 -11.61 C 18.93 -11.61 C 20.14 -10.89 C 21.38 -8.74 29 1 -2 30 2 -2 31 3 -1 35 4 -1 24 5 -2 25 6 -1 27 7 -1 27 8 -2 28 9 -1 32 10 -1 33 11 -1 34 12 -2 26 13 -1 14 16 1 14 24 1 15 18 1 15 26 1 16 28 1 17 22 1 17 28 1 18 32 1 19 21 1 19 30 1 20 23 1 20 29 1 21 31 1 22 34 1 23 33 1 24 25 1 25 35 1 26 27 1 27 29 1 28 35 1 29 32 1 30 32 1 30 33 1 31 34 1 31 35 1 33 34 1', '35 39 H 16.46 -14.14 H 17.68 -11.92 H 20.14 -8.29 H 21.38 -9.97 C:21 22.62 -5.17 C:17 20.14 -6.59 C:16 14.29 -14.93 C:28 16.05 -14.91 C:28 22.63 -8.03 C:16 16.46 -10.18 C:17 18.93 -10.18 C:23 20.14 -12.30 O 12.77 -13.71 C:31 23.88 -7.32 C:27 13.99 -11.61 C:42 23.88 -8.74 C:27 22.63 -10.89 C:39 15.22 -10.89 C:23 17.68 -9.46 C:18 17.68 -13.74 C:124 18.93 -8.74 C:29 21.38 -11.61 C:33 18.93 -13.02 C:40 22.63 -6.59 C:40 21.38 -7.32 C:78 13.99 -13.02 C:39 15.22 -13.74 C:34 22.63 -9.46 C:55 16.46 -13.02 C:48 17.68 -10.89 C:139 20.14 -9.46 C:37 16.46 -11.61 C:40 18.93 -11.61 C:42 20.14 -10.89 C:59 21.38 -8.74 29 1 -2 30 2 -2 31 3 -1 35 4 -1 24 5 -2 25 6 -1 27 7 -1 27 8 -2 28 9 -1 32 10 -1 33 11 -1 34 12 -2 26 13 -1 14 16 1 14 24 1 15 18 1 15 26 1 16 28 1 17 22 1 17 28 1 18 32 1 19 21 1 19 30 1 20 23 1 20 29 1 21 31 1 22 34 1 23 33 1 24 25 1 25 35 1 26 27 1 27 29 1 28 35 1 29 32 1 30 32 1 30 33 1 31 34 1 31 35 1 33 34 1', 'C30H52O', 428.352, 'C', 'JBRAZSOC_2004_385_5', 1312, '', '', '1', 1, NULL, NULL),
(2519, '', 'b-Amyrenone,6 b-amyrin', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@@:20]([CH3:29])([CH3:30])[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]5([CH3:27])[C:13]2=[CH:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@:4]([CH3:23])([CH3:24])[C@:5]3([H])[CH2:6][CH2:7][C@:8]45[CH3:26]', '[H][C@@]12C[C@@](C)(C)CC[C@]1(C)CC[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CC[C@H](O)[C@](C)(C)[C@]3([H])CC[C@]45C', '[H][C@@:47]12[CH2:47][C@@:31]([CH3:33])([CH3:24])[CH2:35][CH2:37][C@:33]1([CH3:28])[CH2:27][CH2:26][C@:42]5([CH3:26])[C:145]2=[CH:122][CH2:24][C@:48]4([H])[C@@:38]3([CH3:16])[CH2:39][CH2:27][C@H:79](O)[C@:39]([CH3:28])([CH3:16])[C@:55]3([H])[CH2:19][CH2:33][C@:39]45[CH3:17]', '34 38 H 17.92 -7.88 H 12.95 -11.95 H 14.26 -9.72 C:30 18.35 -3.29 C:29 19.98 -3.30 C:24 10.95 -12.76 C:23 12.44 -12.81 C:28 19.14 -5.86 C:27 16.71 -10.16 C:26 15.47 -8.01 C:25 12.95 -8.01 C:12 15.46 -6.61 C:11 14.23 -7.30 C:21 20.39 -5.17 C:22 20.39 -6.61 C:16 19.14 -8.70 C:6 14.23 -11.58 C:15 17.92 -9.43 C:7 15.46 -10.88 C:2 10.52 -9.43 C:19 17.92 -5.17 C:13 16.69 -7.30 C:3 10.52 -10.88 C:1 11.72 -8.70 C:20 19.14 -4.45 C:4 11.72 -11.58 C:18 17.92 -6.61 C:17 19.14 -7.30 C:5 12.95 -10.88 C:9 14.23 -8.70 C:14 16.69 -8.70 C:8 15.46 -9.43 C:10 12.95 -9.43 O 9.34 -11.62 27 1 -1 29 2 -2 30 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 28 8 -1 31 9 -2 32 10 -1 33 11 -1 12 13 1 12 22 2 13 30 1 14 15 1 14 25 1 15 28 1 16 18 1 16 28 1 17 19 1 17 29 1 18 31 1 19 32 1 20 23 1 20 24 1 21 25 1 21 27 1 22 27 1 22 31 1 23 26 1 24 33 1 26 29 1 27 28 1 29 33 1 30 32 1 30 33 1 31 32 1 23 34 -1', '34 38 H 17.92 -7.88 H 12.95 -11.95 H 14.26 -9.72 C 18.35 -3.29 C 19.98 -3.30 C 10.95 -12.76 C 12.44 -12.81 C 19.14 -5.86 C 16.71 -10.16 C 15.47 -8.01 C 12.95 -8.01 C 15.46 -6.61 C 14.23 -7.30 C 20.39 -5.17 C 20.39 -6.61 C 19.14 -8.70 C 14.23 -11.58 C 17.92 -9.43 C 15.46 -10.88 C 10.52 -9.43 C 17.92 -5.17 C 16.69 -7.30 C 10.52 -10.88 C 11.72 -8.70 C 19.14 -4.45 C 11.72 -11.58 C 17.92 -6.61 C 19.14 -7.30 C 12.95 -10.88 C 14.23 -8.70 C 16.69 -8.70 C 15.46 -9.43 C 12.95 -9.43 O 9.34 -11.62 27 1 -1 29 2 -2 30 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 28 8 -1 31 9 -2 32 10 -1 33 11 -1 12 13 1 12 22 2 13 30 1 14 15 1 14 25 1 15 28 1 16 18 1 16 28 1 17 19 1 17 29 1 18 31 1 19 32 1 20 23 1 20 24 1 21 25 1 21 27 1 22 27 1 22 31 1 23 26 1 24 33 1 26 29 1 27 28 1 29 33 1 30 32 1 30 33 1 31 32 1 23 34 -1', '34 38 H 17.92 -7.88 H 12.95 -11.95 H 14.26 -9.72 C:24 18.35 -3.29 C:33 19.98 -3.30 C:16 10.95 -12.76 C:28 12.44 -12.81 C:28 19.14 -5.86 C:26 16.71 -10.16 C:17 15.47 -8.01 C:16 12.95 -8.01 C:122 15.46 -6.61 C:24 14.23 -7.30 C:35 20.39 -5.17 C:37 20.39 -6.61 C:27 19.14 -8.70 C:19 14.23 -11.58 C:26 17.92 -9.43 C:33 15.46 -10.88 C:27 10.52 -9.43 C:47 17.92 -5.17 C:145 16.69 -7.30 C:79 10.52 -10.88 C:39 11.72 -8.70 C:31 19.14 -4.45 C:39 11.72 -11.58 C:47 17.92 -6.61 C:33 19.14 -7.30 C:55 12.95 -10.88 C:48 14.23 -8.70 C:42 16.69 -8.70 C:39 15.46 -9.43 C:38 12.95 -9.43 O 9.34 -11.62 27 1 -1 29 2 -2 30 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 28 8 -1 31 9 -2 32 10 -1 33 11 -1 12 13 1 12 22 2 13 30 1 14 15 1 14 25 1 15 28 1 16 18 1 16 28 1 17 19 1 17 29 1 18 31 1 19 32 1 20 23 1 20 24 1 21 25 1 21 27 1 22 27 1 22 31 1 23 26 1 24 33 1 26 29 1 27 28 1 29 33 1 30 32 1 30 33 1 31 32 1 23 34 -1', 'C30H50O', 426.344, 'C', 'JBRAZSOC_2004_385_7', 1312, '', '', '1', 1, NULL, NULL),
(2520, '', '3-Epi-amyrin, 3,16-dihydroxyolean-12-ene', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@@:20]([CH3:29])([CH3:30])[CH2:21][CH2:22][C@:17]1([CH3:28])[C@@H:16](O)[CH2:15][C@:14]5([CH3:27])[C:13]2=[CH:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:25])[CH2:1][CH2:2][C@@H:3](O)[C@:4]([CH3:23])([CH3:24])[C@:5]3([H])[CH2:6][CH2:7][C@:8]45[CH3:26]', '[H][C@@]12C[C@@](C)(C)CC[C@]1(C)[C@@H](O)C[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CC[C@@H](O)[C@](C)(C)[C@]3([H])CC[C@]45C', '[H][C@@:49]12[CH2:47][C@@:31]([CH3:33])([CH3:24])[CH2:34][CH2:31][C@:37]1([CH3:22])[C@@H:66](O)[CH2:36][C@:44]5([CH3:27])[C:144]2=[CH:122][CH2:24][C@:47]4([H])[C@@:37]3([CH3:15])[CH2:33][CH2:25][C@@H:76](O)[C@:37]([CH3:28])([CH3:22])[C@:49]3([H])[CH2:18][CH2:33][C@:40]45[CH3:17]', '35 39 H 17.88 -7.89 H 14.22 -9.73 H 12.91 -11.96 C:30 18.31 -3.30 C:29 19.94 -3.31 C:24 10.91 -12.78 C:23 12.40 -12.83 C:27 16.67 -10.17 C:28 19.10 -5.87 C:25 12.91 -8.02 C:26 15.43 -8.02 O 9.31 -11.63 O 20.32 -9.39 C:12 15.42 -6.62 C:11 14.19 -7.31 C:2 10.48 -9.44 C:21 20.34 -5.18 C:1 11.68 -8.71 C:6 14.19 -11.59 C:22 20.34 -6.62 C:7 15.42 -10.89 C:15 17.88 -9.44 C:19 17.88 -5.18 C:13 16.65 -7.31 C:3 10.48 -10.89 C:16 19.10 -8.71 C:20 19.10 -4.46 C:4 11.68 -11.59 C:18 17.88 -6.62 C:9 14.19 -8.71 C:5 12.91 -10.89 C:14 16.65 -8.71 C:17 19.10 -7.31 C:10 12.91 -9.44 C:8 15.42 -9.44 29 1 -1 30 2 -2 31 3 -2 27 4 -1 27 5 -2 28 6 -1 28 7 -2 32 8 -2 33 9 -1 34 10 -1 35 11 -1 25 12 -2 26 13 -1 14 15 1 14 24 2 15 30 1 16 18 1 16 25 1 17 20 1 17 27 1 18 34 1 19 21 1 19 31 1 20 33 1 21 35 1 22 26 1 22 32 1 23 27 1 23 29 1 24 29 1 24 32 1 25 28 1 26 33 1 28 31 1 29 33 1 30 34 1 30 35 1 31 34 1 32 35 1', '35 39 H 17.88 -7.89 H 14.22 -9.73 H 12.91 -11.96 C 18.31 -3.30 C 19.94 -3.31 C 10.91 -12.78 C 12.40 -12.83 C 16.67 -10.17 C 19.10 -5.87 C 12.91 -8.02 C 15.43 -8.02 O 9.31 -11.63 O 20.32 -9.39 C 15.42 -6.62 C 14.19 -7.31 C 10.48 -9.44 C 20.34 -5.18 C 11.68 -8.71 C 14.19 -11.59 C 20.34 -6.62 C 15.42 -10.89 C 17.88 -9.44 C 17.88 -5.18 C 16.65 -7.31 C 10.48 -10.89 C 19.10 -8.71 C 19.10 -4.46 C 11.68 -11.59 C 17.88 -6.62 C 14.19 -8.71 C 12.91 -10.89 C 16.65 -8.71 C 19.10 -7.31 C 12.91 -9.44 C 15.42 -9.44 29 1 -1 30 2 -2 31 3 -2 27 4 -1 27 5 -2 28 6 -1 28 7 -2 32 8 -2 33 9 -1 34 10 -1 35 11 -1 25 12 -2 26 13 -1 14 15 1 14 24 2 15 30 1 16 18 1 16 25 1 17 20 1 17 27 1 18 34 1 19 21 1 19 31 1 20 33 1 21 35 1 22 26 1 22 32 1 23 27 1 23 29 1 24 29 1 24 32 1 25 28 1 26 33 1 28 31 1 29 33 1 30 34 1 30 35 1 31 34 1 32 35 1', '35 39 H 17.88 -7.89 H 14.22 -9.73 H 12.91 -11.96 C:24 18.31 -3.30 C:33 19.94 -3.31 C:22 10.91 -12.78 C:28 12.40 -12.83 C:27 16.67 -10.17 C:22 19.10 -5.87 C:15 12.91 -8.02 C:17 15.43 -8.02 O 9.31 -11.63 O 20.32 -9.39 C:122 15.42 -6.62 C:24 14.19 -7.31 C:25 10.48 -9.44 C:34 20.34 -5.18 C:33 11.68 -8.71 C:18 14.19 -11.59 C:31 20.34 -6.62 C:33 15.42 -10.89 C:36 17.88 -9.44 C:47 17.88 -5.18 C:144 16.65 -7.31 C:76 10.48 -10.89 C:66 19.10 -8.71 C:31 19.10 -4.46 C:37 11.68 -11.59 C:49 17.88 -6.62 C:47 14.19 -8.71 C:49 12.91 -10.89 C:44 16.65 -8.71 C:37 19.10 -7.31 C:37 12.91 -9.44 C:40 15.42 -9.44 29 1 -1 30 2 -2 31 3 -2 27 4 -1 27 5 -2 28 6 -1 28 7 -2 32 8 -2 33 9 -1 34 10 -1 35 11 -1 25 12 -2 26 13 -1 14 15 1 14 24 2 15 30 1 16 18 1 16 25 1 17 20 1 17 27 1 18 34 1 19 21 1 19 31 1 20 33 1 21 35 1 22 26 1 22 32 1 23 27 1 23 29 1 24 29 1 24 32 1 25 28 1 26 33 1 28 31 1 29 33 1 30 34 1 30 35 1 31 34 1 32 35 1', 'C30H50O2', 442.344, 'C', 'JBRAZSOC_2004_385_8', 1312, '', '', '1', 1, NULL, NULL),
(2521, '', '3b 16 b-Diacetoxyolean-12-ene', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([CH3:29])[CH2:21][CH2:22][C@:17]1([CH3:28])[C@@H:16](O[C:16001]([CH3:16002])=O)[CH2:15][C@:14]5([CH3:27])[C:13]2=[CH:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:25])[CH2:1][CH2:2][C@@H:3](O[C:3001]([CH3:3002])=O)[C@@:4]([CH3:24])([CH3:23])[C@:5]3([H])[CH2:6][CH2:7][C@:8]45[CH3:26]', '[H][C@@]12C[C@](C)(C)CC[C@]1(C)[C@@H](OC(C)=O)C[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CC[C@@H](OC(C)=O)[C@@](C)(C)[C@]3([H])CC[C@]45C', '[H][C@@:50]12[CH2:47][C@:31]([CH3:24])([CH3:33])[CH2:34][CH2:31][C@:37]1([CH3:22])[C@@H:70](O[C:171]([CH3:21])=O)[CH2:34][C@:44]5([CH3:27])[C:143]2=[CH:123][CH2:23][C@:47]4([H])[C@@:37]3([CH3:15])[CH2:32][CH2:23][C@@H:78](O[C:171]([CH3:21])=O)[C@@:36]([CH3:23])([CH3:28])[C@:49]3([H])[CH2:18][CH2:32][C@:40]45[CH3:17]', '41 45 H 18.49 -7.89 H 13.52 -11.96 H 14.83 -9.73 C:16002 22.19 -11.46 C:3002 7.49 -11.72 C:29 20.55 -3.31 C:30 18.92 -3.30 C:23 13.01 -12.83 C:24 11.52 -12.78 C:27 17.28 -10.17 C:28 19.71 -5.87 C:25 13.52 -8.02 C:26 16.04 -8.02 O 19.76 -11.51 O 8.68 -9.58 C:12 16.03 -6.62 C:21 20.95 -5.18 C:2 11.09 -9.44 C:6 14.80 -11.59 C:22 20.95 -6.62 C:1 12.29 -8.71 C:7 16.03 -10.89 C:15 18.49 -9.44 C:19 18.49 -5.18 O 20.93 -9.39 O 9.92 -11.63 C:16001 20.96 -10.79 C:3001 8.68 -10.98 C:13 17.26 -7.31 C:11 14.80 -7.31 C:16 19.71 -8.71 C:20 19.71 -4.46 C:4 12.29 -11.59 C:3 11.09 -10.89 C:18 18.49 -6.62 C:5 13.52 -10.89 C:14 17.26 -8.71 C:17 19.71 -7.31 C:10 13.52 -9.44 C:8 16.03 -9.44 C:9 14.80 -8.71 35 1 -1 36 2 -2 41 3 -2 4 27 1 5 28 1 32 6 -2 32 7 -1 33 8 -2 33 9 -1 37 10 -2 38 11 -1 39 12 -1 40 13 -1 14 27 2 15 28 2 16 29 2 16 30 1 17 20 1 17 32 1 18 21 1 18 34 1 19 22 1 19 36 1 20 38 1 21 39 1 22 40 1 23 31 1 23 37 1 24 32 1 24 35 1 25 27 1 31 25 -1 26 28 1 34 26 -2 29 35 1 29 37 1 30 41 1 31 38 1 33 34 1 33 36 1 35 38 1 36 39 1 37 40 1 39 41 1 40 41 1', '41 45 H 18.49 -7.89 H 13.52 -11.96 H 14.83 -9.73 C 22.19 -11.46 C 7.49 -11.72 C 20.55 -3.31 C 18.92 -3.30 C 13.01 -12.83 C 11.52 -12.78 C 17.28 -10.17 C 19.71 -5.87 C 13.52 -8.02 C 16.04 -8.02 O 19.76 -11.51 O 8.68 -9.58 C 16.03 -6.62 C 20.95 -5.18 C 11.09 -9.44 C 14.80 -11.59 C 20.95 -6.62 C 12.29 -8.71 C 16.03 -10.89 C 18.49 -9.44 C 18.49 -5.18 O 20.93 -9.39 O 9.92 -11.63 C 20.96 -10.79 C 8.68 -10.98 C 17.26 -7.31 C 14.80 -7.31 C 19.71 -8.71 C 19.71 -4.46 C 12.29 -11.59 C 11.09 -10.89 C 18.49 -6.62 C 13.52 -10.89 C 17.26 -8.71 C 19.71 -7.31 C 13.52 -9.44 C 16.03 -9.44 C 14.80 -8.71 35 1 -1 36 2 -2 41 3 -2 4 27 1 5 28 1 32 6 -2 32 7 -1 33 8 -2 33 9 -1 37 10 -2 38 11 -1 39 12 -1 40 13 -1 14 27 2 15 28 2 16 29 2 16 30 1 17 20 1 17 32 1 18 21 1 18 34 1 19 22 1 19 36 1 20 38 1 21 39 1 22 40 1 23 31 1 23 37 1 24 32 1 24 35 1 25 27 1 31 25 -1 26 28 1 34 26 -2 29 35 1 29 37 1 30 41 1 31 38 1 33 34 1 33 36 1 35 38 1 36 39 1 37 40 1 39 41 1 40 41 1', '41 45 H 18.49 -7.89 H 13.52 -11.96 H 14.83 -9.73 C:21 22.19 -11.46 C:21 7.49 -11.72 C:33 20.55 -3.31 C:24 18.92 -3.30 C:28 13.01 -12.83 C:23 11.52 -12.78 C:27 17.28 -10.17 C:22 19.71 -5.87 C:15 13.52 -8.02 C:17 16.04 -8.02 O 19.76 -11.51 O 8.68 -9.58 C:123 16.03 -6.62 C:34 20.95 -5.18 C:23 11.09 -9.44 C:18 14.80 -11.59 C:31 20.95 -6.62 C:32 12.29 -8.71 C:32 16.03 -10.89 C:34 18.49 -9.44 C:47 18.49 -5.18 O 20.93 -9.39 O 9.92 -11.63 C:171 20.96 -10.79 C:171 8.68 -10.98 C:143 17.26 -7.31 C:23 14.80 -7.31 C:70 19.71 -8.71 C:31 19.71 -4.46 C:36 12.29 -11.59 C:78 11.09 -10.89 C:50 18.49 -6.62 C:49 13.52 -10.89 C:44 17.26 -8.71 C:37 19.71 -7.31 C:37 13.52 -9.44 C:40 16.03 -9.44 C:47 14.80 -8.71 35 1 -1 36 2 -2 41 3 -2 4 27 1 5 28 1 32 6 -2 32 7 -1 33 8 -2 33 9 -1 37 10 -2 38 11 -1 39 12 -1 40 13 -1 14 27 2 15 28 2 16 29 2 16 30 1 17 20 1 17 32 1 18 21 1 18 34 1 19 22 1 19 36 1 20 38 1 21 39 1 22 40 1 23 31 1 23 37 1 24 32 1 24 35 1 25 27 1 31 25 -1 26 28 1 34 26 -2 29 35 1 29 37 1 30 41 1 31 38 1 33 34 1 33 36 1 35 38 1 36 39 1 37 40 1 39 41 1 40 41 1', 'C34H54O4', 526.385, 'C', 'JBRAZSOC_2004_385_8a', 1312, '', '', '1', 1, NULL, NULL),
(2522, '', '1b,2R-dihydroxy-3b-acetoxy-11-oxours-12-ene', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@@:5]45[CH2:6][CH2:7][C@@:8]3([CH3:26])[C@:14]2([CH3:27])[CH2:15][CH2:16][C@@:17]1([CH3:28])[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@H:19]([CH3:29])[C@@:18]1([H])[C:13]2=[CH:12][C:11](=O)[C@:9]3([H])[C@@:10]4([CH3:25])[C@H:1](O)[C@@H:2](O)[C@H:3](O[C:3001]([CH3:3002])=O)[C@@:4]5([CH3:24])[CH3:23]', '[H][C@@]45CC[C@@]3(C)[C@]2(C)CC[C@@]1(C)CC[C@@H](C)[C@H](C)[C@@]1([H])C2=CC(=O)[C@]3([H])[C@@]4(C)[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@@]5(C)C', '[H][C@@:55]45[CH2:18][CH2:34][C@@:44]3([CH3:18])[C@:45]2([CH3:23])[CH2:28][CH2:26][C@@:32]1([CH3:29])[CH2:42][CH2:33][C@@H:39]([CH3:22])[C@H:39]([CH3:16])[C@@:56]1([H])[C:170]2=[CH:129][C:200](=O)[C@:62]3([H])[C@@:38]4([CH3:16])[C@H:77](O)[C@@H:74](O)[C@H:81](O[C:172]([CH3:22])=O)[C@@:38]5([CH3:17])[CH3:28]', '40 44 H 15.40 -12.08 H 20.38 -8.01 H 16.70 -9.85 C:3002 9.37 -11.84 C:30 21.60 -3.18 C:29 19.17 -4.60 C:23 14.89 -12.96 C:24 13.41 -12.91 C:28 21.61 -5.99 C:27 19.17 -10.29 C:26 17.92 -8.14 C:25 15.40 -8.14 O 10.51 -9.70 O 15.46 -6.73 O 11.78 -8.85 O 14.14 -7.44 C:12 17.91 -6.74 C:21 22.85 -5.30 C:22 22.85 -6.74 C:16 21.61 -8.84 C:15 20.38 -9.56 C:6 16.67 -11.71 C:7 17.91 -11.01 O 11.79 -11.76 C:3001 10.51 -11.10 C:11 16.67 -7.43 C:13 19.15 -7.43 C:20 21.61 -4.57 C:19 20.38 -5.30 C:2 12.98 -9.56 C:1 14.17 -8.84 C:3 12.98 -11.01 C:4 14.17 -11.71 C:17 21.61 -7.43 C:14 19.15 -8.84 C:5 15.40 -11.01 C:18 20.38 -6.74 C:9 16.67 -8.84 C:8 17.91 -9.56 C:10 15.40 -9.56 36 1 -2 37 2 -1 38 3 -2 4 25 1 28 5 -2 29 6 -1 33 7 -2 33 8 -1 34 9 -1 35 10 -2 39 11 -1 40 12 -1 13 25 2 14 26 2 30 15 -2 31 16 -1 17 26 1 17 27 2 18 19 1 18 28 1 19 34 1 20 21 1 20 34 1 21 35 1 22 23 1 22 36 1 23 39 1 24 25 1 32 24 -1 26 38 1 27 35 1 27 37 1 28 29 1 29 37 1 30 31 1 30 32 1 31 40 1 32 33 1 33 36 1 34 37 1 35 39 1 36 40 1 38 39 1 38 40 1', '40 44 H 15.40 -12.08 H 20.38 -8.01 H 16.70 -9.85 C 9.37 -11.84 C 21.60 -3.18 C 19.17 -4.60 C 14.89 -12.96 C 13.41 -12.91 C 21.61 -5.99 C 19.17 -10.29 C 17.92 -8.14 C 15.40 -8.14 O 10.51 -9.70 O 15.46 -6.73 O 11.78 -8.85 O 14.14 -7.44 C 17.91 -6.74 C 22.85 -5.30 C 22.85 -6.74 C 21.61 -8.84 C 20.38 -9.56 C 16.67 -11.71 C 17.91 -11.01 O 11.79 -11.76 C 10.51 -11.10 C 16.67 -7.43 C 19.15 -7.43 C 21.61 -4.57 C 20.38 -5.30 C 12.98 -9.56 C 14.17 -8.84 C 12.98 -11.01 C 14.17 -11.71 C 21.61 -7.43 C 19.15 -8.84 C 15.40 -11.01 C 20.38 -6.74 C 16.67 -8.84 C 17.91 -9.56 C 15.40 -9.56 36 1 -2 37 2 -1 38 3 -2 4 25 1 28 5 -2 29 6 -1 33 7 -2 33 8 -1 34 9 -1 35 10 -2 39 11 -1 40 12 -1 13 25 2 14 26 2 30 15 -2 31 16 -1 17 26 1 17 27 2 18 19 1 18 28 1 19 34 1 20 21 1 20 34 1 21 35 1 22 23 1 22 36 1 23 39 1 24 25 1 32 24 -1 26 38 1 27 35 1 27 37 1 28 29 1 29 37 1 30 31 1 30 32 1 31 40 1 32 33 1 33 36 1 34 37 1 35 39 1 36 40 1 38 39 1 38 40 1', '40 44 H 15.40 -12.08 H 20.38 -8.01 H 16.70 -9.85 C:22 9.37 -11.84 C:22 21.60 -3.18 C:16 19.17 -4.60 C:28 14.89 -12.96 C:17 13.41 -12.91 C:29 21.61 -5.99 C:23 19.17 -10.29 C:18 17.92 -8.14 C:16 15.40 -8.14 O 10.51 -9.70 O 15.46 -6.73 O 11.78 -8.85 O 14.14 -7.44 C:129 17.91 -6.74 C:33 22.85 -5.30 C:42 22.85 -6.74 C:26 21.61 -8.84 C:28 20.38 -9.56 C:18 16.67 -11.71 C:34 17.91 -11.01 O 11.79 -11.76 C:172 10.51 -11.10 C:200 16.67 -7.43 C:170 19.15 -7.43 C:39 21.61 -4.57 C:39 20.38 -5.30 C:74 12.98 -9.56 C:77 14.17 -8.84 C:81 12.98 -11.01 C:38 14.17 -11.71 C:32 21.61 -7.43 C:45 19.15 -8.84 C:55 15.40 -11.01 C:56 20.38 -6.74 C:62 16.67 -8.84 C:44 17.91 -9.56 C:38 15.40 -9.56 36 1 -2 37 2 -1 38 3 -2 4 25 1 28 5 -2 29 6 -1 33 7 -2 33 8 -1 34 9 -1 35 10 -2 39 11 -1 40 12 -1 13 25 2 14 26 2 30 15 -2 31 16 -1 17 26 1 17 27 2 18 19 1 18 28 1 19 34 1 20 21 1 20 34 1 21 35 1 22 23 1 22 36 1 23 39 1 24 25 1 32 24 -1 26 38 1 27 35 1 27 37 1 28 29 1 29 37 1 30 31 1 30 32 1 31 40 1 32 33 1 33 36 1 34 37 1 35 39 1 36 40 1 38 39 1 38 40 1', 'C32H50O5', 514.363, 'C', 'JNP_2004_67_118_1', 2282, '', '', '1', 1, NULL, NULL),
(2523, '', '2a,20b-dihydroxy-3b-acetoxyurs-9(11),-12-diene', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]1([CH3:26])[C:9](=[CH:11][CH:12]=[C:13]2[C@@:14]1([CH3:27])[CH2:15][CH2:16][C@@:17]3([CH3:28])[CH2:22][CH2:21][C@:20]([CH3:30])(O)[C@H:19]([CH3:29])[C@@:18]23[H])[C@@:10]4([CH3:25])[CH2:1][C@@H:2](O)[C@H:3](O[C:3001]([CH3:3002])=O)[C@@:4]5([CH3:24])[CH3:23]', '[H][C@@]45CC[C@]1(C)C(=CC=C2[C@@]1(C)CC[C@@]3(C)CC[C@](C)(O)[C@H](C)[C@@]23[H])[C@@]4(C)C[C@@H](O)[C@H](OC(C)=O)[C@@]5(C)C', '[H][C@@:46]45[CH2:19][CH2:32][C@:42]1([CH3:18])[C:151](=[CH:120][CH:122]=[C:148]2[C@@:44]1([CH3:24])[CH2:28][CH2:27][C@@:33]3([CH3:29])[CH2:35][CH2:36][C@:71]([CH3:31])(O)[C@H:40]([CH3:13])[C@@:52]23[H])[C@@:43]4([CH3:19])[CH2:44][C@@H:73](O)[C@H:79](O[C:170]([CH3:21])=O)[C@@:38]5([CH3:17])[CH3:28]', '38 42 H 15.43 -11.73 H 20.37 -7.69 C:3002 9.44 -11.49 C:29 19.16 -4.28 C:23 14.92 -12.60 C:24 13.45 -12.55 C:30 22.79 -3.53 C:28 21.59 -5.67 C:26 17.92 -7.82 C:27 19.16 -9.95 C:25 15.43 -7.82 O 10.58 -9.36 O 11.83 -8.53 O 20.39 -3.53 C:11 16.69 -7.11 C:12 17.91 -6.41 C:21 22.82 -4.98 C:22 22.82 -6.41 C:16 21.59 -8.52 C:15 20.37 -9.22 C:7 17.91 -10.67 C:6 16.69 -11.36 C:1 14.21 -8.52 O 11.84 -11.41 C:3001 10.58 -10.75 C:9 16.69 -8.52 C:13 19.14 -7.11 C:2 13.02 -9.22 C:19 20.37 -4.98 C:3 13.02 -10.67 C:4 14.21 -11.36 C:20 21.59 -4.25 C:17 21.59 -7.11 C:8 17.91 -9.22 C:14 19.14 -8.52 C:10 15.43 -9.22 C:5 15.43 -10.67 C:18 20.37 -6.41 37 1 -2 38 2 -1 3 25 1 29 4 -1 31 5 -2 31 6 -1 32 7 -2 33 8 -1 34 9 -1 35 10 -2 36 11 -1 12 25 2 28 13 -2 32 14 -1 15 16 1 15 26 2 16 27 2 17 18 1 17 32 1 18 33 1 19 20 1 19 33 1 20 35 1 21 22 1 21 34 1 22 37 1 23 28 1 23 36 1 24 25 1 30 24 -1 26 34 1 26 36 1 27 35 1 27 38 1 28 30 1 29 32 1 29 38 1 30 31 1 31 37 1 33 38 1 34 35 1 36 37 1', '38 42 H 15.43 -11.73 H 20.37 -7.69 C 9.44 -11.49 C 19.16 -4.28 C 14.92 -12.60 C 13.45 -12.55 C 22.79 -3.53 C 21.59 -5.67 C 17.92 -7.82 C 19.16 -9.95 C 15.43 -7.82 O 10.58 -9.36 O 11.83 -8.53 O 20.39 -3.53 C 16.69 -7.11 C 17.91 -6.41 C 22.82 -4.98 C 22.82 -6.41 C 21.59 -8.52 C 20.37 -9.22 C 17.91 -10.67 C 16.69 -11.36 C 14.21 -8.52 O 11.84 -11.41 C 10.58 -10.75 C 16.69 -8.52 C 19.14 -7.11 C 13.02 -9.22 C 20.37 -4.98 C 13.02 -10.67 C 14.21 -11.36 C 21.59 -4.25 C 21.59 -7.11 C 17.91 -9.22 C 19.14 -8.52 C 15.43 -9.22 C 15.43 -10.67 C 20.37 -6.41 37 1 -2 38 2 -1 3 25 1 29 4 -1 31 5 -2 31 6 -1 32 7 -2 33 8 -1 34 9 -1 35 10 -2 36 11 -1 12 25 2 28 13 -2 32 14 -1 15 16 1 15 26 2 16 27 2 17 18 1 17 32 1 18 33 1 19 20 1 19 33 1 20 35 1 21 22 1 21 34 1 22 37 1 23 28 1 23 36 1 24 25 1 30 24 -1 26 34 1 26 36 1 27 35 1 27 38 1 28 30 1 29 32 1 29 38 1 30 31 1 31 37 1 33 38 1 34 35 1 36 37 1', '38 42 H 15.43 -11.73 H 20.37 -7.69 C:21 9.44 -11.49 C:13 19.16 -4.28 C:28 14.92 -12.60 C:17 13.45 -12.55 C:31 22.79 -3.53 C:29 21.59 -5.67 C:18 17.92 -7.82 C:24 19.16 -9.95 C:19 15.43 -7.82 O 10.58 -9.36 O 11.83 -8.53 O 20.39 -3.53 C:120 16.69 -7.11 C:122 17.91 -6.41 C:36 22.82 -4.98 C:35 22.82 -6.41 C:27 21.59 -8.52 C:28 20.37 -9.22 C:32 17.91 -10.67 C:19 16.69 -11.36 C:44 14.21 -8.52 O 11.84 -11.41 C:170 10.58 -10.75 C:151 16.69 -8.52 C:148 19.14 -7.11 C:73 13.02 -9.22 C:40 20.37 -4.98 C:79 13.02 -10.67 C:38 14.21 -11.36 C:71 21.59 -4.25 C:33 21.59 -7.11 C:42 17.91 -9.22 C:44 19.14 -8.52 C:43 15.43 -9.22 C:46 15.43 -10.67 C:52 20.37 -6.41 37 1 -2 38 2 -1 3 25 1 29 4 -1 31 5 -2 31 6 -1 32 7 -2 33 8 -1 34 9 -1 35 10 -2 36 11 -1 12 25 2 28 13 -2 32 14 -1 15 16 1 15 26 2 16 27 2 17 18 1 17 32 1 18 33 1 19 20 1 19 33 1 20 35 1 21 22 1 21 34 1 22 37 1 23 28 1 23 36 1 24 25 1 30 24 -1 26 34 1 26 36 1 27 35 1 27 38 1 28 30 1 29 32 1 29 38 1 30 31 1 31 37 1 33 38 1 34 35 1 36 37 1', 'C32H50O4', 498.356, 'C', 'JNP_2004_67_118_2', 2282, '', '', '1', 1, NULL, NULL),
(2524, '', '1b,2a-Dihydroxy-3b-acetoxyurs-9(11),12-diene', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]1([CH3:26])[C:9](=[CH:11][CH:12]=[C:13]2[C@@:14]1([CH3:27])[CH2:15][CH2:16][C@@:17]3([CH3:28])[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@H:19]([CH3:29])[C@@:18]23[H])[C@@:10]4([CH3:25])[C@H:1](O)[C@@H:2](O)[C@H:3](O[C:3001]([CH3:3002])=O)[C@@:4]5([CH3:24])[CH3:23]', '[H][C@@]45CC[C@]1(C)C(=CC=C2[C@@]1(C)CC[C@@]3(C)CC[C@@H](C)[C@H](C)[C@@]23[H])[C@@]4(C)[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@@]5(C)C', '[H][C@@:45]45[CH2:18][CH2:31][C@:41]1([CH3:18])[C:152](=[CH:120][CH:121]=[C:149]2[C@@:45]1([CH3:22])[CH2:27][CH2:26][C@@:31]3([CH3:29])[CH2:42][CH2:32][C@@H:39]([CH3:22])[C@H:39]([CH3:17])[C@@:48]23[H])[C@@:43]4([CH3:16])[C@H:80](O)[C@@H:72](O)[C@H:81](O[C:172]([CH3:21])=O)[C@@:39]5([CH3:18])[CH3:28]', '38 42 H 15.41 -12.05 H 20.35 -8.00 C:3002 9.42 -11.81 C:30 21.56 -3.18 C:29 19.14 -4.61 C:23 14.90 -12.92 C:24 13.43 -12.87 C:28 21.57 -6.00 C:27 19.14 -10.27 C:26 17.90 -8.13 C:25 15.41 -8.13 O 10.56 -9.68 O 11.81 -8.85 O 14.16 -7.45 C:12 17.89 -6.74 C:11 16.67 -7.44 C:21 22.80 -5.31 C:22 22.80 -6.74 C:16 21.57 -8.84 C:15 20.35 -9.54 C:7 17.89 -10.99 C:6 16.67 -11.68 O 11.82 -11.73 C:3001 10.56 -11.07 C:13 19.12 -7.44 C:9 16.67 -8.84 C:20 21.57 -4.58 C:19 20.35 -5.31 C:2 13.00 -9.54 C:1 14.19 -8.84 C:3 13.00 -10.99 C:4 14.19 -11.68 C:17 21.57 -7.44 C:14 19.12 -8.84 C:8 17.89 -9.54 C:5 15.41 -10.99 C:18 20.35 -6.74 C:10 15.41 -9.54 36 1 -2 37 2 -1 3 24 1 27 4 -2 28 5 -1 32 6 -2 32 7 -1 33 8 -1 34 9 -2 35 10 -1 38 11 -1 12 24 2 29 13 -2 30 14 -1 15 16 1 15 25 2 16 26 2 17 18 1 17 27 1 18 33 1 19 20 1 19 33 1 20 34 1 21 22 1 21 35 1 22 36 1 23 24 1 31 23 -1 25 34 1 25 37 1 26 35 1 26 38 1 27 28 1 28 37 1 29 30 1 29 31 1 30 38 1 31 32 1 32 36 1 33 37 1 34 35 1 36 38 1', '38 42 H 15.41 -12.05 H 20.35 -8.00 C 9.42 -11.81 C 21.56 -3.18 C 19.14 -4.61 C 14.90 -12.92 C 13.43 -12.87 C 21.57 -6.00 C 19.14 -10.27 C 17.90 -8.13 C 15.41 -8.13 O 10.56 -9.68 O 11.81 -8.85 O 14.16 -7.45 C 17.89 -6.74 C 16.67 -7.44 C 22.80 -5.31 C 22.80 -6.74 C 21.57 -8.84 C 20.35 -9.54 C 17.89 -10.99 C 16.67 -11.68 O 11.82 -11.73 C 10.56 -11.07 C 19.12 -7.44 C 16.67 -8.84 C 21.57 -4.58 C 20.35 -5.31 C 13.00 -9.54 C 14.19 -8.84 C 13.00 -10.99 C 14.19 -11.68 C 21.57 -7.44 C 19.12 -8.84 C 17.89 -9.54 C 15.41 -10.99 C 20.35 -6.74 C 15.41 -9.54 36 1 -2 37 2 -1 3 24 1 27 4 -2 28 5 -1 32 6 -2 32 7 -1 33 8 -1 34 9 -2 35 10 -1 38 11 -1 12 24 2 29 13 -2 30 14 -1 15 16 1 15 25 2 16 26 2 17 18 1 17 27 1 18 33 1 19 20 1 19 33 1 20 34 1 21 22 1 21 35 1 22 36 1 23 24 1 31 23 -1 25 34 1 25 37 1 26 35 1 26 38 1 27 28 1 28 37 1 29 30 1 29 31 1 30 38 1 31 32 1 32 36 1 33 37 1 34 35 1 36 38 1', '38 42 H 15.41 -12.05 H 20.35 -8.00 C:21 9.42 -11.81 C:22 21.56 -3.18 C:17 19.14 -4.61 C:28 14.90 -12.92 C:18 13.43 -12.87 C:29 21.57 -6.00 C:22 19.14 -10.27 C:18 17.90 -8.13 C:16 15.41 -8.13 O 10.56 -9.68 O 11.81 -8.85 O 14.16 -7.45 C:121 17.89 -6.74 C:120 16.67 -7.44 C:32 22.80 -5.31 C:42 22.80 -6.74 C:26 21.57 -8.84 C:27 20.35 -9.54 C:31 17.89 -10.99 C:18 16.67 -11.68 O 11.82 -11.73 C:172 10.56 -11.07 C:149 19.12 -7.44 C:152 16.67 -8.84 C:39 21.57 -4.58 C:39 20.35 -5.31 C:72 13.00 -9.54 C:80 14.19 -8.84 C:81 13.00 -10.99 C:39 14.19 -11.68 C:31 21.57 -7.44 C:45 19.12 -8.84 C:41 17.89 -9.54 C:45 15.41 -10.99 C:48 20.35 -6.74 C:43 15.41 -9.54 36 1 -2 37 2 -1 3 24 1 27 4 -2 28 5 -1 32 6 -2 32 7 -1 33 8 -1 34 9 -2 35 10 -1 38 11 -1 12 24 2 29 13 -2 30 14 -1 15 16 1 15 25 2 16 26 2 17 18 1 17 27 1 18 33 1 19 20 1 19 33 1 20 34 1 21 22 1 21 35 1 22 36 1 23 24 1 31 23 -1 25 34 1 25 37 1 26 35 1 26 38 1 27 28 1 28 37 1 29 30 1 29 31 1 30 38 1 31 32 1 32 36 1 33 37 1 34 35 1 36 38 1', 'C32H50O4', 498.356, 'C', 'JNP_2004_67_118_3', 2282, '', '', '1', 1, NULL, NULL),
(2525, '', '1b,2a-dihydroxy-3b-acetoxyolean-9(11),12-diene (', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([CH3:29])[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]3([CH3:27])[C:13]2=[CH:12][CH:11]=[C:9]4[C@@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]5([H])[C@:4]([CH3:24])([CH3:23])[C@@H:3](O[C:3001]([CH3:3002])=[O:12])[C@H:2](O)[C@@H:1](O)[C@:10]45[CH3:25]', '[H][C@@]12C[C@](C)(C)CC[C@]1(C)CC[C@]3(C)C2=CC=C4[C@@]3(C)CC[C@@]5([H])[C@](C)(C)[C@@H](OC(C)=O)[C@H](O)[C@@H](O)[C@]45C', '[H][C@@:49]12[CH2:46][C@:31]([CH3:23])([CH3:33])[CH2:34][CH2:38][C@:33]1([CH3:28])[CH2:26][CH2:28][C@:45]3([CH3:22])[C:150]2=[CH:120][CH:120]=[C:152]4[C@@:41]3([CH3:21])[CH2:31][CH2:18][C@@:46]5([H])[C@:39]([CH3:17])([CH3:28])[C@@H:81](O[C:172]([CH3:21])=[O:120])[C@H:72](O)[C@@H:80](O)[C@:43]45[CH3:20]', '38 42 H 19.05 -7.89 H 14.12 -11.93 C:3002 8.13 -11.70 C:29 21.09 -3.33 C:30 19.48 -3.32 C:23 13.61 -12.80 C:24 12.14 -12.76 C:28 20.27 -5.89 C:27 17.85 -10.16 C:26 16.61 -8.02 C:25 14.12 -8.02 O:12 9.31 -9.58 O 10.52 -8.72 O 12.88 -7.33 C:12 16.60 -6.63 C:11 15.39 -7.32 C:21 21.50 -5.21 C:22 21.50 -6.63 C:16 20.27 -8.71 C:15 19.05 -9.44 C:7 16.60 -10.87 C:6 15.39 -11.57 C:19 19.05 -5.21 O 10.54 -11.62 C:3001 9.31 -10.96 C:13 17.83 -7.32 C:9 15.39 -8.71 C:2 11.71 -9.44 C:1 12.90 -8.71 C:3 11.71 -10.87 C:20 20.27 -4.48 C:4 12.90 -11.57 C:18 19.05 -6.63 C:17 20.27 -7.32 C:14 17.83 -8.71 C:8 16.60 -9.44 C:5 14.12 -10.87 C:10 14.12 -9.44 33 1 -1 37 2 -2 3 25 1 31 4 -2 31 5 -1 32 6 -2 32 7 -1 34 8 -1 35 9 -2 36 10 -1 38 11 -1 12 25 2 28 13 -2 29 14 -1 15 16 1 15 26 2 16 27 2 17 18 1 17 31 1 18 34 1 19 20 1 19 34 1 20 35 1 21 22 1 21 36 1 22 37 1 23 31 1 23 33 1 24 25 1 30 24 -1 26 33 1 26 35 1 27 36 1 27 38 1 28 29 1 28 30 1 29 38 1 30 32 1 32 37 1 33 34 1 35 36 1 37 38 1', '38 42 H 19.05 -7.89 H 14.12 -11.93 C 8.13 -11.70 C 21.09 -3.33 C 19.48 -3.32 C 13.61 -12.80 C 12.14 -12.76 C 20.27 -5.89 C 17.85 -10.16 C 16.61 -8.02 C 14.12 -8.02 O 9.31 -9.58 O 10.52 -8.72 O 12.88 -7.33 C 16.60 -6.63 C 15.39 -7.32 C 21.50 -5.21 C 21.50 -6.63 C 20.27 -8.71 C 19.05 -9.44 C 16.60 -10.87 C 15.39 -11.57 C 19.05 -5.21 O 10.54 -11.62 C 9.31 -10.96 C 17.83 -7.32 C 15.39 -8.71 C 11.71 -9.44 C 12.90 -8.71 C 11.71 -10.87 C 20.27 -4.48 C 12.90 -11.57 C 19.05 -6.63 C 20.27 -7.32 C 17.83 -8.71 C 16.60 -9.44 C 14.12 -10.87 C 14.12 -9.44 33 1 -1 37 2 -2 3 25 1 31 4 -2 31 5 -1 32 6 -2 32 7 -1 34 8 -1 35 9 -2 36 10 -1 38 11 -1 12 25 2 28 13 -2 29 14 -1 15 16 1 15 26 2 16 27 2 17 18 1 17 31 1 18 34 1 19 20 1 19 34 1 20 35 1 21 22 1 21 36 1 22 37 1 23 31 1 23 33 1 24 25 1 30 24 -1 26 33 1 26 35 1 27 36 1 27 38 1 28 29 1 28 30 1 29 38 1 30 32 1 32 37 1 33 34 1 35 36 1 37 38 1', '38 42 H 19.05 -7.89 H 14.12 -11.93 C:21 8.13 -11.70 C:33 21.09 -3.33 C:23 19.48 -3.32 C:28 13.61 -12.80 C:17 12.14 -12.76 C:28 20.27 -5.89 C:22 17.85 -10.16 C:21 16.61 -8.02 C:20 14.12 -8.02 O:120 9.31 -9.58 O 10.52 -8.72 O 12.88 -7.33 C:120 16.60 -6.63 C:120 15.39 -7.32 C:34 21.50 -5.21 C:38 21.50 -6.63 C:26 20.27 -8.71 C:28 19.05 -9.44 C:31 16.60 -10.87 C:18 15.39 -11.57 C:46 19.05 -5.21 O 10.54 -11.62 C:172 9.31 -10.96 C:150 17.83 -7.32 C:152 15.39 -8.71 C:72 11.71 -9.44 C:80 12.90 -8.71 C:81 11.71 -10.87 C:31 20.27 -4.48 C:39 12.90 -11.57 C:49 19.05 -6.63 C:33 20.27 -7.32 C:45 17.83 -8.71 C:41 16.60 -9.44 C:46 14.12 -10.87 C:43 14.12 -9.44 33 1 -1 37 2 -2 3 25 1 31 4 -2 31 5 -1 32 6 -2 32 7 -1 34 8 -1 35 9 -2 36 10 -1 38 11 -1 12 25 2 28 13 -2 29 14 -1 15 16 1 15 26 2 16 27 2 17 18 1 17 31 1 18 34 1 19 20 1 19 34 1 20 35 1 21 22 1 21 36 1 22 37 1 23 31 1 23 33 1 24 25 1 30 24 -1 26 33 1 26 35 1 27 36 1 27 38 1 28 29 1 28 30 1 29 38 1 30 32 1 32 37 1 33 34 1 35 36 1 37 38 1', 'C32H50O4', 498.356, 'C', 'JNP_2004_67_118_4', 2282, '', '', '1', 1, NULL, NULL),
(2526, '', '28-Acetyloxy-6r,7r:21b,28-diepoxytaraxer-3r-ol', 'Terpenoids', 'Triterpenoids', 'Taraxeranes', '[H][C@:9]46[CH2:11][CH2:12][C@:13]2([CH3:27])[C:14](=[CH:15][CH2:16][C@:17]13[CH2:22][C@H:21](O[C@@H:28]1O[C:28001]([CH3:28002])=O)[C@@:20]([CH3:30])([CH3:29])[CH2:19][C@@:18]23[H])[C@:8]4([CH3:26])[C@@H:7]5O[C@@H:6]5[C@@:5]7([H])[C@:4]([CH3:24])([CH3:23])[C@H:3](O)[CH2:2][CH2:1][C@:10]67[CH3:25]', '[H][C@]46CC[C@]2(C)C(=CC[C@]13C[C@H](O[C@@H]1OC(C)=O)[C@@](C)(C)C[C@@]23[H])[C@]4(C)[C@@H]5O[C@@H]5[C@@]7([H])[C@](C)(C)[C@H](O)CC[C@]67C', '[H][C@:47]46[CH2:19][CH2:32][C@:38]2([CH3:20])[C:162](=[CH:119][CH2:35][C@:57]13[CH2:28][C@H:80](O[C@@H:97]1O[C:170]([CH3:22])=O)[C@@:25]([CH3:32])([CH3:22])[CH2:42][C@@:45]23[H])[C@:44]4([CH3:24])[C@@H:73]5O[C@@H:67]5[C@@:53]7([H])[C@:41]([CH3:16])([CH3:28])[C@H:76](O)[CH2:25][CH2:33][C@:37]67[CH3:15]', '40 46 C:29 18.70 -3.35 C:30 17.10 -3.34 C:23 11.28 -12.75 C:24 9.81 -12.70 C:25 11.78 -8.00 C:26 14.26 -8.00 C:12 14.25 -6.63 C:2 9.38 -9.42 C:11 13.03 -7.30 C:6 13.03 -11.53 C:3 9.38 -10.83 C:1 10.57 -8.71 C:21 19.11 -5.22 C:22 19.11 -6.63 C:16 17.90 -8.71 C:15 16.68 -9.42 C:7 14.25 -10.83 C:19 16.68 -5.22 C:13 15.47 -7.30 C:18 16.68 -6.63 C:9 13.03 -8.71 C:5 11.78 -10.83 C:20 17.90 -4.50 C:4 10.57 -11.53 C:17 17.90 -7.30 C:14 15.47 -8.71 C:10 11.78 -9.42 C:8 14.25 -9.42 H 11.78 -11.88 H 13.06 -9.70 H 16.68 -7.87 C:27 15.47 -5.92 O 14.23 -12.20 O 8.20 -11.54 C:28 19.10 -7.97 O 20.29 -5.92 O 19.11 -9.35 C:28001 20.31 -10.03 C:28002 20.32 -11.40 O 21.50 -9.33 23 1 -2 23 2 -1 24 3 -2 24 4 -1 27 5 -1 28 6 -1 7 9 1 7 19 1 8 11 1 8 12 1 9 21 1 10 17 1 10 22 1 11 24 1 12 27 1 13 14 1 13 23 1 14 25 1 15 16 1 15 25 1 16 26 2 17 28 1 18 20 1 18 23 1 19 20 1 19 26 1 20 25 1 21 27 1 21 28 1 22 24 1 22 27 1 26 28 1 22 29 -2 21 30 -2 20 31 -1 19 32 -2 10 33 -2 17 33 -2 11 34 -2 25 35 -1 13 36 -1 35 36 1 35 37 -2 37 38 1 38 39 1 38 40 2', '40 46 C 18.70 -3.35 C 17.10 -3.34 C 11.28 -12.75 C 9.81 -12.70 C 11.78 -8.00 C 14.26 -8.00 C 14.25 -6.63 C 9.38 -9.42 C 13.03 -7.30 C 13.03 -11.53 C 9.38 -10.83 C 10.57 -8.71 C 19.11 -5.22 C 19.11 -6.63 C 17.90 -8.71 C 16.68 -9.42 C 14.25 -10.83 C 16.68 -5.22 C 15.47 -7.30 C 16.68 -6.63 C 13.03 -8.71 C 11.78 -10.83 C 17.90 -4.50 C 10.57 -11.53 C 17.90 -7.30 C 15.47 -8.71 C 11.78 -9.42 C 14.25 -9.42 H 11.78 -11.88 H 13.06 -9.70 H 16.68 -7.87 C 15.47 -5.92 O 14.23 -12.20 O 8.20 -11.54 C 19.10 -7.97 O 20.29 -5.92 O 19.11 -9.35 C 20.31 -10.03 C 20.32 -11.40 O 21.50 -9.33 23 1 -2 23 2 -1 24 3 -2 24 4 -1 27 5 -1 28 6 -1 7 9 1 7 19 1 8 11 1 8 12 1 9 21 1 10 17 1 10 22 1 11 24 1 12 27 1 13 14 1 13 23 1 14 25 1 15 16 1 15 25 1 16 26 2 17 28 1 18 20 1 18 23 1 19 20 1 19 26 1 20 25 1 21 27 1 21 28 1 22 24 1 22 27 1 26 28 1 22 29 -2 21 30 -2 20 31 -1 19 32 -2 10 33 -2 17 33 -2 11 34 -2 25 35 -1 13 36 -1 35 36 1 35 37 -2 37 38 1 38 39 1 38 40 2', '40 46 C:22 18.70 -3.35 C:32 17.10 -3.34 C:28 11.28 -12.75 C:16 9.81 -12.70 C:15 11.78 -8.00 C:24 14.26 -8.00 C:32 14.25 -6.63 C:25 9.38 -9.42 C:19 13.03 -7.30 C:67 13.03 -11.53 C:76 9.38 -10.83 C:33 10.57 -8.71 C:80 19.11 -5.22 C:28 19.11 -6.63 C:35 17.90 -8.71 C:119 16.68 -9.42 C:73 14.25 -10.83 C:42 16.68 -5.22 C:38 15.47 -7.30 C:45 16.68 -6.63 C:47 13.03 -8.71 C:53 11.78 -10.83 C:25 17.90 -4.50 C:41 10.57 -11.53 C:57 17.90 -7.30 C:162 15.47 -8.71 C:37 11.78 -9.42 C:44 14.25 -9.42 H 11.78 -11.88 H 13.06 -9.70 H 16.68 -7.87 C:20 15.47 -5.92 O 14.23 -12.20 O 8.20 -11.54 C:97 19.10 -7.97 O 20.29 -5.92 O 19.11 -9.35 C:170 20.31 -10.03 C:22 20.32 -11.40 O 21.50 -9.33 23 1 -2 23 2 -1 24 3 -2 24 4 -1 27 5 -1 28 6 -1 7 9 1 7 19 1 8 11 1 8 12 1 9 21 1 10 17 1 10 22 1 11 24 1 12 27 1 13 14 1 13 23 1 14 25 1 15 16 1 15 25 1 16 26 2 17 28 1 18 20 1 18 23 1 19 20 1 19 26 1 20 25 1 21 27 1 21 28 1 22 24 1 22 27 1 26 28 1 22 29 -2 21 30 -2 20 31 -1 19 32 -2 10 33 -2 17 33 -2 11 34 -2 25 35 -1 13 36 -1 35 36 1 35 37 -2 37 38 1 38 39 1 38 40 2', 'C32H48O5', 512.363, 'C', 'JNP_67_895_2', 346, '', '', '1', 1, NULL, NULL),
(2527, '', '6a,7R-epoxy-3R,21b-dihydroxytaraxer-28-al', 'Terpenoids', 'Triterpenoids', 'Taraxeranes', '[H][C@:9]35[CH2:11][CH2:12][C@:13]1([CH3:27])[C:14](=[CH:15][CH2:16][C@@:17]2([CH:28]=O)[CH2:22][C@H:21](O)[C@:20]([CH3:29])([CH3:30])[CH2:19][C@@:18]12[H])[C@:8]3([CH3:26])[C@@H:7]4O[C@@H:6]4[C@@:5]6([H])[C@@:4]([CH3:23])([CH3:24])[C@H:3](O)[CH2:2][CH2:1][C@:10]56[CH3:25]', '[H][C@]35CC[C@]1(C)C(=CC[C@@]2(C=O)C[C@H](O)[C@](C)(C)C[C@@]12[H])[C@]3(C)[C@@H]4O[C@@H]4[C@@]6([H])[C@@](C)(C)[C@H](O)CC[C@]56C', '[H][C@:48]35[CH2:20][CH2:32][C@:38]1([CH3:20])[C:160](=[CH:120][CH2:32][C@@:58]2([CH:206]=O)[CH2:31][C@H:75](O)[C@:28]([CH3:23])([CH3:29])[CH2:41][C@@:45]12[H])[C@:43]3([CH3:24])[C@@H:74]4O[C@@H:67]4[C@@:52]6([H])[C@@:40]([CH3:28])([CH3:17])[C@H:76](O)[CH2:25][CH2:33][C@:36]56[CH3:15]', '37 42 H 17.70 -11.74 H 21.37 -9.87 H 16.40 -13.94 C:30 21.79 -5.27 C:29 23.42 -5.28 C:24 14.40 -14.77 C:23 15.89 -14.82 C:27 20.14 -7.89 C:25 16.40 -10.00 C:26 18.92 -10.00 O 12.77 -13.60 C:15 21.37 -11.45 C:2 13.96 -11.45 C:16 22.60 -10.73 C:1 15.17 -10.73 C:12 18.91 -8.61 C:11 17.67 -9.29 C:22 23.83 -8.61 C:19 21.37 -7.18 O 18.89 -14.27 C:14 20.14 -10.73 C:3 13.96 -12.88 C:21 23.83 -7.18 C:28 23.82 -9.97 C:7 18.91 -12.88 C:6 17.67 -13.59 C:20 22.60 -6.45 C:4 15.17 -13.59 C:13 20.14 -9.29 C:9 17.67 -10.73 C:18 21.37 -8.61 C:10 16.40 -11.45 C:8 18.91 -11.45 C:5 16.40 -12.88 C:17 22.60 -9.29 O 23.84 -11.40 O 25.05 -6.49 30 1 -2 31 2 -1 34 3 -2 27 4 -1 27 5 -2 28 6 -1 28 7 -2 29 8 -2 32 9 -1 33 10 -1 22 11 -2 12 14 1 12 21 2 13 15 1 13 22 1 14 35 1 15 32 1 16 17 1 16 29 1 17 30 1 18 23 1 18 35 1 19 27 1 19 31 1 25 20 -2 26 20 -2 21 29 1 21 33 1 22 28 1 23 27 1 35 24 -1 25 26 1 25 33 1 26 34 1 28 34 1 29 31 1 30 32 1 30 33 1 31 35 1 32 34 1 24 36 2 23 37 -1', '37 42 H 17.70 -11.74 H 21.37 -9.87 H 16.40 -13.94 C 21.79 -5.27 C 23.42 -5.28 C 14.40 -14.77 C 15.89 -14.82 C 20.14 -7.89 C 16.40 -10.00 C 18.92 -10.00 O 12.77 -13.60 C 21.37 -11.45 C 13.96 -11.45 C 22.60 -10.73 C 15.17 -10.73 C 18.91 -8.61 C 17.67 -9.29 C 23.83 -8.61 C 21.37 -7.18 O 18.89 -14.27 C 20.14 -10.73 C 13.96 -12.88 C 23.83 -7.18 C 23.82 -9.97 C 18.91 -12.88 C 17.67 -13.59 C 22.60 -6.45 C 15.17 -13.59 C 20.14 -9.29 C 17.67 -10.73 C 21.37 -8.61 C 16.40 -11.45 C 18.91 -11.45 C 16.40 -12.88 C 22.60 -9.29 O 23.84 -11.40 O 25.05 -6.49 30 1 -2 31 2 -1 34 3 -2 27 4 -1 27 5 -2 28 6 -1 28 7 -2 29 8 -2 32 9 -1 33 10 -1 22 11 -2 12 14 1 12 21 2 13 15 1 13 22 1 14 35 1 15 32 1 16 17 1 16 29 1 17 30 1 18 23 1 18 35 1 19 27 1 19 31 1 25 20 -2 26 20 -2 21 29 1 21 33 1 22 28 1 23 27 1 35 24 -1 25 26 1 25 33 1 26 34 1 28 34 1 29 31 1 30 32 1 30 33 1 31 35 1 32 34 1 24 36 2 23 37 -1', '37 42 H 17.70 -11.74 H 21.37 -9.87 H 16.40 -13.94 C:29 21.79 -5.27 C:23 23.42 -5.28 C:17 14.40 -14.77 C:28 15.89 -14.82 C:20 20.14 -7.89 C:15 16.40 -10.00 C:24 18.92 -10.00 O 12.77 -13.60 C:120 21.37 -11.45 C:25 13.96 -11.45 C:32 22.60 -10.73 C:33 15.17 -10.73 C:32 18.91 -8.61 C:20 17.67 -9.29 C:31 23.83 -8.61 C:41 21.37 -7.18 O 18.89 -14.27 C:160 20.14 -10.73 C:76 13.96 -12.88 C:75 23.83 -7.18 C:206 23.82 -9.97 C:74 18.91 -12.88 C:67 17.67 -13.59 C:28 22.60 -6.45 C:40 15.17 -13.59 C:38 20.14 -9.29 C:48 17.67 -10.73 C:45 21.37 -8.61 C:36 16.40 -11.45 C:43 18.91 -11.45 C:52 16.40 -12.88 C:58 22.60 -9.29 O 23.84 -11.40 O 25.05 -6.49 30 1 -2 31 2 -1 34 3 -2 27 4 -1 27 5 -2 28 6 -1 28 7 -2 29 8 -2 32 9 -1 33 10 -1 22 11 -2 12 14 1 12 21 2 13 15 1 13 22 1 14 35 1 15 32 1 16 17 1 16 29 1 17 30 1 18 23 1 18 35 1 19 27 1 19 31 1 25 20 -2 26 20 -2 21 29 1 21 33 1 22 28 1 23 27 1 35 24 -1 25 26 1 25 33 1 26 34 1 28 34 1 29 31 1 30 32 1 30 33 1 31 35 1 32 34 1 24 36 2 23 37 -1', 'C30H46O4', 470.342, 'C', 'JNP_67_895_9', 346, '', '', '1', 1, NULL, NULL),
(2528, 'Acridocarpusic acid A', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@:13]34[CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][C:3](=O)[C@:4]([CH3:23])([CH2:24]O)[C@:5]1([H])[CH2:6][CH2:7][C@@:8]2([CH3:26])[C@:14]3([CH3:27])[CH2:15][CH2:16][C@@:17]5([C:28](=O)O)[CH2:22][CH2:21][C@:20]([CH3:29])([CH3:30])[CH:19]=[C:18]45', '[H][C@]34CC[C@]2([H])[C@@]1(C)CCC(=O)[C@](C)(CO)[C@]1([H])CC[C@@]2(C)[C@]3(C)CC[C@@]5(C(=O)O)CC[C@](C)(C)C=C45', '[H][C@:42]34[CH2:26][CH2:22][C@:50]2([H])[C@@:37]1([CH3:18])[CH2:40][CH2:34][C:222](=O)[C@:51]([CH3:22])([CH2:66]O)[C@:55]1([H])[CH2:19][CH2:34][C@@:40]2([CH3:16])[C@:43]3([CH3:15])[CH2:29][CH2:34][C@@:48]5([C:180](=O)O)[CH2:33][CH2:33][C@:32]([CH3:30])([CH3:29])[CH:134]=[C:137]45', '37 41 H 16.50 -13.31 H 17.81 -11.09 C:30 21.91 -4.64 C:29 23.54 -4.65 C:24 14.50 -14.14 C:23 15.99 -14.19 C:27 20.27 -11.53 C:26 19.02 -9.37 C:25 16.50 -9.37 C:12 19.01 -7.97 C:11 17.78 -8.66 C:21 23.95 -6.53 C:22 23.95 -7.97 C:16 22.71 -10.07 C:6 17.78 -12.94 C:15 21.48 -10.80 C:7 19.01 -12.25 C:2 14.07 -10.80 C:19 21.48 -6.53 C:13 20.25 -8.66 C:3 14.07 -12.25 C:1 15.27 -10.07 C:20 22.71 -5.81 C:4 15.27 -12.94 C:18 21.48 -7.97 C:17 22.71 -8.66 C:5 16.50 -12.25 C:9 17.78 -10.07 C:14 20.25 -10.07 C:8 19.01 -10.80 C:10 16.50 -10.80 H 20.25 -7.43 C:28 23.93 -9.35 O 23.94 -10.75 O 25.12 -8.63 O 12.89 -12.99 O 13.10 -14.07 27 1 -2 28 2 -2 23 3 -1 23 4 -2 24 5 -1 24 6 -2 29 7 -2 30 8 -1 31 9 -1 10 11 1 10 20 1 11 28 1 12 13 1 12 23 1 13 26 1 14 16 1 14 26 1 15 17 1 15 27 1 16 29 1 17 30 1 18 21 1 18 22 1 19 23 1 19 25 2 20 25 1 20 29 1 21 24 1 22 31 1 24 27 1 25 26 1 27 31 1 28 30 1 28 31 1 29 30 1 20 32 -1 26 33 -1 33 34 1 33 35 2 21 36 2 5 37 1', '37 41 H 16.50 -13.31 H 17.81 -11.09 C 21.91 -4.64 C 23.54 -4.65 C 14.50 -14.14 C 15.99 -14.19 C 20.27 -11.53 C 19.02 -9.37 C 16.50 -9.37 C 19.01 -7.97 C 17.78 -8.66 C 23.95 -6.53 C 23.95 -7.97 C 22.71 -10.07 C 17.78 -12.94 C 21.48 -10.80 C 19.01 -12.25 C 14.07 -10.80 C 21.48 -6.53 C 20.25 -8.66 C 14.07 -12.25 C 15.27 -10.07 C 22.71 -5.81 C 15.27 -12.94 C 21.48 -7.97 C 22.71 -8.66 C 16.50 -12.25 C 17.78 -10.07 C 20.25 -10.07 C 19.01 -10.80 C 16.50 -10.80 H 20.25 -7.43 C 23.93 -9.35 O 23.94 -10.75 O 25.12 -8.63 O 12.89 -12.99 O 13.10 -14.07 27 1 -2 28 2 -2 23 3 -1 23 4 -2 24 5 -1 24 6 -2 29 7 -2 30 8 -1 31 9 -1 10 11 1 10 20 1 11 28 1 12 13 1 12 23 1 13 26 1 14 16 1 14 26 1 15 17 1 15 27 1 16 29 1 17 30 1 18 21 1 18 22 1 19 23 1 19 25 2 20 25 1 20 29 1 21 24 1 22 31 1 24 27 1 25 26 1 27 31 1 28 30 1 28 31 1 29 30 1 20 32 -1 26 33 -1 33 34 1 33 35 2 21 36 2 5 37 1', '37 41 H 16.50 -13.31 H 17.81 -11.09 C:29 21.91 -4.64 C:30 23.54 -4.65 C:66 14.50 -14.14 C:22 15.99 -14.19 C:15 20.27 -11.53 C:16 19.02 -9.37 C:18 16.50 -9.37 C:26 19.01 -7.97 C:22 17.78 -8.66 C:33 23.95 -6.53 C:33 23.95 -7.97 C:34 22.71 -10.07 C:19 17.78 -12.94 C:29 21.48 -10.80 C:34 19.01 -12.25 C:34 14.07 -10.80 C:134 21.48 -6.53 C:42 20.25 -8.66 C:222 14.07 -12.25 C:40 15.27 -10.07 C:32 22.71 -5.81 C:51 15.27 -12.94 C:137 21.48 -7.97 C:48 22.71 -8.66 C:55 16.50 -12.25 C:50 17.78 -10.07 C:43 20.25 -10.07 C:40 19.01 -10.80 C:37 16.50 -10.80 H 20.25 -7.43 C:180 23.93 -9.35 O 23.94 -10.75 O 25.12 -8.63 O 12.89 -12.99 O 13.10 -14.07 27 1 -2 28 2 -2 23 3 -1 23 4 -2 24 5 -1 24 6 -2 29 7 -2 30 8 -1 31 9 -1 10 11 1 10 20 1 11 28 1 12 13 1 12 23 1 13 26 1 14 16 1 14 26 1 15 17 1 15 27 1 16 29 1 17 30 1 18 21 1 18 22 1 19 23 1 19 25 2 20 25 1 20 29 1 21 24 1 22 31 1 24 27 1 25 26 1 27 31 1 28 30 1 28 31 1 29 30 1 20 32 -1 26 33 -1 33 34 1 33 35 2 21 36 2 5 37 1', 'C30H46O4', 470.342, 'C', 'JNP_67_986_1', 301, '', '', '1', 1, NULL, NULL),
(2529, 'Acridocarpusic acid B', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@:13]34[CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][C:3](=O)[C@:4]([CH3:23])([CH2:24]O[C:24001]([CH3:24002])=O)[C@:5]1([H])[CH2:6][CH2:7][C@@:8]2([CH3:26])[C@:14]3([CH3:27])[CH2:15][CH2:16][C@@:17]5([C:28](=O)O)[CH2:22][CH2:21][C@@:20]([CH3:30])([CH3:29])[CH:19]=[C:18]45', '[H][C@]34CC[C@]2([H])[C@@]1(C)CCC(=O)[C@](C)(COC(C)=O)[C@]1([H])CC[C@@]2(C)[C@]3(C)CC[C@@]5(C(=O)O)CC[C@@](C)(C)C=C45', '[H][C@:41]34[CH2:26][CH2:21][C@:51]2([H])[C@@:37]1([CH3:17])[CH2:41][CH2:35][C:214](=O)[C@:52]([CH3:20])([CH2:66]O[C:171]([CH3:21])=O)[C@:58]1([H])[CH2:20][CH2:35][C@@:41]2([CH3:16])[C@:43]3([CH3:15])[CH2:29][CH2:34][C@@:48]5([C:179](=O)O)[CH2:33][CH2:33][C@@:32]([CH3:29])([CH3:30])[CH:134]=[C:137]45', '40 44 H 21.14 -6.87 H 17.40 -12.75 H 18.71 -10.53 C:29 24.43 -4.09 C:30 22.80 -4.08 C:23 16.89 -13.63 C:25 17.40 -8.81 C:27 21.16 -10.97 C:26 19.91 -8.81 O 26.01 -8.07 O 13.79 -12.43 O 14.00 -13.51 O 24.83 -10.19 C:19 22.37 -5.97 C:24 15.40 -13.58 C:2 14.97 -10.24 C:21 24.84 -5.97 C:12 19.90 -7.41 C:11 18.68 -8.10 C:6 18.68 -12.38 C:1 16.17 -9.51 C:7 19.90 -11.69 C:15 22.37 -10.24 C:22 24.84 -7.41 C:16 23.60 -9.51 C:28 24.82 -8.79 C:3 14.97 -11.69 C:18 22.37 -7.41 C:20 23.60 -5.25 C:13 21.14 -8.10 C:5 17.40 -11.69 C:9 18.68 -9.51 C:4 16.17 -12.38 C:10 17.40 -10.24 C:14 21.14 -9.51 C:8 19.90 -10.24 C:17 23.60 -8.10 C:24001 13.24 -14.69 C:24002 13.88 -15.93 O 11.84 -14.67 30 1 -1 31 2 -2 32 3 -2 29 4 -2 29 5 -1 33 6 -2 34 7 -1 35 8 -2 36 9 -1 10 26 2 11 27 2 12 15 1 13 26 1 14 28 2 14 29 1 33 15 -1 16 21 1 16 27 1 17 24 1 17 29 1 18 19 1 18 30 1 19 32 1 20 22 1 20 31 1 21 34 1 22 36 1 23 25 1 23 35 1 24 37 1 25 37 1 37 26 -1 27 33 1 28 30 1 28 37 1 30 35 1 31 33 1 31 34 1 32 34 1 32 36 1 35 36 1 12 38 1 38 39 1 38 40 2', '40 44 H 21.14 -6.87 H 17.40 -12.75 H 18.71 -10.53 C 24.43 -4.09 C 22.80 -4.08 C 16.89 -13.63 C 17.40 -8.81 C 21.16 -10.97 C 19.91 -8.81 O 26.01 -8.07 O 13.79 -12.43 O 14.00 -13.51 O 24.83 -10.19 C 22.37 -5.97 C 15.40 -13.58 C 14.97 -10.24 C 24.84 -5.97 C 19.90 -7.41 C 18.68 -8.10 C 18.68 -12.38 C 16.17 -9.51 C 19.90 -11.69 C 22.37 -10.24 C 24.84 -7.41 C 23.60 -9.51 C 24.82 -8.79 C 14.97 -11.69 C 22.37 -7.41 C 23.60 -5.25 C 21.14 -8.10 C 17.40 -11.69 C 18.68 -9.51 C 16.17 -12.38 C 17.40 -10.24 C 21.14 -9.51 C 19.90 -10.24 C 23.60 -8.10 C 13.24 -14.69 C 13.88 -15.93 O 11.84 -14.67 30 1 -1 31 2 -2 32 3 -2 29 4 -2 29 5 -1 33 6 -2 34 7 -1 35 8 -2 36 9 -1 10 26 2 11 27 2 12 15 1 13 26 1 14 28 2 14 29 1 33 15 -1 16 21 1 16 27 1 17 24 1 17 29 1 18 19 1 18 30 1 19 32 1 20 22 1 20 31 1 21 34 1 22 36 1 23 25 1 23 35 1 24 37 1 25 37 1 37 26 -1 27 33 1 28 30 1 28 37 1 30 35 1 31 33 1 31 34 1 32 34 1 32 36 1 35 36 1 12 38 1 38 39 1 38 40 2', '40 44 H 21.14 -6.87 H 17.40 -12.75 H 18.71 -10.53 C:30 24.43 -4.09 C:29 22.80 -4.08 C:20 16.89 -13.63 C:17 17.40 -8.81 C:15 21.16 -10.97 C:16 19.91 -8.81 O 26.01 -8.07 O 13.79 -12.43 O 14.00 -13.51 O 24.83 -10.19 C:134 22.37 -5.97 C:66 15.40 -13.58 C:35 14.97 -10.24 C:33 24.84 -5.97 C:26 19.90 -7.41 C:21 18.68 -8.10 C:20 18.68 -12.38 C:41 16.17 -9.51 C:35 19.90 -11.69 C:29 22.37 -10.24 C:33 24.84 -7.41 C:34 23.60 -9.51 C:179 24.82 -8.79 C:214 14.97 -11.69 C:137 22.37 -7.41 C:32 23.60 -5.25 C:41 21.14 -8.10 C:58 17.40 -11.69 C:51 18.68 -9.51 C:52 16.17 -12.38 C:37 17.40 -10.24 C:43 21.14 -9.51 C:41 19.90 -10.24 C:48 23.60 -8.10 C:171 13.24 -14.69 C:21 13.88 -15.93 O 11.84 -14.67 30 1 -1 31 2 -2 32 3 -2 29 4 -2 29 5 -1 33 6 -2 34 7 -1 35 8 -2 36 9 -1 10 26 2 11 27 2 12 15 1 13 26 1 14 28 2 14 29 1 33 15 -1 16 21 1 16 27 1 17 24 1 17 29 1 18 19 1 18 30 1 19 32 1 20 22 1 20 31 1 21 34 1 22 36 1 23 25 1 23 35 1 24 37 1 25 37 1 37 26 -1 27 33 1 28 30 1 28 37 1 30 35 1 31 33 1 31 34 1 32 34 1 32 36 1 35 36 1 12 38 1 38 39 1 38 40 2', 'C32H48O5', 512.363, 'C', 'JNP_67_986_2', 301, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(2530, 'Acridocarpusic acid C', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@:13]34[CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][C:3](=O)[C@:4]([CH3:23])([CH:24]=O)[C@:5]1([H])[CH2:6][CH2:7][C@@:8]2([CH3:26])[C@:14]3([CH3:27])[CH2:15][CH2:16][C@@:17]5([C:28](=O)O)[CH2:22][CH2:21][C@@:20]([CH3:30])([CH3:29])[CH:19]=[C:18]45', '[H][C@]34CC[C@]2([H])[C@@]1(C)CCC(=O)[C@](C)(C=O)[C@]1([H])CC[C@@]2(C)[C@]3(C)CC[C@@]5(C(=O)O)CC[C@@](C)(C)C=C45', '[H][C@:41]34[CH2:26][CH2:22][C@:50]2([H])[C@@:37]1([CH3:16])[CH2:40][CH2:34][C:201](=O)[C@:64]([CH3:17])([CH:201]=O)[C@:58]1([H])[CH2:20][CH2:36][C@@:41]2([CH3:16])[C@:43]3([CH3:15])[CH2:29][CH2:34][C@@:48]5([C:180](=O)O)[CH2:33][CH2:34][C@@:32]([CH3:29])([CH3:30])[CH:134]=[C:136]45', '37 41 H 20.18 -8.04 H 16.44 -13.92 H 17.75 -11.71 C:29 23.46 -5.26 C:30 21.84 -5.25 C:24 14.44 -14.75 C:25 16.44 -9.99 C:27 20.20 -12.14 C:26 18.95 -9.99 O 25.04 -9.24 O 12.83 -13.60 O 23.86 -11.37 C:23 15.93 -14.80 C:19 21.41 -7.14 C:2 14.01 -11.42 C:21 23.87 -7.14 C:12 18.94 -8.58 C:11 17.72 -9.27 C:6 17.72 -13.55 C:1 15.21 -10.68 C:7 18.94 -12.86 C:15 21.41 -11.42 C:22 23.87 -8.58 C:16 22.63 -10.68 C:28 23.85 -9.97 C:3 14.01 -12.86 C:18 21.41 -8.58 C:20 22.63 -6.42 C:13 20.18 -9.27 C:5 16.44 -12.86 C:9 17.72 -10.68 C:4 15.21 -13.55 C:10 16.44 -11.42 C:14 20.18 -10.68 C:8 18.94 -11.42 C:17 22.63 -9.27 O 13.04 -14.68 29 1 -1 30 2 -2 31 3 -2 28 4 -2 28 5 -1 32 6 -1 33 7 -1 34 8 -2 35 9 -1 10 25 2 11 26 2 12 25 1 32 13 -2 14 27 2 14 28 1 15 20 1 15 26 1 16 23 1 16 28 1 17 18 1 17 29 1 18 31 1 19 21 1 19 30 1 20 33 1 21 35 1 22 24 1 22 34 1 23 36 1 24 36 1 36 25 -1 26 32 1 27 29 1 27 36 1 29 34 1 30 32 1 30 33 1 31 33 1 31 35 1 34 35 1 6 37 2', '37 41 H 20.18 -8.04 H 16.44 -13.92 H 17.75 -11.71 C 23.46 -5.26 C 21.84 -5.25 C 14.44 -14.75 C 16.44 -9.99 C 20.20 -12.14 C 18.95 -9.99 O 25.04 -9.24 O 12.83 -13.60 O 23.86 -11.37 C 15.93 -14.80 C 21.41 -7.14 C 14.01 -11.42 C 23.87 -7.14 C 18.94 -8.58 C 17.72 -9.27 C 17.72 -13.55 C 15.21 -10.68 C 18.94 -12.86 C 21.41 -11.42 C 23.87 -8.58 C 22.63 -10.68 C 23.85 -9.97 C 14.01 -12.86 C 21.41 -8.58 C 22.63 -6.42 C 20.18 -9.27 C 16.44 -12.86 C 17.72 -10.68 C 15.21 -13.55 C 16.44 -11.42 C 20.18 -10.68 C 18.94 -11.42 C 22.63 -9.27 O 13.04 -14.68 29 1 -1 30 2 -2 31 3 -2 28 4 -2 28 5 -1 32 6 -1 33 7 -1 34 8 -2 35 9 -1 10 25 2 11 26 2 12 25 1 32 13 -2 14 27 2 14 28 1 15 20 1 15 26 1 16 23 1 16 28 1 17 18 1 17 29 1 18 31 1 19 21 1 19 30 1 20 33 1 21 35 1 22 24 1 22 34 1 23 36 1 24 36 1 36 25 -1 26 32 1 27 29 1 27 36 1 29 34 1 30 32 1 30 33 1 31 33 1 31 35 1 34 35 1 6 37 2', '37 41 H 20.18 -8.04 H 16.44 -13.92 H 17.75 -11.71 C:30 23.46 -5.26 C:29 21.84 -5.25 C:201 14.44 -14.75 C:16 16.44 -9.99 C:15 20.20 -12.14 C:16 18.95 -9.99 O 25.04 -9.24 O 12.83 -13.60 O 23.86 -11.37 C:17 15.93 -14.80 C:134 21.41 -7.14 C:34 14.01 -11.42 C:34 23.87 -7.14 C:26 18.94 -8.58 C:22 17.72 -9.27 C:20 17.72 -13.55 C:40 15.21 -10.68 C:36 18.94 -12.86 C:29 21.41 -11.42 C:33 23.87 -8.58 C:34 22.63 -10.68 C:180 23.85 -9.97 C:201 14.01 -12.86 C:136 21.41 -8.58 C:32 22.63 -6.42 C:41 20.18 -9.27 C:58 16.44 -12.86 C:50 17.72 -10.68 C:64 15.21 -13.55 C:37 16.44 -11.42 C:43 20.18 -10.68 C:41 18.94 -11.42 C:48 22.63 -9.27 O 13.04 -14.68 29 1 -1 30 2 -2 31 3 -2 28 4 -2 28 5 -1 32 6 -1 33 7 -1 34 8 -2 35 9 -1 10 25 2 11 26 2 12 25 1 32 13 -2 14 27 2 14 28 1 15 20 1 15 26 1 16 23 1 16 28 1 17 18 1 17 29 1 18 31 1 19 21 1 19 30 1 20 33 1 21 35 1 22 24 1 22 34 1 23 36 1 24 36 1 36 25 -1 26 32 1 27 29 1 27 36 1 29 34 1 30 32 1 30 33 1 31 33 1 31 35 1 34 35 1 6 37 2', 'C30H44O4', 468.342, 'C', 'JNP_67_986_3', 301, '', '', '1', 1, NULL, NULL),
(2531, 'Acridocarpusic acid D ', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@:13]34[CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][C@@H:3](O)[C@@:4]([CH3:24])([CH3:23])[C@:5]1([H])[CH2:6][CH2:7][C@@:8]2([CH3:26])[C@:14]3([CH3:27])[CH2:15][CH2:16][C@@:17]5([C:28](=O)O)[CH2:22][CH2:21][C@@:20]([CH3:30])([CH3:29])[CH:19]=[C:18]45', '[H][C@]34CC[C@]2([H])[C@@]1(C)CC[C@@H](O)[C@@](C)(C)[C@]1([H])CC[C@@]2(C)[C@]3(C)CC[C@@]5(C(=O)O)CC[C@@](C)(C)C=C45', '[H][C@:41]34[CH2:26][CH2:21][C@:51]2([H])[C@@:37]1([CH3:17])[CH2:34][CH2:25][C@@H:76](O)[C@@:38]([CH3:28])([CH3:22])[C@:49]1([H])[CH2:18][CH2:34][C@@:41]2([CH3:16])[C@:43]3([CH3:15])[CH2:29][CH2:33][C@@:48]5([C:180](=O)O)[CH2:34][CH2:34][C@@:32]([CH3:29])([CH3:30])[CH:133]=[C:137]45', '36 40 H 16.78 -9.17 H 13.04 -15.05 H 14.35 -12.83 C:30 18.44 -6.38 C:29 20.08 -6.39 C:24 11.04 -15.88 C:23 12.53 -15.93 C:25 13.04 -11.12 C:27 16.80 -13.27 C:26 15.54 -11.12 O 21.66 -10.37 O 20.47 -12.49 O 9.43 -14.74 C:19 18.01 -8.27 C:2 10.61 -12.54 C:21 20.49 -8.27 C:12 15.54 -9.71 C:11 14.32 -10.40 C:6 14.32 -14.68 C:1 11.81 -11.81 C:7 15.54 -13.99 C:15 18.01 -12.54 C:22 20.49 -9.71 C:16 19.24 -11.81 C:28 20.47 -11.10 C:18 18.01 -9.71 C:3 10.61 -13.99 C:20 19.24 -7.55 C:4 11.81 -14.68 C:13 16.78 -10.40 C:5 13.04 -13.99 C:9 14.32 -11.81 C:10 13.04 -12.54 C:14 16.78 -11.81 C:8 15.54 -12.54 C:17 19.24 -10.40 30 1 -1 31 2 -2 32 3 -2 28 4 -1 28 5 -2 29 6 -1 29 7 -2 33 8 -1 34 9 -2 35 10 -1 11 25 2 12 25 1 27 13 -2 14 26 2 14 28 1 15 20 1 15 27 1 16 23 1 16 28 1 17 18 1 17 30 1 18 32 1 19 21 1 19 31 1 20 33 1 21 35 1 22 24 1 22 34 1 23 36 1 24 36 1 36 25 -1 26 30 1 26 36 1 27 29 1 29 31 1 30 34 1 31 33 1 32 33 1 32 35 1 34 35 1', '36 40 H 16.78 -9.17 H 13.04 -15.05 H 14.35 -12.83 C 18.44 -6.38 C 20.08 -6.39 C 11.04 -15.88 C 12.53 -15.93 C 13.04 -11.12 C 16.80 -13.27 C 15.54 -11.12 O 21.66 -10.37 O 20.47 -12.49 O 9.43 -14.74 C 18.01 -8.27 C 10.61 -12.54 C 20.49 -8.27 C 15.54 -9.71 C 14.32 -10.40 C 14.32 -14.68 C 11.81 -11.81 C 15.54 -13.99 C 18.01 -12.54 C 20.49 -9.71 C 19.24 -11.81 C 20.47 -11.10 C 18.01 -9.71 C 10.61 -13.99 C 19.24 -7.55 C 11.81 -14.68 C 16.78 -10.40 C 13.04 -13.99 C 14.32 -11.81 C 13.04 -12.54 C 16.78 -11.81 C 15.54 -12.54 C 19.24 -10.40 30 1 -1 31 2 -2 32 3 -2 28 4 -1 28 5 -2 29 6 -1 29 7 -2 33 8 -1 34 9 -2 35 10 -1 11 25 2 12 25 1 27 13 -2 14 26 2 14 28 1 15 20 1 15 27 1 16 23 1 16 28 1 17 18 1 17 30 1 18 32 1 19 21 1 19 31 1 20 33 1 21 35 1 22 24 1 22 34 1 23 36 1 24 36 1 36 25 -1 26 30 1 26 36 1 27 29 1 29 31 1 30 34 1 31 33 1 32 33 1 32 35 1 34 35 1', '36 40 H 16.78 -9.17 H 13.04 -15.05 H 14.35 -12.83 C:29 18.44 -6.38 C:30 20.08 -6.39 C:28 11.04 -15.88 C:22 12.53 -15.93 C:17 13.04 -11.12 C:15 16.80 -13.27 C:16 15.54 -11.12 O 21.66 -10.37 O 20.47 -12.49 O 9.43 -14.74 C:133 18.01 -8.27 C:25 10.61 -12.54 C:34 20.49 -8.27 C:26 15.54 -9.71 C:21 14.32 -10.40 C:18 14.32 -14.68 C:34 11.81 -11.81 C:34 15.54 -13.99 C:29 18.01 -12.54 C:34 20.49 -9.71 C:33 19.24 -11.81 C:180 20.47 -11.10 C:137 18.01 -9.71 C:76 10.61 -13.99 C:32 19.24 -7.55 C:38 11.81 -14.68 C:41 16.78 -10.40 C:49 13.04 -13.99 C:51 14.32 -11.81 C:37 13.04 -12.54 C:43 16.78 -11.81 C:41 15.54 -12.54 C:48 19.24 -10.40 30 1 -1 31 2 -2 32 3 -2 28 4 -1 28 5 -2 29 6 -1 29 7 -2 33 8 -1 34 9 -2 35 10 -1 11 25 2 12 25 1 27 13 -2 14 26 2 14 28 1 15 20 1 15 27 1 16 23 1 16 28 1 17 18 1 17 30 1 18 32 1 19 21 1 19 31 1 20 33 1 21 35 1 22 24 1 22 34 1 23 36 1 24 36 1 36 25 -1 26 30 1 26 36 1 27 29 1 29 31 1 30 34 1 31 33 1 32 33 1 32 35 1 34 35 1', 'C30H48O3', 456.343, 'C', 'JNP_67_986_4', 301, '', '', '1', 1, NULL, NULL),
(2532, 'Acridocarpusic acid E', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@:13]34[CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][C@@H:3](O[C:3001]([CH3:3002])=O)[C@:4]([CH3:23])([CH3:24])[C@:5]1([H])[CH2:6][CH2:7][C@@:8]2([CH3:26])[C@:14]3([CH3:27])[CH2:15][CH2:16][C@@:17]5([C:28](=O)O)[CH2:22][CH2:21][C@:20]([CH3:29])([CH3:30])[CH:19]=[C:18]45', '[H][C@]34CC[C@]2([H])[C@@]1(C)CC[C@@H](OC(C)=O)[C@](C)(C)[C@]1([H])CC[C@@]2(C)[C@]3(C)CC[C@@]5(C(=O)O)CC[C@](C)(C)C=C45', '[H][C@:41]34[CH2:26][CH2:21][C@:51]2([H])[C@@:37]1([CH3:17])[CH2:34][CH2:23][C@@H:78](O[C:171]([CH3:21])=O)[C@:37]([CH3:22])([CH3:28])[C@:50]1([H])[CH2:18][CH2:34][C@@:41]2([CH3:16])[C@:43]3([CH3:15])[CH2:29][CH2:34][C@@:48]5([C:179](=O)O)[CH2:33][CH2:33][C@:32]([CH3:30])([CH3:29])[CH:134]=[C:137]45', '39 43 H 18.01 -9.17 H 14.27 -15.05 H 15.58 -12.83 C:3002 8.24 -14.84 C:29 21.31 -6.39 C:30 19.67 -6.38 C:23 13.76 -15.93 C:24 12.27 -15.88 C:27 18.03 -13.27 C:25 14.27 -11.12 C:26 16.78 -11.12 O 9.36 -12.69 O 22.89 -10.37 O 21.70 -12.49 C:19 19.24 -8.27 C:2 11.84 -12.54 C:21 21.72 -8.27 C:12 16.77 -9.71 C:1 13.04 -11.81 C:11 15.55 -10.40 C:6 15.55 -14.68 C:7 16.77 -13.99 C:15 19.24 -12.54 C:22 21.72 -9.71 C:16 20.47 -11.81 O 10.66 -14.74 C:3001 9.36 -14.09 C:28 21.70 -11.10 C:18 19.24 -9.71 C:3 11.84 -13.99 C:20 20.47 -7.55 C:4 13.04 -14.68 C:13 18.01 -10.40 C:5 14.27 -13.99 C:9 15.55 -11.81 C:14 18.01 -11.81 C:10 14.27 -12.54 C:8 16.77 -12.54 C:17 20.47 -10.40 33 1 -1 34 2 -2 35 3 -2 4 27 1 31 5 -2 31 6 -1 32 7 -2 32 8 -1 36 9 -2 37 10 -1 38 11 -1 12 27 2 13 28 2 14 28 1 15 29 2 15 31 1 16 19 1 16 30 1 17 24 1 17 31 1 18 20 1 18 33 1 19 37 1 20 35 1 21 22 1 21 34 1 22 38 1 23 25 1 23 36 1 24 39 1 25 39 1 26 27 1 30 26 -2 39 28 -1 29 33 1 29 39 1 30 32 1 32 34 1 33 36 1 34 37 1 35 37 1 35 38 1 36 38 1', '39 43 H 18.01 -9.17 H 14.27 -15.05 H 15.58 -12.83 C 8.24 -14.84 C 21.31 -6.39 C 19.67 -6.38 C 13.76 -15.93 C 12.27 -15.88 C 18.03 -13.27 C 14.27 -11.12 C 16.78 -11.12 O 9.36 -12.69 O 22.89 -10.37 O 21.70 -12.49 C 19.24 -8.27 C 11.84 -12.54 C 21.72 -8.27 C 16.77 -9.71 C 13.04 -11.81 C 15.55 -10.40 C 15.55 -14.68 C 16.77 -13.99 C 19.24 -12.54 C 21.72 -9.71 C 20.47 -11.81 O 10.66 -14.74 C 9.36 -14.09 C 21.70 -11.10 C 19.24 -9.71 C 11.84 -13.99 C 20.47 -7.55 C 13.04 -14.68 C 18.01 -10.40 C 14.27 -13.99 C 15.55 -11.81 C 18.01 -11.81 C 14.27 -12.54 C 16.77 -12.54 C 20.47 -10.40 33 1 -1 34 2 -2 35 3 -2 4 27 1 31 5 -2 31 6 -1 32 7 -2 32 8 -1 36 9 -2 37 10 -1 38 11 -1 12 27 2 13 28 2 14 28 1 15 29 2 15 31 1 16 19 1 16 30 1 17 24 1 17 31 1 18 20 1 18 33 1 19 37 1 20 35 1 21 22 1 21 34 1 22 38 1 23 25 1 23 36 1 24 39 1 25 39 1 26 27 1 30 26 -2 39 28 -1 29 33 1 29 39 1 30 32 1 32 34 1 33 36 1 34 37 1 35 37 1 35 38 1 36 38 1', '39 43 H 18.01 -9.17 H 14.27 -15.05 H 15.58 -12.83 C:21 8.24 -14.84 C:30 21.31 -6.39 C:29 19.67 -6.38 C:22 13.76 -15.93 C:28 12.27 -15.88 C:15 18.03 -13.27 C:17 14.27 -11.12 C:16 16.78 -11.12 O 9.36 -12.69 O 22.89 -10.37 O 21.70 -12.49 C:134 19.24 -8.27 C:23 11.84 -12.54 C:33 21.72 -8.27 C:26 16.77 -9.71 C:34 13.04 -11.81 C:21 15.55 -10.40 C:18 15.55 -14.68 C:34 16.77 -13.99 C:29 19.24 -12.54 C:33 21.72 -9.71 C:34 20.47 -11.81 O 10.66 -14.74 C:171 9.36 -14.09 C:179 21.70 -11.10 C:137 19.24 -9.71 C:78 11.84 -13.99 C:32 20.47 -7.55 C:37 13.04 -14.68 C:41 18.01 -10.40 C:50 14.27 -13.99 C:51 15.55 -11.81 C:43 18.01 -11.81 C:37 14.27 -12.54 C:41 16.77 -12.54 C:48 20.47 -10.40 33 1 -1 34 2 -2 35 3 -2 4 27 1 31 5 -2 31 6 -1 32 7 -2 32 8 -1 36 9 -2 37 10 -1 38 11 -1 12 27 2 13 28 2 14 28 1 15 29 2 15 31 1 16 19 1 16 30 1 17 24 1 17 31 1 18 20 1 18 33 1 19 37 1 20 35 1 21 22 1 21 34 1 22 38 1 23 25 1 23 36 1 24 39 1 25 39 1 26 27 1 30 26 -2 39 28 -1 29 33 1 29 39 1 30 32 1 32 34 1 33 36 1 34 37 1 35 37 1 35 38 1 36 38 1', 'C32H50O4', 498.364, 'C', 'JNP_67_986_5', 301, '', '', '1', 1, NULL, NULL),
(2533, 'Moronic acid', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@:13]34[CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][C:3](=O)[C@:4]([CH3:23])([CH3:24])[C@:5]1([H])[CH2:6][CH2:7][C@@:8]2([CH3:26])[C@:14]3([CH3:27])[CH2:15][CH2:16][C@@:17]5([C:28](=O)O)[CH2:22][CH2:21][C@:20]([CH3:29])([CH3:30])[CH:19]=[C:18]45', '[H][C@]34CC[C@]2([H])[C@@]1(C)CCC(=O)[C@](C)(C)[C@]1([H])CC[C@@]2(C)[C@]3(C)CC[C@@]5(C(=O)O)CC[C@](C)(C)C=C45', '[H][C@:41]34[CH2:26][CH2:21][C@:50]2([H])[C@@:37]1([CH3:16])[CH2:40][CH2:34][C:218](=O)[C@:47]([CH3:27])([CH3:21])[C@:55]1([H])[CH2:20][CH2:33][C@@:40]2([CH3:16])[C@:42]3([CH3:15])[CH2:29][CH2:34][C@@:48]5([C:183](=O)O)[CH2:33][CH2:33][C@:32]([CH3:30])([CH3:29])[CH:133]=[C:136]45', '36 40 H 16.05 -6.09 H 12.31 -11.97 H 13.62 -9.75 C:30 17.71 -3.30 C:29 19.35 -3.31 C:24 10.31 -12.80 C:25 12.31 -8.04 C:27 16.07 -10.19 C:26 14.82 -8.04 O 20.93 -7.29 O 8.70 -11.65 O 19.75 -9.41 C:23 11.80 -12.85 C:19 17.28 -5.19 C:2 9.88 -9.46 C:21 19.76 -5.19 C:12 14.81 -6.63 C:11 13.59 -7.32 C:6 13.59 -11.60 C:1 11.08 -8.73 C:7 14.81 -10.91 C:15 17.28 -9.46 C:22 19.76 -6.63 C:16 18.51 -8.73 C:28 19.74 -8.02 C:3 9.88 -10.91 C:18 17.28 -6.63 C:20 18.51 -4.47 C:13 16.05 -7.32 C:5 12.31 -10.91 C:9 13.59 -8.73 C:4 11.08 -11.60 C:10 12.31 -9.46 C:14 16.05 -8.73 C:8 14.81 -9.46 C:17 18.51 -7.32 29 1 -1 30 2 -2 31 3 -2 28 4 -1 28 5 -2 32 6 -1 33 7 -1 34 8 -2 35 9 -1 10 25 2 11 26 2 12 25 1 32 13 -2 14 27 2 14 28 1 15 20 1 15 26 1 16 23 1 16 28 1 17 18 1 17 29 1 18 31 1 19 21 1 19 30 1 20 33 1 21 35 1 22 24 1 22 34 1 23 36 1 24 36 1 36 25 -1 26 32 1 27 29 1 27 36 1 29 34 1 30 32 1 30 33 1 31 33 1 31 35 1 34 35 1', '36 40 H 16.05 -6.09 H 12.31 -11.97 H 13.62 -9.75 C 17.71 -3.30 C 19.35 -3.31 C 10.31 -12.80 C 12.31 -8.04 C 16.07 -10.19 C 14.82 -8.04 O 20.93 -7.29 O 8.70 -11.65 O 19.75 -9.41 C 11.80 -12.85 C 17.28 -5.19 C 9.88 -9.46 C 19.76 -5.19 C 14.81 -6.63 C 13.59 -7.32 C 13.59 -11.60 C 11.08 -8.73 C 14.81 -10.91 C 17.28 -9.46 C 19.76 -6.63 C 18.51 -8.73 C 19.74 -8.02 C 9.88 -10.91 C 17.28 -6.63 C 18.51 -4.47 C 16.05 -7.32 C 12.31 -10.91 C 13.59 -8.73 C 11.08 -11.60 C 12.31 -9.46 C 16.05 -8.73 C 14.81 -9.46 C 18.51 -7.32 29 1 -1 30 2 -2 31 3 -2 28 4 -1 28 5 -2 32 6 -1 33 7 -1 34 8 -2 35 9 -1 10 25 2 11 26 2 12 25 1 32 13 -2 14 27 2 14 28 1 15 20 1 15 26 1 16 23 1 16 28 1 17 18 1 17 29 1 18 31 1 19 21 1 19 30 1 20 33 1 21 35 1 22 24 1 22 34 1 23 36 1 24 36 1 36 25 -1 26 32 1 27 29 1 27 36 1 29 34 1 30 32 1 30 33 1 31 33 1 31 35 1 34 35 1', '36 40 H 16.05 -6.09 H 12.31 -11.97 H 13.62 -9.75 C:29 17.71 -3.30 C:30 19.35 -3.31 C:21 10.31 -12.80 C:16 12.31 -8.04 C:15 16.07 -10.19 C:16 14.82 -8.04 O 20.93 -7.29 O 8.70 -11.65 O 19.75 -9.41 C:27 11.80 -12.85 C:133 17.28 -5.19 C:34 9.88 -9.46 C:33 19.76 -5.19 C:26 14.81 -6.63 C:21 13.59 -7.32 C:20 13.59 -11.60 C:40 11.08 -8.73 C:33 14.81 -10.91 C:29 17.28 -9.46 C:33 19.76 -6.63 C:34 18.51 -8.73 C:183 19.74 -8.02 C:218 9.88 -10.91 C:136 17.28 -6.63 C:32 18.51 -4.47 C:41 16.05 -7.32 C:55 12.31 -10.91 C:50 13.59 -8.73 C:47 11.08 -11.60 C:37 12.31 -9.46 C:42 16.05 -8.73 C:40 14.81 -9.46 C:48 18.51 -7.32 29 1 -1 30 2 -2 31 3 -2 28 4 -1 28 5 -2 32 6 -1 33 7 -1 34 8 -2 35 9 -1 10 25 2 11 26 2 12 25 1 32 13 -2 14 27 2 14 28 1 15 20 1 15 26 1 16 23 1 16 28 1 17 18 1 17 29 1 18 31 1 19 21 1 19 30 1 20 33 1 21 35 1 22 24 1 22 34 1 23 36 1 24 36 1 36 25 -1 26 32 1 27 29 1 27 36 1 29 34 1 30 32 1 30 33 1 31 33 1 31 35 1 34 35 1', 'C30H46O3', 454.343, 'C', 'JNP_67_986_6', 301, '', '', '1', 1, NULL, NULL),
(2534, 'Bodinoisides A', '', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@@:5]35[CH2:6][CH2:7][C@@:8]2([CH3:26])[C@:14]1([CH3:27])[CH2:15][CH2:16][C@:17]([CH2:22][CH:21](O)[CH:20]([CH3:29])[C:19]([CH3:30])=O)([C:28](=O)O)[CH:18]=[C:13]1[C@H:12](O)[CH2:11][C@:9]2([H])[C@@:10]3([CH3:25])[CH2:1][C@@H:2](O)[C@H:3](O[C@@H:101]4O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]4O)[C@@:4]5([CH3:24])[CH3:23]', '[H][C@@]35CC[C@@]2(C)[C@]1(C)CC[C@](CC(O)C(C)C(C)=O)(C(=O)O)C=C1[C@H](O)C[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@]5(C)C', '[H][C@@:56]35[CH2:18][CH2:15][C@@:43]2([CH3:19])[C@:42]1([CH3:22])[CH2:28][CH2:29][C@:44]([CH2:42][CH:77](O)[CH:52]([CH3:12])[C:209]([CH3:29])=O)([C:179](=O)O)[CH:117]=[C:150]1[C@H:69](O)[CH2:33][C@:50]2([H])[C@@:38]3([CH3:18])[CH2:48][C@@H:67](O)[C@H:96](O[C@@H:107]4O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:76]4O)[C@@:41]5([CH3:29])[CH3:18]', '50 54 H 14.84 -12.00 H 16.05 -9.79 C:30 25.88 -4.59 C:29 23.50 -3.15 C:23 14.43 -12.78 C:24 12.69 -12.80 C:27 18.51 -10.18 C:26 17.31 -8.06 C:25 14.84 -8.06 O 24.66 -6.66 O 23.40 -7.35 O 22.19 -9.43 O 17.37 -5.24 O 20.98 -4.49 C:18 19.74 -6.63 C:104 7.54 -9.44 C:103 7.54 -10.84 C:105 8.76 -8.76 C:102 8.73 -11.56 O 9.97 -9.47 C:2 12.38 -9.48 C:15 19.74 -9.48 C:6 16.05 -11.61 C:1 13.61 -8.77 C:7 17.31 -10.89 C:16 20.98 -8.77 C:11 16.05 -7.35 C:22 22.23 -6.63 O 11.16 -11.58 C:19 24.66 -5.26 C:28 22.19 -8.04 C:13 18.51 -7.35 C:20 23.50 -4.54 C:12 17.37 -6.63 C:21 22.23 -5.21 C:101 9.95 -10.87 C:3 12.38 -10.89 C:4 13.61 -11.61 C:14 18.51 -8.77 C:5 14.84 -10.89 C:9 16.05 -8.77 C:8 17.31 -9.48 C:10 14.84 -9.48 C:17 20.98 -7.35 O 6.34 -8.73 O 6.33 -11.54 O 8.73 -12.96 C:106 8.76 -7.36 O 9.97 -6.66 O 11.16 -8.79 40 1 -2 41 2 -2 3 30 1 4 33 1 38 5 -2 38 6 -1 39 7 -2 42 8 -1 43 9 -1 10 30 2 11 31 2 12 31 1 34 13 -1 14 35 1 15 32 2 15 44 1 16 17 1 16 18 1 17 19 1 18 20 1 19 36 1 20 36 1 21 24 1 21 37 1 22 26 1 22 39 1 23 25 1 23 40 1 24 43 1 25 42 1 26 44 1 27 34 1 27 41 1 28 35 1 28 44 1 36 29 -1 37 29 -1 30 33 1 44 31 -1 32 34 1 32 39 1 33 35 1 37 38 1 38 40 1 39 42 1 40 43 1 41 42 1 41 43 1 16 45 -2 17 46 -1 19 47 -2 18 48 -1 48 49 1 21 50 -2', '50 54 H 14.84 -12.00 H 16.05 -9.79 C 25.88 -4.59 C 23.50 -3.15 C 14.43 -12.78 C 12.69 -12.80 C 18.51 -10.18 C 17.31 -8.06 C 14.84 -8.06 O 24.66 -6.66 O 23.40 -7.35 O 22.19 -9.43 O 17.37 -5.24 O 20.98 -4.49 C 19.74 -6.63 C 7.54 -9.44 C 7.54 -10.84 C 8.76 -8.76 C 8.73 -11.56 O 9.97 -9.47 C 12.38 -9.48 C 19.74 -9.48 C 16.05 -11.61 C 13.61 -8.77 C 17.31 -10.89 C 20.98 -8.77 C 16.05 -7.35 C 22.23 -6.63 O 11.16 -11.58 C 24.66 -5.26 C 22.19 -8.04 C 18.51 -7.35 C 23.50 -4.54 C 17.37 -6.63 C 22.23 -5.21 C 9.95 -10.87 C 12.38 -10.89 C 13.61 -11.61 C 18.51 -8.77 C 14.84 -10.89 C 16.05 -8.77 C 17.31 -9.48 C 14.84 -9.48 C 20.98 -7.35 O 6.34 -8.73 O 6.33 -11.54 O 8.73 -12.96 C 8.76 -7.36 O 9.97 -6.66 O 11.16 -8.79 40 1 -2 41 2 -2 3 30 1 4 33 1 38 5 -2 38 6 -1 39 7 -2 42 8 -1 43 9 -1 10 30 2 11 31 2 12 31 1 34 13 -1 14 35 1 15 32 2 15 44 1 16 17 1 16 18 1 17 19 1 18 20 1 19 36 1 20 36 1 21 24 1 21 37 1 22 26 1 22 39 1 23 25 1 23 40 1 24 43 1 25 42 1 26 44 1 27 34 1 27 41 1 28 35 1 28 44 1 36 29 -1 37 29 -1 30 33 1 44 31 -1 32 34 1 32 39 1 33 35 1 37 38 1 38 40 1 39 42 1 40 43 1 41 42 1 41 43 1 16 45 -2 17 46 -1 19 47 -2 18 48 -1 48 49 1 21 50 -2', '50 54 H 14.84 -12.00 H 16.05 -9.79 C:29 25.88 -4.59 C:12 23.50 -3.15 C:18 14.43 -12.78 C:29 12.69 -12.80 C:22 18.51 -10.18 C:19 17.31 -8.06 C:18 14.84 -8.06 O 24.66 -6.66 O 23.40 -7.35 O 22.19 -9.43 O 17.37 -5.24 O 20.98 -4.49 C:117 19.74 -6.63 C:72 7.54 -9.44 C:79 7.54 -10.84 C:79 8.76 -8.76 C:76 8.73 -11.56 O 9.97 -9.47 C:67 12.38 -9.48 C:28 19.74 -9.48 C:18 16.05 -11.61 C:48 13.61 -8.77 C:15 17.31 -10.89 C:29 20.98 -8.77 C:33 16.05 -7.35 C:42 22.23 -6.63 O 11.16 -11.58 C:209 24.66 -5.26 C:179 22.19 -8.04 C:150 18.51 -7.35 C:52 23.50 -4.54 C:69 17.37 -6.63 C:77 22.23 -5.21 C:107 9.95 -10.87 C:96 12.38 -10.89 C:41 13.61 -11.61 C:42 18.51 -8.77 C:56 14.84 -10.89 C:50 16.05 -8.77 C:43 17.31 -9.48 C:38 14.84 -9.48 C:44 20.98 -7.35 O 6.34 -8.73 O 6.33 -11.54 O 8.73 -12.96 C:63 8.76 -7.36 O 9.97 -6.66 O 11.16 -8.79 40 1 -2 41 2 -2 3 30 1 4 33 1 38 5 -2 38 6 -1 39 7 -2 42 8 -1 43 9 -1 10 30 2 11 31 2 12 31 1 34 13 -1 14 35 1 15 32 2 15 44 1 16 17 1 16 18 1 17 19 1 18 20 1 19 36 1 20 36 1 21 24 1 21 37 1 22 26 1 22 39 1 23 25 1 23 40 1 24 43 1 25 42 1 26 44 1 27 34 1 27 41 1 28 35 1 28 44 1 36 29 -1 37 29 -1 30 33 1 44 31 -1 32 34 1 32 39 1 33 35 1 37 38 1 38 40 1 39 42 1 40 43 1 41 42 1 41 43 1 16 45 -2 17 46 -1 19 47 -2 18 48 -1 48 49 1 21 50 -2', 'C36H58O12', 682.394, 'P', 'hca05_252_1', 1294, '', '', '1', 1, NULL, NULL),
(2535, 'Bodinoisides B', '', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@@:5]35[CH2:6][CH2:7][C@@:8]2([CH3:26])[C@:14]1([CH3:27])[CH2:15][CH2:16][C@:17]([CH2:22][CH:21](O)[CH:20]([CH3:29])[C:19]([CH3:30])=O)([C:28](=O)O)[CH:18]=[C:13]1[C@H:12](O)[CH2:11][C@:9]2([H])[C@@:10]3([CH3:25])[CH2:1][CH2:2][C@H:3](O[C@@H:101]4O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]4O)[C@:4]5([CH3:23])[CH3:24]', '[H][C@@]35CC[C@@]2(C)[C@]1(C)CC[C@](CC(O)C(C)C(C)=O)(C(=O)O)C=C1[C@H](O)C[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]5(C)C', '[H][C@@:56]35[CH2:18][CH2:35][C@@:43]2([CH3:19])[C@:42]1([CH3:22])[CH2:28][CH2:29][C@:44]([CH2:42][CH:77](O)[CH:52]([CH3:12])[C:209]([CH3:29])=O)([C:179](=O)O)[CH:117]=[C:150]1[C@H:69](O)[CH2:33][C@:50]2([H])[C@@:37]3([CH3:17])[CH2:40][CH2:27][C@H:89](O[C@@H:107]4O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:76]4O)[C@:39]5([CH3:17])[CH3:28]', '49 53 H 14.89 -12.00 H 16.10 -9.79 C:30 25.93 -4.59 C:29 23.55 -3.15 C:24 12.74 -12.80 C:23 14.48 -12.78 C:27 18.56 -10.18 C:26 17.36 -8.06 C:25 14.89 -8.06 O 24.71 -6.66 O 23.45 -7.35 O 10.02 -6.66 O 22.24 -9.43 O 17.42 -5.24 O 21.03 -4.49 O 6.38 -11.54 O 6.39 -8.73 O 8.78 -12.96 C:18 19.79 -6.63 C:106 8.81 -7.36 C:15 19.79 -9.48 C:6 16.10 -11.61 C:7 17.36 -10.89 C:16 21.03 -8.77 C:11 16.10 -7.35 C:1 13.66 -8.77 C:22 22.28 -6.63 O 10.02 -9.47 O 11.21 -11.58 C:19 24.71 -5.26 C:28 22.24 -8.04 C:13 18.56 -7.35 C:20 23.55 -4.54 C:12 17.42 -6.63 C:21 22.28 -5.21 C:2 12.43 -9.48 C:103 7.59 -10.84 C:104 7.59 -9.44 C:102 8.78 -11.56 C:105 8.81 -8.76 C:101 10.00 -10.87 C:3 12.43 -10.89 C:4 13.66 -11.61 C:14 18.56 -8.77 C:5 14.89 -10.89 C:9 16.10 -8.77 C:8 17.36 -9.48 C:10 14.89 -9.48 C:17 21.03 -7.35 45 1 -2 46 2 -2 3 30 1 4 33 1 43 5 -1 43 6 -2 44 7 -2 47 8 -1 48 9 -1 10 30 2 11 31 2 12 20 1 13 31 1 34 14 -1 15 35 1 37 16 -1 38 17 -2 39 18 -2 19 32 2 19 49 1 40 20 -1 21 24 1 21 44 1 22 23 1 22 45 1 23 47 1 24 49 1 25 34 1 25 46 1 26 36 1 26 48 1 27 35 1 27 49 1 28 40 1 28 41 1 41 29 -1 42 29 -1 30 33 1 49 31 -1 32 34 1 32 44 1 33 35 1 36 42 1 37 38 1 37 39 1 38 40 1 39 41 1 42 43 1 43 45 1 44 47 1 45 48 1 46 47 1 46 48 1', '49 53 H 14.89 -12.00 H 16.10 -9.79 C 25.93 -4.59 C 23.55 -3.15 C 12.74 -12.80 C 14.48 -12.78 C 18.56 -10.18 C 17.36 -8.06 C 14.89 -8.06 O 24.71 -6.66 O 23.45 -7.35 O 10.02 -6.66 O 22.24 -9.43 O 17.42 -5.24 O 21.03 -4.49 O 6.38 -11.54 O 6.39 -8.73 O 8.78 -12.96 C 19.79 -6.63 C 8.81 -7.36 C 19.79 -9.48 C 16.10 -11.61 C 17.36 -10.89 C 21.03 -8.77 C 16.10 -7.35 C 13.66 -8.77 C 22.28 -6.63 O 10.02 -9.47 O 11.21 -11.58 C 24.71 -5.26 C 22.24 -8.04 C 18.56 -7.35 C 23.55 -4.54 C 17.42 -6.63 C 22.28 -5.21 C 12.43 -9.48 C 7.59 -10.84 C 7.59 -9.44 C 8.78 -11.56 C 8.81 -8.76 C 10.00 -10.87 C 12.43 -10.89 C 13.66 -11.61 C 18.56 -8.77 C 14.89 -10.89 C 16.10 -8.77 C 17.36 -9.48 C 14.89 -9.48 C 21.03 -7.35 45 1 -2 46 2 -2 3 30 1 4 33 1 43 5 -1 43 6 -2 44 7 -2 47 8 -1 48 9 -1 10 30 2 11 31 2 12 20 1 13 31 1 34 14 -1 15 35 1 37 16 -1 38 17 -2 39 18 -2 19 32 2 19 49 1 40 20 -1 21 24 1 21 44 1 22 23 1 22 45 1 23 47 1 24 49 1 25 34 1 25 46 1 26 36 1 26 48 1 27 35 1 27 49 1 28 40 1 28 41 1 41 29 -1 42 29 -1 30 33 1 49 31 -1 32 34 1 32 44 1 33 35 1 36 42 1 37 38 1 37 39 1 38 40 1 39 41 1 42 43 1 43 45 1 44 47 1 45 48 1 46 47 1 46 48 1', '49 53 H 14.89 -12.00 H 16.10 -9.79 C:29 25.93 -4.59 C:12 23.55 -3.15 C:28 12.74 -12.80 C:17 14.48 -12.78 C:22 18.56 -10.18 C:19 17.36 -8.06 C:17 14.89 -8.06 O 24.71 -6.66 O 23.45 -7.35 O 10.02 -6.66 O 22.24 -9.43 O 17.42 -5.24 O 21.03 -4.49 O 6.38 -11.54 O 6.39 -8.73 O 8.78 -12.96 C:117 19.79 -6.63 C:63 8.81 -7.36 C:28 19.79 -9.48 C:18 16.10 -11.61 C:35 17.36 -10.89 C:29 21.03 -8.77 C:33 16.10 -7.35 C:40 13.66 -8.77 C:42 22.28 -6.63 O 10.02 -9.47 O 11.21 -11.58 C:209 24.71 -5.26 C:179 22.24 -8.04 C:150 18.56 -7.35 C:52 23.55 -4.54 C:69 17.42 -6.63 C:77 22.28 -5.21 C:27 12.43 -9.48 C:78 7.59 -10.84 C:72 7.59 -9.44 C:76 8.78 -11.56 C:79 8.81 -8.76 C:107 10.00 -10.87 C:89 12.43 -10.89 C:39 13.66 -11.61 C:42 18.56 -8.77 C:56 14.89 -10.89 C:50 16.10 -8.77 C:43 17.36 -9.48 C:37 14.89 -9.48 C:44 21.03 -7.35 45 1 -2 46 2 -2 3 30 1 4 33 1 43 5 -1 43 6 -2 44 7 -2 47 8 -1 48 9 -1 10 30 2 11 31 2 12 20 1 13 31 1 34 14 -1 15 35 1 37 16 -1 38 17 -2 39 18 -2 19 32 2 19 49 1 40 20 -1 21 24 1 21 44 1 22 23 1 22 45 1 23 47 1 24 49 1 25 34 1 25 46 1 26 36 1 26 48 1 27 35 1 27 49 1 28 40 1 28 41 1 41 29 -1 42 29 -1 30 33 1 49 31 -1 32 34 1 32 44 1 33 35 1 36 42 1 37 38 1 37 39 1 38 40 1 39 41 1 42 43 1 43 45 1 44 47 1 45 48 1 46 47 1 46 48 1', 'C36H58O11', 666.394, 'P', 'hca05_252_2', 1294, '', '', '1', 1, NULL, NULL),
(2536, 'Xuxuarine F a', '', 'Terpenoids', 'Triterpenoids', 'Celastranes', '[H][C@@:18]1%11[CH2:19][C@@H:20]([CH3:30])[C:21](=O)[CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]%10([CH3:26])[C:8]9=[CH:7][CH:6]=[C:5]7[C:10](=[CH:1][C:2](=O)[C@@:3]8(O)O[c:102]6[cH:101][c:110]2[c:105]([C:106](=O)[CH:107]=[C:108]3[C@@:109]2([CH3:125])[CH2:111][CH2:112][C@:113]5([CH3:127])[C@:114]3([CH3:126])[CH2:115][CH2:116][C@@:117]4([CH3:128])[CH2:122][CH2:121][C@@:120]([CH3:130])([C:129](=O)O[CH3:129001])[CH2:119][C@:118]45[H])[c:104]([CH3:123])[c:103]6O[C@@:4]78[CH3:23])[C@:9]9([CH3:25])[CH2:11][CH2:12][C@:13]%10%11[CH3:27]', '[H][C@@]1%11C[C@@H](C)C(=O)C[C@]1(C)CC[C@]%10(C)C9=CC=C7C(=CC(=O)[C@@]8(O)Oc6cc2c(C(=O)C=C3[C@@]2(C)CC[C@]5(C)[C@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)OC)C[C@]45[H])c(C)c6O[C@@]78C)[C@]9(C)CC[C@]%10%11C', '[H][C@@:43]1%11[CH2:32][C@@H:42]([CH3:15])[C:214](=O)[CH2:53][C@:38]1([CH3:33])[CH2:35][CH2:28][C@:44]%10([CH3:22])[C:160]9=[CH:116][CH:127]=[C:130]7[C:174](=[CH:116][C:190](=O)[C@@:92]8(O)O[c:145]6[cH:111][c:151]2[c:125]([C:188](=O)[CH:126]=[C:172]3[C@@:40]2([CH3:38])[CH2:34][CH2:30][C@:39]5([CH3:18])[C@:45]3([CH3:21])[CH2:29][CH2:36][C@@:31]4([CH3:32])[CH2:35][CH2:30][C@@:40]([CH3:33])([C:179](=O)O[CH3:52])[CH2:31][C@:44]45[H])[c:128]([CH3:13])[c:138]6O[C@@:79]78[CH3:22])[C@:42]9([CH3:36])[CH2:33][CH2:30][C@:39]%10%11[CH3:20]', '68 78 H 27.42 -5.96 H 14.08 -16.70 C:129001 6.80 -16.74 C:30 28.64 -1.21 C:123 21.34 -13.86 C:130 10.43 -14.62 C:25 23.75 -8.26 C:128 12.88 -18.81 C:28 28.65 -4.05 C:125 17.71 -14.58 C:26 26.18 -8.27 C:126 16.51 -16.69 C:23 22.52 -10.37 C:27 26.18 -4.07 C:127 12.86 -14.61 O 20.14 -15.97 O 31.09 -2.67 O 18.89 -6.89 O 9.23 -18.13 O 18.89 -8.31 C:6 23.75 -9.69 C:7 24.98 -8.99 C:107 17.72 -15.98 C:1 21.31 -6.88 C:101 17.70 -11.78 C:121 10.44 -17.42 C:11 23.75 -5.46 C:122 11.67 -18.12 C:116 14.09 -18.10 C:16 28.65 -6.88 C:111 15.28 -13.20 C:115 15.30 -17.40 C:15 27.42 -7.59 C:12 24.98 -4.75 C:112 14.07 -13.90 C:22 29.89 -4.75 C:19 27.42 -3.34 C:119 11.65 -15.32 O 8.01 -16.04 O 18.90 -9.70 O 21.31 -11.07 C:106 18.93 -15.28 C:21 29.89 -3.34 C:2 20.09 -7.59 C:129 9.23 -16.73 C:102 18.91 -11.08 C:10 22.54 -7.59 C:5 22.54 -8.99 C:8 24.98 -7.59 C:108 16.50 -15.29 C:20 28.65 -2.62 C:104 20.13 -13.17 C:110 17.70 -13.18 C:103 20.12 -11.77 C:105 18.92 -13.88 C:120 10.43 -16.02 C:9 23.75 -6.88 C:117 12.88 -17.41 C:17 28.65 -5.46 C:109 16.49 -13.89 C:14 26.18 -6.88 C:114 15.29 -16.00 C:18 27.42 -4.75 C:118 12.87 -16.01 C:4 21.31 -9.69 C:13 26.18 -5.46 C:113 14.08 -15.30 C:3 20.09 -8.99 63 1 -1 64 2 -2 3 39 1 51 4 -1 52 5 1 56 6 -2 57 7 -1 58 8 -2 59 9 -1 60 10 -2 61 11 -1 62 12 -2 65 13 -1 66 14 -2 67 15 -1 16 42 2 17 43 2 18 44 2 19 45 2 68 20 -1 21 22 1 21 48 2 22 49 2 23 42 1 23 50 2 24 44 1 24 47 2 25 46 1 25 53 2 26 28 1 26 56 1 27 34 1 27 57 1 28 58 1 29 32 1 29 58 1 30 33 1 30 59 1 31 35 1 31 60 1 32 62 1 33 61 1 34 66 1 35 67 1 36 43 1 36 59 1 37 51 1 37 63 1 38 56 1 38 64 1 39 45 1 40 46 1 68 40 -2 41 54 1 65 41 -2 42 55 1 43 51 1 44 68 1 56 45 -1 46 54 2 47 48 1 47 57 1 48 65 1 49 57 1 49 61 1 50 60 1 50 62 1 52 54 1 52 55 2 53 55 1 53 60 1 58 64 1 59 63 1 61 66 1 62 67 1 63 66 1 64 67 1 65 68 1', '68 78 H 27.42 -5.96 H 14.08 -16.70 C 6.80 -16.74 C 28.64 -1.21 C 21.34 -13.86 C 10.43 -14.62 C 23.75 -8.26 C 12.88 -18.81 C 28.65 -4.05 C 17.71 -14.58 C 26.18 -8.27 C 16.51 -16.69 C 22.52 -10.37 C 26.18 -4.07 C 12.86 -14.61 O 20.14 -15.97 O 31.09 -2.67 O 18.89 -6.89 O 9.23 -18.13 O 18.89 -8.31 C 23.75 -9.69 C 24.98 -8.99 C 17.72 -15.98 C 21.31 -6.88 C 17.70 -11.78 C 10.44 -17.42 C 23.75 -5.46 C 11.67 -18.12 C 14.09 -18.10 C 28.65 -6.88 C 15.28 -13.20 C 15.30 -17.40 C 27.42 -7.59 C 24.98 -4.75 C 14.07 -13.90 C 29.89 -4.75 C 27.42 -3.34 C 11.65 -15.32 O 8.01 -16.04 O 18.90 -9.70 O 21.31 -11.07 C 18.93 -15.28 C 29.89 -3.34 C 20.09 -7.59 C 9.23 -16.73 C 18.91 -11.08 C 22.54 -7.59 C 22.54 -8.99 C 24.98 -7.59 C 16.50 -15.29 C 28.65 -2.62 C 20.13 -13.17 C 17.70 -13.18 C 20.12 -11.77 C 18.92 -13.88 C 10.43 -16.02 C 23.75 -6.88 C 12.88 -17.41 C 28.65 -5.46 C 16.49 -13.89 C 26.18 -6.88 C 15.29 -16.00 C 27.42 -4.75 C 12.87 -16.01 C 21.31 -9.69 C 26.18 -5.46 C 14.08 -15.30 C 20.09 -8.99 63 1 -1 64 2 -2 3 39 1 51 4 -1 52 5 1 56 6 -2 57 7 -1 58 8 -2 59 9 -1 60 10 -2 61 11 -1 62 12 -2 65 13 -1 66 14 -2 67 15 -1 16 42 2 17 43 2 18 44 2 19 45 2 68 20 -1 21 22 1 21 48 2 22 49 2 23 42 1 23 50 2 24 44 1 24 47 2 25 46 1 25 53 2 26 28 1 26 56 1 27 34 1 27 57 1 28 58 1 29 32 1 29 58 1 30 33 1 30 59 1 31 35 1 31 60 1 32 62 1 33 61 1 34 66 1 35 67 1 36 43 1 36 59 1 37 51 1 37 63 1 38 56 1 38 64 1 39 45 1 40 46 1 68 40 -2 41 54 1 65 41 -2 42 55 1 43 51 1 44 68 1 56 45 -1 46 54 2 47 48 1 47 57 1 48 65 1 49 57 1 49 61 1 50 60 1 50 62 1 52 54 1 52 55 2 53 55 1 53 60 1 58 64 1 59 63 1 61 66 1 62 67 1 63 66 1 64 67 1 65 68 1', '68 78 H 27.42 -5.96 H 14.08 -16.70 C:52 6.80 -16.74 C:15 28.64 -1.21 C:13 21.34 -13.86 C:33 10.43 -14.62 C:36 23.75 -8.26 C:32 12.88 -18.81 C:33 28.65 -4.05 C:38 17.71 -14.58 C:22 26.18 -8.27 C:21 16.51 -16.69 C:22 22.52 -10.37 C:20 26.18 -4.07 C:18 12.86 -14.61 O 20.14 -15.97 O 31.09 -2.67 O 18.89 -6.89 O 9.23 -18.13 O 18.89 -8.31 C:127 23.75 -9.69 C:116 24.98 -8.99 C:126 17.72 -15.98 C:116 21.31 -6.88 C:111 17.70 -11.78 C:30 10.44 -17.42 C:33 23.75 -5.46 C:35 11.67 -18.12 C:36 14.09 -18.10 C:35 28.65 -6.88 C:34 15.28 -13.20 C:29 15.30 -17.40 C:28 27.42 -7.59 C:30 24.98 -4.75 C:30 14.07 -13.90 C:53 29.89 -4.75 C:32 27.42 -3.34 C:31 11.65 -15.32 O 8.01 -16.04 O 18.90 -9.70 O 21.31 -11.07 C:188 18.93 -15.28 C:214 29.89 -3.34 C:190 20.09 -7.59 C:179 9.23 -16.73 C:145 18.91 -11.08 C:174 22.54 -7.59 C:130 22.54 -8.99 C:160 24.98 -7.59 C:172 16.50 -15.29 C:42 28.65 -2.62 C:128 20.13 -13.17 C:151 17.70 -13.18 C:138 20.12 -11.77 C:125 18.92 -13.88 C:40 10.43 -16.02 C:42 23.75 -6.88 C:31 12.88 -17.41 C:38 28.65 -5.46 C:40 16.49 -13.89 C:44 26.18 -6.88 C:45 15.29 -16.00 C:43 27.42 -4.75 C:44 12.87 -16.01 C:79 21.31 -9.69 C:39 26.18 -5.46 C:39 14.08 -15.30 C:92 20.09 -8.99 63 1 -1 64 2 -2 3 39 1 51 4 -1 52 5 1 56 6 -2 57 7 -1 58 8 -2 59 9 -1 60 10 -2 61 11 -1 62 12 -2 65 13 -1 66 14 -2 67 15 -1 16 42 2 17 43 2 18 44 2 19 45 2 68 20 -1 21 22 1 21 48 2 22 49 2 23 42 1 23 50 2 24 44 1 24 47 2 25 46 1 25 53 2 26 28 1 26 56 1 27 34 1 27 57 1 28 58 1 29 32 1 29 58 1 30 33 1 30 59 1 31 35 1 31 60 1 32 62 1 33 61 1 34 66 1 35 67 1 36 43 1 36 59 1 37 51 1 37 63 1 38 56 1 38 64 1 39 45 1 40 46 1 68 40 -2 41 54 1 65 41 -2 42 55 1 43 51 1 44 68 1 56 45 -1 46 54 2 47 48 1 47 57 1 48 65 1 49 57 1 49 61 1 50 60 1 50 62 1 52 54 1 52 55 2 53 55 1 53 60 1 58 64 1 59 63 1 61 66 1 62 67 1 63 66 1 64 67 1 65 68 1', 'C58H74O8', 898.632, 'C', 'CPB_2004_739_1', 2061, '', '', '1', 1, NULL, NULL),
(2537, 'Isoxuxuarine F a', '', 'Terpenoids', 'Triterpenoids', 'Celastranes', '[H][C@@:18]1%11[CH2:19][C@@H:20]([CH3:30])[C:21](=O)[CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]%10([CH3:26])[C:8]9=[CH:7][CH:6]=[C:5]7[C:10](=[CH:1][C:2](=O)[C@@:3]8(O)O[c:103]6[c:104]([CH3:123])[c:105]5[C:106](=O)[CH:107]=[C:108]2[C@@:109]([CH3:125])([CH2:111][CH2:112][C@:113]4([CH3:127])[C@:114]2([CH3:126])[CH2:115][CH2:116][C@@:117]3([CH3:128])[CH2:122][CH2:121][C@@:120]([CH3:130])([C:129](=O)O[CH3:129001])[CH2:119][C@:118]34[H])[c:110]5[cH:101][c:102]6O[C@@:4]78[CH3:23])[C@:9]9([CH3:25])[CH2:11][CH2:12][C@:13]%10%11[CH3:27]', '[H][C@@]1%11C[C@@H](C)C(=O)C[C@]1(C)CC[C@]%10(C)C9=CC=C7C(=CC(=O)[C@@]8(O)Oc6c(C)c5C(=O)C=C2[C@@](C)(CC[C@]4(C)[C@]2(C)CC[C@@]3(C)CC[C@@](C)(C(=O)OC)C[C@]34[H])c5cc6O[C@@]78C)[C@]9(C)CC[C@]%10%11C', '[H][C@@:43]1%11[CH2:32][C@@H:42]([CH3:15])[C:214](=O)[CH2:53][C@:38]1([CH3:33])[CH2:36][CH2:28][C@:44]%10([CH3:22])[C:160]9=[CH:116][CH:126]=[C:131]7[C:173](=[CH:116][C:190](=O)[C@@:92]8(O)O[c:138]6[c:129]([CH3:13])[c:123]5[C:187](=O)[CH:126]=[C:171]2[C@@:40]([CH3:38])([CH2:34][CH2:30][C@:39]4([CH3:19])[C@:45]2([CH3:21])[CH2:29][CH2:36][C@@:31]3([CH3:32])[CH2:35][CH2:30][C@@:41]([CH3:33])([C:179](=O)O[CH3:52])[CH2:31][C@:44]34[H])[c:152]5[cH:111][c:144]6O[C@@:79]78[CH3:22])[C@:42]9([CH3:36])[CH2:33][CH2:30][C@:40]%10%11[CH3:20]', '68 78 H 23.15 -2.83 H 13.46 -15.62 C:129001 14.68 -21.93 C:123 12.23 -7.95 C:30 24.37 1.92 C:130 17.10 -17.73 C:25 19.47 -5.13 C:128 12.25 -17.73 C:28 24.38 -0.92 C:125 13.45 -11.42 C:26 21.91 -5.14 C:126 12.25 -13.52 C:23 18.26 -7.24 C:27 21.91 -0.94 C:127 15.89 -15.62 O 11.02 -10.07 O 14.63 -3.76 O 26.83 0.46 O 17.11 -20.53 O 14.63 -5.18 C:6 19.47 -6.56 C:7 20.71 -5.86 C:1 17.05 -3.75 C:107 12.24 -12.13 C:101 15.87 -10.04 C:121 14.68 -19.13 C:11 19.47 -2.33 C:122 13.46 -18.43 C:116 12.25 -16.33 C:16 24.38 -3.75 C:111 15.89 -12.82 C:115 12.25 -14.92 C:15 23.15 -4.46 C:12 20.71 -1.62 C:112 15.89 -14.22 C:22 25.62 -1.62 C:19 23.15 -0.21 C:119 15.89 -17.03 O 14.68 -20.53 O 17.05 -7.94 O 14.64 -6.57 C:106 12.24 -10.74 C:2 15.83 -4.46 C:21 25.62 -0.21 C:129 15.89 -19.83 C:10 18.28 -4.46 C:5 18.28 -5.86 C:8 20.71 -4.46 C:108 13.45 -12.82 C:104 13.43 -8.65 C:102 15.86 -8.64 C:110 14.66 -10.73 C:103 14.65 -7.95 C:105 13.43 -10.05 C:20 24.38 0.51 C:120 15.89 -18.43 C:9 19.47 -3.75 C:117 13.46 -17.03 C:17 24.38 -2.33 C:109 14.67 -12.12 C:14 21.91 -3.75 C:114 13.45 -14.22 C:18 23.15 -1.62 C:118 14.68 -16.33 C:4 17.05 -6.56 C:13 21.91 -2.33 C:113 14.68 -14.92 C:3 15.83 -5.86 63 1 -1 64 2 -1 3 39 1 50 4 1 55 5 -1 56 6 -1 57 7 -1 58 8 -1 59 9 -1 60 10 -1 61 11 -1 62 12 -1 65 13 -1 66 14 -2 67 15 -2 16 42 2 17 43 2 18 44 2 19 45 2 68 20 -1 21 22 1 21 47 2 22 48 2 23 43 1 23 46 2 24 42 1 24 49 2 25 51 1 25 52 2 26 28 1 26 56 1 27 34 1 27 57 1 28 58 1 29 32 1 29 58 1 30 33 1 30 59 1 31 35 1 31 60 1 32 62 1 33 61 1 34 66 1 35 67 1 36 44 1 36 59 1 37 55 1 37 63 1 38 56 1 38 64 1 39 45 1 40 51 1 65 40 -2 41 53 1 68 41 -2 42 54 1 43 68 1 44 55 1 56 45 -2 46 47 1 46 57 1 47 65 1 48 57 1 48 61 1 49 60 1 49 62 1 50 53 1 50 54 2 51 53 2 52 54 1 52 60 1 58 64 1 59 63 1 61 66 1 62 67 1 63 66 1 64 67 1 65 68 1', '68 78 H 23.15 -2.83 H 13.46 -15.62 C 14.68 -21.93 C 12.23 -7.95 C 24.37 1.92 C 17.10 -17.73 C 19.47 -5.13 C 12.25 -17.73 C 24.38 -0.92 C 13.45 -11.42 C 21.91 -5.14 C 12.25 -13.52 C 18.26 -7.24 C 21.91 -0.94 C 15.89 -15.62 O 11.02 -10.07 O 14.63 -3.76 O 26.83 0.46 O 17.11 -20.53 O 14.63 -5.18 C 19.47 -6.56 C 20.71 -5.86 C 17.05 -3.75 C 12.24 -12.13 C 15.87 -10.04 C 14.68 -19.13 C 19.47 -2.33 C 13.46 -18.43 C 12.25 -16.33 C 24.38 -3.75 C 15.89 -12.82 C 12.25 -14.92 C 23.15 -4.46 C 20.71 -1.62 C 15.89 -14.22 C 25.62 -1.62 C 23.15 -0.21 C 15.89 -17.03 O 14.68 -20.53 O 17.05 -7.94 O 14.64 -6.57 C 12.24 -10.74 C 15.83 -4.46 C 25.62 -0.21 C 15.89 -19.83 C 18.28 -4.46 C 18.28 -5.86 C 20.71 -4.46 C 13.45 -12.82 C 13.43 -8.65 C 15.86 -8.64 C 14.66 -10.73 C 14.65 -7.95 C 13.43 -10.05 C 24.38 0.51 C 15.89 -18.43 C 19.47 -3.75 C 13.46 -17.03 C 24.38 -2.33 C 14.67 -12.12 C 21.91 -3.75 C 13.45 -14.22 C 23.15 -1.62 C 14.68 -16.33 C 17.05 -6.56 C 21.91 -2.33 C 14.68 -14.92 C 15.83 -5.86 63 1 -1 64 2 -1 3 39 1 50 4 1 55 5 -1 56 6 -1 57 7 -1 58 8 -1 59 9 -1 60 10 -1 61 11 -1 62 12 -1 65 13 -1 66 14 -2 67 15 -2 16 42 2 17 43 2 18 44 2 19 45 2 68 20 -1 21 22 1 21 47 2 22 48 2 23 43 1 23 46 2 24 42 1 24 49 2 25 51 1 25 52 2 26 28 1 26 56 1 27 34 1 27 57 1 28 58 1 29 32 1 29 58 1 30 33 1 30 59 1 31 35 1 31 60 1 32 62 1 33 61 1 34 66 1 35 67 1 36 44 1 36 59 1 37 55 1 37 63 1 38 56 1 38 64 1 39 45 1 40 51 1 65 40 -2 41 53 1 68 41 -2 42 54 1 43 68 1 44 55 1 56 45 -2 46 47 1 46 57 1 47 65 1 48 57 1 48 61 1 49 60 1 49 62 1 50 53 1 50 54 2 51 53 2 52 54 1 52 60 1 58 64 1 59 63 1 61 66 1 62 67 1 63 66 1 64 67 1 65 68 1', '68 78 H 23.15 -2.83 H 13.46 -15.62 C:52 14.68 -21.93 C:13 12.23 -7.95 C:15 24.37 1.92 C:33 17.10 -17.73 C:36 19.47 -5.13 C:32 12.25 -17.73 C:33 24.38 -0.92 C:38 13.45 -11.42 C:22 21.91 -5.14 C:21 12.25 -13.52 C:22 18.26 -7.24 C:20 21.91 -0.94 C:19 15.89 -15.62 O 11.02 -10.07 O 14.63 -3.76 O 26.83 0.46 O 17.11 -20.53 O 14.63 -5.18 C:126 19.47 -6.56 C:116 20.71 -5.86 C:116 17.05 -3.75 C:126 12.24 -12.13 C:111 15.87 -10.04 C:30 14.68 -19.13 C:33 19.47 -2.33 C:35 13.46 -18.43 C:36 12.25 -16.33 C:36 24.38 -3.75 C:34 15.89 -12.82 C:29 12.25 -14.92 C:28 23.15 -4.46 C:30 20.71 -1.62 C:30 15.89 -14.22 C:53 25.62 -1.62 C:32 23.15 -0.21 C:31 15.89 -17.03 O 14.68 -20.53 O 17.05 -7.94 O 14.64 -6.57 C:187 12.24 -10.74 C:190 15.83 -4.46 C:214 25.62 -0.21 C:179 15.89 -19.83 C:173 18.28 -4.46 C:131 18.28 -5.86 C:160 20.71 -4.46 C:171 13.45 -12.82 C:129 13.43 -8.65 C:144 15.86 -8.64 C:152 14.66 -10.73 C:138 14.65 -7.95 C:123 13.43 -10.05 C:42 24.38 0.51 C:41 15.89 -18.43 C:42 19.47 -3.75 C:31 13.46 -17.03 C:38 24.38 -2.33 C:40 14.67 -12.12 C:44 21.91 -3.75 C:45 13.45 -14.22 C:43 23.15 -1.62 C:44 14.68 -16.33 C:79 17.05 -6.56 C:40 21.91 -2.33 C:39 14.68 -14.92 C:92 15.83 -5.86 63 1 -1 64 2 -1 3 39 1 50 4 1 55 5 -1 56 6 -1 57 7 -1 58 8 -1 59 9 -1 60 10 -1 61 11 -1 62 12 -1 65 13 -1 66 14 -2 67 15 -2 16 42 2 17 43 2 18 44 2 19 45 2 68 20 -1 21 22 1 21 47 2 22 48 2 23 43 1 23 46 2 24 42 1 24 49 2 25 51 1 25 52 2 26 28 1 26 56 1 27 34 1 27 57 1 28 58 1 29 32 1 29 58 1 30 33 1 30 59 1 31 35 1 31 60 1 32 62 1 33 61 1 34 66 1 35 67 1 36 44 1 36 59 1 37 55 1 37 63 1 38 56 1 38 64 1 39 45 1 40 51 1 65 40 -2 41 53 1 68 41 -2 42 54 1 43 68 1 44 55 1 56 45 -2 46 47 1 46 57 1 47 65 1 48 57 1 48 61 1 49 60 1 49 62 1 50 53 1 50 54 2 51 53 2 52 54 1 52 60 1 58 64 1 59 63 1 61 66 1 62 67 1 63 66 1 64 67 1 65 68 1', 'C58H74O8', 898.632, 'C', 'CPB_2004_739_2', 2061, '', '', '1', 1, NULL, NULL),
(2538, '7,8-Dihydroisoxuxuarine F a(', '', 'Terpenoids', 'Triterpenoids', 'Celastranes', '[H][C@:8]8%10[CH2:7][CH:6]=[C:5]6[C:10](=[CH:1][C:2](=O)[C@@:3]7(O)O[c:103]5[c:104]([CH3:123])[c:105]4[C:106](=O)[CH:107]=[C:108]1[C@@:109]([CH3:125])([CH2:111][CH2:112][C@:113]3([CH3:127])[C@:114]1([CH3:126])[CH2:115][CH2:116][C@@:117]2([CH3:128])[CH2:122][CH2:121][C@@:120]([CH3:130])([C:129](=O)O[CH3:129001])[CH2:119][C@:118]23[H])[c:110]4[cH:101][c:102]5O[C@@:4]67[CH3:23])[C@:9]8([CH3:25])[CH2:11][CH2:12][C@@:13]%11([CH3:27])[C@:18]9([H])[CH2:19][C@@H:20]([CH3:30])[C:21](=O)[CH2:22][C@:17]9([CH3:28])[CH2:16][CH2:15][C@:14]%10%11[CH3:26]', '[H][C@]8%10CC=C6C(=CC(=O)[C@@]7(O)Oc5c(C)c4C(=O)C=C1[C@@](C)(CC[C@]3(C)[C@]1(C)CC[C@@]2(C)CC[C@@](C)(C(=O)OC)C[C@]23[H])c4cc5O[C@@]67C)[C@]8(C)CC[C@@]%11(C)[C@]9([H])C[C@@H](C)C(=O)C[C@]9(C)CC[C@]%10%11C', '[H][C@:41]8%10[CH2:24][CH:134]=[C:134]6[C:170](=[CH:113][C:192](=O)[C@@:91]7(O)O[c:138]5[c:129]([CH3:13])[c:123]4[C:187](=O)[CH:126]=[C:171]1[C@@:40]([CH3:38])([CH2:34][CH2:30][C@:39]3([CH3:19])[C@:45]1([CH3:21])[CH2:29][CH2:36][C@@:31]2([CH3:32])[CH2:35][CH2:30][C@@:41]([CH3:33])([C:179](=O)O[CH3:52])[CH2:31][C@:44]23[H])[c:152]4[cH:111][c:145]5O[C@@:80]67[CH3:23])[C@:37]8([CH3:23])[CH2:31][CH2:29][C@@:40]%11([CH3:18])[C@:44]9([H])[CH2:32][C@@H:42]([CH3:15])[C:214](=O)[CH2:54][C@:38]9([CH3:33])[CH2:35][CH2:28][C@:40]%10%11[CH3:16]', '69 79 H 17.37 -4.64 H 19.82 -3.97 H 10.09 -16.81 C:129001 11.31 -23.14 C:123 8.85 -9.11 C:30 21.04 0.80 C:130 13.74 -18.93 C:128 8.87 -18.93 C:28 21.05 -2.05 C:125 10.08 -12.59 C:25 16.12 -6.28 C:126 8.87 -14.70 C:23 14.91 -8.39 C:127 12.53 -16.81 C:26 18.57 -6.29 C:27 18.57 -2.07 O 7.64 -11.24 O 11.26 -4.90 O 23.51 -0.66 O 13.75 -21.74 O 11.26 -6.33 C:6 16.12 -7.71 C:107 8.86 -13.30 C:1 13.69 -4.89 C:101 12.51 -11.21 C:7 17.37 -7.01 C:121 11.31 -20.33 C:122 10.09 -19.63 C:116 8.87 -17.52 C:16 21.05 -4.89 C:111 12.53 -14.00 C:115 8.87 -16.11 C:11 16.12 -3.46 C:15 19.82 -5.60 C:112 12.53 -15.40 C:12 17.37 -2.75 C:22 22.30 -2.75 C:19 19.82 -1.34 C:119 12.53 -18.22 O 11.31 -21.74 O 13.69 -9.10 O 11.27 -7.72 C:106 8.86 -11.91 C:2 12.47 -5.60 C:21 22.30 -1.34 C:129 12.53 -21.04 C:5 14.93 -7.01 C:10 14.93 -5.60 C:108 10.08 -14.00 C:104 10.06 -9.81 C:102 12.50 -9.80 C:110 11.29 -11.90 C:103 11.28 -9.11 C:105 10.06 -11.22 C:20 21.05 -0.61 C:120 12.53 -19.63 C:117 10.09 -18.22 C:17 21.05 -3.46 C:109 11.30 -13.29 C:9 16.12 -4.89 C:114 10.08 -15.40 C:8 17.37 -5.60 C:18 19.82 -2.75 C:118 11.31 -17.52 C:4 13.69 -7.71 C:113 11.31 -16.11 C:14 18.57 -4.89 C:13 18.57 -3.46 C:3 12.47 -7.01 62 1 -2 63 2 -1 64 3 -1 4 40 1 5 50 1 55 6 -1 56 7 -1 57 8 -1 58 9 -1 59 10 -1 60 11 -1 61 12 -1 65 13 -1 66 14 -2 67 15 -1 68 16 -2 17 43 2 18 44 2 19 45 2 20 46 2 69 21 -1 22 26 1 22 47 2 23 43 1 23 49 2 24 44 1 24 48 2 25 51 1 25 52 2 26 62 1 27 28 1 27 56 1 28 57 1 29 32 1 29 57 1 30 34 1 30 58 1 31 35 1 31 59 1 32 61 1 33 36 1 33 60 1 34 67 1 35 66 1 36 68 1 37 45 1 37 58 1 38 55 1 38 63 1 39 56 1 39 64 1 40 46 1 41 51 1 65 41 -2 42 53 1 69 42 -2 43 54 1 44 69 1 45 55 1 56 46 -2 47 48 1 47 65 1 48 60 1 49 59 1 49 61 1 50 53 1 50 54 2 51 53 2 52 54 1 52 59 1 57 64 1 58 63 1 60 62 1 61 66 1 62 67 1 63 68 1 64 66 1 65 69 1 67 68 1', '69 79 H 17.37 -4.64 H 19.82 -3.97 H 10.09 -16.81 C 11.31 -23.14 C 8.85 -9.11 C 21.04 0.80 C 13.74 -18.93 C 8.87 -18.93 C 21.05 -2.05 C 10.08 -12.59 C 16.12 -6.28 C 8.87 -14.70 C 14.91 -8.39 C 12.53 -16.81 C 18.57 -6.29 C 18.57 -2.07 O 7.64 -11.24 O 11.26 -4.90 O 23.51 -0.66 O 13.75 -21.74 O 11.26 -6.33 C 16.12 -7.71 C 8.86 -13.30 C 13.69 -4.89 C 12.51 -11.21 C 17.37 -7.01 C 11.31 -20.33 C 10.09 -19.63 C 8.87 -17.52 C 21.05 -4.89 C 12.53 -14.00 C 8.87 -16.11 C 16.12 -3.46 C 19.82 -5.60 C 12.53 -15.40 C 17.37 -2.75 C 22.30 -2.75 C 19.82 -1.34 C 12.53 -18.22 O 11.31 -21.74 O 13.69 -9.10 O 11.27 -7.72 C 8.86 -11.91 C 12.47 -5.60 C 22.30 -1.34 C 12.53 -21.04 C 14.93 -7.01 C 14.93 -5.60 C 10.08 -14.00 C 10.06 -9.81 C 12.50 -9.80 C 11.29 -11.90 C 11.28 -9.11 C 10.06 -11.22 C 21.05 -0.61 C 12.53 -19.63 C 10.09 -18.22 C 21.05 -3.46 C 11.30 -13.29 C 16.12 -4.89 C 10.08 -15.40 C 17.37 -5.60 C 19.82 -2.75 C 11.31 -17.52 C 13.69 -7.71 C 11.31 -16.11 C 18.57 -4.89 C 18.57 -3.46 C 12.47 -7.01 62 1 -2 63 2 -1 64 3 -1 4 40 1 5 50 1 55 6 -1 56 7 -1 57 8 -1 58 9 -1 59 10 -1 60 11 -1 61 12 -1 65 13 -1 66 14 -2 67 15 -1 68 16 -2 17 43 2 18 44 2 19 45 2 20 46 2 69 21 -1 22 26 1 22 47 2 23 43 1 23 49 2 24 44 1 24 48 2 25 51 1 25 52 2 26 62 1 27 28 1 27 56 1 28 57 1 29 32 1 29 57 1 30 34 1 30 58 1 31 35 1 31 59 1 32 61 1 33 36 1 33 60 1 34 67 1 35 66 1 36 68 1 37 45 1 37 58 1 38 55 1 38 63 1 39 56 1 39 64 1 40 46 1 41 51 1 65 41 -2 42 53 1 69 42 -2 43 54 1 44 69 1 45 55 1 56 46 -2 47 48 1 47 65 1 48 60 1 49 59 1 49 61 1 50 53 1 50 54 2 51 53 2 52 54 1 52 59 1 57 64 1 58 63 1 60 62 1 61 66 1 62 67 1 63 68 1 64 66 1 65 69 1 67 68 1', '69 79 H 17.37 -4.64 H 19.82 -3.97 H 10.09 -16.81 C:52 11.31 -23.14 C:13 8.85 -9.11 C:15 21.04 0.80 C:33 13.74 -18.93 C:32 8.87 -18.93 C:33 21.05 -2.05 C:38 10.08 -12.59 C:23 16.12 -6.28 C:21 8.87 -14.70 C:23 14.91 -8.39 C:19 12.53 -16.81 C:16 18.57 -6.29 C:18 18.57 -2.07 O 7.64 -11.24 O 11.26 -4.90 O 23.51 -0.66 O 13.75 -21.74 O 11.26 -6.33 C:134 16.12 -7.71 C:126 8.86 -13.30 C:113 13.69 -4.89 C:111 12.51 -11.21 C:24 17.37 -7.01 C:30 11.31 -20.33 C:35 10.09 -19.63 C:36 8.87 -17.52 C:35 21.05 -4.89 C:34 12.53 -14.00 C:29 8.87 -16.11 C:31 16.12 -3.46 C:28 19.82 -5.60 C:30 12.53 -15.40 C:29 17.37 -2.75 C:54 22.30 -2.75 C:32 19.82 -1.34 C:31 12.53 -18.22 O 11.31 -21.74 O 13.69 -9.10 O 11.27 -7.72 C:187 8.86 -11.91 C:192 12.47 -5.60 C:214 22.30 -1.34 C:179 12.53 -21.04 C:134 14.93 -7.01 C:170 14.93 -5.60 C:171 10.08 -14.00 C:129 10.06 -9.81 C:145 12.50 -9.80 C:152 11.29 -11.90 C:138 11.28 -9.11 C:123 10.06 -11.22 C:42 21.05 -0.61 C:41 12.53 -19.63 C:31 10.09 -18.22 C:38 21.05 -3.46 C:40 11.30 -13.29 C:37 16.12 -4.89 C:45 10.08 -15.40 C:41 17.37 -5.60 C:44 19.82 -2.75 C:44 11.31 -17.52 C:80 13.69 -7.71 C:39 11.31 -16.11 C:40 18.57 -4.89 C:40 18.57 -3.46 C:91 12.47 -7.01 62 1 -2 63 2 -1 64 3 -1 4 40 1 5 50 1 55 6 -1 56 7 -1 57 8 -1 58 9 -1 59 10 -1 60 11 -1 61 12 -1 65 13 -1 66 14 -2 67 15 -1 68 16 -2 17 43 2 18 44 2 19 45 2 20 46 2 69 21 -1 22 26 1 22 47 2 23 43 1 23 49 2 24 44 1 24 48 2 25 51 1 25 52 2 26 62 1 27 28 1 27 56 1 28 57 1 29 32 1 29 57 1 30 34 1 30 58 1 31 35 1 31 59 1 32 61 1 33 36 1 33 60 1 34 67 1 35 66 1 36 68 1 37 45 1 37 58 1 38 55 1 38 63 1 39 56 1 39 64 1 40 46 1 41 51 1 65 41 -2 42 53 1 69 42 -2 43 54 1 44 69 1 45 55 1 56 46 -2 47 48 1 47 65 1 48 60 1 49 59 1 49 61 1 50 53 1 50 54 2 51 53 2 52 54 1 52 59 1 57 64 1 58 63 1 60 62 1 61 66 1 62 67 1 63 68 1 64 66 1 65 69 1 67 68 1', 'C58H76O8', 900.64, 'C', 'CPB_2004_739_3', 2061, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(2539, 'Isoxuxuarine G b', '', 'Terpenoids', 'Triterpenoids', 'Celastranes', '[H][C@@:118]1%11[CH2:119][C@@H:120]([CH3:130])[C:121](=O)[CH2:122][C@:117]1([CH3:128])[CH2:116][CH2:115][C@:114]%10([CH3:126])[C:108]9=[CH:107][C:106](=O)[c:105]8[c:104]([CH3:123])[c:103]7O[C@@:3]6(O)[C:2](=O)[CH:1]=[C:10]2[C:5](=[CH:6][CH:7]=[C:8]3[C@@:9]2([CH3:25])[CH2:11][CH2:12][C@:13]5([CH3:27])[C@:14]3([CH3:26])[CH2:15][CH2:16][C@@:17]4([CH3:28])[CH2:22][CH2:21][C@@:20]([CH3:30])([C:29](=O)O[CH3:29001])[CH2:19][C@:18]45[H])[C@@:4]6([CH3:23])O[c:102]7[cH:101][c:110]8[C@:109]9([CH3:125])[CH2:111][CH2:112][C@:113]%10%11[CH3:127]', '[H][C@@]1%11C[C@@H](C)C(=O)C[C@]1(C)CC[C@]%10(C)C9=CC(=O)c8c(C)c7O[C@@]6(O)C(=O)C=C2C(=CC=C3[C@@]2(C)CC[C@]5(C)[C@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)OC)C[C@]45[H])[C@@]6(C)Oc7cc8[C@]9(C)CC[C@]%10%11C', '[H][C@@:44]1%11[CH2:32][C@@H:42]([CH3:15])[C:215](=O)[CH2:53][C@:38]1([CH3:33])[CH2:36][CH2:28][C@:44]%10([CH3:21])[C:170]9=[CH:126][C:188](=O)[c:124]8[c:128]([CH3:13])[c:139]7O[C@@:91]6(O)[C:190](=O)[CH:115]=[C:173]2[C:132](=[CH:129][CH:117]=[C:165]3[C@@:44]2([CH3:39])[CH2:33][CH2:30][C@:39]5([CH3:18])[C@:44]3([CH3:22])[CH2:29][CH2:36][C@@:31]4([CH3:32])[CH2:35][CH2:30][C@@:40]([CH3:33])([C:179](=O)O[CH3:52])[CH2:31][C@:44]45[H])[C@@:77]6([CH3:24])O[c:144]7[cH:111][c:151]8[C@:40]9([CH3:39])[CH2:34][CH2:30][C@:40]%10%11[CH3:20]', '68 78 H 12.89 -16.68 H 22.58 -3.89 C:29001 27.45 0.17 C:123 11.66 -9.01 C:130 16.54 -20.19 C:30 22.60 0.16 C:25 18.90 -6.19 C:28 23.81 -1.98 C:128 11.68 -18.79 C:125 12.88 -12.48 C:26 21.34 -6.20 C:126 11.68 -14.58 C:23 17.69 -8.30 C:127 15.32 -16.68 C:27 21.34 -2.00 O 10.45 -11.13 O 14.06 -4.82 O 14.12 -21.59 O 25.01 1.56 O 14.06 -6.24 C:6 18.90 -7.62 C:7 20.14 -6.92 C:1 16.48 -4.81 C:107 11.67 -13.19 C:101 15.30 -11.10 C:21 25.05 -1.27 C:11 18.90 -3.39 C:22 25.05 -2.68 C:16 23.81 -4.81 C:116 11.68 -17.39 C:111 15.32 -13.88 C:15 22.58 -5.52 C:115 11.68 -15.98 C:12 20.14 -2.68 C:112 15.32 -15.28 C:122 12.89 -19.49 C:119 15.32 -18.09 C:19 22.58 -1.27 O 26.24 -0.53 O 16.48 -9.00 O 14.07 -7.63 C:106 11.67 -11.80 C:2 15.26 -5.52 C:121 14.11 -20.19 C:29 25.02 0.16 C:10 17.71 -5.52 C:5 17.71 -6.92 C:8 20.14 -5.52 C:108 12.88 -13.88 C:104 12.86 -9.71 C:102 15.29 -9.70 C:110 14.09 -11.79 C:103 14.08 -9.01 C:105 12.86 -11.11 C:120 15.32 -19.49 C:20 23.81 -0.55 C:9 18.90 -4.81 C:17 23.81 -3.39 C:117 12.89 -18.09 C:109 14.10 -13.18 C:14 21.34 -4.81 C:114 12.88 -15.28 C:118 14.11 -17.39 C:18 22.58 -2.68 C:4 16.48 -7.62 C:113 14.11 -15.98 C:13 21.34 -3.39 C:3 15.26 -6.92 63 1 -1 64 2 -1 3 39 1 4 50 1 55 5 -1 56 6 -1 57 7 -1 58 8 -1 59 9 -1 60 10 -1 61 11 -1 62 12 -1 65 13 -2 66 14 -2 67 15 -2 16 42 2 17 43 2 18 44 2 19 45 2 68 20 -2 21 22 1 21 47 2 22 48 2 23 43 1 23 46 2 24 42 1 24 49 2 25 51 1 25 52 2 26 28 1 26 56 1 27 34 1 27 57 1 28 58 1 29 32 1 29 58 1 30 33 1 30 59 1 31 35 1 31 60 1 32 61 1 33 62 1 34 67 1 35 66 1 36 44 1 36 59 1 37 55 1 37 63 1 38 56 1 38 64 1 39 45 1 40 51 1 65 40 -1 41 53 1 68 41 -1 42 54 1 43 68 1 44 55 1 56 45 -2 46 47 1 46 57 1 47 65 1 48 57 1 48 61 1 49 60 1 49 62 1 50 53 1 50 54 2 51 53 2 52 54 1 52 60 1 58 64 1 59 63 1 61 67 1 62 66 1 63 66 1 64 67 1 65 68 1', '68 78 H 12.89 -16.68 H 22.58 -3.89 C 27.45 0.17 C 11.66 -9.01 C 16.54 -20.19 C 22.60 0.16 C 18.90 -6.19 C 23.81 -1.98 C 11.68 -18.79 C 12.88 -12.48 C 21.34 -6.20 C 11.68 -14.58 C 17.69 -8.30 C 15.32 -16.68 C 21.34 -2.00 O 10.45 -11.13 O 14.06 -4.82 O 14.12 -21.59 O 25.01 1.56 O 14.06 -6.24 C 18.90 -7.62 C 20.14 -6.92 C 16.48 -4.81 C 11.67 -13.19 C 15.30 -11.10 C 25.05 -1.27 C 18.90 -3.39 C 25.05 -2.68 C 23.81 -4.81 C 11.68 -17.39 C 15.32 -13.88 C 22.58 -5.52 C 11.68 -15.98 C 20.14 -2.68 C 15.32 -15.28 C 12.89 -19.49 C 15.32 -18.09 C 22.58 -1.27 O 26.24 -0.53 O 16.48 -9.00 O 14.07 -7.63 C 11.67 -11.80 C 15.26 -5.52 C 14.11 -20.19 C 25.02 0.16 C 17.71 -5.52 C 17.71 -6.92 C 20.14 -5.52 C 12.88 -13.88 C 12.86 -9.71 C 15.29 -9.70 C 14.09 -11.79 C 14.08 -9.01 C 12.86 -11.11 C 15.32 -19.49 C 23.81 -0.55 C 18.90 -4.81 C 23.81 -3.39 C 12.89 -18.09 C 14.10 -13.18 C 21.34 -4.81 C 12.88 -15.28 C 14.11 -17.39 C 22.58 -2.68 C 16.48 -7.62 C 14.11 -15.98 C 21.34 -3.39 C 15.26 -6.92 63 1 -1 64 2 -1 3 39 1 4 50 1 55 5 -1 56 6 -1 57 7 -1 58 8 -1 59 9 -1 60 10 -1 61 11 -1 62 12 -1 65 13 -2 66 14 -2 67 15 -2 16 42 2 17 43 2 18 44 2 19 45 2 68 20 -2 21 22 1 21 47 2 22 48 2 23 43 1 23 46 2 24 42 1 24 49 2 25 51 1 25 52 2 26 28 1 26 56 1 27 34 1 27 57 1 28 58 1 29 32 1 29 58 1 30 33 1 30 59 1 31 35 1 31 60 1 32 61 1 33 62 1 34 67 1 35 66 1 36 44 1 36 59 1 37 55 1 37 63 1 38 56 1 38 64 1 39 45 1 40 51 1 65 40 -1 41 53 1 68 41 -1 42 54 1 43 68 1 44 55 1 56 45 -2 46 47 1 46 57 1 47 65 1 48 57 1 48 61 1 49 60 1 49 62 1 50 53 1 50 54 2 51 53 2 52 54 1 52 60 1 58 64 1 59 63 1 61 67 1 62 66 1 63 66 1 64 67 1 65 68 1', '68 78 H 12.89 -16.68 H 22.58 -3.89 C:52 27.45 0.17 C:13 11.66 -9.01 C:15 16.54 -20.19 C:33 22.60 0.16 C:39 18.90 -6.19 C:32 23.81 -1.98 C:33 11.68 -18.79 C:39 12.88 -12.48 C:22 21.34 -6.20 C:21 11.68 -14.58 C:24 17.69 -8.30 C:20 15.32 -16.68 C:18 21.34 -2.00 O 10.45 -11.13 O 14.06 -4.82 O 14.12 -21.59 O 25.01 1.56 O 14.06 -6.24 C:129 18.90 -7.62 C:117 20.14 -6.92 C:115 16.48 -4.81 C:126 11.67 -13.19 C:111 15.30 -11.10 C:30 25.05 -1.27 C:33 18.90 -3.39 C:35 25.05 -2.68 C:36 23.81 -4.81 C:36 11.68 -17.39 C:34 15.32 -13.88 C:29 22.58 -5.52 C:28 11.68 -15.98 C:30 20.14 -2.68 C:30 15.32 -15.28 C:53 12.89 -19.49 C:32 15.32 -18.09 C:31 22.58 -1.27 O 26.24 -0.53 O 16.48 -9.00 O 14.07 -7.63 C:188 11.67 -11.80 C:190 15.26 -5.52 C:215 14.11 -20.19 C:179 25.02 0.16 C:173 17.71 -5.52 C:132 17.71 -6.92 C:165 20.14 -5.52 C:170 12.88 -13.88 C:128 12.86 -9.71 C:144 15.29 -9.70 C:151 14.09 -11.79 C:139 14.08 -9.01 C:124 12.86 -11.11 C:42 15.32 -19.49 C:40 23.81 -0.55 C:44 18.90 -4.81 C:31 23.81 -3.39 C:38 12.89 -18.09 C:40 14.10 -13.18 C:44 21.34 -4.81 C:44 12.88 -15.28 C:44 14.11 -17.39 C:44 22.58 -2.68 C:77 16.48 -7.62 C:40 14.11 -15.98 C:39 21.34 -3.39 C:91 15.26 -6.92 63 1 -1 64 2 -1 3 39 1 4 50 1 55 5 -1 56 6 -1 57 7 -1 58 8 -1 59 9 -1 60 10 -1 61 11 -1 62 12 -1 65 13 -2 66 14 -2 67 15 -2 16 42 2 17 43 2 18 44 2 19 45 2 68 20 -2 21 22 1 21 47 2 22 48 2 23 43 1 23 46 2 24 42 1 24 49 2 25 51 1 25 52 2 26 28 1 26 56 1 27 34 1 27 57 1 28 58 1 29 32 1 29 58 1 30 33 1 30 59 1 31 35 1 31 60 1 32 61 1 33 62 1 34 67 1 35 66 1 36 44 1 36 59 1 37 55 1 37 63 1 38 56 1 38 64 1 39 45 1 40 51 1 65 40 -1 41 53 1 68 41 -1 42 54 1 43 68 1 44 55 1 56 45 -2 46 47 1 46 57 1 47 65 1 48 57 1 48 61 1 49 60 1 49 62 1 50 53 1 50 54 2 51 53 2 52 54 1 52 60 1 58 64 1 59 63 1 61 67 1 62 66 1 63 66 1 64 67 1 65 68 1', 'C58H74O8', 898.632, 'C', 'CPB_2004_739_4', 2061, '', '', '1', 1, NULL, NULL),
(2540, '7,8-Dihydroisoxuxuarine G a', '', 'Terpenoids', 'Triterpenoids', 'Celastranes', '[H][C@@:118]1%11[CH2:119][C@@H:120]([CH3:130])[C:121](=O)[CH2:122][C@:117]1([CH3:128])[CH2:116][CH2:115][C@:114]%10([CH3:126])[C:108]9=[CH:107][C:106](=O)[c:105]8[c:104]([CH3:123])[c:103]7O[C@:3]6(O)[C:2](=O)[CH:1]=[C:10]2[C:5](=[CH:6][CH2:7][CH:8]4[C@@:9]2([CH3:25])[CH2:11][CH2:12][C@@:13]5([CH3:27])[C@:18]3([H])[CH2:19][C@:20]([CH3:30])([C:29](=O)O[CH3:29001])[CH2:21][CH2:22][C@:17]3([CH3:28])[CH2:16][CH2:15][C@:14]45[CH3:26])[C@:4]6([CH3:23])O[c:102]7[cH:101][c:110]8[C@:109]9([CH3:125])[CH2:111][CH2:112][C@:113]%10%11[CH3:127]', '[H][C@@]1%11C[C@@H](C)C(=O)C[C@]1(C)CC[C@]%10(C)C9=CC(=O)c8c(C)c7O[C@]6(O)C(=O)C=C2C(=CCC4[C@@]2(C)CC[C@@]5(C)[C@]3([H])C[C@](C)(C(=O)OC)CC[C@]3(C)CC[C@]45C)[C@]6(C)Oc7cc8[C@]9(C)CC[C@]%10%11C', '[H][C@@:44]1%11[CH2:32][C@@H:42]([CH3:15])[C:214](=O)[CH2:53][C@:38]1([CH3:33])[CH2:36][CH2:28][C@:44]%10([CH3:21])[C:170]9=[CH:126][C:187](=O)[c:123]8[c:130]([CH3:13])[c:138]7O[C@:91]6(O)[C:192](=O)[CH:113]=[C:170]2[C:134](=[CH:134][CH2:24][CH:42]4[C@@:37]2([CH3:22])[CH2:31][CH2:29][C@@:39]5([CH3:17])[C@:45]3([H])[CH2:31][C@:41]([CH3:32])([C:179](=O)O[CH3:52])[CH2:30][CH2:36][C@:30]3([CH3:32])[CH2:36][CH2:28][C@:40]45[CH3:16])[C@:80]6([CH3:23])O[c:145]7[cH:110][c:152]8[C@:40]9([CH3:39])[CH2:34][CH2:30][C@:40]%10%11[CH3:20]', '68 78 H 12.89 -16.68 H 22.58 -3.89 C:29001 27.45 0.17 C:123 11.66 -9.01 C:130 16.54 -20.19 C:30 22.60 0.16 C:28 23.81 -1.98 C:128 11.68 -18.79 C:125 12.88 -12.48 C:25 18.90 -6.19 C:126 11.68 -14.58 C:23 17.69 -8.30 C:26 21.34 -6.20 C:127 15.32 -16.68 C:27 21.34 -2.00 O 10.45 -11.13 O 14.06 -4.82 O 14.12 -21.59 O 25.01 1.56 O 14.06 -6.24 C:6 18.90 -7.62 C:107 11.67 -13.19 C:1 16.48 -4.81 C:101 15.30 -11.10 C:7 20.14 -6.92 C:21 25.05 -1.27 C:22 25.05 -2.68 C:116 11.68 -17.39 C:16 23.81 -4.81 C:111 15.32 -13.88 C:11 18.90 -3.39 C:115 11.68 -15.98 C:15 22.58 -5.52 C:112 15.32 -15.28 C:12 20.14 -2.68 C:122 12.89 -19.49 C:119 15.32 -18.09 C:19 22.58 -1.27 O 26.24 -0.53 O 16.48 -9.00 O 14.07 -7.63 C:106 11.67 -11.80 C:2 15.26 -5.52 C:121 14.11 -20.19 C:29 25.02 0.16 C:5 17.71 -6.92 C:10 17.71 -5.52 C:108 12.88 -13.88 C:104 12.86 -9.71 C:102 15.29 -9.70 C:110 14.09 -11.79 C:103 14.08 -9.01 C:105 12.86 -11.11 C:120 15.32 -19.49 C:8 20.14 -5.52 C:20 23.81 -0.55 C:17 23.81 -3.39 C:117 12.89 -18.09 C:109 14.10 -13.18 C:9 18.90 -4.81 C:114 12.88 -15.28 C:118 14.11 -17.39 C:18 22.58 -2.68 C:4 16.48 -7.62 C:14 21.34 -4.81 C:113 14.11 -15.98 C:13 21.34 -3.39 C:3 15.26 -6.92 62 1 -1 63 2 -1 3 39 1 4 49 1 54 5 -1 56 6 -1 57 7 -1 58 8 -1 59 9 -1 60 10 -1 61 11 -1 64 12 -1 65 13 -1 66 14 -2 67 15 -2 16 42 2 17 43 2 18 44 2 19 45 2 68 20 -1 21 25 1 21 46 2 22 42 1 22 48 2 23 43 1 23 47 2 24 50 1 24 51 2 25 55 1 26 27 1 26 56 1 27 57 1 28 32 1 28 58 1 29 33 1 29 57 1 30 34 1 30 59 1 31 35 1 31 60 1 32 61 1 33 65 1 34 66 1 35 67 1 36 44 1 36 58 1 37 54 1 37 62 1 38 56 1 38 63 1 39 45 1 40 50 1 64 40 -2 41 52 1 68 41 -2 42 53 1 43 68 1 44 54 1 56 45 -2 46 47 1 46 64 1 47 60 1 48 59 1 48 61 1 49 52 1 49 53 2 50 52 2 51 53 1 51 59 1 55 60 1 55 65 1 57 63 1 58 62 1 61 66 1 62 66 1 63 67 1 64 68 1 65 67 1', '68 78 H 12.89 -16.68 H 22.58 -3.89 C 27.45 0.17 C 11.66 -9.01 C 16.54 -20.19 C 22.60 0.16 C 23.81 -1.98 C 11.68 -18.79 C 12.88 -12.48 C 18.90 -6.19 C 11.68 -14.58 C 17.69 -8.30 C 21.34 -6.20 C 15.32 -16.68 C 21.34 -2.00 O 10.45 -11.13 O 14.06 -4.82 O 14.12 -21.59 O 25.01 1.56 O 14.06 -6.24 C 18.90 -7.62 C 11.67 -13.19 C 16.48 -4.81 C 15.30 -11.10 C 20.14 -6.92 C 25.05 -1.27 C 25.05 -2.68 C 11.68 -17.39 C 23.81 -4.81 C 15.32 -13.88 C 18.90 -3.39 C 11.68 -15.98 C 22.58 -5.52 C 15.32 -15.28 C 20.14 -2.68 C 12.89 -19.49 C 15.32 -18.09 C 22.58 -1.27 O 26.24 -0.53 O 16.48 -9.00 O 14.07 -7.63 C 11.67 -11.80 C 15.26 -5.52 C 14.11 -20.19 C 25.02 0.16 C 17.71 -6.92 C 17.71 -5.52 C 12.88 -13.88 C 12.86 -9.71 C 15.29 -9.70 C 14.09 -11.79 C 14.08 -9.01 C 12.86 -11.11 C 15.32 -19.49 C 20.14 -5.52 C 23.81 -0.55 C 23.81 -3.39 C 12.89 -18.09 C 14.10 -13.18 C 18.90 -4.81 C 12.88 -15.28 C 14.11 -17.39 C 22.58 -2.68 C 16.48 -7.62 C 21.34 -4.81 C 14.11 -15.98 C 21.34 -3.39 C 15.26 -6.92 62 1 -1 63 2 -1 3 39 1 4 49 1 54 5 -1 56 6 -1 57 7 -1 58 8 -1 59 9 -1 60 10 -1 61 11 -1 64 12 -1 65 13 -1 66 14 -2 67 15 -2 16 42 2 17 43 2 18 44 2 19 45 2 68 20 -1 21 25 1 21 46 2 22 42 1 22 48 2 23 43 1 23 47 2 24 50 1 24 51 2 25 55 1 26 27 1 26 56 1 27 57 1 28 32 1 28 58 1 29 33 1 29 57 1 30 34 1 30 59 1 31 35 1 31 60 1 32 61 1 33 65 1 34 66 1 35 67 1 36 44 1 36 58 1 37 54 1 37 62 1 38 56 1 38 63 1 39 45 1 40 50 1 64 40 -2 41 52 1 68 41 -2 42 53 1 43 68 1 44 54 1 56 45 -2 46 47 1 46 64 1 47 60 1 48 59 1 48 61 1 49 52 1 49 53 2 50 52 2 51 53 1 51 59 1 55 60 1 55 65 1 57 63 1 58 62 1 61 66 1 62 66 1 63 67 1 64 68 1 65 67 1', '68 78 H 12.89 -16.68 H 22.58 -3.89 C:52 27.45 0.17 C:13 11.66 -9.01 C:15 16.54 -20.19 C:32 22.60 0.16 C:32 23.81 -1.98 C:33 11.68 -18.79 C:39 12.88 -12.48 C:22 18.90 -6.19 C:21 11.68 -14.58 C:23 17.69 -8.30 C:16 21.34 -6.20 C:20 15.32 -16.68 C:17 21.34 -2.00 O 10.45 -11.13 O 14.06 -4.82 O 14.12 -21.59 O 25.01 1.56 O 14.06 -6.24 C:134 18.90 -7.62 C:126 11.67 -13.19 C:113 16.48 -4.81 C:110 15.30 -11.10 C:24 20.14 -6.92 C:30 25.05 -1.27 C:36 25.05 -2.68 C:36 11.68 -17.39 C:36 23.81 -4.81 C:34 15.32 -13.88 C:31 18.90 -3.39 C:28 11.68 -15.98 C:28 22.58 -5.52 C:30 15.32 -15.28 C:29 20.14 -2.68 C:53 12.89 -19.49 C:32 15.32 -18.09 C:31 22.58 -1.27 O 26.24 -0.53 O 16.48 -9.00 O 14.07 -7.63 C:187 11.67 -11.80 C:192 15.26 -5.52 C:214 14.11 -20.19 C:179 25.02 0.16 C:134 17.71 -6.92 C:170 17.71 -5.52 C:170 12.88 -13.88 C:130 12.86 -9.71 C:145 15.29 -9.70 C:152 14.09 -11.79 C:138 14.08 -9.01 C:123 12.86 -11.11 C:42 15.32 -19.49 C:42 20.14 -5.52 C:41 23.81 -0.55 C:30 23.81 -3.39 C:38 12.89 -18.09 C:40 14.10 -13.18 C:37 18.90 -4.81 C:44 12.88 -15.28 C:44 14.11 -17.39 C:45 22.58 -2.68 C:80 16.48 -7.62 C:40 21.34 -4.81 C:40 14.11 -15.98 C:39 21.34 -3.39 C:91 15.26 -6.92 62 1 -1 63 2 -1 3 39 1 4 49 1 54 5 -1 56 6 -1 57 7 -1 58 8 -1 59 9 -1 60 10 -1 61 11 -1 64 12 -1 65 13 -1 66 14 -2 67 15 -2 16 42 2 17 43 2 18 44 2 19 45 2 68 20 -1 21 25 1 21 46 2 22 42 1 22 48 2 23 43 1 23 47 2 24 50 1 24 51 2 25 55 1 26 27 1 26 56 1 27 57 1 28 32 1 28 58 1 29 33 1 29 57 1 30 34 1 30 59 1 31 35 1 31 60 1 32 61 1 33 65 1 34 66 1 35 67 1 36 44 1 36 58 1 37 54 1 37 62 1 38 56 1 38 63 1 39 45 1 40 50 1 64 40 -2 41 52 1 68 41 -2 42 53 1 43 68 1 44 54 1 56 45 -2 46 47 1 46 64 1 47 60 1 48 59 1 48 61 1 49 52 1 49 53 2 50 52 2 51 53 1 51 59 1 55 60 1 55 65 1 57 63 1 58 62 1 61 66 1 62 66 1 63 67 1 64 68 1 65 67 1', 'C58H76O8', 900.632, 'C', 'CPB_2004_739_5', 2061, '', '', '1', 1, NULL, NULL),
(2541, 'Isoxuxuarine E b', '', 'Terpenoids', 'Triterpenoids', 'Celastranes', '[H][C@@:18]1%10[CH2:19][C@:20]([CH3:30])([C:29](=O)O[CH3:29001])[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]%11([CH3:26])[C:8]9=[CH:7][CH:6]=[C:5]7[C:10](=[CH:1][C:2](=O)[C@:3]8(O)O[c:103]6[c:104]([CH3:123])[c:105]5[C:106](=O)[CH:107]=[C:108]3[C@@:109]([CH3:125])([CH2:111][CH2:112][C@@:113]4([CH3:127])[C@:118]2([H])[CH2:119][C@:120]([CH3:130])([C:129](=O)O[CH3:129001])[CH2:121][CH2:122][C@:117]2([CH3:128])[CH2:116][CH2:115][C@:114]34[CH3:126])[c:110]5[cH:101][c:102]6O[C@:4]78[CH3:23])[C@:9]9([CH3:25])[CH2:11][CH2:12][C@@:13]%10%11[CH3:27]', '[H][C@@]1%10C[C@](C)(C(=O)OC)CC[C@]1(C)CC[C@]%11(C)C9=CC=C7C(=CC(=O)[C@]8(O)Oc6c(C)c5C(=O)C=C3[C@@](C)(CC[C@@]4(C)[C@]2([H])C[C@](C)(C(=O)OC)CC[C@]2(C)CC[C@]34C)c5cc6O[C@]78C)[C@]9(C)CC[C@@]%10%11C', '[H][C@@:44]1%10[CH2:31][C@:41]([CH3:33])([C:179](=O)O[CH3:52])[CH2:30][CH2:35][C@:31]1([CH3:32])[CH2:36][CH2:29][C@:44]%11([CH3:22])[C:165]9=[CH:117][CH:129]=[C:132]7[C:173](=[CH:115][C:190](=O)[C@:91]8(O)O[c:139]6[c:128]([CH3:13])[c:124]5[C:188](=O)[CH:126]=[C:172]3[C@@:40]([CH3:38])([CH2:34][CH2:30][C@@:39]4([CH3:18])[C@:44]2([H])[CH2:31][C@:40]([CH3:33])([C:179](=O)O[CH3:52])[CH2:30][CH2:35][C@:31]2([CH3:32])[CH2:36][CH2:29][C@:45]34[CH3:21])[c:151]5[cH:111][c:144]6O[C@:77]78[CH3:24])[C@:44]9([CH3:39])[CH2:33][CH2:30][C@@:39]%10%11[CH3:18]', '71 81 H 22.58 -3.17 H 12.89 -15.97 C:29001 27.45 0.89 C:123 11.66 -8.29 C:30 22.60 0.88 C:130 16.53 -18.08 C:28 23.81 -1.26 C:128 11.68 -18.08 C:25 18.90 -5.47 C:125 12.88 -11.76 C:26 21.34 -5.48 C:126 11.68 -13.87 C:23 17.69 -7.58 C:27 21.34 -1.28 C:127 15.32 -15.97 O 10.45 -10.41 O 14.06 -4.10 O 25.01 2.28 O 16.53 -20.88 O 14.06 -5.52 C:6 18.90 -6.90 C:7 20.14 -6.20 C:107 11.67 -12.47 C:1 16.48 -4.09 C:101 15.30 -10.38 C:21 25.05 -0.55 C:121 14.11 -19.48 C:22 25.05 -1.96 C:122 12.89 -18.78 C:16 23.81 -4.09 C:116 11.68 -16.68 C:11 18.90 -2.67 C:111 15.32 -13.17 C:15 22.58 -4.80 C:115 11.68 -15.27 C:12 20.14 -1.96 C:112 15.32 -14.57 C:19 22.58 -0.55 C:119 15.32 -17.38 O 26.24 0.19 O 14.11 -20.88 O 16.48 -8.28 O 14.07 -6.91 C:106 11.67 -11.08 C:2 15.26 -4.80 C:29 25.02 0.88 C:129 15.32 -20.18 C:10 17.71 -4.80 C:5 17.71 -6.20 C:8 20.14 -4.80 C:108 12.88 -13.17 C:104 12.86 -8.99 C:102 15.29 -8.98 C:110 14.09 -11.07 C:103 14.08 -8.29 C:105 12.86 -10.39 C:20 23.81 0.17 C:120 15.32 -18.78 C:17 23.81 -2.67 C:117 12.89 -17.38 C:9 18.90 -4.09 C:18 22.58 -1.96 C:118 14.11 -16.68 C:109 14.10 -12.46 C:14 21.34 -4.09 C:114 12.88 -14.57 C:4 16.48 -6.90 C:13 21.34 -2.67 C:113 14.11 -15.27 C:3 15.26 -6.20 C:129001 14.12 -22.28 62 1 -1 63 2 -1 3 40 1 52 4 -1 57 5 -1 58 6 -1 59 7 -1 60 8 -1 61 9 -1 64 10 -1 65 11 -1 66 12 -1 67 13 -2 68 14 -2 69 15 -2 16 44 2 17 45 2 18 46 2 19 47 2 70 20 -2 21 22 1 21 49 2 22 50 2 23 44 1 23 51 2 24 45 1 24 48 2 25 53 1 25 54 2 26 28 1 26 57 1 27 29 1 27 58 1 28 59 1 29 60 1 30 34 1 30 59 1 31 35 1 31 60 1 32 36 1 32 61 1 33 37 1 33 64 1 34 65 1 35 66 1 36 68 1 37 69 1 38 57 1 38 62 1 39 58 1 39 63 1 40 46 1 41 47 1 42 53 1 67 42 -1 43 55 1 70 43 -1 44 56 1 45 70 1 57 46 -2 58 47 -2 48 49 1 48 61 1 49 67 1 50 61 1 50 65 1 51 64 1 51 66 1 52 55 1 52 56 2 53 55 2 54 56 1 54 64 1 59 62 1 60 63 1 62 68 1 63 69 1 65 68 1 66 69 1 67 70 1 41 71 1', '71 81 H 22.58 -3.17 H 12.89 -15.97 C 27.45 0.89 C 11.66 -8.29 C 22.60 0.88 C 16.53 -18.08 C 23.81 -1.26 C 11.68 -18.08 C 18.90 -5.47 C 12.88 -11.76 C 21.34 -5.48 C 11.68 -13.87 C 17.69 -7.58 C 21.34 -1.28 C 15.32 -15.97 O 10.45 -10.41 O 14.06 -4.10 O 25.01 2.28 O 16.53 -20.88 O 14.06 -5.52 C 18.90 -6.90 C 20.14 -6.20 C 11.67 -12.47 C 16.48 -4.09 C 15.30 -10.38 C 25.05 -0.55 C 14.11 -19.48 C 25.05 -1.96 C 12.89 -18.78 C 23.81 -4.09 C 11.68 -16.68 C 18.90 -2.67 C 15.32 -13.17 C 22.58 -4.80 C 11.68 -15.27 C 20.14 -1.96 C 15.32 -14.57 C 22.58 -0.55 C 15.32 -17.38 O 26.24 0.19 O 14.11 -20.88 O 16.48 -8.28 O 14.07 -6.91 C 11.67 -11.08 C 15.26 -4.80 C 25.02 0.88 C 15.32 -20.18 C 17.71 -4.80 C 17.71 -6.20 C 20.14 -4.80 C 12.88 -13.17 C 12.86 -8.99 C 15.29 -8.98 C 14.09 -11.07 C 14.08 -8.29 C 12.86 -10.39 C 23.81 0.17 C 15.32 -18.78 C 23.81 -2.67 C 12.89 -17.38 C 18.90 -4.09 C 22.58 -1.96 C 14.11 -16.68 C 14.10 -12.46 C 21.34 -4.09 C 12.88 -14.57 C 16.48 -6.90 C 21.34 -2.67 C 14.11 -15.27 C 15.26 -6.20 C 14.12 -22.28 62 1 -1 63 2 -1 3 40 1 52 4 -1 57 5 -1 58 6 -1 59 7 -1 60 8 -1 61 9 -1 64 10 -1 65 11 -1 66 12 -1 67 13 -2 68 14 -2 69 15 -2 16 44 2 17 45 2 18 46 2 19 47 2 70 20 -2 21 22 1 21 49 2 22 50 2 23 44 1 23 51 2 24 45 1 24 48 2 25 53 1 25 54 2 26 28 1 26 57 1 27 29 1 27 58 1 28 59 1 29 60 1 30 34 1 30 59 1 31 35 1 31 60 1 32 36 1 32 61 1 33 37 1 33 64 1 34 65 1 35 66 1 36 68 1 37 69 1 38 57 1 38 62 1 39 58 1 39 63 1 40 46 1 41 47 1 42 53 1 67 42 -1 43 55 1 70 43 -1 44 56 1 45 70 1 57 46 -2 58 47 -2 48 49 1 48 61 1 49 67 1 50 61 1 50 65 1 51 64 1 51 66 1 52 55 1 52 56 2 53 55 2 54 56 1 54 64 1 59 62 1 60 63 1 62 68 1 63 69 1 65 68 1 66 69 1 67 70 1 41 71 1', '71 81 H 22.58 -3.17 H 12.89 -15.97 C:52 27.45 0.89 C:13 11.66 -8.29 C:33 22.60 0.88 C:33 16.53 -18.08 C:32 23.81 -1.26 C:32 11.68 -18.08 C:39 18.90 -5.47 C:38 12.88 -11.76 C:22 21.34 -5.48 C:21 11.68 -13.87 C:24 17.69 -7.58 C:18 21.34 -1.28 C:18 15.32 -15.97 O 10.45 -10.41 O 14.06 -4.10 O 25.01 2.28 O 16.53 -20.88 O 14.06 -5.52 C:129 18.90 -6.90 C:117 20.14 -6.20 C:126 11.67 -12.47 C:115 16.48 -4.09 C:111 15.30 -10.38 C:30 25.05 -0.55 C:30 14.11 -19.48 C:35 25.05 -1.96 C:35 12.89 -18.78 C:36 23.81 -4.09 C:36 11.68 -16.68 C:33 18.90 -2.67 C:34 15.32 -13.17 C:29 22.58 -4.80 C:29 11.68 -15.27 C:30 20.14 -1.96 C:30 15.32 -14.57 C:31 22.58 -0.55 C:31 15.32 -17.38 O 26.24 0.19 O 14.11 -20.88 O 16.48 -8.28 O 14.07 -6.91 C:188 11.67 -11.08 C:190 15.26 -4.80 C:179 25.02 0.88 C:179 15.32 -20.18 C:173 17.71 -4.80 C:132 17.71 -6.20 C:165 20.14 -4.80 C:172 12.88 -13.17 C:128 12.86 -8.99 C:144 15.29 -8.98 C:151 14.09 -11.07 C:139 14.08 -8.29 C:124 12.86 -10.39 C:41 23.81 0.17 C:40 15.32 -18.78 C:31 23.81 -2.67 C:31 12.89 -17.38 C:44 18.90 -4.09 C:44 22.58 -1.96 C:44 14.11 -16.68 C:40 14.10 -12.46 C:44 21.34 -4.09 C:45 12.88 -14.57 C:77 16.48 -6.90 C:39 21.34 -2.67 C:39 14.11 -15.27 C:91 15.26 -6.20 C:52 14.12 -22.28 62 1 -1 63 2 -1 3 40 1 52 4 -1 57 5 -1 58 6 -1 59 7 -1 60 8 -1 61 9 -1 64 10 -1 65 11 -1 66 12 -1 67 13 -2 68 14 -2 69 15 -2 16 44 2 17 45 2 18 46 2 19 47 2 70 20 -2 21 22 1 21 49 2 22 50 2 23 44 1 23 51 2 24 45 1 24 48 2 25 53 1 25 54 2 26 28 1 26 57 1 27 29 1 27 58 1 28 59 1 29 60 1 30 34 1 30 59 1 31 35 1 31 60 1 32 36 1 32 61 1 33 37 1 33 64 1 34 65 1 35 66 1 36 68 1 37 69 1 38 57 1 38 62 1 39 58 1 39 63 1 40 46 1 41 47 1 42 53 1 67 42 -1 43 55 1 70 43 -1 44 56 1 45 70 1 57 46 -2 58 47 -2 48 49 1 48 61 1 49 67 1 50 61 1 50 65 1 51 64 1 51 66 1 52 55 1 52 56 2 53 55 2 54 56 1 54 64 1 59 62 1 60 63 1 62 68 1 63 69 1 65 68 1 66 69 1 67 70 1 41 71 1', 'C60H78O9', 942.652, 'C', 'CPB_2004_739_6', 2061, '', '', '1', 1, NULL, NULL),
(2542, '7 a-Hydroxyisoxuxuarine E a', '', 'Terpenoids', 'Triterpenoids', 'Celastranes', '[H][C@@:118]1%11[CH2:119][C@:120]([CH3:130])([C:129](=O)O[CH3:129001])[CH2:121][CH2:122][C@:117]1([CH3:128])[CH2:116][CH2:115][C@:114]%10([CH3:126])[C:108]9=[CH:107][C:106](=O)[c:105]8[c:104]([CH3:123])[c:103]7O[C@:3]6(O)[C:2](=O)[CH:1]=[C:10]2[C:5](=[CH:6][C@@H:7](O)[C@@:8]5([H])[C@@:9]2([CH3:25])[CH2:11][CH2:12][C@@:13]4([CH3:27])[C@:18]3([H])[CH2:19][C@:20]([CH3:30])([C:29](=O)O[CH3:29001])[CH2:21][CH2:22][C@:17]3([CH3:28])[CH2:16][CH2:15][C@@:14]45[CH3:26])[C@:4]6([CH3:23])O[c:102]7[cH:101][c:110]8[C@:109]9([CH3:125])[CH2:111][CH2:112][C@:113]%10%11[CH3:127]', '[H][C@@]1%11C[C@](C)(C(=O)OC)CC[C@]1(C)CC[C@]%10(C)C9=CC(=O)c8c(C)c7O[C@]6(O)C(=O)C=C2C(=C[C@@H](O)[C@@]5([H])[C@@]2(C)CC[C@@]4(C)[C@]3([H])C[C@](C)(C(=O)OC)CC[C@]3(C)CC[C@@]45C)[C@]6(C)Oc7cc8[C@]9(C)CC[C@]%10%11C', '[H][C@@:44]1%11[CH2:31][C@:41]([CH3:33])([C:179](=O)O[CH3:52])[CH2:30][CH2:35][C@:31]1([CH3:32])[CH2:36][CH2:29][C@:45]%10([CH3:21])[C:171]9=[CH:126][C:187](=O)[c:124]8[c:129]([CH3:13])[c:138]7O[C@:91]6(O)[C:191](=O)[CH:114]=[C:169]2[C:135](=[CH:136][C@@H:69](O)[C@@:52]5([H])[C@@:41]2([CH3:24])[CH2:31][CH2:29][C@@:39]4([CH3:17])[C@:45]3([H])[CH2:31][C@:41]([CH3:32])([C:179](=O)O[CH3:52])[CH2:30][CH2:36][C@:30]3([CH3:32])[CH2:36][CH2:31][C@@:42]45[CH3:17])[C@:79]6([CH3:22])O[c:144]7[cH:111][c:152]8[C@:40]9([CH3:38])[CH2:34][CH2:30][C@:39]%10%11[CH3:18]', '73 83 H 12.89 -16.01 H 22.58 -3.22 H 20.14 -3.45 C:29001 27.45 0.84 C:123 11.66 -8.34 C:130 16.53 -18.12 C:30 22.60 0.83 C:128 11.68 -18.12 C:28 23.81 -1.31 C:125 12.88 -11.81 C:25 18.90 -5.52 C:126 11.68 -13.91 C:23 17.69 -7.63 C:127 15.32 -16.01 C:27 21.34 -1.33 C:26 21.34 -5.53 O 10.45 -10.46 O 14.06 -4.15 O 16.53 -20.92 O 25.01 2.23 O 21.36 -6.94 O 14.06 -5.57 C:107 11.67 -12.52 C:1 16.48 -4.14 C:6 18.90 -6.95 C:101 15.30 -10.43 C:121 14.11 -19.52 C:21 25.05 -0.60 C:122 12.89 -18.82 C:22 25.05 -2.01 C:116 11.68 -16.72 C:16 23.81 -4.14 C:111 15.32 -13.21 C:115 11.68 -15.31 C:11 18.90 -2.72 C:15 22.58 -4.85 C:112 15.32 -14.61 C:12 20.14 -2.01 C:119 15.32 -17.42 C:19 22.58 -0.60 O 14.11 -20.92 O 26.24 0.14 O 16.48 -8.33 O 14.07 -6.96 C:106 11.67 -11.13 C:2 15.26 -4.85 C:129 15.32 -20.22 C:29 25.02 0.83 C:10 17.71 -4.85 C:5 17.71 -6.25 C:108 12.88 -13.21 C:104 12.86 -9.04 C:102 15.29 -9.03 C:110 14.09 -11.12 C:103 14.08 -8.34 C:105 12.86 -10.44 C:7 20.14 -6.25 C:120 15.32 -18.82 C:20 23.81 0.12 C:117 12.89 -17.42 C:17 23.81 -2.72 C:109 14.10 -12.51 C:9 18.90 -4.14 C:114 12.88 -14.61 C:118 14.11 -16.72 C:18 22.58 -2.01 C:4 16.48 -6.95 C:113 14.11 -15.31 C:13 21.34 -2.72 C:14 21.34 -4.14 C:8 20.14 -4.85 C:3 15.26 -6.25 C:129001 14.12 -22.32 65 1 -1 66 2 -1 71 3 -2 4 42 1 52 5 1 58 6 -1 59 7 -1 60 8 -1 61 9 -1 62 10 -1 63 11 -1 64 12 -1 67 13 -1 68 14 -2 69 15 -2 70 16 -1 17 45 2 18 46 2 19 47 2 20 48 2 57 21 -2 72 22 -1 23 45 1 23 51 2 24 46 1 24 49 2 25 50 2 25 57 1 26 53 1 26 54 2 27 29 1 27 58 1 28 30 1 28 59 1 29 60 1 30 61 1 31 34 1 31 60 1 32 36 1 32 61 1 33 37 1 33 62 1 34 64 1 35 38 1 35 63 1 36 70 1 37 68 1 38 69 1 39 58 1 39 65 1 40 59 1 40 66 1 41 47 1 42 48 1 43 53 1 67 43 -2 44 55 1 72 44 -2 45 56 1 46 72 1 58 47 -2 59 48 -2 49 50 1 49 63 1 50 67 1 51 62 1 51 64 1 52 55 1 52 56 2 53 55 2 54 56 1 54 62 1 57 71 1 60 65 1 61 66 1 63 71 1 64 68 1 65 68 1 66 69 1 67 72 1 69 70 1 70 71 1 41 73 1', '73 83 H 12.89 -16.01 H 22.58 -3.22 H 20.14 -3.45 C 27.45 0.84 C 11.66 -8.34 C 16.53 -18.12 C 22.60 0.83 C 11.68 -18.12 C 23.81 -1.31 C 12.88 -11.81 C 18.90 -5.52 C 11.68 -13.91 C 17.69 -7.63 C 15.32 -16.01 C 21.34 -1.33 C 21.34 -5.53 O 10.45 -10.46 O 14.06 -4.15 O 16.53 -20.92 O 25.01 2.23 O 21.36 -6.94 O 14.06 -5.57 C 11.67 -12.52 C 16.48 -4.14 C 18.90 -6.95 C 15.30 -10.43 C 14.11 -19.52 C 25.05 -0.60 C 12.89 -18.82 C 25.05 -2.01 C 11.68 -16.72 C 23.81 -4.14 C 15.32 -13.21 C 11.68 -15.31 C 18.90 -2.72 C 22.58 -4.85 C 15.32 -14.61 C 20.14 -2.01 C 15.32 -17.42 C 22.58 -0.60 O 14.11 -20.92 O 26.24 0.14 O 16.48 -8.33 O 14.07 -6.96 C 11.67 -11.13 C 15.26 -4.85 C 15.32 -20.22 C 25.02 0.83 C 17.71 -4.85 C 17.71 -6.25 C 12.88 -13.21 C 12.86 -9.04 C 15.29 -9.03 C 14.09 -11.12 C 14.08 -8.34 C 12.86 -10.44 C 20.14 -6.25 C 15.32 -18.82 C 23.81 0.12 C 12.89 -17.42 C 23.81 -2.72 C 14.10 -12.51 C 18.90 -4.14 C 12.88 -14.61 C 14.11 -16.72 C 22.58 -2.01 C 16.48 -6.95 C 14.11 -15.31 C 21.34 -2.72 C 21.34 -4.14 C 20.14 -4.85 C 15.26 -6.25 C 14.12 -22.32 65 1 -1 66 2 -1 71 3 -2 4 42 1 52 5 1 58 6 -1 59 7 -1 60 8 -1 61 9 -1 62 10 -1 63 11 -1 64 12 -1 67 13 -1 68 14 -2 69 15 -2 70 16 -1 17 45 2 18 46 2 19 47 2 20 48 2 57 21 -2 72 22 -1 23 45 1 23 51 2 24 46 1 24 49 2 25 50 2 25 57 1 26 53 1 26 54 2 27 29 1 27 58 1 28 30 1 28 59 1 29 60 1 30 61 1 31 34 1 31 60 1 32 36 1 32 61 1 33 37 1 33 62 1 34 64 1 35 38 1 35 63 1 36 70 1 37 68 1 38 69 1 39 58 1 39 65 1 40 59 1 40 66 1 41 47 1 42 48 1 43 53 1 67 43 -2 44 55 1 72 44 -2 45 56 1 46 72 1 58 47 -2 59 48 -2 49 50 1 49 63 1 50 67 1 51 62 1 51 64 1 52 55 1 52 56 2 53 55 2 54 56 1 54 62 1 57 71 1 60 65 1 61 66 1 63 71 1 64 68 1 65 68 1 66 69 1 67 72 1 69 70 1 70 71 1 41 73 1', '73 83 H 12.89 -16.01 H 22.58 -3.22 H 20.14 -3.45 C:52 27.45 0.84 C:13 11.66 -8.34 C:33 16.53 -18.12 C:32 22.60 0.83 C:32 11.68 -18.12 C:32 23.81 -1.31 C:38 12.88 -11.81 C:24 18.90 -5.52 C:21 11.68 -13.91 C:22 17.69 -7.63 C:18 15.32 -16.01 C:17 21.34 -1.33 C:17 21.34 -5.53 O 10.45 -10.46 O 14.06 -4.15 O 16.53 -20.92 O 25.01 2.23 O 21.36 -6.94 O 14.06 -5.57 C:126 11.67 -12.52 C:114 16.48 -4.14 C:136 18.90 -6.95 C:111 15.30 -10.43 C:30 14.11 -19.52 C:30 25.05 -0.60 C:35 12.89 -18.82 C:36 25.05 -2.01 C:36 11.68 -16.72 C:36 23.81 -4.14 C:34 15.32 -13.21 C:29 11.68 -15.31 C:31 18.90 -2.72 C:31 22.58 -4.85 C:30 15.32 -14.61 C:29 20.14 -2.01 C:31 15.32 -17.42 C:31 22.58 -0.60 O 14.11 -20.92 O 26.24 0.14 O 16.48 -8.33 O 14.07 -6.96 C:187 11.67 -11.13 C:191 15.26 -4.85 C:179 15.32 -20.22 C:179 25.02 0.83 C:169 17.71 -4.85 C:135 17.71 -6.25 C:171 12.88 -13.21 C:129 12.86 -9.04 C:144 15.29 -9.03 C:152 14.09 -11.12 C:138 14.08 -8.34 C:124 12.86 -10.44 C:69 20.14 -6.25 C:41 15.32 -18.82 C:41 23.81 0.12 C:31 12.89 -17.42 C:30 23.81 -2.72 C:40 14.10 -12.51 C:41 18.90 -4.14 C:45 12.88 -14.61 C:44 14.11 -16.72 C:45 22.58 -2.01 C:79 16.48 -6.95 C:39 14.11 -15.31 C:39 21.34 -2.72 C:42 21.34 -4.14 C:52 20.14 -4.85 C:91 15.26 -6.25 C:52 14.12 -22.32 65 1 -1 66 2 -1 71 3 -2 4 42 1 52 5 1 58 6 -1 59 7 -1 60 8 -1 61 9 -1 62 10 -1 63 11 -1 64 12 -1 67 13 -1 68 14 -2 69 15 -2 70 16 -1 17 45 2 18 46 2 19 47 2 20 48 2 57 21 -2 72 22 -1 23 45 1 23 51 2 24 46 1 24 49 2 25 50 2 25 57 1 26 53 1 26 54 2 27 29 1 27 58 1 28 30 1 28 59 1 29 60 1 30 61 1 31 34 1 31 60 1 32 36 1 32 61 1 33 37 1 33 62 1 34 64 1 35 38 1 35 63 1 36 70 1 37 68 1 38 69 1 39 58 1 39 65 1 40 59 1 40 66 1 41 47 1 42 48 1 43 53 1 67 43 -2 44 55 1 72 44 -2 45 56 1 46 72 1 58 47 -2 59 48 -2 49 50 1 49 63 1 50 67 1 51 62 1 51 64 1 52 55 1 52 56 2 53 55 2 54 56 1 54 62 1 57 71 1 60 65 1 61 66 1 63 71 1 64 68 1 65 68 1 66 69 1 67 72 1 69 70 1 70 71 1 41 73 1', 'C60H80O10', 960.66, 'C', 'CPB_2004_739_7', 2061, '', '', '1', 1, NULL, NULL),
(2543, '7 ,8 -Dihydroxuxuarine A a', '', 'Terpenoids', 'Triterpenoids', 'Celastranes', '[H][C@:108]8%10[CH2:107][C:106](=O)[c:105]7[c:104]([CH3:123])[c:103]6O[C@@:4]5([CH3:23])[C:5]4=[CH:6][CH:7]=[C:8]1[C@@:9]([CH3:25])([CH2:11][CH2:12][C@:13]3([CH3:27])[C@:14]1([CH3:26])[CH2:15][CH2:16][C@@:17]2([CH3:28])[CH2:22][C:21](=O)[C@H:20]([CH3:30])[CH2:19][C@:18]23[H])[C:10]4=[CH:1][C:2](=O)[C@@:3]5(O)O[c:102]6[cH:101][c:110]7[C@:109]8([CH3:125])[CH2:111][CH2:112][C@@:113]%11([CH3:127])[C@:118]9([H])[CH2:119][C@@H:120]([CH3:130])[C:121](=O)[CH2:122][C@:117]9([CH3:128])[CH2:116][CH2:115][C@:114]%10%11[CH3:126]', '[H][C@]8%10CC(=O)c7c(C)c6O[C@@]5(C)C4=CC=C1[C@@](C)(CC[C@]3(C)[C@]1(C)CC[C@@]2(C)CC(=O)[C@H](C)C[C@]23[H])C4=CC(=O)[C@@]5(O)Oc6cc7[C@]8(C)CC[C@@]%11(C)[C@]9([H])C[C@@H](C)C(=O)C[C@]9(C)CC[C@]%10%11C', '[H][C@:42]8%10[CH2:38][C:201](=O)[c:126]7[c:129]([CH3:13])[c:138]6O[C@@:79]5([CH3:22])[C:130]4=[CH:127][CH:116]=[C:160]1[C@@:42]([CH3:36])([CH2:33][CH2:30][C@:40]3([CH3:20])[C@:44]1([CH3:22])[CH2:28][CH2:35][C@@:38]2([CH3:33])[CH2:53][C:214](=O)[C@H:42]([CH3:15])[CH2:32][C@:43]23[H])[C:174]4=[CH:116][C:190](=O)[C@@:92]5(O)O[c:145]6[cH:110][c:152]7[C@:37]8([CH3:26])[CH2:33][CH2:30][C@@:39]%11([CH3:18])[C@:44]9([H])[CH2:32][C@@H:42]([CH3:15])[C:214](=O)[CH2:54][C@:38]9([CH3:33])[CH2:35][CH2:28][C@:40]%10%11[CH3:15]', '66 76 H 14.05 -14.59 H 12.85 -16.69 H 26.19 -5.96 C:130 7.98 -15.32 C:30 27.41 -1.21 C:123 20.11 -13.85 C:25 22.52 -8.26 C:128 11.65 -18.80 C:26 24.95 -8.27 C:28 27.42 -4.05 C:125 16.48 -14.57 C:23 21.29 -10.37 C:27 24.95 -4.07 C:126 15.28 -16.68 C:127 11.63 -14.60 O 7.99 -18.11 O 18.91 -15.96 O 17.66 -6.89 O 29.87 -2.67 O 17.66 -8.31 C:6 22.52 -9.69 C:7 23.75 -8.99 C:1 20.08 -6.88 C:101 16.47 -11.78 C:11 22.52 -5.46 C:116 12.86 -18.09 C:15 26.19 -7.59 C:16 27.42 -6.88 C:111 14.05 -13.19 C:12 23.75 -4.75 C:115 14.07 -17.39 C:112 12.84 -13.89 C:122 10.44 -18.11 C:107 16.49 -15.97 C:119 10.42 -15.31 C:19 26.19 -3.34 O 17.67 -9.70 O 20.08 -11.07 C:121 9.21 -17.41 C:106 17.70 -15.27 C:2 18.86 -7.59 C:21 28.67 -3.34 C:102 17.68 -11.08 C:10 21.31 -7.59 C:5 21.31 -8.99 C:8 23.75 -7.59 C:120 9.20 -16.01 C:20 27.42 -2.62 C:104 18.90 -13.16 C:22 28.67 -4.75 C:110 16.47 -13.17 C:103 18.89 -11.77 C:105 17.69 -13.87 C:9 22.52 -6.88 C:117 11.65 -17.40 C:14 24.95 -6.88 C:108 15.27 -15.28 C:118 11.64 -16.00 C:18 26.19 -4.75 C:17 27.42 -5.46 C:109 15.26 -13.88 C:4 20.08 -9.69 C:13 24.95 -5.46 C:114 14.06 -15.99 C:113 12.85 -15.29 C:3 18.86 -8.99 57 1 -1 58 2 -2 59 3 -1 47 4 -2 48 5 -1 49 6 1 54 7 -1 55 8 -2 56 9 -1 60 10 -1 61 11 -2 62 12 -1 63 13 -2 64 14 -2 65 15 -1 16 39 2 17 40 2 18 41 2 19 42 2 66 20 -1 21 22 1 21 45 2 22 46 2 23 41 1 23 44 2 24 43 1 24 51 2 25 30 1 25 54 1 26 31 1 26 55 1 27 28 1 27 56 1 28 60 1 29 32 1 29 61 1 30 63 1 31 64 1 32 65 1 33 39 1 33 55 1 34 40 1 34 57 1 35 47 1 35 58 1 36 48 1 36 59 1 37 43 1 66 37 -2 38 52 1 62 38 -2 39 47 1 40 53 1 41 66 1 42 48 1 42 50 1 43 52 2 44 45 1 44 54 1 45 62 1 46 54 1 46 56 1 49 52 1 49 53 2 50 60 1 51 53 1 51 61 1 55 58 1 56 63 1 57 61 1 57 64 1 58 65 1 59 60 1 59 63 1 62 66 1 64 65 1', '66 76 H 14.05 -14.59 H 12.85 -16.69 H 26.19 -5.96 C 7.98 -15.32 C 27.41 -1.21 C 20.11 -13.85 C 22.52 -8.26 C 11.65 -18.80 C 24.95 -8.27 C 27.42 -4.05 C 16.48 -14.57 C 21.29 -10.37 C 24.95 -4.07 C 15.28 -16.68 C 11.63 -14.60 O 7.99 -18.11 O 18.91 -15.96 O 17.66 -6.89 O 29.87 -2.67 O 17.66 -8.31 C 22.52 -9.69 C 23.75 -8.99 C 20.08 -6.88 C 16.47 -11.78 C 22.52 -5.46 C 12.86 -18.09 C 26.19 -7.59 C 27.42 -6.88 C 14.05 -13.19 C 23.75 -4.75 C 14.07 -17.39 C 12.84 -13.89 C 10.44 -18.11 C 16.49 -15.97 C 10.42 -15.31 C 26.19 -3.34 O 17.67 -9.70 O 20.08 -11.07 C 9.21 -17.41 C 17.70 -15.27 C 18.86 -7.59 C 28.67 -3.34 C 17.68 -11.08 C 21.31 -7.59 C 21.31 -8.99 C 23.75 -7.59 C 9.20 -16.01 C 27.42 -2.62 C 18.90 -13.16 C 28.67 -4.75 C 16.47 -13.17 C 18.89 -11.77 C 17.69 -13.87 C 22.52 -6.88 C 11.65 -17.40 C 24.95 -6.88 C 15.27 -15.28 C 11.64 -16.00 C 26.19 -4.75 C 27.42 -5.46 C 15.26 -13.88 C 20.08 -9.69 C 24.95 -5.46 C 14.06 -15.99 C 12.85 -15.29 C 18.86 -8.99 57 1 -1 58 2 -2 59 3 -1 47 4 -2 48 5 -1 49 6 1 54 7 -1 55 8 -2 56 9 -1 60 10 -1 61 11 -2 62 12 -1 63 13 -2 64 14 -2 65 15 -1 16 39 2 17 40 2 18 41 2 19 42 2 66 20 -1 21 22 1 21 45 2 22 46 2 23 41 1 23 44 2 24 43 1 24 51 2 25 30 1 25 54 1 26 31 1 26 55 1 27 28 1 27 56 1 28 60 1 29 32 1 29 61 1 30 63 1 31 64 1 32 65 1 33 39 1 33 55 1 34 40 1 34 57 1 35 47 1 35 58 1 36 48 1 36 59 1 37 43 1 66 37 -2 38 52 1 62 38 -2 39 47 1 40 53 1 41 66 1 42 48 1 42 50 1 43 52 2 44 45 1 44 54 1 45 62 1 46 54 1 46 56 1 49 52 1 49 53 2 50 60 1 51 53 1 51 61 1 55 58 1 56 63 1 57 61 1 57 64 1 58 65 1 59 60 1 59 63 1 62 66 1 64 65 1', '66 76 H 14.05 -14.59 H 12.85 -16.69 H 26.19 -5.96 C:15 7.98 -15.32 C:15 27.41 -1.21 C:13 20.11 -13.85 C:36 22.52 -8.26 C:33 11.65 -18.80 C:22 24.95 -8.27 C:33 27.42 -4.05 C:26 16.48 -14.57 C:22 21.29 -10.37 C:20 24.95 -4.07 C:15 15.28 -16.68 C:18 11.63 -14.60 O 7.99 -18.11 O 18.91 -15.96 O 17.66 -6.89 O 29.87 -2.67 O 17.66 -8.31 C:127 22.52 -9.69 C:116 23.75 -8.99 C:116 20.08 -6.88 C:110 16.47 -11.78 C:33 22.52 -5.46 C:35 12.86 -18.09 C:28 26.19 -7.59 C:35 27.42 -6.88 C:33 14.05 -13.19 C:30 23.75 -4.75 C:28 14.07 -17.39 C:30 12.84 -13.89 C:54 10.44 -18.11 C:38 16.49 -15.97 C:32 10.42 -15.31 C:32 26.19 -3.34 O 17.67 -9.70 O 20.08 -11.07 C:214 9.21 -17.41 C:201 17.70 -15.27 C:190 18.86 -7.59 C:214 28.67 -3.34 C:145 17.68 -11.08 C:174 21.31 -7.59 C:130 21.31 -8.99 C:160 23.75 -7.59 C:42 9.20 -16.01 C:42 27.42 -2.62 C:129 18.90 -13.16 C:53 28.67 -4.75 C:152 16.47 -13.17 C:138 18.89 -11.77 C:126 17.69 -13.87 C:42 22.52 -6.88 C:38 11.65 -17.40 C:44 24.95 -6.88 C:42 15.27 -15.28 C:44 11.64 -16.00 C:43 26.19 -4.75 C:38 27.42 -5.46 C:37 15.26 -13.88 C:79 20.08 -9.69 C:40 24.95 -5.46 C:40 14.06 -15.99 C:39 12.85 -15.29 C:92 18.86 -8.99 57 1 -1 58 2 -2 59 3 -1 47 4 -2 48 5 -1 49 6 1 54 7 -1 55 8 -2 56 9 -1 60 10 -1 61 11 -2 62 12 -1 63 13 -2 64 14 -2 65 15 -1 16 39 2 17 40 2 18 41 2 19 42 2 66 20 -1 21 22 1 21 45 2 22 46 2 23 41 1 23 44 2 24 43 1 24 51 2 25 30 1 25 54 1 26 31 1 26 55 1 27 28 1 27 56 1 28 60 1 29 32 1 29 61 1 30 63 1 31 64 1 32 65 1 33 39 1 33 55 1 34 40 1 34 57 1 35 47 1 35 58 1 36 48 1 36 59 1 37 43 1 66 37 -2 38 52 1 62 38 -2 39 47 1 40 53 1 41 66 1 42 48 1 42 50 1 43 52 2 44 45 1 44 54 1 45 62 1 46 54 1 46 56 1 49 52 1 49 53 2 50 60 1 51 53 1 51 61 1 55 58 1 56 63 1 57 61 1 57 64 1 58 65 1 59 60 1 59 63 1 62 66 1 64 65 1', 'C56H72O7', 856.619, 'C', 'CPB_2004_739_8', 2061, '', '', '1', 1, NULL, NULL),
(2544, '7 ,8 -Dihydroxuxuarine D b', '', 'Terpenoids', 'Triterpenoids', 'Celastranes', '[H][C@@:18]1%11[CH2:19][C@@H:20]([CH3:30])[C:21](=O)[CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]%10([CH3:26])[C:8]9=[CH:7][CH:6]=[C:5]7[C:10](=[CH:1][C:2](=O)[C@:3]8(O)O[c:102]6[cH:101][c:110]2[c:105]([C:106](=O)[CH2:107][C@@:108]4([H])[C@@:109]2([CH3:125])[CH2:111][CH2:112][C@@:113]5([CH3:127])[C@:118]3([H])[CH2:119][C@@H:120]([CH3:130])[C:121](=O)[C@@H:122](O)[C@:117]3([CH3:128])[CH2:116][CH2:115][C@:114]45[CH3:126])[c:104]([CH3:123])[c:103]6O[C@:4]78[CH3:23])[C@:9]9([CH3:25])[CH2:11][CH2:12][C@:13]%10%11[CH3:27]', '[H][C@@]1%11C[C@@H](C)C(=O)C[C@]1(C)CC[C@]%10(C)C9=CC=C7C(=CC(=O)[C@]8(O)Oc6cc2c(C(=O)C[C@@]4([H])[C@@]2(C)CC[C@@]5(C)[C@]3([H])C[C@@H](C)C(=O)[C@@H](O)[C@]3(C)CC[C@]45C)c(C)c6O[C@]78C)[C@]9(C)CC[C@]%10%11C', '[H][C@@:44]1%11[CH2:32][C@@H:42]([CH3:15])[C:214](=O)[CH2:52][C@:38]1([CH3:33])[CH2:35][CH2:29][C@:44]%10([CH3:22])[C:163]9=[CH:117][CH:129]=[C:132]7[C:173](=[CH:115][C:189](=O)[C@:91]8(O)O[c:145]6[cH:109][c:152]2[c:125]([C:200](=O)[CH2:37][C@@:42]4([H])[C@@:37]2([CH3:27])[CH2:33][CH2:30][C@@:39]5([CH3:19])[C@:45]3([H])[CH2:32][C@@H:41]([CH3:15])[C:214](=O)[C@@H:77](O)[C@:45]3([CH3:25])[CH2:29][CH2:28][C@:40]45[CH3:15])[c:130]([CH3:13])[c:137]6O[C@:77]78[CH3:25])[C@:43]9([CH3:40])[CH2:33][CH2:30][C@:40]%10%11[CH3:20]', '67 77 H 26.19 -5.63 H 14.05 -14.26 H 12.85 -16.36 C:123 20.11 -13.52 C:30 27.41 -0.88 C:130 7.98 -14.99 C:25 22.52 -7.93 C:28 27.42 -3.72 C:26 24.95 -7.94 C:23 21.29 -10.04 C:125 16.48 -14.24 C:128 11.65 -18.47 C:27 24.95 -3.74 C:126 15.28 -16.35 C:127 11.63 -14.27 O 17.66 -6.56 O 18.91 -15.63 O 29.87 -2.34 O 7.99 -17.78 O 10.46 -19.18 O 17.66 -7.98 C:6 22.52 -9.36 C:7 23.75 -8.66 C:1 20.08 -6.55 C:101 16.47 -11.45 C:11 22.52 -5.13 C:16 27.42 -6.55 C:15 26.19 -7.26 C:111 14.05 -12.86 C:116 12.86 -17.76 C:12 23.75 -4.42 C:112 12.84 -13.56 C:115 14.07 -17.06 C:22 28.67 -4.42 C:107 16.49 -15.64 C:19 26.19 -3.01 C:119 10.42 -14.98 O 20.08 -10.74 O 17.67 -9.37 C:2 18.86 -7.26 C:106 17.70 -14.94 C:21 28.67 -3.01 C:121 9.21 -17.08 C:10 21.31 -7.26 C:5 21.31 -8.66 C:8 23.75 -7.26 C:104 18.90 -12.83 C:102 17.68 -10.75 C:110 16.47 -12.84 C:103 18.89 -11.44 C:105 17.69 -13.54 C:20 27.42 -2.29 C:120 9.20 -15.68 C:122 10.44 -17.78 C:9 22.52 -6.55 C:17 27.42 -5.13 C:14 24.95 -6.55 C:18 26.19 -4.42 C:108 15.27 -14.95 C:118 11.64 -15.67 C:4 20.08 -9.36 C:109 15.26 -13.55 C:117 11.65 -17.07 C:13 24.95 -5.13 C:114 14.06 -15.66 C:113 12.85 -14.96 C:3 18.86 -8.66 58 1 -1 59 2 -1 60 3 -2 4 47 1 52 5 -1 53 6 -2 55 7 -1 56 8 -1 57 9 -1 61 10 -2 62 11 -2 63 12 -2 64 13 -2 65 14 -2 66 15 -1 16 40 2 17 41 2 18 42 2 19 43 2 54 20 -2 67 21 -2 22 23 1 22 45 2 23 46 2 24 40 1 24 44 2 25 48 1 25 49 2 26 31 1 26 55 1 27 28 1 27 56 1 28 57 1 29 32 1 29 62 1 30 33 1 30 63 1 31 64 1 32 66 1 33 65 1 34 42 1 34 56 1 35 41 1 35 59 1 36 52 1 36 58 1 37 53 1 37 60 1 38 50 1 61 38 -1 39 48 1 67 39 -1 40 67 1 41 51 1 42 52 1 43 53 1 43 54 1 44 45 1 44 55 1 45 61 1 46 55 1 46 57 1 47 50 1 47 51 2 48 50 2 49 51 1 49 62 1 54 63 1 56 58 1 57 64 1 58 64 1 59 62 1 59 65 1 60 63 1 60 66 1 61 67 1 65 66 1', '67 77 H 26.19 -5.63 H 14.05 -14.26 H 12.85 -16.36 C 20.11 -13.52 C 27.41 -0.88 C 7.98 -14.99 C 22.52 -7.93 C 27.42 -3.72 C 24.95 -7.94 C 21.29 -10.04 C 16.48 -14.24 C 11.65 -18.47 C 24.95 -3.74 C 15.28 -16.35 C 11.63 -14.27 O 17.66 -6.56 O 18.91 -15.63 O 29.87 -2.34 O 7.99 -17.78 O 10.46 -19.18 O 17.66 -7.98 C 22.52 -9.36 C 23.75 -8.66 C 20.08 -6.55 C 16.47 -11.45 C 22.52 -5.13 C 27.42 -6.55 C 26.19 -7.26 C 14.05 -12.86 C 12.86 -17.76 C 23.75 -4.42 C 12.84 -13.56 C 14.07 -17.06 C 28.67 -4.42 C 16.49 -15.64 C 26.19 -3.01 C 10.42 -14.98 O 20.08 -10.74 O 17.67 -9.37 C 18.86 -7.26 C 17.70 -14.94 C 28.67 -3.01 C 9.21 -17.08 C 21.31 -7.26 C 21.31 -8.66 C 23.75 -7.26 C 18.90 -12.83 C 17.68 -10.75 C 16.47 -12.84 C 18.89 -11.44 C 17.69 -13.54 C 27.42 -2.29 C 9.20 -15.68 C 10.44 -17.78 C 22.52 -6.55 C 27.42 -5.13 C 24.95 -6.55 C 26.19 -4.42 C 15.27 -14.95 C 11.64 -15.67 C 20.08 -9.36 C 15.26 -13.55 C 11.65 -17.07 C 24.95 -5.13 C 14.06 -15.66 C 12.85 -14.96 C 18.86 -8.66 58 1 -1 59 2 -1 60 3 -2 4 47 1 52 5 -1 53 6 -2 55 7 -1 56 8 -1 57 9 -1 61 10 -2 62 11 -2 63 12 -2 64 13 -2 65 14 -2 66 15 -1 16 40 2 17 41 2 18 42 2 19 43 2 54 20 -2 67 21 -2 22 23 1 22 45 2 23 46 2 24 40 1 24 44 2 25 48 1 25 49 2 26 31 1 26 55 1 27 28 1 27 56 1 28 57 1 29 32 1 29 62 1 30 33 1 30 63 1 31 64 1 32 66 1 33 65 1 34 42 1 34 56 1 35 41 1 35 59 1 36 52 1 36 58 1 37 53 1 37 60 1 38 50 1 61 38 -1 39 48 1 67 39 -1 40 67 1 41 51 1 42 52 1 43 53 1 43 54 1 44 45 1 44 55 1 45 61 1 46 55 1 46 57 1 47 50 1 47 51 2 48 50 2 49 51 1 49 62 1 54 63 1 56 58 1 57 64 1 58 64 1 59 62 1 59 65 1 60 63 1 60 66 1 61 67 1 65 66 1', '67 77 H 26.19 -5.63 H 14.05 -14.26 H 12.85 -16.36 C:13 20.11 -13.52 C:15 27.41 -0.88 C:15 7.98 -14.99 C:40 22.52 -7.93 C:33 27.42 -3.72 C:22 24.95 -7.94 C:25 21.29 -10.04 C:27 16.48 -14.24 C:25 11.65 -18.47 C:20 24.95 -3.74 C:15 15.28 -16.35 C:19 11.63 -14.27 O 17.66 -6.56 O 18.91 -15.63 O 29.87 -2.34 O 7.99 -17.78 O 10.46 -19.18 O 17.66 -7.98 C:129 22.52 -9.36 C:117 23.75 -8.66 C:115 20.08 -6.55 C:109 16.47 -11.45 C:33 22.52 -5.13 C:35 27.42 -6.55 C:29 26.19 -7.26 C:33 14.05 -12.86 C:29 12.86 -17.76 C:30 23.75 -4.42 C:30 12.84 -13.56 C:28 14.07 -17.06 C:52 28.67 -4.42 C:37 16.49 -15.64 C:32 26.19 -3.01 C:32 10.42 -14.98 O 20.08 -10.74 O 17.67 -9.37 C:189 18.86 -7.26 C:200 17.70 -14.94 C:214 28.67 -3.01 C:214 9.21 -17.08 C:173 21.31 -7.26 C:132 21.31 -8.66 C:163 23.75 -7.26 C:130 18.90 -12.83 C:145 17.68 -10.75 C:152 16.47 -12.84 C:137 18.89 -11.44 C:125 17.69 -13.54 C:42 27.42 -2.29 C:41 9.20 -15.68 C:77 10.44 -17.78 C:43 22.52 -6.55 C:38 27.42 -5.13 C:44 24.95 -6.55 C:44 26.19 -4.42 C:42 15.27 -14.95 C:45 11.64 -15.67 C:77 20.08 -9.36 C:37 15.26 -13.55 C:45 11.65 -17.07 C:40 24.95 -5.13 C:40 14.06 -15.66 C:39 12.85 -14.96 C:91 18.86 -8.66 58 1 -1 59 2 -1 60 3 -2 4 47 1 52 5 -1 53 6 -2 55 7 -1 56 8 -1 57 9 -1 61 10 -2 62 11 -2 63 12 -2 64 13 -2 65 14 -2 66 15 -1 16 40 2 17 41 2 18 42 2 19 43 2 54 20 -2 67 21 -2 22 23 1 22 45 2 23 46 2 24 40 1 24 44 2 25 48 1 25 49 2 26 31 1 26 55 1 27 28 1 27 56 1 28 57 1 29 32 1 29 62 1 30 33 1 30 63 1 31 64 1 32 66 1 33 65 1 34 42 1 34 56 1 35 41 1 35 59 1 36 52 1 36 58 1 37 53 1 37 60 1 38 50 1 61 38 -1 39 48 1 67 39 -1 40 67 1 41 51 1 42 52 1 43 53 1 43 54 1 44 45 1 44 55 1 45 61 1 46 55 1 46 57 1 47 50 1 47 51 2 48 50 2 49 51 1 49 62 1 54 63 1 56 58 1 57 64 1 58 64 1 59 62 1 59 65 1 60 63 1 60 66 1 61 67 1 65 66 1', 'C56H72O8', 872.618, 'c', 'CPB_2004_739_9', 2061, '', '', '1', 1, NULL, NULL),
(2545, 'Xuxuarine Ha', '', 'Terpenoids', 'Triterpenoids', 'Celastranes', '[H][C@@:118]1%11[CH2:119][C@:120]([CH3:130])([C:129](=O)O[CH3:129001])[CH2:121][CH2:122][C@:117]1([CH3:128])[CH2:116][CH2:115][C@:114]%10([CH3:126])[C:108]9=[CH:107][C:106](=O)[c:105]8[c:104]([CH3:123])[c:103]7O[C@@:4]6([CH3:23])[C:5]5=[CH:6][CH:7]=[C:8]2[C@@:9]([CH3:25])([CH2:11][CH2:12][C@:13]4([CH3:27])[C@:14]2([CH3:26])[CH2:15][CH2:16][C@@:17]3([CH3:28])[C@H:22](O)[C:21](=O)[C@H:20]([CH3:30])[CH2:19][C@:18]34[H])[C:10]5=[CH:1][C:2](=O)[C@@:3]6(O)O[c:102]7[cH:101][c:110]8[C@:109]9([CH3:125])[CH2:111][CH2:112][C@:113]%10%11[CH3:127]', '[H][C@@]1%11C[C@](C)(C(=O)OC)CC[C@]1(C)CC[C@]%10(C)C9=CC(=O)c8c(C)c7O[C@@]6(C)C5=CC=C2[C@@](C)(CC[C@]4(C)[C@]2(C)CC[C@@]3(C)[C@H](O)C(=O)[C@H](C)C[C@]34[H])C5=CC(=O)[C@@]6(O)Oc7cc8[C@]9(C)CC[C@]%10%11C', '[H][C@@:44]1%11[CH2:31][C@:40]([CH3:33])([C:179](=O)O[CH3:52])[CH2:30][CH2:35][C@:31]1([CH3:32])[CH2:36][CH2:29][C@:45]%10([CH3:21])[C:172]9=[CH:126][C:188](=O)[c:125]8[c:128]([CH3:13])[c:138]7O[C@@:79]6([CH3:22])[C:130]5=[CH:127][CH:116]=[C:160]2[C@@:42]([CH3:36])([CH2:33][CH2:30][C@:39]4([CH3:21])[C@:44]2([CH3:22])[CH2:28][CH2:30][C@@:45]3([CH3:25])[C@H:77](O)[C:214](=O)[C@H:41]([CH3:15])[CH2:32][C@:45]34[H])[C:174]5=[CH:116][C:190](=O)[C@@:92]6(O)O[c:145]7[cH:111][c:151]8[C@:40]9([CH3:38])[CH2:34][CH2:30][C@:39]%10%11[CH3:18]', '69 79 H 14.08 -16.70 H 27.42 -5.96 C:129001 6.80 -16.74 C:30 28.64 -1.21 C:123 21.34 -13.86 C:130 10.43 -14.62 C:25 23.75 -8.26 C:128 12.88 -18.81 C:125 17.71 -14.58 C:26 26.18 -8.27 C:126 16.51 -16.69 C:28 28.65 -4.05 C:23 22.52 -10.37 C:127 12.86 -14.61 C:27 26.18 -4.07 O 20.14 -15.97 O 18.89 -6.89 O 9.23 -18.13 O 31.10 -2.67 O 31.10 -5.43 O 18.89 -8.31 C:6 23.75 -9.69 C:7 24.98 -8.99 C:1 21.31 -6.88 C:107 17.72 -15.98 C:101 17.70 -11.78 C:121 10.44 -17.42 C:11 23.75 -5.46 C:122 11.67 -18.12 C:116 14.09 -18.10 C:111 15.28 -13.20 C:115 15.30 -17.40 C:15 27.42 -7.59 C:16 28.65 -6.88 C:12 24.98 -4.75 C:112 14.07 -13.90 C:19 27.42 -3.34 C:119 11.65 -15.32 O 8.01 -16.04 O 18.90 -9.70 O 21.31 -11.07 C:106 18.93 -15.28 C:2 20.09 -7.59 C:129 9.23 -16.73 C:21 29.90 -3.34 C:102 18.91 -11.08 C:10 22.54 -7.59 C:5 22.54 -8.99 C:8 24.98 -7.59 C:108 16.50 -15.29 C:20 28.65 -2.62 C:104 20.13 -13.17 C:22 29.90 -4.75 C:110 17.70 -13.18 C:103 20.12 -11.77 C:105 18.92 -13.88 C:120 10.43 -16.02 C:9 23.75 -6.88 C:117 12.88 -17.41 C:109 16.49 -13.89 C:14 26.18 -6.88 C:114 15.29 -16.00 C:118 12.87 -16.01 C:18 27.42 -4.75 C:17 28.65 -5.46 C:4 21.31 -9.69 C:113 14.08 -15.30 C:13 26.18 -5.46 C:3 20.09 -8.99 63 1 -2 64 2 -1 3 39 1 51 4 -1 52 5 1 57 6 -2 58 7 -1 59 8 -2 60 9 -2 61 10 -1 62 11 -2 65 12 -1 66 13 -1 67 14 -1 68 15 -2 16 42 2 17 43 2 18 44 2 19 45 2 53 20 -1 69 21 -1 22 23 1 22 48 2 23 49 2 24 43 1 24 47 2 25 42 1 25 50 2 26 46 1 26 54 2 27 29 1 27 57 1 28 35 1 28 58 1 29 59 1 30 32 1 30 59 1 31 36 1 31 60 1 32 62 1 33 34 1 33 61 1 34 65 1 35 68 1 36 67 1 37 51 1 37 64 1 38 57 1 38 63 1 39 44 1 40 46 1 69 40 -2 41 55 1 66 41 -2 42 56 1 43 69 1 57 44 -1 45 51 1 45 53 1 46 55 2 47 48 1 47 58 1 48 66 1 49 58 1 49 61 1 50 60 1 50 62 1 52 55 1 52 56 2 53 65 1 54 56 1 54 60 1 59 63 1 61 68 1 62 67 1 63 67 1 64 65 1 64 68 1 66 69 1', '69 79 H 14.08 -16.70 H 27.42 -5.96 C 6.80 -16.74 C 28.64 -1.21 C 21.34 -13.86 C 10.43 -14.62 C 23.75 -8.26 C 12.88 -18.81 C 17.71 -14.58 C 26.18 -8.27 C 16.51 -16.69 C 28.65 -4.05 C 22.52 -10.37 C 12.86 -14.61 C 26.18 -4.07 O 20.14 -15.97 O 18.89 -6.89 O 9.23 -18.13 O 31.10 -2.67 O 31.10 -5.43 O 18.89 -8.31 C 23.75 -9.69 C 24.98 -8.99 C 21.31 -6.88 C 17.72 -15.98 C 17.70 -11.78 C 10.44 -17.42 C 23.75 -5.46 C 11.67 -18.12 C 14.09 -18.10 C 15.28 -13.20 C 15.30 -17.40 C 27.42 -7.59 C 28.65 -6.88 C 24.98 -4.75 C 14.07 -13.90 C 27.42 -3.34 C 11.65 -15.32 O 8.01 -16.04 O 18.90 -9.70 O 21.31 -11.07 C 18.93 -15.28 C 20.09 -7.59 C 9.23 -16.73 C 29.90 -3.34 C 18.91 -11.08 C 22.54 -7.59 C 22.54 -8.99 C 24.98 -7.59 C 16.50 -15.29 C 28.65 -2.62 C 20.13 -13.17 C 29.90 -4.75 C 17.70 -13.18 C 20.12 -11.77 C 18.92 -13.88 C 10.43 -16.02 C 23.75 -6.88 C 12.88 -17.41 C 16.49 -13.89 C 26.18 -6.88 C 15.29 -16.00 C 12.87 -16.01 C 27.42 -4.75 C 28.65 -5.46 C 21.31 -9.69 C 14.08 -15.30 C 26.18 -5.46 C 20.09 -8.99 63 1 -2 64 2 -1 3 39 1 51 4 -1 52 5 1 57 6 -2 58 7 -1 59 8 -2 60 9 -2 61 10 -1 62 11 -2 65 12 -1 66 13 -1 67 14 -1 68 15 -2 16 42 2 17 43 2 18 44 2 19 45 2 53 20 -1 69 21 -1 22 23 1 22 48 2 23 49 2 24 43 1 24 47 2 25 42 1 25 50 2 26 46 1 26 54 2 27 29 1 27 57 1 28 35 1 28 58 1 29 59 1 30 32 1 30 59 1 31 36 1 31 60 1 32 62 1 33 34 1 33 61 1 34 65 1 35 68 1 36 67 1 37 51 1 37 64 1 38 57 1 38 63 1 39 44 1 40 46 1 69 40 -2 41 55 1 66 41 -2 42 56 1 43 69 1 57 44 -1 45 51 1 45 53 1 46 55 2 47 48 1 47 58 1 48 66 1 49 58 1 49 61 1 50 60 1 50 62 1 52 55 1 52 56 2 53 65 1 54 56 1 54 60 1 59 63 1 61 68 1 62 67 1 63 67 1 64 65 1 64 68 1 66 69 1', '69 79 H 14.08 -16.70 H 27.42 -5.96 C:52 6.80 -16.74 C:15 28.64 -1.21 C:13 21.34 -13.86 C:33 10.43 -14.62 C:36 23.75 -8.26 C:32 12.88 -18.81 C:38 17.71 -14.58 C:22 26.18 -8.27 C:21 16.51 -16.69 C:25 28.65 -4.05 C:22 22.52 -10.37 C:18 12.86 -14.61 C:21 26.18 -4.07 O 20.14 -15.97 O 18.89 -6.89 O 9.23 -18.13 O 31.10 -2.67 O 31.10 -5.43 O 18.89 -8.31 C:127 23.75 -9.69 C:116 24.98 -8.99 C:116 21.31 -6.88 C:126 17.72 -15.98 C:111 17.70 -11.78 C:30 10.44 -17.42 C:33 23.75 -5.46 C:35 11.67 -18.12 C:36 14.09 -18.10 C:34 15.28 -13.20 C:29 15.30 -17.40 C:28 27.42 -7.59 C:30 28.65 -6.88 C:30 24.98 -4.75 C:30 14.07 -13.90 C:32 27.42 -3.34 C:31 11.65 -15.32 O 8.01 -16.04 O 18.90 -9.70 O 21.31 -11.07 C:188 18.93 -15.28 C:190 20.09 -7.59 C:179 9.23 -16.73 C:214 29.90 -3.34 C:145 18.91 -11.08 C:174 22.54 -7.59 C:130 22.54 -8.99 C:160 24.98 -7.59 C:172 16.50 -15.29 C:41 28.65 -2.62 C:128 20.13 -13.17 C:77 29.90 -4.75 C:151 17.70 -13.18 C:138 20.12 -11.77 C:125 18.92 -13.88 C:40 10.43 -16.02 C:42 23.75 -6.88 C:31 12.88 -17.41 C:40 16.49 -13.89 C:44 26.18 -6.88 C:45 15.29 -16.00 C:44 12.87 -16.01 C:45 27.42 -4.75 C:45 28.65 -5.46 C:79 21.31 -9.69 C:39 14.08 -15.30 C:39 26.18 -5.46 C:92 20.09 -8.99 63 1 -2 64 2 -1 3 39 1 51 4 -1 52 5 1 57 6 -2 58 7 -1 59 8 -2 60 9 -2 61 10 -1 62 11 -2 65 12 -1 66 13 -1 67 14 -1 68 15 -2 16 42 2 17 43 2 18 44 2 19 45 2 53 20 -1 69 21 -1 22 23 1 22 48 2 23 49 2 24 43 1 24 47 2 25 42 1 25 50 2 26 46 1 26 54 2 27 29 1 27 57 1 28 35 1 28 58 1 29 59 1 30 32 1 30 59 1 31 36 1 31 60 1 32 62 1 33 34 1 33 61 1 34 65 1 35 68 1 36 67 1 37 51 1 37 64 1 38 57 1 38 63 1 39 44 1 40 46 1 69 40 -2 41 55 1 66 41 -2 42 56 1 43 69 1 57 44 -1 45 51 1 45 53 1 46 55 2 47 48 1 47 58 1 48 66 1 49 58 1 49 61 1 50 60 1 50 62 1 52 55 1 52 56 2 53 65 1 54 56 1 54 60 1 59 63 1 61 68 1 62 67 1 63 67 1 64 65 1 64 68 1 66 69 1', 'C58H74O9', 914.631, 'C', 'hca04_1536_1', 2062, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(2546, 'Xuxuarine Hb', '', 'Terpenoids', 'Triterpenoids', 'Celastranes', '[H][C@@:118]1%11[CH2:119][C@:120]([CH3:130])([C:129](=O)O[CH3:129001])[CH2:121][CH2:122][C@:117]1([CH3:128])[CH2:116][CH2:115][C@:114]%10([CH3:126])[C:108]9=[CH:107][C:106](=O)[c:105]8[c:104]([CH3:123])[c:103]7O[C@:4]6([CH3:23])[C:5]5=[CH:6][CH:7]=[C:8]2[C@@:9]([CH3:25])([CH2:11][CH2:12][C@:13]4([CH3:27])[C@:14]2([CH3:26])[CH2:15][CH2:16][C@@:17]3([CH3:28])[C@H:22](O)[C:21](=O)[C@H:20]([CH3:30])[CH2:19][C@:18]34[H])[C:10]5=[CH:1][C:2](=O)[C@:3]6(O)O[c:102]7[cH:101][c:110]8[C@:109]9([CH3:125])[CH2:111][CH2:112][C@:113]%10%11[CH3:127]', '[H][C@@]1%11C[C@](C)(C(=O)OC)CC[C@]1(C)CC[C@]%10(C)C9=CC(=O)c8c(C)c7O[C@]6(C)C5=CC=C2[C@@](C)(CC[C@]4(C)[C@]2(C)CC[C@@]3(C)[C@H](O)C(=O)[C@H](C)C[C@]34[H])C5=CC(=O)[C@]6(O)Oc7cc8[C@]9(C)CC[C@]%10%11C', '[H][C@@:44]1%11[CH2:31][C@:41]([CH3:33])([C:179](=O)O[CH3:51])[CH2:30][CH2:35][C@:31]1([CH3:32])[CH2:36][CH2:29][C@:45]%10([CH3:21])[C:172]9=[CH:126][C:187](=O)[c:124]8[c:128]([CH3:13])[c:138]7O[C@:77]6([CH3:25])[C:132]5=[CH:129][CH:117]=[C:163]2[C@@:44]([CH3:40])([CH2:33][CH2:30][C@:40]4([CH3:20])[C@:44]2([CH3:22])[CH2:28][CH2:30][C@@:45]3([CH3:25])[C@H:76](O)[C:214](=O)[C@H:41]([CH3:15])[CH2:32][C@:45]34[H])[C:173]5=[CH:115][C:190](=O)[C@:91]6(O)O[c:145]7[cH:111][c:151]8[C@:40]9([CH3:38])[CH2:34][CH2:30][C@:39]%10%11[CH3:19]', '69 79 H 14.08 -16.70 H 27.42 -5.96 C:129001 6.80 -16.74 C:30 28.64 -1.21 C:123 21.34 -13.86 C:130 10.43 -14.62 C:128 12.88 -18.81 C:25 23.75 -8.26 C:125 17.71 -14.58 C:26 26.18 -8.27 C:126 16.51 -16.69 C:28 28.65 -4.05 C:23 22.52 -10.37 C:127 12.86 -14.61 C:27 26.18 -4.07 O 20.14 -15.97 O 18.89 -6.89 O 9.23 -18.13 O 31.10 -2.67 O 31.10 -5.43 O 18.89 -8.31 C:6 23.75 -9.69 C:7 24.98 -8.99 C:107 17.72 -15.98 C:101 17.70 -11.78 C:121 10.44 -17.42 C:122 11.67 -18.12 C:116 14.09 -18.10 C:11 23.75 -5.46 C:111 15.28 -13.20 C:115 15.30 -17.40 C:15 27.42 -7.59 C:16 28.65 -6.88 C:12 24.98 -4.75 C:112 14.07 -13.90 C:1 21.31 -6.88 C:19 27.42 -3.34 C:119 11.65 -15.32 O 8.01 -16.04 O 18.90 -9.70 O 21.31 -11.07 C:106 18.93 -15.28 C:2 20.09 -7.59 C:129 9.23 -16.73 C:21 29.90 -3.34 C:102 18.91 -11.08 C:5 22.54 -8.99 C:8 24.98 -7.59 C:108 16.50 -15.29 C:20 28.65 -2.62 C:104 20.13 -13.17 C:22 29.90 -4.75 C:10 22.54 -7.59 C:110 17.70 -13.18 C:103 20.12 -11.77 C:105 18.92 -13.88 C:120 10.43 -16.02 C:117 12.88 -17.41 C:9 23.75 -6.88 C:109 16.49 -13.89 C:14 26.18 -6.88 C:114 15.29 -16.00 C:118 12.87 -16.01 C:18 27.42 -4.75 C:17 28.65 -5.46 C:4 21.31 -9.69 C:113 14.08 -15.30 C:13 26.18 -5.46 C:3 20.09 -8.99 63 1 -2 64 2 -1 3 39 1 50 4 -1 51 5 1 57 6 -2 58 7 -2 59 8 -1 60 9 -2 61 10 -1 62 11 -2 65 12 -1 66 13 -2 67 14 -1 68 15 -2 16 42 2 17 43 2 18 44 2 19 45 2 52 20 -1 69 21 -2 22 23 1 22 47 2 23 48 2 24 42 1 24 49 2 25 46 1 25 54 2 26 27 1 26 57 1 27 58 1 28 31 1 28 58 1 29 34 1 29 59 1 30 35 1 30 60 1 31 62 1 32 33 1 32 61 1 33 65 1 34 68 1 35 67 1 36 43 1 36 53 2 37 50 1 37 64 1 38 57 1 38 63 1 39 44 1 40 46 1 69 40 -1 41 55 1 66 41 -1 42 56 1 43 69 1 57 44 -1 45 50 1 45 52 1 46 55 2 47 53 1 47 66 1 48 59 1 48 61 1 49 60 1 49 62 1 51 55 1 51 56 2 52 65 1 53 59 1 54 56 1 54 60 1 58 63 1 61 68 1 62 67 1 63 67 1 64 65 1 64 68 1 66 69 1', '69 79 H 14.08 -16.70 H 27.42 -5.96 C 6.80 -16.74 C 28.64 -1.21 C 21.34 -13.86 C 10.43 -14.62 C 12.88 -18.81 C 23.75 -8.26 C 17.71 -14.58 C 26.18 -8.27 C 16.51 -16.69 C 28.65 -4.05 C 22.52 -10.37 C 12.86 -14.61 C 26.18 -4.07 O 20.14 -15.97 O 18.89 -6.89 O 9.23 -18.13 O 31.10 -2.67 O 31.10 -5.43 O 18.89 -8.31 C 23.75 -9.69 C 24.98 -8.99 C 17.72 -15.98 C 17.70 -11.78 C 10.44 -17.42 C 11.67 -18.12 C 14.09 -18.10 C 23.75 -5.46 C 15.28 -13.20 C 15.30 -17.40 C 27.42 -7.59 C 28.65 -6.88 C 24.98 -4.75 C 14.07 -13.90 C 21.31 -6.88 C 27.42 -3.34 C 11.65 -15.32 O 8.01 -16.04 O 18.90 -9.70 O 21.31 -11.07 C 18.93 -15.28 C 20.09 -7.59 C 9.23 -16.73 C 29.90 -3.34 C 18.91 -11.08 C 22.54 -8.99 C 24.98 -7.59 C 16.50 -15.29 C 28.65 -2.62 C 20.13 -13.17 C 29.90 -4.75 C 22.54 -7.59 C 17.70 -13.18 C 20.12 -11.77 C 18.92 -13.88 C 10.43 -16.02 C 12.88 -17.41 C 23.75 -6.88 C 16.49 -13.89 C 26.18 -6.88 C 15.29 -16.00 C 12.87 -16.01 C 27.42 -4.75 C 28.65 -5.46 C 21.31 -9.69 C 14.08 -15.30 C 26.18 -5.46 C 20.09 -8.99 63 1 -2 64 2 -1 3 39 1 50 4 -1 51 5 1 57 6 -2 58 7 -2 59 8 -1 60 9 -2 61 10 -1 62 11 -2 65 12 -1 66 13 -2 67 14 -1 68 15 -2 16 42 2 17 43 2 18 44 2 19 45 2 52 20 -1 69 21 -2 22 23 1 22 47 2 23 48 2 24 42 1 24 49 2 25 46 1 25 54 2 26 27 1 26 57 1 27 58 1 28 31 1 28 58 1 29 34 1 29 59 1 30 35 1 30 60 1 31 62 1 32 33 1 32 61 1 33 65 1 34 68 1 35 67 1 36 43 1 36 53 2 37 50 1 37 64 1 38 57 1 38 63 1 39 44 1 40 46 1 69 40 -1 41 55 1 66 41 -1 42 56 1 43 69 1 57 44 -1 45 50 1 45 52 1 46 55 2 47 53 1 47 66 1 48 59 1 48 61 1 49 60 1 49 62 1 51 55 1 51 56 2 52 65 1 53 59 1 54 56 1 54 60 1 58 63 1 61 68 1 62 67 1 63 67 1 64 65 1 64 68 1 66 69 1', '69 79 H 14.08 -16.70 H 27.42 -5.96 C:51 6.80 -16.74 C:15 28.64 -1.21 C:13 21.34 -13.86 C:33 10.43 -14.62 C:32 12.88 -18.81 C:40 23.75 -8.26 C:38 17.71 -14.58 C:22 26.18 -8.27 C:21 16.51 -16.69 C:25 28.65 -4.05 C:25 22.52 -10.37 C:19 12.86 -14.61 C:20 26.18 -4.07 O 20.14 -15.97 O 18.89 -6.89 O 9.23 -18.13 O 31.10 -2.67 O 31.10 -5.43 O 18.89 -8.31 C:129 23.75 -9.69 C:117 24.98 -8.99 C:126 17.72 -15.98 C:111 17.70 -11.78 C:30 10.44 -17.42 C:35 11.67 -18.12 C:36 14.09 -18.10 C:33 23.75 -5.46 C:34 15.28 -13.20 C:29 15.30 -17.40 C:28 27.42 -7.59 C:30 28.65 -6.88 C:30 24.98 -4.75 C:30 14.07 -13.90 C:115 21.31 -6.88 C:32 27.42 -3.34 C:31 11.65 -15.32 O 8.01 -16.04 O 18.90 -9.70 O 21.31 -11.07 C:187 18.93 -15.28 C:190 20.09 -7.59 C:179 9.23 -16.73 C:214 29.90 -3.34 C:145 18.91 -11.08 C:132 22.54 -8.99 C:163 24.98 -7.59 C:172 16.50 -15.29 C:41 28.65 -2.62 C:128 20.13 -13.17 C:76 29.90 -4.75 C:173 22.54 -7.59 C:151 17.70 -13.18 C:138 20.12 -11.77 C:124 18.92 -13.88 C:41 10.43 -16.02 C:31 12.88 -17.41 C:44 23.75 -6.88 C:40 16.49 -13.89 C:44 26.18 -6.88 C:45 15.29 -16.00 C:44 12.87 -16.01 C:45 27.42 -4.75 C:45 28.65 -5.46 C:77 21.31 -9.69 C:39 14.08 -15.30 C:40 26.18 -5.46 C:91 20.09 -8.99 63 1 -2 64 2 -1 3 39 1 50 4 -1 51 5 1 57 6 -2 58 7 -2 59 8 -1 60 9 -2 61 10 -1 62 11 -2 65 12 -1 66 13 -2 67 14 -1 68 15 -2 16 42 2 17 43 2 18 44 2 19 45 2 52 20 -1 69 21 -2 22 23 1 22 47 2 23 48 2 24 42 1 24 49 2 25 46 1 25 54 2 26 27 1 26 57 1 27 58 1 28 31 1 28 58 1 29 34 1 29 59 1 30 35 1 30 60 1 31 62 1 32 33 1 32 61 1 33 65 1 34 68 1 35 67 1 36 43 1 36 53 2 37 50 1 37 64 1 38 57 1 38 63 1 39 44 1 40 46 1 69 40 -1 41 55 1 66 41 -1 42 56 1 43 69 1 57 44 -1 45 50 1 45 52 1 46 55 2 47 53 1 47 66 1 48 59 1 48 61 1 49 60 1 49 62 1 51 55 1 51 56 2 52 65 1 53 59 1 54 56 1 54 60 1 58 63 1 61 68 1 62 67 1 63 67 1 64 65 1 64 68 1 66 69 1', 'C58H74O9', 914.631, 'C', 'hcA004_1536_2', 2062, '', '', '1', 1, NULL, NULL),
(2547, 'Xuxuarine I a', '', 'Terpenoids', 'Triterpenoids', 'Celastranes', '[H][C@@:18]1%11[CH2:19][C@:20]([CH3:30])([C:29](=O)O[CH3:29001])[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]%10([CH3:26])[C:8]9=[CH:7][CH:6]=[C:5]7[C:10](=[CH:1][C:2](=O)[C@@:3]8(O)O[c:102]6[cH:101][c:110]2[c:105]([C:106](=O)[CH:107]=[C:108]3[C@@:109]2([CH3:125])[CH2:111][CH2:112][C@:113]5([CH3:127])[C@:114]3([CH3:126])[CH2:115][CH2:116][C@@:117]4([CH3:128])[C@H:122](O)[C:121](=O)[C@H:120]([CH3:130])[CH2:119][C@:118]45[H])[c:104]([CH3:123])[c:103]6O[C@@:4]78[CH3:23])[C@:9]9([CH3:25])[CH2:11][CH2:12][C@:13]%10%11[CH3:27]', '[H][C@@]1%11C[C@](C)(C(=O)OC)CC[C@]1(C)CC[C@]%10(C)C9=CC=C7C(=CC(=O)[C@@]8(O)Oc6cc2c(C(=O)C=C3[C@@]2(C)CC[C@]5(C)[C@]3(C)CC[C@@]4(C)[C@H](O)C(=O)[C@H](C)C[C@]45[H])c(C)c6O[C@@]78C)[C@]9(C)CC[C@]%10%11C', '[H][C@@:44]1%11[CH2:31][C@:40]([CH3:33])([C:179](=O)O[CH3:52])[CH2:30][CH2:35][C@:31]1([CH3:32])[CH2:36][CH2:28][C@:45]%10([CH3:23])[C:162]9=[CH:116][CH:127]=[C:130]7[C:174](=[CH:115][C:190](=O)[C@@:92]8(O)O[c:145]6[cH:111][c:150]2[c:125]([C:188](=O)[CH:126]=[C:170]3[C@@:40]2([CH3:39])[CH2:35][CH2:30][C@:40]5([CH3:21])[C@:44]3([CH3:21])[CH2:28][CH2:30][C@@:45]4([CH3:25])[C@H:77](O)[C:214](=O)[C@H:41]([CH3:15])[CH2:32][C@:45]45[H])[c:128]([CH3:13])[c:138]6O[C@@:79]78[CH3:22])[C@:42]9([CH3:35])[CH2:33][CH2:30][C@:38]%10%11[CH3:19]', '69 79 H 25.61 -5.97 H 12.29 -16.69 C:29001 30.48 -1.91 C:123 19.54 -13.87 C:130 7.41 -15.32 C:30 25.63 -1.92 C:25 21.95 -8.27 C:28 26.84 -4.06 C:125 15.91 -14.58 C:26 24.37 -8.28 C:126 14.71 -16.68 C:23 20.72 -10.38 C:128 11.09 -18.80 C:27 24.37 -4.08 C:127 11.07 -14.61 O 18.34 -15.96 O 17.08 -6.90 O 28.05 -0.51 O 7.42 -18.10 O 9.90 -19.51 O 17.08 -8.32 C:6 21.95 -9.70 C:7 23.18 -9.00 C:1 19.51 -6.89 C:107 15.92 -15.97 C:101 15.90 -11.79 C:21 28.09 -3.35 C:11 21.95 -5.47 C:22 28.09 -4.76 C:16 26.84 -6.89 C:111 13.49 -13.21 C:15 25.61 -7.60 C:115 13.51 -17.39 C:116 12.30 -18.09 C:12 23.18 -4.76 C:112 12.28 -13.91 C:119 9.86 -15.31 C:19 25.61 -3.35 O 29.27 -2.62 O 17.09 -9.71 O 19.51 -11.08 C:106 17.12 -15.27 C:2 18.29 -7.60 C:29 28.05 -1.91 C:121 8.64 -17.41 C:5 20.74 -9.00 C:10 20.74 -7.60 C:8 23.18 -7.60 C:108 14.70 -15.28 C:104 18.33 -13.18 C:102 17.10 -11.09 C:110 15.90 -13.19 C:103 18.32 -11.78 C:105 17.11 -13.89 C:120 8.63 -16.01 C:122 9.88 -18.11 C:20 26.84 -2.63 C:9 21.95 -6.89 C:17 26.84 -5.47 C:109 14.69 -13.90 C:14 24.37 -6.89 C:114 13.50 -15.99 C:18 25.61 -4.76 C:118 11.08 -16.00 C:4 19.51 -9.70 C:117 11.09 -17.40 C:13 24.37 -5.47 C:113 12.29 -15.29 C:3 18.29 -9.00 63 1 -1 64 2 -2 3 39 1 4 50 1 55 5 -2 57 6 -1 58 7 -1 59 8 -1 60 9 -2 61 10 -1 62 11 -2 65 12 -1 66 13 -2 67 14 -2 68 15 -1 16 42 2 17 43 2 18 44 2 19 45 2 56 20 -2 69 21 -1 22 23 1 22 46 2 23 48 2 24 43 1 24 47 2 25 42 1 25 49 2 26 51 1 26 52 2 27 29 1 27 57 1 28 35 1 28 58 1 29 59 1 30 32 1 30 59 1 31 36 1 31 60 1 32 61 1 33 34 1 33 62 1 34 66 1 35 67 1 36 68 1 37 55 1 37 64 1 38 57 1 38 63 1 39 44 1 40 51 1 69 40 -2 41 53 1 65 41 -2 42 54 1 43 69 1 57 44 -2 45 55 1 45 56 1 46 47 1 46 65 1 47 58 1 48 58 1 48 61 1 49 60 1 49 62 1 50 53 1 50 54 2 51 53 2 52 54 1 52 60 1 56 66 1 59 63 1 61 67 1 62 68 1 63 67 1 64 66 1 64 68 1 65 69 1', '69 79 H 25.61 -5.97 H 12.29 -16.69 C 30.48 -1.91 C 19.54 -13.87 C 7.41 -15.32 C 25.63 -1.92 C 21.95 -8.27 C 26.84 -4.06 C 15.91 -14.58 C 24.37 -8.28 C 14.71 -16.68 C 20.72 -10.38 C 11.09 -18.80 C 24.37 -4.08 C 11.07 -14.61 O 18.34 -15.96 O 17.08 -6.90 O 28.05 -0.51 O 7.42 -18.10 O 9.90 -19.51 O 17.08 -8.32 C 21.95 -9.70 C 23.18 -9.00 C 19.51 -6.89 C 15.92 -15.97 C 15.90 -11.79 C 28.09 -3.35 C 21.95 -5.47 C 28.09 -4.76 C 26.84 -6.89 C 13.49 -13.21 C 25.61 -7.60 C 13.51 -17.39 C 12.30 -18.09 C 23.18 -4.76 C 12.28 -13.91 C 9.86 -15.31 C 25.61 -3.35 O 29.27 -2.62 O 17.09 -9.71 O 19.51 -11.08 C 17.12 -15.27 C 18.29 -7.60 C 28.05 -1.91 C 8.64 -17.41 C 20.74 -9.00 C 20.74 -7.60 C 23.18 -7.60 C 14.70 -15.28 C 18.33 -13.18 C 17.10 -11.09 C 15.90 -13.19 C 18.32 -11.78 C 17.11 -13.89 C 8.63 -16.01 C 9.88 -18.11 C 26.84 -2.63 C 21.95 -6.89 C 26.84 -5.47 C 14.69 -13.90 C 24.37 -6.89 C 13.50 -15.99 C 25.61 -4.76 C 11.08 -16.00 C 19.51 -9.70 C 11.09 -17.40 C 24.37 -5.47 C 12.29 -15.29 C 18.29 -9.00 63 1 -1 64 2 -2 3 39 1 4 50 1 55 5 -2 57 6 -1 58 7 -1 59 8 -1 60 9 -2 61 10 -1 62 11 -2 65 12 -1 66 13 -2 67 14 -2 68 15 -1 16 42 2 17 43 2 18 44 2 19 45 2 56 20 -2 69 21 -1 22 23 1 22 46 2 23 48 2 24 43 1 24 47 2 25 42 1 25 49 2 26 51 1 26 52 2 27 29 1 27 57 1 28 35 1 28 58 1 29 59 1 30 32 1 30 59 1 31 36 1 31 60 1 32 61 1 33 34 1 33 62 1 34 66 1 35 67 1 36 68 1 37 55 1 37 64 1 38 57 1 38 63 1 39 44 1 40 51 1 69 40 -2 41 53 1 65 41 -2 42 54 1 43 69 1 57 44 -2 45 55 1 45 56 1 46 47 1 46 65 1 47 58 1 48 58 1 48 61 1 49 60 1 49 62 1 50 53 1 50 54 2 51 53 2 52 54 1 52 60 1 56 66 1 59 63 1 61 67 1 62 68 1 63 67 1 64 66 1 64 68 1 65 69 1', '69 79 H 25.61 -5.97 H 12.29 -16.69 C:52 30.48 -1.91 C:13 19.54 -13.87 C:15 7.41 -15.32 C:33 25.63 -1.92 C:35 21.95 -8.27 C:32 26.84 -4.06 C:39 15.91 -14.58 C:23 24.37 -8.28 C:21 14.71 -16.68 C:22 20.72 -10.38 C:25 11.09 -18.80 C:19 24.37 -4.08 C:21 11.07 -14.61 O 18.34 -15.96 O 17.08 -6.90 O 28.05 -0.51 O 7.42 -18.10 O 9.90 -19.51 O 17.08 -8.32 C:127 21.95 -9.70 C:116 23.18 -9.00 C:115 19.51 -6.89 C:126 15.92 -15.97 C:111 15.90 -11.79 C:30 28.09 -3.35 C:33 21.95 -5.47 C:35 28.09 -4.76 C:36 26.84 -6.89 C:35 13.49 -13.21 C:28 25.61 -7.60 C:28 13.51 -17.39 C:30 12.30 -18.09 C:30 23.18 -4.76 C:30 12.28 -13.91 C:32 9.86 -15.31 C:31 25.61 -3.35 O 29.27 -2.62 O 17.09 -9.71 O 19.51 -11.08 C:188 17.12 -15.27 C:190 18.29 -7.60 C:179 28.05 -1.91 C:214 8.64 -17.41 C:130 20.74 -9.00 C:174 20.74 -7.60 C:162 23.18 -7.60 C:170 14.70 -15.28 C:128 18.33 -13.18 C:145 17.10 -11.09 C:150 15.90 -13.19 C:138 18.32 -11.78 C:125 17.11 -13.89 C:41 8.63 -16.01 C:77 9.88 -18.11 C:40 26.84 -2.63 C:42 21.95 -6.89 C:31 26.84 -5.47 C:40 14.69 -13.90 C:45 24.37 -6.89 C:44 13.50 -15.99 C:44 25.61 -4.76 C:45 11.08 -16.00 C:79 19.51 -9.70 C:45 11.09 -17.40 C:38 24.37 -5.47 C:40 12.29 -15.29 C:92 18.29 -9.00 63 1 -1 64 2 -2 3 39 1 4 50 1 55 5 -2 57 6 -1 58 7 -1 59 8 -1 60 9 -2 61 10 -1 62 11 -2 65 12 -1 66 13 -2 67 14 -2 68 15 -1 16 42 2 17 43 2 18 44 2 19 45 2 56 20 -2 69 21 -1 22 23 1 22 46 2 23 48 2 24 43 1 24 47 2 25 42 1 25 49 2 26 51 1 26 52 2 27 29 1 27 57 1 28 35 1 28 58 1 29 59 1 30 32 1 30 59 1 31 36 1 31 60 1 32 61 1 33 34 1 33 62 1 34 66 1 35 67 1 36 68 1 37 55 1 37 64 1 38 57 1 38 63 1 39 44 1 40 51 1 69 40 -2 41 53 1 65 41 -2 42 54 1 43 69 1 57 44 -2 45 55 1 45 56 1 46 47 1 46 65 1 47 58 1 48 58 1 48 61 1 49 60 1 49 62 1 50 53 1 50 54 2 51 53 2 52 54 1 52 60 1 56 66 1 59 63 1 61 67 1 62 68 1 63 67 1 64 66 1 64 68 1 65 69 1', 'C58H74O9', 914.631, 'C', 'hca04_1536_3', 2062, '', '', '1', 1, NULL, NULL),
(2548, 'Xuxuarine Ib', '', 'Terpenoids', 'Triterpenoids', 'Celastranes', '[H][C@@:18]1%11[CH2:19][C@:20]([CH3:30])([C:29](=O)O[CH3:29001])[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]%10([CH3:26])[C:8]9=[CH:7][CH:6]=[C:5]7[C:10](=[CH:1][C:2](=O)[C@:3]8(O)O[c:102]6[cH:101][c:110]2[c:105]([C:106](=O)[CH:107]=[C:108]3[C@@:109]2([CH3:125])[CH2:111][CH2:112][C@:113]5([CH3:127])[C@:114]3([CH3:126])[CH2:115][CH2:116][C@@:117]4([CH3:128])[C@H:122](O)[C:121](=O)[C@H:120]([CH3:130])[CH2:119][C@:118]45[H])[c:104]([CH3:123])[c:103]6O[C@:4]78[CH3:23])[C@:9]9([CH3:25])[CH2:11][CH2:12][C@:13]%10%11[CH3:27]', '[H][C@@]1%11C[C@](C)(C(=O)OC)CC[C@]1(C)CC[C@]%10(C)C9=CC=C7C(=CC(=O)[C@]8(O)Oc6cc2c(C(=O)C=C3[C@@]2(C)CC[C@]5(C)[C@]3(C)CC[C@@]4(C)[C@H](O)C(=O)[C@H](C)C[C@]45[H])c(C)c6O[C@]78C)[C@]9(C)CC[C@]%10%11C', '[H][C@@:44]1%11[CH2:31][C@:40]([CH3:33])([C:179](=O)O[CH3:52])[CH2:30][CH2:35][C@:31]1([CH3:32])[CH2:36][CH2:29][C@:44]%10([CH3:22])[C:164]9=[CH:117][CH:129]=[C:132]7[C:173](=[CH:115][C:189](=O)[C@:91]8(O)O[c:145]6[cH:111][c:151]2[c:124]([C:187](=O)[CH:126]=[C:170]3[C@@:40]2([CH3:39])[CH2:34][CH2:30][C@:40]5([CH3:21])[C@:44]3([CH3:21])[CH2:28][CH2:30][C@@:45]4([CH3:25])[C@H:77](O)[C:214](=O)[C@H:41]([CH3:15])[CH2:32][C@:45]45[H])[c:129]([CH3:13])[c:138]6O[C@:77]78[CH3:25])[C@:44]9([CH3:39])[CH2:33][CH2:30][C@:39]%10%11[CH3:18]', '69 79 H 25.60 -5.97 H 12.28 -16.69 C:29001 30.47 -1.91 C:130 7.41 -15.32 C:123 19.53 -13.87 C:30 25.62 -1.92 C:25 21.94 -8.27 C:28 26.83 -4.06 C:125 15.90 -14.58 C:26 24.36 -8.28 C:126 14.70 -16.68 C:128 11.08 -18.80 C:23 20.71 -10.38 C:27 24.36 -4.08 C:127 11.06 -14.61 O 18.33 -15.96 O 17.07 -6.90 O 28.04 -0.51 O 7.42 -18.10 O 9.89 -19.51 O 17.07 -8.32 C:6 21.94 -9.70 C:7 23.17 -9.00 C:1 19.50 -6.89 C:107 15.91 -15.97 C:101 15.89 -11.79 C:21 28.08 -3.35 C:11 21.94 -5.47 C:22 28.08 -4.76 C:16 26.83 -6.89 C:111 13.48 -13.21 C:15 25.60 -7.60 C:115 13.50 -17.39 C:116 12.29 -18.09 C:12 23.17 -4.76 C:112 12.27 -13.91 C:119 9.85 -15.31 C:19 25.60 -3.35 O 29.26 -2.62 O 17.08 -9.71 O 19.50 -11.08 C:106 17.11 -15.27 C:2 18.28 -7.60 C:29 28.04 -1.91 C:121 8.64 -17.41 C:102 17.09 -11.09 C:10 20.73 -7.60 C:5 20.73 -9.00 C:8 23.17 -7.60 C:108 14.69 -15.28 C:120 8.63 -16.01 C:104 18.32 -13.18 C:122 9.87 -18.11 C:110 15.89 -13.19 C:103 18.31 -11.78 C:105 17.10 -13.89 C:20 26.83 -2.63 C:9 21.94 -6.89 C:17 26.83 -5.47 C:109 14.68 -13.90 C:14 24.36 -6.89 C:114 13.49 -15.99 C:18 25.60 -4.76 C:118 11.07 -16.00 C:117 11.08 -17.40 C:4 19.50 -9.70 C:13 24.36 -5.47 C:113 12.28 -15.29 C:3 18.28 -9.00 63 1 -1 64 2 -2 3 39 1 51 4 -2 52 5 1 57 6 -1 58 7 -1 59 8 -1 60 9 -2 61 10 -1 62 11 -2 65 12 -2 66 13 -2 67 14 -2 68 15 -1 16 42 2 17 43 2 18 44 2 19 45 2 53 20 -2 69 21 -2 22 23 1 22 48 2 23 49 2 24 43 1 24 47 2 25 42 1 25 50 2 26 46 1 26 54 2 27 29 1 27 57 1 28 35 1 28 58 1 29 59 1 30 32 1 30 59 1 31 36 1 31 60 1 32 61 1 33 34 1 33 62 1 34 65 1 35 67 1 36 68 1 37 51 1 37 64 1 38 57 1 38 63 1 39 44 1 40 46 1 69 40 -1 41 55 1 66 41 -1 42 56 1 43 69 1 57 44 -2 45 51 1 45 53 1 46 55 2 47 48 1 47 58 1 48 66 1 49 58 1 49 61 1 50 60 1 50 62 1 52 55 1 52 56 2 53 65 1 54 56 1 54 60 1 59 63 1 61 67 1 62 68 1 63 67 1 64 65 1 64 68 1 66 69 1', '69 79 H 25.60 -5.97 H 12.28 -16.69 C 30.47 -1.91 C 7.41 -15.32 C 19.53 -13.87 C 25.62 -1.92 C 21.94 -8.27 C 26.83 -4.06 C 15.90 -14.58 C 24.36 -8.28 C 14.70 -16.68 C 11.08 -18.80 C 20.71 -10.38 C 24.36 -4.08 C 11.06 -14.61 O 18.33 -15.96 O 17.07 -6.90 O 28.04 -0.51 O 7.42 -18.10 O 9.89 -19.51 O 17.07 -8.32 C 21.94 -9.70 C 23.17 -9.00 C 19.50 -6.89 C 15.91 -15.97 C 15.89 -11.79 C 28.08 -3.35 C 21.94 -5.47 C 28.08 -4.76 C 26.83 -6.89 C 13.48 -13.21 C 25.60 -7.60 C 13.50 -17.39 C 12.29 -18.09 C 23.17 -4.76 C 12.27 -13.91 C 9.85 -15.31 C 25.60 -3.35 O 29.26 -2.62 O 17.08 -9.71 O 19.50 -11.08 C 17.11 -15.27 C 18.28 -7.60 C 28.04 -1.91 C 8.64 -17.41 C 17.09 -11.09 C 20.73 -7.60 C 20.73 -9.00 C 23.17 -7.60 C 14.69 -15.28 C 8.63 -16.01 C 18.32 -13.18 C 9.87 -18.11 C 15.89 -13.19 C 18.31 -11.78 C 17.10 -13.89 C 26.83 -2.63 C 21.94 -6.89 C 26.83 -5.47 C 14.68 -13.90 C 24.36 -6.89 C 13.49 -15.99 C 25.60 -4.76 C 11.07 -16.00 C 11.08 -17.40 C 19.50 -9.70 C 24.36 -5.47 C 12.28 -15.29 C 18.28 -9.00 63 1 -1 64 2 -2 3 39 1 51 4 -2 52 5 1 57 6 -1 58 7 -1 59 8 -1 60 9 -2 61 10 -1 62 11 -2 65 12 -2 66 13 -2 67 14 -2 68 15 -1 16 42 2 17 43 2 18 44 2 19 45 2 53 20 -2 69 21 -2 22 23 1 22 48 2 23 49 2 24 43 1 24 47 2 25 42 1 25 50 2 26 46 1 26 54 2 27 29 1 27 57 1 28 35 1 28 58 1 29 59 1 30 32 1 30 59 1 31 36 1 31 60 1 32 61 1 33 34 1 33 62 1 34 65 1 35 67 1 36 68 1 37 51 1 37 64 1 38 57 1 38 63 1 39 44 1 40 46 1 69 40 -1 41 55 1 66 41 -1 42 56 1 43 69 1 57 44 -2 45 51 1 45 53 1 46 55 2 47 48 1 47 58 1 48 66 1 49 58 1 49 61 1 50 60 1 50 62 1 52 55 1 52 56 2 53 65 1 54 56 1 54 60 1 59 63 1 61 67 1 62 68 1 63 67 1 64 65 1 64 68 1 66 69 1', '69 79 H 25.60 -5.97 H 12.28 -16.69 C:52 30.47 -1.91 C:15 7.41 -15.32 C:13 19.53 -13.87 C:33 25.62 -1.92 C:39 21.94 -8.27 C:32 26.83 -4.06 C:39 15.90 -14.58 C:22 24.36 -8.28 C:21 14.70 -16.68 C:25 11.08 -18.80 C:25 20.71 -10.38 C:18 24.36 -4.08 C:21 11.06 -14.61 O 18.33 -15.96 O 17.07 -6.90 O 28.04 -0.51 O 7.42 -18.10 O 9.89 -19.51 O 17.07 -8.32 C:129 21.94 -9.70 C:117 23.17 -9.00 C:115 19.50 -6.89 C:126 15.91 -15.97 C:111 15.89 -11.79 C:30 28.08 -3.35 C:33 21.94 -5.47 C:35 28.08 -4.76 C:36 26.83 -6.89 C:34 13.48 -13.21 C:29 25.60 -7.60 C:28 13.50 -17.39 C:30 12.29 -18.09 C:30 23.17 -4.76 C:30 12.27 -13.91 C:32 9.85 -15.31 C:31 25.60 -3.35 O 29.26 -2.62 O 17.08 -9.71 O 19.50 -11.08 C:187 17.11 -15.27 C:189 18.28 -7.60 C:179 28.04 -1.91 C:214 8.64 -17.41 C:145 17.09 -11.09 C:173 20.73 -7.60 C:132 20.73 -9.00 C:164 23.17 -7.60 C:170 14.69 -15.28 C:41 8.63 -16.01 C:129 18.32 -13.18 C:77 9.87 -18.11 C:151 15.89 -13.19 C:138 18.31 -11.78 C:124 17.10 -13.89 C:40 26.83 -2.63 C:44 21.94 -6.89 C:31 26.83 -5.47 C:40 14.68 -13.90 C:44 24.36 -6.89 C:44 13.49 -15.99 C:44 25.60 -4.76 C:45 11.07 -16.00 C:45 11.08 -17.40 C:77 19.50 -9.70 C:39 24.36 -5.47 C:40 12.28 -15.29 C:91 18.28 -9.00 63 1 -1 64 2 -2 3 39 1 51 4 -2 52 5 1 57 6 -1 58 7 -1 59 8 -1 60 9 -2 61 10 -1 62 11 -2 65 12 -2 66 13 -2 67 14 -2 68 15 -1 16 42 2 17 43 2 18 44 2 19 45 2 53 20 -2 69 21 -2 22 23 1 22 48 2 23 49 2 24 43 1 24 47 2 25 42 1 25 50 2 26 46 1 26 54 2 27 29 1 27 57 1 28 35 1 28 58 1 29 59 1 30 32 1 30 59 1 31 36 1 31 60 1 32 61 1 33 34 1 33 62 1 34 65 1 35 67 1 36 68 1 37 51 1 37 64 1 38 57 1 38 63 1 39 44 1 40 46 1 69 40 -1 41 55 1 66 41 -1 42 56 1 43 69 1 57 44 -2 45 51 1 45 53 1 46 55 2 47 48 1 47 58 1 48 66 1 49 58 1 49 61 1 50 60 1 50 62 1 52 55 1 52 56 2 53 65 1 54 56 1 54 60 1 59 63 1 61 67 1 62 68 1 63 67 1 64 65 1 64 68 1 66 69 1', 'C58H74O9', 914.631, 'C', 'hca04_1536_4', 2062, '', '', '1', 1, NULL, NULL),
(2549, 'Isoxuxuarine Ha', '', 'Terpenoids', 'Triterpenoids', 'Celastranes', '[H][C@@:118]1%11[CH2:119][C@:120]([CH3:130])([C:129](=O)O[CH3:129001])[CH2:121][CH2:122][C@:117]1([CH3:128])[CH2:116][CH2:115][C@:114]%10([CH3:126])[C:108]9=[CH:107][C:106](=O)[c:105]8[c:104]([CH3:123])[c:103]7O[C@:3]6(O)[C:2](=O)[CH:1]=[C:10]2[C:5](=[CH:6][CH:7]=[C:8]3[C@@:9]2([CH3:25])[CH2:11][CH2:12][C@:13]5([CH3:27])[C@:14]3([CH3:26])[CH2:15][CH2:16][C@@:17]4([CH3:28])[C@H:22](O)[C:21](=O)[C@H:20]([CH3:30])[CH2:19][C@:18]45[H])[C@:4]6([CH3:23])O[c:102]7[cH:101][c:110]8[C@:109]9([CH3:125])[CH2:111][CH2:112][C@:113]%10%11[CH3:127]', '[H][C@@]1%11C[C@](C)(C(=O)OC)CC[C@]1(C)CC[C@]%10(C)C9=CC(=O)c8c(C)c7O[C@]6(O)C(=O)C=C2C(=CC=C3[C@@]2(C)CC[C@]5(C)[C@]3(C)CC[C@@]4(C)[C@H](O)C(=O)[C@H](C)C[C@]45[H])[C@]6(C)Oc7cc8[C@]9(C)CC[C@]%10%11C', '[H][C@@:44]1%11[CH2:31][C@:41]([CH3:33])([C:179](=O)O[CH3:52])[CH2:30][CH2:35][C@:31]1([CH3:32])[CH2:36][CH2:29][C@:45]%10([CH3:21])[C:171]9=[CH:126][C:187](=O)[c:123]8[c:129]([CH3:13])[c:138]7O[C@:92]6(O)[C:190](=O)[CH:116]=[C:173]2[C:131](=[CH:126][CH:116]=[C:160]3[C@@:41]2([CH3:36])[CH2:34][CH2:30][C@:40]5([CH3:21])[C@:44]3([CH3:22])[CH2:28][CH2:30][C@@:45]4([CH3:25])[C@H:77](O)[C:214](=O)[C@H:41]([CH3:15])[CH2:32][C@:45]45[H])[C@:79]6([CH3:22])O[c:144]7[cH:111][c:152]8[C@:41]9([CH3:38])[CH2:34][CH2:30][C@:39]%10%11[CH3:19]', '69 79 H 23.15 -2.83 H 13.46 -15.63 C:129001 14.68 -21.93 C:123 12.22 -7.95 C:30 24.36 1.91 C:130 17.10 -17.74 C:25 19.47 -5.13 C:128 12.24 -17.74 C:28 24.37 -0.92 C:125 13.45 -11.43 C:26 21.91 -5.14 C:126 12.24 -13.53 C:23 18.26 -7.24 C:27 21.91 -0.94 C:127 15.89 -15.63 O 11.01 -10.07 O 14.63 -3.76 O 26.81 0.45 O 17.11 -20.53 O 14.63 -5.18 C:6 19.47 -6.56 C:7 20.71 -5.86 C:1 17.05 -3.75 C:107 12.23 -12.14 C:101 15.87 -10.04 C:121 14.68 -19.13 C:11 19.47 -2.33 C:122 13.46 -18.44 C:116 12.24 -16.34 C:16 24.37 -3.75 C:111 15.89 -12.83 C:115 12.24 -14.93 C:15 23.15 -4.46 C:12 20.71 -1.62 C:112 15.89 -14.23 C:22 25.61 -1.62 C:19 23.15 -0.21 C:119 15.89 -17.04 O 14.68 -20.53 O 17.05 -7.94 O 14.64 -6.57 C:106 12.23 -10.74 C:2 15.83 -4.46 C:21 25.61 -0.21 C:129 15.89 -19.83 C:10 18.28 -4.46 C:5 18.28 -5.86 C:8 20.71 -4.46 C:108 13.45 -12.83 C:104 13.43 -8.65 C:102 15.86 -8.64 C:110 14.66 -10.73 C:103 14.65 -7.95 C:105 13.43 -10.05 C:20 24.37 0.50 C:120 15.89 -18.44 C:9 19.47 -3.75 C:117 13.46 -17.04 C:17 24.37 -2.33 C:109 14.67 -12.13 C:14 21.91 -3.75 C:114 13.45 -14.23 C:18 23.15 -1.62 C:118 14.68 -16.34 C:4 17.05 -6.56 C:13 21.91 -2.33 C:113 14.68 -14.93 C:3 15.83 -5.86 O 26.83 -2.31 63 1 -1 64 2 -1 3 39 1 50 4 1 55 5 -1 56 6 -1 57 7 -1 58 8 -1 59 9 -1 60 10 -1 61 11 -1 62 12 -1 65 13 -1 66 14 -2 67 15 -2 16 42 2 17 43 2 18 44 2 19 45 2 68 20 -1 21 22 1 21 47 2 22 48 2 23 43 1 23 46 2 24 42 1 24 49 2 25 51 1 25 52 2 26 28 1 26 56 1 27 34 1 27 57 1 28 58 1 29 32 1 29 58 1 30 33 1 30 59 1 31 35 1 31 60 1 32 62 1 33 61 1 34 66 1 35 67 1 36 44 1 36 59 1 37 55 1 37 63 1 38 56 1 38 64 1 39 45 1 40 51 1 65 40 -2 41 53 1 68 41 -2 42 54 1 43 68 1 44 55 1 56 45 -2 46 47 1 46 57 1 47 65 1 48 57 1 48 61 1 49 60 1 49 62 1 50 53 1 50 54 2 51 53 2 52 54 1 52 60 1 58 64 1 59 63 1 61 66 1 62 67 1 63 66 1 64 67 1 65 68 1 36 69 -1', '69 79 H 23.15 -2.83 H 13.46 -15.63 C 14.68 -21.93 C 12.22 -7.95 C 24.36 1.91 C 17.10 -17.74 C 19.47 -5.13 C 12.24 -17.74 C 24.37 -0.92 C 13.45 -11.43 C 21.91 -5.14 C 12.24 -13.53 C 18.26 -7.24 C 21.91 -0.94 C 15.89 -15.63 O 11.01 -10.07 O 14.63 -3.76 O 26.81 0.45 O 17.11 -20.53 O 14.63 -5.18 C 19.47 -6.56 C 20.71 -5.86 C 17.05 -3.75 C 12.23 -12.14 C 15.87 -10.04 C 14.68 -19.13 C 19.47 -2.33 C 13.46 -18.44 C 12.24 -16.34 C 24.37 -3.75 C 15.89 -12.83 C 12.24 -14.93 C 23.15 -4.46 C 20.71 -1.62 C 15.89 -14.23 C 25.61 -1.62 C 23.15 -0.21 C 15.89 -17.04 O 14.68 -20.53 O 17.05 -7.94 O 14.64 -6.57 C 12.23 -10.74 C 15.83 -4.46 C 25.61 -0.21 C 15.89 -19.83 C 18.28 -4.46 C 18.28 -5.86 C 20.71 -4.46 C 13.45 -12.83 C 13.43 -8.65 C 15.86 -8.64 C 14.66 -10.73 C 14.65 -7.95 C 13.43 -10.05 C 24.37 0.50 C 15.89 -18.44 C 19.47 -3.75 C 13.46 -17.04 C 24.37 -2.33 C 14.67 -12.13 C 21.91 -3.75 C 13.45 -14.23 C 23.15 -1.62 C 14.68 -16.34 C 17.05 -6.56 C 21.91 -2.33 C 14.68 -14.93 C 15.83 -5.86 O 26.83 -2.31 63 1 -1 64 2 -1 3 39 1 50 4 1 55 5 -1 56 6 -1 57 7 -1 58 8 -1 59 9 -1 60 10 -1 61 11 -1 62 12 -1 65 13 -1 66 14 -2 67 15 -2 16 42 2 17 43 2 18 44 2 19 45 2 68 20 -1 21 22 1 21 47 2 22 48 2 23 43 1 23 46 2 24 42 1 24 49 2 25 51 1 25 52 2 26 28 1 26 56 1 27 34 1 27 57 1 28 58 1 29 32 1 29 58 1 30 33 1 30 59 1 31 35 1 31 60 1 32 62 1 33 61 1 34 66 1 35 67 1 36 44 1 36 59 1 37 55 1 37 63 1 38 56 1 38 64 1 39 45 1 40 51 1 65 40 -2 41 53 1 68 41 -2 42 54 1 43 68 1 44 55 1 56 45 -2 46 47 1 46 57 1 47 65 1 48 57 1 48 61 1 49 60 1 49 62 1 50 53 1 50 54 2 51 53 2 52 54 1 52 60 1 58 64 1 59 63 1 61 66 1 62 67 1 63 66 1 64 67 1 65 68 1 36 69 -1', '69 79 H 23.15 -2.83 H 13.46 -15.63 C:52 14.68 -21.93 C:13 12.22 -7.95 C:15 24.36 1.91 C:33 17.10 -17.74 C:36 19.47 -5.13 C:32 12.24 -17.74 C:25 24.37 -0.92 C:38 13.45 -11.43 C:22 21.91 -5.14 C:21 12.24 -13.53 C:22 18.26 -7.24 C:21 21.91 -0.94 C:19 15.89 -15.63 O 11.01 -10.07 O 14.63 -3.76 O 26.81 0.45 O 17.11 -20.53 O 14.63 -5.18 C:126 19.47 -6.56 C:116 20.71 -5.86 C:116 17.05 -3.75 C:126 12.23 -12.14 C:111 15.87 -10.04 C:30 14.68 -19.13 C:34 19.47 -2.33 C:35 13.46 -18.44 C:36 12.24 -16.34 C:30 24.37 -3.75 C:34 15.89 -12.83 C:29 12.24 -14.93 C:28 23.15 -4.46 C:30 20.71 -1.62 C:30 15.89 -14.23 C:77 25.61 -1.62 C:32 23.15 -0.21 C:31 15.89 -17.04 O 14.68 -20.53 O 17.05 -7.94 O 14.64 -6.57 C:187 12.23 -10.74 C:190 15.83 -4.46 C:214 25.61 -0.21 C:179 15.89 -19.83 C:173 18.28 -4.46 C:131 18.28 -5.86 C:160 20.71 -4.46 C:171 13.45 -12.83 C:129 13.43 -8.65 C:144 15.86 -8.64 C:152 14.66 -10.73 C:138 14.65 -7.95 C:123 13.43 -10.05 C:41 24.37 0.50 C:41 15.89 -18.44 C:41 19.47 -3.75 C:31 13.46 -17.04 C:45 24.37 -2.33 C:41 14.67 -12.13 C:44 21.91 -3.75 C:45 13.45 -14.23 C:45 23.15 -1.62 C:44 14.68 -16.34 C:79 17.05 -6.56 C:40 21.91 -2.33 C:39 14.68 -14.93 C:92 15.83 -5.86 O 26.83 -2.31 63 1 -1 64 2 -1 3 39 1 50 4 1 55 5 -1 56 6 -1 57 7 -1 58 8 -1 59 9 -1 60 10 -1 61 11 -1 62 12 -1 65 13 -1 66 14 -2 67 15 -2 16 42 2 17 43 2 18 44 2 19 45 2 68 20 -1 21 22 1 21 47 2 22 48 2 23 43 1 23 46 2 24 42 1 24 49 2 25 51 1 25 52 2 26 28 1 26 56 1 27 34 1 27 57 1 28 58 1 29 32 1 29 58 1 30 33 1 30 59 1 31 35 1 31 60 1 32 62 1 33 61 1 34 66 1 35 67 1 36 44 1 36 59 1 37 55 1 37 63 1 38 56 1 38 64 1 39 45 1 40 51 1 65 40 -2 41 53 1 68 41 -2 42 54 1 43 68 1 44 55 1 56 45 -2 46 47 1 46 57 1 47 65 1 48 57 1 48 61 1 49 60 1 49 62 1 50 53 1 50 54 2 51 53 2 52 54 1 52 60 1 58 64 1 59 63 1 61 66 1 62 67 1 63 66 1 64 67 1 65 68 1 36 69 -1', 'C58H74O9', 914.631, 'C', 'hca04_1536_5', 2062, '', '', '1', 1, NULL, NULL),
(2550, '7,8-Dihydroisoxuxuarine H a', '', 'Terpenoids', 'Triterpenoids', 'Celastranes', '[H][C@:8]8%10[CH2:7][CH:6]=[C:5]6[C:10](=[CH:1][C:2](=O)[C@@:3]7(O)O[c:103]5[c:104]([CH3:123])[c:105]4[C:106](=O)[CH:107]=[C:108]1[C@@:109]([CH3:125])([CH2:111][CH2:112][C@:113]3([CH3:127])[C@:114]1([CH3:126])[CH2:115][CH2:116][C@@:117]2([CH3:128])[CH2:122][CH2:121][C@@:120]([CH3:130])([C:129](=O)O[CH3:129001])[CH2:119][C@:118]23[H])[c:110]4[cH:101][c:102]5O[C@@:4]67[CH3:23])[C@:9]8([CH3:25])[CH2:11][CH2:12][C@@:13]%11([CH3:27])[C@:18]9([H])[CH2:19][C@@H:20]([CH3:30])[C:21](=O)[C@@H:22](O)[C@:17]9([CH3:28])[CH2:16][CH2:15][C@:14]%10%11[CH3:26]', '[H][C@]8%10CC=C6C(=CC(=O)[C@@]7(O)Oc5c(C)c4C(=O)C=C1[C@@](C)(CC[C@]3(C)[C@]1(C)CC[C@@]2(C)CC[C@@](C)(C(=O)OC)C[C@]23[H])c4cc5O[C@@]67C)[C@]8(C)CC[C@@]%11(C)[C@]9([H])C[C@@H](C)C(=O)[C@@H](O)[C@]9(C)CC[C@]%10%11C', '[H][C@:41]8%10[CH2:24][CH:134]=[C:134]6[C:170](=[CH:113][C:192](=O)[C@@:91]7(O)O[c:138]5[c:129]([CH3:13])[c:124]4[C:187](=O)[CH:126]=[C:171]1[C@@:40]([CH3:38])([CH2:34][CH2:30][C@:39]3([CH3:19])[C@:45]1([CH3:21])[CH2:29][CH2:36][C@@:31]2([CH3:32])[CH2:35][CH2:30][C@@:41]([CH3:33])([C:179](=O)O[CH3:52])[CH2:31][C@:44]23[H])[c:152]4[cH:111][c:145]5O[C@@:79]67[CH3:23])[C@:37]8([CH3:23])[CH2:31][CH2:30][C@@:40]%11([CH3:19])[C@:45]9([H])[CH2:32][C@@H:41]([CH3:15])[C:214](=O)[C@@H:77](O)[C@:45]9([CH3:25])[CH2:29][CH2:28][C@:40]%10%11[CH3:16]', '70 80 H 13.45 -15.69 H 23.18 -2.84 C:129001 14.68 -22.01 C:123 12.21 -7.98 C:30 24.38 1.92 C:130 17.11 -17.80 C:128 12.23 -17.80 C:125 13.44 -11.47 C:25 19.48 -5.15 C:126 12.23 -13.58 C:23 18.27 -7.27 C:28 24.39 -0.92 C:127 15.89 -15.69 C:27 21.93 -0.94 C:26 21.93 -5.16 O 10.99 -10.11 O 14.63 -3.77 O 17.12 -20.60 O 26.84 0.45 O 26.86 -2.32 O 14.63 -5.20 H 20.73 -3.47 C:1 17.06 -3.76 C:107 12.22 -12.18 C:6 19.48 -6.58 C:101 15.87 -10.08 C:121 14.68 -19.20 C:122 13.45 -18.51 C:116 12.23 -16.40 C:111 15.89 -12.88 C:115 12.23 -14.98 C:11 19.48 -2.34 C:16 24.39 -3.76 C:112 15.89 -14.28 C:12 20.73 -1.63 C:15 23.18 -4.48 C:19 23.18 -0.21 C:119 15.89 -17.10 O 14.68 -20.60 O 17.06 -7.97 O 14.64 -6.59 C:106 12.22 -10.78 C:2 15.83 -4.48 C:129 15.89 -19.90 C:21 25.64 -0.21 C:10 18.29 -4.48 C:5 18.29 -5.88 C:108 13.44 -12.88 C:104 13.42 -8.68 C:102 15.86 -8.67 C:110 14.66 -10.77 C:103 14.65 -7.98 C:105 13.42 -10.09 C:20 24.39 0.50 C:7 20.73 -5.88 C:22 25.64 -1.63 C:120 15.89 -18.51 C:117 13.45 -17.10 C:109 14.67 -12.17 C:9 19.48 -3.76 C:114 13.44 -14.28 C:118 14.68 -16.40 C:18 23.18 -1.63 C:4 17.06 -6.58 C:17 24.39 -2.34 C:113 14.68 -14.98 C:13 21.93 -2.34 C:14 21.93 -3.76 C:3 15.83 -5.88 C:8 20.73 -4.48 62 1 -1 63 2 -1 3 39 1 4 49 1 54 5 -1 57 6 -1 58 7 -1 59 8 -1 60 9 -1 61 10 -1 64 11 -1 65 12 -1 66 13 -2 67 14 -2 68 15 -1 16 42 2 17 43 2 18 44 2 19 45 2 56 20 -1 69 21 -1 70 22 -2 23 43 1 23 46 2 24 42 1 24 48 2 25 47 2 25 55 1 26 50 1 26 51 2 27 28 1 27 57 1 28 58 1 29 31 1 29 58 1 30 34 1 30 59 1 31 61 1 32 35 1 32 60 1 33 36 1 33 65 1 34 66 1 35 67 1 36 68 1 37 54 1 37 63 1 38 57 1 38 62 1 39 44 1 40 50 1 64 40 -2 41 52 1 69 41 -2 42 53 1 43 69 1 57 44 -2 45 54 1 45 56 1 46 47 1 46 60 1 47 64 1 48 59 1 48 61 1 49 52 1 49 53 2 50 52 2 51 53 1 51 59 1 55 70 1 56 65 1 58 62 1 60 70 1 61 66 1 62 66 1 63 65 1 63 67 1 64 69 1 67 68 1 68 70 1', '70 80 H 13.45 -15.69 H 23.18 -2.84 C 14.68 -22.01 C 12.21 -7.98 C 24.38 1.92 C 17.11 -17.80 C 12.23 -17.80 C 13.44 -11.47 C 19.48 -5.15 C 12.23 -13.58 C 18.27 -7.27 C 24.39 -0.92 C 15.89 -15.69 C 21.93 -0.94 C 21.93 -5.16 O 10.99 -10.11 O 14.63 -3.77 O 17.12 -20.60 O 26.84 0.45 O 26.86 -2.32 O 14.63 -5.20 H 20.73 -3.47 C 17.06 -3.76 C 12.22 -12.18 C 19.48 -6.58 C 15.87 -10.08 C 14.68 -19.20 C 13.45 -18.51 C 12.23 -16.40 C 15.89 -12.88 C 12.23 -14.98 C 19.48 -2.34 C 24.39 -3.76 C 15.89 -14.28 C 20.73 -1.63 C 23.18 -4.48 C 23.18 -0.21 C 15.89 -17.10 O 14.68 -20.60 O 17.06 -7.97 O 14.64 -6.59 C 12.22 -10.78 C 15.83 -4.48 C 15.89 -19.90 C 25.64 -0.21 C 18.29 -4.48 C 18.29 -5.88 C 13.44 -12.88 C 13.42 -8.68 C 15.86 -8.67 C 14.66 -10.77 C 14.65 -7.98 C 13.42 -10.09 C 24.39 0.50 C 20.73 -5.88 C 25.64 -1.63 C 15.89 -18.51 C 13.45 -17.10 C 14.67 -12.17 C 19.48 -3.76 C 13.44 -14.28 C 14.68 -16.40 C 23.18 -1.63 C 17.06 -6.58 C 24.39 -2.34 C 14.68 -14.98 C 21.93 -2.34 C 21.93 -3.76 C 15.83 -5.88 C 20.73 -4.48 62 1 -1 63 2 -1 3 39 1 4 49 1 54 5 -1 57 6 -1 58 7 -1 59 8 -1 60 9 -1 61 10 -1 64 11 -1 65 12 -1 66 13 -2 67 14 -2 68 15 -1 16 42 2 17 43 2 18 44 2 19 45 2 56 20 -1 69 21 -1 70 22 -2 23 43 1 23 46 2 24 42 1 24 48 2 25 47 2 25 55 1 26 50 1 26 51 2 27 28 1 27 57 1 28 58 1 29 31 1 29 58 1 30 34 1 30 59 1 31 61 1 32 35 1 32 60 1 33 36 1 33 65 1 34 66 1 35 67 1 36 68 1 37 54 1 37 63 1 38 57 1 38 62 1 39 44 1 40 50 1 64 40 -2 41 52 1 69 41 -2 42 53 1 43 69 1 57 44 -2 45 54 1 45 56 1 46 47 1 46 60 1 47 64 1 48 59 1 48 61 1 49 52 1 49 53 2 50 52 2 51 53 1 51 59 1 55 70 1 56 65 1 58 62 1 60 70 1 61 66 1 62 66 1 63 65 1 63 67 1 64 69 1 67 68 1 68 70 1', '70 80 H 13.45 -15.69 H 23.18 -2.84 C:52 14.68 -22.01 C:13 12.21 -7.98 C:15 24.38 1.92 C:33 17.11 -17.80 C:32 12.23 -17.80 C:38 13.44 -11.47 C:23 19.48 -5.15 C:21 12.23 -13.58 C:23 18.27 -7.27 C:25 24.39 -0.92 C:19 15.89 -15.69 C:19 21.93 -0.94 C:16 21.93 -5.16 O 10.99 -10.11 O 14.63 -3.77 O 17.12 -20.60 O 26.84 0.45 O 26.86 -2.32 O 14.63 -5.20 H 20.73 -3.47 C:113 17.06 -3.76 C:126 12.22 -12.18 C:134 19.48 -6.58 C:111 15.87 -10.08 C:30 14.68 -19.20 C:35 13.45 -18.51 C:36 12.23 -16.40 C:34 15.89 -12.88 C:29 12.23 -14.98 C:31 19.48 -2.34 C:29 24.39 -3.76 C:30 15.89 -14.28 C:30 20.73 -1.63 C:28 23.18 -4.48 C:32 23.18 -0.21 C:31 15.89 -17.10 O 14.68 -20.60 O 17.06 -7.97 O 14.64 -6.59 C:187 12.22 -10.78 C:192 15.83 -4.48 C:179 15.89 -19.90 C:214 25.64 -0.21 C:170 18.29 -4.48 C:134 18.29 -5.88 C:171 13.44 -12.88 C:129 13.42 -8.68 C:145 15.86 -8.67 C:152 14.66 -10.77 C:138 14.65 -7.98 C:124 13.42 -10.09 C:41 24.39 0.50 C:24 20.73 -5.88 C:77 25.64 -1.63 C:41 15.89 -18.51 C:31 13.45 -17.10 C:40 14.67 -12.17 C:37 19.48 -3.76 C:45 13.44 -14.28 C:44 14.68 -16.40 C:45 23.18 -1.63 C:79 17.06 -6.58 C:45 24.39 -2.34 C:39 14.68 -14.98 C:40 21.93 -2.34 C:40 21.93 -3.76 C:91 15.83 -5.88 C:41 20.73 -4.48 62 1 -1 63 2 -1 3 39 1 4 49 1 54 5 -1 57 6 -1 58 7 -1 59 8 -1 60 9 -1 61 10 -1 64 11 -1 65 12 -1 66 13 -2 67 14 -2 68 15 -1 16 42 2 17 43 2 18 44 2 19 45 2 56 20 -1 69 21 -1 70 22 -2 23 43 1 23 46 2 24 42 1 24 48 2 25 47 2 25 55 1 26 50 1 26 51 2 27 28 1 27 57 1 28 58 1 29 31 1 29 58 1 30 34 1 30 59 1 31 61 1 32 35 1 32 60 1 33 36 1 33 65 1 34 66 1 35 67 1 36 68 1 37 54 1 37 63 1 38 57 1 38 62 1 39 44 1 40 50 1 64 40 -2 41 52 1 69 41 -2 42 53 1 43 69 1 57 44 -2 45 54 1 45 56 1 46 47 1 46 60 1 47 64 1 48 59 1 48 61 1 49 52 1 49 53 2 50 52 2 51 53 1 51 59 1 55 70 1 56 65 1 58 62 1 60 70 1 61 66 1 62 66 1 63 65 1 63 67 1 64 69 1 67 68 1 68 70 1', 'C58H76O9', 916.639, 'C', 'hca04_1536_6', 2062, '', '', '1', 1, NULL, NULL),
(2551, '7,8-Dihydroisoxuxuarine Ia ', '', 'Terpenoids', 'Triterpenoids', 'Celastranes', '[H][C@:8]8%10[CH2:7][CH:6]=[C:5]6[C:10](=[CH:1][C:2](=O)[C@@:3]7(O)O[c:103]5[c:104]([CH3:123])[c:105]4[C:106](=O)[CH:107]=[C:108]1[C@@:109]([CH3:125])([CH2:111][CH2:112][C@:113]3([CH3:127])[C@:114]1([CH3:126])[CH2:115][CH2:116][C@@:117]2([CH3:128])[C@H:122](O)[C:121](=O)[C@H:120]([CH3:130])[CH2:119][C@:118]23[H])[c:110]4[cH:101][c:102]5O[C@@:4]67[CH3:23])[C@:9]8([CH3:25])[CH2:11][CH2:12][C@@:13]%11([CH3:27])[C@:18]9([H])[CH2:19][C@:20]([CH3:30])([C:29](=O)O[CH3:29001])[CH2:21][CH2:22][C@:17]9([CH3:28])[CH2:16][CH2:15][C@:14]%10%11[CH3:26]', '[H][C@]8%10CC=C6C(=CC(=O)[C@@]7(O)Oc5c(C)c4C(=O)C=C1[C@@](C)(CC[C@]3(C)[C@]1(C)CC[C@@]2(C)[C@H](O)C(=O)[C@H](C)C[C@]23[H])c4cc5O[C@@]67C)[C@]8(C)CC[C@@]%11(C)[C@]9([H])C[C@](C)(C(=O)OC)CC[C@]9(C)CC[C@]%10%11C', '[H][C@:42]8%10[CH2:24][CH:134]=[C:134]6[C:170](=[CH:113][C:191](=O)[C@@:91]7(O)O[c:138]5[c:130]([CH3:13])[c:123]4[C:187](=O)[CH:126]=[C:170]1[C@@:40]([CH3:39])([CH2:35][CH2:30][C@:40]3([CH3:21])[C@:44]1([CH3:21])[CH2:28][CH2:30][C@@:45]2([CH3:25])[C@H:76](O)[C:214](=O)[C@H:41]([CH3:15])[CH2:30][C@:45]23[H])[c:152]4[cH:110][c:145]5O[C@@:80]67[CH3:23])[C@:37]8([CH3:22])[CH2:32][CH2:29][C@@:40]%11([CH3:17])[C@:45]9([H])[CH2:31][C@:41]([CH3:32])([C:179](=O)O[CH3:52])[CH2:30][CH2:36][C@:30]9([CH3:32])[CH2:36][CH2:28][C@:39]%10%11[CH3:16]', '70 80 H 20.11 -4.49 H 22.56 -3.85 H 12.83 -16.69 C:29001 27.45 0.23 C:123 11.60 -8.99 C:130 16.50 -20.21 C:30 22.58 0.22 C:28 23.79 -1.93 C:125 12.82 -12.48 C:25 18.87 -6.16 C:126 11.62 -14.58 C:23 17.65 -8.28 C:128 11.62 -18.81 C:127 15.27 -16.69 C:26 21.32 -6.17 C:27 21.32 -1.95 O 10.39 -11.12 O 14.01 -4.79 O 25.00 1.63 O 14.07 -21.62 O 11.62 -20.20 O 14.01 -6.21 C:6 18.87 -7.60 C:107 11.61 -13.19 C:1 16.44 -4.78 C:101 15.25 -11.09 C:7 20.11 -6.89 C:21 25.04 -1.21 C:22 25.04 -2.64 C:16 23.79 -4.78 C:111 15.27 -13.88 C:115 11.62 -15.99 C:11 18.87 -3.35 C:116 11.62 -17.40 C:15 22.56 -5.49 C:112 15.27 -15.29 C:12 20.11 -2.64 C:119 15.27 -18.11 C:19 22.56 -1.21 O 26.23 -0.47 O 16.44 -8.98 O 14.02 -7.61 C:106 11.61 -11.79 C:2 15.21 -5.49 C:29 25.01 0.22 C:121 14.06 -20.21 C:5 17.67 -6.89 C:10 17.67 -5.49 C:108 12.82 -13.88 C:104 12.80 -9.70 C:102 15.24 -9.69 C:110 14.04 -11.78 C:103 14.03 -8.99 C:105 12.80 -11.10 C:120 15.27 -19.51 C:122 12.83 -19.51 C:20 23.79 -0.49 C:17 23.79 -3.35 C:109 14.05 -13.18 C:9 18.87 -4.78 C:114 12.82 -15.29 C:8 20.11 -5.49 C:18 22.56 -2.64 C:118 14.06 -17.40 C:4 16.44 -7.60 C:117 12.83 -18.11 C:113 14.06 -15.99 C:14 21.32 -4.78 C:13 21.32 -3.35 C:3 15.21 -6.89 62 1 -2 63 2 -1 64 3 -1 4 40 1 50 5 1 55 6 -1 57 7 -1 58 8 -1 59 9 -1 60 10 -1 61 11 -1 65 12 -1 66 13 -1 67 14 -2 68 15 -1 69 16 -2 17 43 2 18 44 2 19 45 2 20 46 2 56 21 -1 70 22 -1 23 27 1 23 47 2 24 43 1 24 49 2 25 44 1 25 48 2 26 51 1 26 52 2 27 62 1 28 29 1 28 57 1 29 58 1 30 35 1 30 58 1 31 36 1 31 59 1 32 34 1 32 61 1 33 37 1 33 60 1 34 66 1 35 68 1 36 67 1 37 69 1 38 55 1 38 64 1 39 57 1 39 63 1 40 45 1 41 51 1 65 41 -2 42 53 1 70 42 -2 43 54 1 44 70 1 57 45 -2 46 55 1 46 56 1 47 48 1 47 65 1 48 60 1 49 59 1 49 61 1 50 53 1 50 54 2 51 53 2 52 54 1 52 59 1 56 66 1 58 63 1 60 62 1 61 67 1 62 68 1 63 69 1 64 66 1 64 67 1 65 70 1 68 69 1', '70 80 H 20.11 -4.49 H 22.56 -3.85 H 12.83 -16.69 C 27.45 0.23 C 11.60 -8.99 C 16.50 -20.21 C 22.58 0.22 C 23.79 -1.93 C 12.82 -12.48 C 18.87 -6.16 C 11.62 -14.58 C 17.65 -8.28 C 11.62 -18.81 C 15.27 -16.69 C 21.32 -6.17 C 21.32 -1.95 O 10.39 -11.12 O 14.01 -4.79 O 25.00 1.63 O 14.07 -21.62 O 11.62 -20.20 O 14.01 -6.21 C 18.87 -7.60 C 11.61 -13.19 C 16.44 -4.78 C 15.25 -11.09 C 20.11 -6.89 C 25.04 -1.21 C 25.04 -2.64 C 23.79 -4.78 C 15.27 -13.88 C 11.62 -15.99 C 18.87 -3.35 C 11.62 -17.40 C 22.56 -5.49 C 15.27 -15.29 C 20.11 -2.64 C 15.27 -18.11 C 22.56 -1.21 O 26.23 -0.47 O 16.44 -8.98 O 14.02 -7.61 C 11.61 -11.79 C 15.21 -5.49 C 25.01 0.22 C 14.06 -20.21 C 17.67 -6.89 C 17.67 -5.49 C 12.82 -13.88 C 12.80 -9.70 C 15.24 -9.69 C 14.04 -11.78 C 14.03 -8.99 C 12.80 -11.10 C 15.27 -19.51 C 12.83 -19.51 C 23.79 -0.49 C 23.79 -3.35 C 14.05 -13.18 C 18.87 -4.78 C 12.82 -15.29 C 20.11 -5.49 C 22.56 -2.64 C 14.06 -17.40 C 16.44 -7.60 C 12.83 -18.11 C 14.06 -15.99 C 21.32 -4.78 C 21.32 -3.35 C 15.21 -6.89 62 1 -2 63 2 -1 64 3 -1 4 40 1 50 5 1 55 6 -1 57 7 -1 58 8 -1 59 9 -1 60 10 -1 61 11 -1 65 12 -1 66 13 -1 67 14 -2 68 15 -1 69 16 -2 17 43 2 18 44 2 19 45 2 20 46 2 56 21 -1 70 22 -1 23 27 1 23 47 2 24 43 1 24 49 2 25 44 1 25 48 2 26 51 1 26 52 2 27 62 1 28 29 1 28 57 1 29 58 1 30 35 1 30 58 1 31 36 1 31 59 1 32 34 1 32 61 1 33 37 1 33 60 1 34 66 1 35 68 1 36 67 1 37 69 1 38 55 1 38 64 1 39 57 1 39 63 1 40 45 1 41 51 1 65 41 -2 42 53 1 70 42 -2 43 54 1 44 70 1 57 45 -2 46 55 1 46 56 1 47 48 1 47 65 1 48 60 1 49 59 1 49 61 1 50 53 1 50 54 2 51 53 2 52 54 1 52 59 1 56 66 1 58 63 1 60 62 1 61 67 1 62 68 1 63 69 1 64 66 1 64 67 1 65 70 1 68 69 1', '70 80 H 20.11 -4.49 H 22.56 -3.85 H 12.83 -16.69 C:52 27.45 0.23 C:13 11.60 -8.99 C:15 16.50 -20.21 C:32 22.58 0.22 C:32 23.79 -1.93 C:39 12.82 -12.48 C:22 18.87 -6.16 C:21 11.62 -14.58 C:23 17.65 -8.28 C:25 11.62 -18.81 C:21 15.27 -16.69 C:16 21.32 -6.17 C:17 21.32 -1.95 O 10.39 -11.12 O 14.01 -4.79 O 25.00 1.63 O 14.07 -21.62 O 11.62 -20.20 O 14.01 -6.21 C:134 18.87 -7.60 C:126 11.61 -13.19 C:113 16.44 -4.78 C:110 15.25 -11.09 C:24 20.11 -6.89 C:30 25.04 -1.21 C:36 25.04 -2.64 C:36 23.79 -4.78 C:35 15.27 -13.88 C:28 11.62 -15.99 C:32 18.87 -3.35 C:30 11.62 -17.40 C:28 22.56 -5.49 C:30 15.27 -15.29 C:29 20.11 -2.64 C:30 15.27 -18.11 C:31 22.56 -1.21 O 26.23 -0.47 O 16.44 -8.98 O 14.02 -7.61 C:187 11.61 -11.79 C:191 15.21 -5.49 C:179 25.01 0.22 C:214 14.06 -20.21 C:134 17.67 -6.89 C:170 17.67 -5.49 C:170 12.82 -13.88 C:130 12.80 -9.70 C:145 15.24 -9.69 C:152 14.04 -11.78 C:138 14.03 -8.99 C:123 12.80 -11.10 C:41 15.27 -19.51 C:76 12.83 -19.51 C:41 23.79 -0.49 C:30 23.79 -3.35 C:40 14.05 -13.18 C:37 18.87 -4.78 C:44 12.82 -15.29 C:42 20.11 -5.49 C:45 22.56 -2.64 C:45 14.06 -17.40 C:80 16.44 -7.60 C:45 12.83 -18.11 C:40 14.06 -15.99 C:39 21.32 -4.78 C:40 21.32 -3.35 C:91 15.21 -6.89 62 1 -2 63 2 -1 64 3 -1 4 40 1 50 5 1 55 6 -1 57 7 -1 58 8 -1 59 9 -1 60 10 -1 61 11 -1 65 12 -1 66 13 -1 67 14 -2 68 15 -1 69 16 -2 17 43 2 18 44 2 19 45 2 20 46 2 56 21 -1 70 22 -1 23 27 1 23 47 2 24 43 1 24 49 2 25 44 1 25 48 2 26 51 1 26 52 2 27 62 1 28 29 1 28 57 1 29 58 1 30 35 1 30 58 1 31 36 1 31 59 1 32 34 1 32 61 1 33 37 1 33 60 1 34 66 1 35 68 1 36 67 1 37 69 1 38 55 1 38 64 1 39 57 1 39 63 1 40 45 1 41 51 1 65 41 -2 42 53 1 70 42 -2 43 54 1 44 70 1 57 45 -2 46 55 1 46 56 1 47 48 1 47 65 1 48 60 1 49 59 1 49 61 1 50 53 1 50 54 2 51 53 2 52 54 1 52 59 1 56 66 1 58 63 1 60 62 1 61 67 1 62 68 1 63 69 1 64 66 1 64 67 1 65 70 1 68 69 1', 'C58H76O9', 916.639, 'C', 'hca04_1536_7', 2062, '', '', '1', 1, NULL, NULL),
(2552, 'Xuxuarine Ja ', '', 'Terpenoids', 'Triterpenoids', 'Celastranes', '[H][C@@:18]1%11[CH2:19][C@@H:20]([CH3:30])[C:21](=O)[CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]%10([CH3:26])[C:8]9=[CH:7][CH:6]=[C:5]7[C:10](=[CH:1][C:2](=O)[C@@:3]8(O)O[C:102]6=[CH:101][CH:110]2[CH:105]([C:106](=O)[CH:107]=[C:108]3[C@@:109]2([CH3:125])[CH2:111][CH2:112][C@:113]5([CH3:127])[C@:114]3([CH3:126])[CH2:115][CH2:116][C@@:117]4([CH3:128])[CH2:122][C:121](=O)[C@@:120]([CH3:130])([C:129](=O)O[CH3:129001])[CH2:119][C@:118]45[H])[CH:104]([CH3:123])[CH:103]6O[C@@:4]78[CH3:23])[C@:9]9([CH3:25])[CH2:11][CH2:12][C@:13]%10%11[CH3:27]', '[H][C@@]1%11C[C@@H](C)C(=O)C[C@]1(C)CC[C@]%10(C)C9=CC=C7C(=CC(=O)[C@@]8(O)OC6=CC2C(C(=O)C=C3[C@@]2(C)CC[C@]5(C)[C@]3(C)CC[C@@]4(C)CC(=O)[C@@](C)(C(=O)OC)C[C@]45[H])C(C)C6O[C@@]78C)[C@]9(C)CC[C@]%10%11C', '[H][C@@:43]1%11[CH2:32][C@@H:42]([CH3:15])[C:214](=O)[CH2:53][C@:38]1([CH3:33])[CH2:35][CH2:28][C@:44]%10([CH3:22])[C:160]9=[CH:116][CH:127]=[C:130]7[C:174](=[CH:116][C:190](=O)[C@@:92]8(O)O[C:145]6=[CH:111][CH:150]2[CH:125]([C:188](=O)[CH:126]=[C:171]3[C@@:40]2([CH3:38])[CH2:34][CH2:30][C@:39]5([CH3:18])[C@:44]3([CH3:21])[CH2:29][CH2:36][C@@:37]4([CH3:33])[CH2:52][C:209](=O)[C@@:54]([CH3:25])([C:175](=O)O[CH3:53])[CH2:34][C@:44]45[H])[CH:128]([CH3:13])[CH:138]6O[C@@:79]78[CH3:22])[C@:42]9([CH3:36])[CH2:33][CH2:30][C@:39]%10%11[CH3:20]', '69 79 H 26.79 -5.96 H 13.46 -16.70 C:129001 7.37 -13.23 C:30 28.01 -1.21 C:123 20.72 -13.86 C:130 9.80 -14.62 C:25 23.13 -8.26 C:28 28.02 -4.05 C:128 12.26 -18.81 C:125 17.09 -14.58 C:26 25.55 -8.27 C:126 15.89 -16.69 C:23 21.90 -10.37 C:27 25.55 -4.07 C:127 12.24 -14.61 O 19.52 -15.97 O 30.47 -2.67 O 18.27 -6.89 O 8.60 -18.11 O 7.38 -16.03 O 18.27 -8.31 C:6 23.13 -9.69 C:7 24.36 -8.99 C:107 17.10 -15.98 C:1 20.69 -6.88 C:101 17.08 -11.78 C:11 23.13 -5.46 C:16 28.02 -6.88 C:116 13.47 -18.10 C:111 14.66 -13.20 C:15 26.79 -7.59 C:115 14.68 -17.40 C:12 24.36 -4.75 C:112 13.45 -13.90 C:22 29.27 -4.75 C:122 11.05 -18.12 C:19 26.79 -3.34 C:119 11.03 -15.32 O 8.58 -13.93 O 18.28 -9.70 O 20.69 -11.07 C:106 18.31 -15.28 C:21 29.27 -3.34 C:2 19.47 -7.59 C:121 9.82 -17.42 C:129 8.59 -15.33 C:102 18.29 -11.08 C:10 21.92 -7.59 C:5 21.92 -8.99 C:8 24.36 -7.59 C:108 15.88 -15.29 C:20 28.02 -2.62 C:104 19.51 -13.17 C:110 17.08 -13.18 C:103 19.50 -11.77 C:105 18.30 -13.88 C:120 9.81 -16.02 C:9 23.13 -6.88 C:17 28.02 -5.46 C:117 12.26 -17.41 C:109 15.87 -13.89 C:14 25.55 -6.88 C:114 14.67 -16.00 C:18 26.79 -4.75 C:118 12.25 -16.01 C:4 20.69 -9.69 C:13 25.55 -5.46 C:113 13.46 -15.30 C:3 19.47 -8.99 64 1 -1 65 2 -2 3 39 1 52 4 -1 53 5 1 57 6 -2 58 7 -1 59 8 -1 60 9 -2 61 10 -2 62 11 -1 63 12 -2 66 13 -1 67 14 -2 68 15 -1 16 42 2 17 43 2 18 44 2 19 45 2 20 46 2 69 21 -1 22 23 1 22 49 2 23 50 2 24 42 1 24 51 2 25 44 1 25 48 2 26 47 2 26 54 1 27 33 1 27 58 1 28 31 1 28 59 1 29 32 1 29 60 1 30 34 1 30 61 1 31 62 1 32 63 1 33 67 1 34 68 1 35 43 1 35 59 1 36 45 1 36 60 1 37 52 1 37 64 1 38 57 1 38 65 1 39 46 1 40 47 1 69 40 -2 41 55 1 66 41 -2 42 56 1 43 52 1 44 69 1 45 57 1 57 46 -1 47 55 1 48 49 1 48 58 1 49 66 1 50 58 1 50 62 1 51 61 1 51 63 1 53 55 1 53 56 1 54 56 1 54 61 1 59 64 1 60 65 1 62 67 1 63 68 1 64 67 1 65 68 1 66 69 1', '69 79 H 26.79 -5.96 H 13.46 -16.70 C 7.37 -13.23 C 28.01 -1.21 C 20.72 -13.86 C 9.80 -14.62 C 23.13 -8.26 C 28.02 -4.05 C 12.26 -18.81 C 17.09 -14.58 C 25.55 -8.27 C 15.89 -16.69 C 21.90 -10.37 C 25.55 -4.07 C 12.24 -14.61 O 19.52 -15.97 O 30.47 -2.67 O 18.27 -6.89 O 8.60 -18.11 O 7.38 -16.03 O 18.27 -8.31 C 23.13 -9.69 C 24.36 -8.99 C 17.10 -15.98 C 20.69 -6.88 C 17.08 -11.78 C 23.13 -5.46 C 28.02 -6.88 C 13.47 -18.10 C 14.66 -13.20 C 26.79 -7.59 C 14.68 -17.40 C 24.36 -4.75 C 13.45 -13.90 C 29.27 -4.75 C 11.05 -18.12 C 26.79 -3.34 C 11.03 -15.32 O 8.58 -13.93 O 18.28 -9.70 O 20.69 -11.07 C 18.31 -15.28 C 29.27 -3.34 C 19.47 -7.59 C 9.82 -17.42 C 8.59 -15.33 C 18.29 -11.08 C 21.92 -7.59 C 21.92 -8.99 C 24.36 -7.59 C 15.88 -15.29 C 28.02 -2.62 C 19.51 -13.17 C 17.08 -13.18 C 19.50 -11.77 C 18.30 -13.88 C 9.81 -16.02 C 23.13 -6.88 C 28.02 -5.46 C 12.26 -17.41 C 15.87 -13.89 C 25.55 -6.88 C 14.67 -16.00 C 26.79 -4.75 C 12.25 -16.01 C 20.69 -9.69 C 25.55 -5.46 C 13.46 -15.30 C 19.47 -8.99 64 1 -1 65 2 -2 3 39 1 52 4 -1 53 5 1 57 6 -2 58 7 -1 59 8 -1 60 9 -2 61 10 -2 62 11 -1 63 12 -2 66 13 -1 67 14 -2 68 15 -1 16 42 2 17 43 2 18 44 2 19 45 2 20 46 2 69 21 -1 22 23 1 22 49 2 23 50 2 24 42 1 24 51 2 25 44 1 25 48 2 26 47 2 26 54 1 27 33 1 27 58 1 28 31 1 28 59 1 29 32 1 29 60 1 30 34 1 30 61 1 31 62 1 32 63 1 33 67 1 34 68 1 35 43 1 35 59 1 36 45 1 36 60 1 37 52 1 37 64 1 38 57 1 38 65 1 39 46 1 40 47 1 69 40 -2 41 55 1 66 41 -2 42 56 1 43 52 1 44 69 1 45 57 1 57 46 -1 47 55 1 48 49 1 48 58 1 49 66 1 50 58 1 50 62 1 51 61 1 51 63 1 53 55 1 53 56 1 54 56 1 54 61 1 59 64 1 60 65 1 62 67 1 63 68 1 64 67 1 65 68 1 66 69 1', '69 79 H 26.79 -5.96 H 13.46 -16.70 C:53 7.37 -13.23 C:15 28.01 -1.21 C:13 20.72 -13.86 C:25 9.80 -14.62 C:36 23.13 -8.26 C:33 28.02 -4.05 C:33 12.26 -18.81 C:38 17.09 -14.58 C:22 25.55 -8.27 C:21 15.89 -16.69 C:22 21.90 -10.37 C:20 25.55 -4.07 C:18 12.24 -14.61 O 19.52 -15.97 O 30.47 -2.67 O 18.27 -6.89 O 8.60 -18.11 O 7.38 -16.03 O 18.27 -8.31 C:127 23.13 -9.69 C:116 24.36 -8.99 C:126 17.10 -15.98 C:116 20.69 -6.88 C:111 17.08 -11.78 C:33 23.13 -5.46 C:35 28.02 -6.88 C:36 13.47 -18.10 C:34 14.66 -13.20 C:28 26.79 -7.59 C:29 14.68 -17.40 C:30 24.36 -4.75 C:30 13.45 -13.90 C:53 29.27 -4.75 C:52 11.05 -18.12 C:32 26.79 -3.34 C:34 11.03 -15.32 O 8.58 -13.93 O 18.28 -9.70 O 20.69 -11.07 C:188 18.31 -15.28 C:214 29.27 -3.34 C:190 19.47 -7.59 C:209 9.82 -17.42 C:175 8.59 -15.33 C:145 18.29 -11.08 C:174 21.92 -7.59 C:130 21.92 -8.99 C:160 24.36 -7.59 C:171 15.88 -15.29 C:42 28.02 -2.62 C:128 19.51 -13.17 C:150 17.08 -13.18 C:138 19.50 -11.77 C:125 18.30 -13.88 C:54 9.81 -16.02 C:42 23.13 -6.88 C:38 28.02 -5.46 C:37 12.26 -17.41 C:40 15.87 -13.89 C:44 25.55 -6.88 C:44 14.67 -16.00 C:43 26.79 -4.75 C:44 12.25 -16.01 C:79 20.69 -9.69 C:39 25.55 -5.46 C:39 13.46 -15.30 C:92 19.47 -8.99 64 1 -1 65 2 -2 3 39 1 52 4 -1 53 5 1 57 6 -2 58 7 -1 59 8 -1 60 9 -2 61 10 -2 62 11 -1 63 12 -2 66 13 -1 67 14 -2 68 15 -1 16 42 2 17 43 2 18 44 2 19 45 2 20 46 2 69 21 -1 22 23 1 22 49 2 23 50 2 24 42 1 24 51 2 25 44 1 25 48 2 26 47 2 26 54 1 27 33 1 27 58 1 28 31 1 28 59 1 29 32 1 29 60 1 30 34 1 30 61 1 31 62 1 32 63 1 33 67 1 34 68 1 35 43 1 35 59 1 36 45 1 36 60 1 37 52 1 37 64 1 38 57 1 38 65 1 39 46 1 40 47 1 69 40 -2 41 55 1 66 41 -2 42 56 1 43 52 1 44 69 1 45 57 1 57 46 -1 47 55 1 48 49 1 48 58 1 49 66 1 50 58 1 50 62 1 51 61 1 51 63 1 53 55 1 53 56 1 54 56 1 54 61 1 59 64 1 60 65 1 62 67 1 63 68 1 64 67 1 65 68 1 66 69 1', 'C58H76O9', 916.631, 'C', 'hca04_1536_8', 2062, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(2554, 'Paeonenoide A', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:5]67[CH2:6][CH2:7][C@:8]4([CH3:26])[C@:9]([H])([C@@H:11]1O[C@@H:12]1[C@:13]35O[C:28](=O)[C@@:17]2([CH2:22][CH2:21][C:20](=[CH2:29])[CH2:19][C@:18]23[H])[CH2:16][CH2:15][C@@:14]45[CH3:27])[C@@:10]6([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@@:4]7(O)[CH2:23]O', '[H][C@@]67CC[C@]4(C)[C@]([H])([C@@H]1O[C@@H]1[C@]35OC(=O)[C@@]2(CCC(=C)C[C@]23[H])CC[C@@]45C)[C@@]6(C)CC[C@H](O)[C@@]7(O)CO', '[H][C@@:49]67[CH2:18][CH2:31][C@:41]4([CH3:19])[C@:50]([H])([C@@H:53]1O[C@@H:57]1[C@:87]35O[C:179](=O)[C@@:44]2([CH2:30][CH2:32][C:146](=[CH2:110])[CH2:35][C@:55]23[H])[CH2:22][CH2:26][C@@:42]45[CH3:20])[C@@:37]6([CH3:17])[CH2:38][CH2:27][C@H:75](O)[C@@:74]7(O)[CH2:68]O', '37 43 H 13.03 -14.49 H 17.14 -8.75 H 14.31 -12.29 C:29 19.14 -5.69 C:25 13.03 -10.59 C:26 15.52 -10.59 C:27 16.75 -12.73 O 21.72 -10.82 O 11.83 -16.55 O 9.45 -14.17 O 11.05 -15.30 C:21 20.37 -7.79 C:2 10.63 -12.00 C:23 12.52 -15.36 C:22 20.37 -9.21 C:1 11.81 -11.28 C:6 14.28 -14.13 C:7 15.51 -13.43 C:15 17.94 -12.00 C:16 19.15 -11.28 C:19 17.94 -7.79 O 14.31 -8.51 O 17.93 -10.56 C:20 19.15 -7.07 C:28 20.36 -10.57 C:3 10.63 -13.43 C:11 14.28 -9.89 C:12 15.51 -9.21 C:5 13.03 -13.43 C:18 17.94 -9.21 C:9 14.28 -11.28 C:10 13.03 -12.00 C:8 15.51 -12.00 C:14 16.73 -11.28 C:17 19.15 -9.89 C:4 11.81 -14.13 C:13 16.73 -9.89 29 1 -2 30 2 -1 31 3 -2 4 24 2 32 5 -1 33 6 -1 34 7 -2 8 25 2 9 14 1 26 10 -1 36 11 -1 12 15 1 12 24 1 13 16 1 13 26 1 36 14 -2 15 35 1 16 32 1 17 18 1 17 29 1 18 33 1 19 20 1 19 34 1 20 35 1 21 24 1 21 30 1 27 22 -2 28 22 -2 23 25 1 37 23 -1 35 25 -1 26 36 1 27 28 1 27 31 1 28 37 1 29 32 1 29 36 1 30 35 1 30 37 1 31 32 1 31 33 1 33 34 1 34 37 1', '37 43 H 13.03 -14.49 H 17.14 -8.75 H 14.31 -12.29 C 19.14 -5.69 C 13.03 -10.59 C 15.52 -10.59 C 16.75 -12.73 O 21.72 -10.82 O 11.83 -16.55 O 9.45 -14.17 O 11.05 -15.30 C 20.37 -7.79 C 10.63 -12.00 C 12.52 -15.36 C 20.37 -9.21 C 11.81 -11.28 C 14.28 -14.13 C 15.51 -13.43 C 17.94 -12.00 C 19.15 -11.28 C 17.94 -7.79 O 14.31 -8.51 O 17.93 -10.56 C 19.15 -7.07 C 20.36 -10.57 C 10.63 -13.43 C 14.28 -9.89 C 15.51 -9.21 C 13.03 -13.43 C 17.94 -9.21 C 14.28 -11.28 C 13.03 -12.00 C 15.51 -12.00 C 16.73 -11.28 C 19.15 -9.89 C 11.81 -14.13 C 16.73 -9.89 29 1 -2 30 2 -1 31 3 -2 4 24 2 32 5 -1 33 6 -1 34 7 -2 8 25 2 9 14 1 26 10 -1 36 11 -1 12 15 1 12 24 1 13 16 1 13 26 1 36 14 -2 15 35 1 16 32 1 17 18 1 17 29 1 18 33 1 19 20 1 19 34 1 20 35 1 21 24 1 21 30 1 27 22 -2 28 22 -2 23 25 1 37 23 -1 35 25 -1 26 36 1 27 28 1 27 31 1 28 37 1 29 32 1 29 36 1 30 35 1 30 37 1 31 32 1 31 33 1 33 34 1 34 37 1', '37 43 H 13.03 -14.49 H 17.14 -8.75 H 14.31 -12.29 C:110 19.14 -5.69 C:17 13.03 -10.59 C:19 15.52 -10.59 C:20 16.75 -12.73 O 21.72 -10.82 O 11.83 -16.55 O 9.45 -14.17 O 11.05 -15.30 C:32 20.37 -7.79 C:27 10.63 -12.00 C:68 12.52 -15.36 C:30 20.37 -9.21 C:38 11.81 -11.28 C:18 14.28 -14.13 C:31 15.51 -13.43 C:26 17.94 -12.00 C:22 19.15 -11.28 C:35 17.94 -7.79 O 14.31 -8.51 O 17.93 -10.56 C:146 19.15 -7.07 C:179 20.36 -10.57 C:75 10.63 -13.43 C:53 14.28 -9.89 C:57 15.51 -9.21 C:49 13.03 -13.43 C:55 17.94 -9.21 C:50 14.28 -11.28 C:37 13.03 -12.00 C:41 15.51 -12.00 C:42 16.73 -11.28 C:44 19.15 -9.89 C:74 11.81 -14.13 C:87 16.73 -9.89 29 1 -2 30 2 -1 31 3 -2 4 24 2 32 5 -1 33 6 -1 34 7 -2 8 25 2 9 14 1 26 10 -1 36 11 -1 12 15 1 12 24 1 13 16 1 13 26 1 36 14 -2 15 35 1 16 32 1 17 18 1 17 29 1 18 33 1 19 20 1 19 34 1 20 35 1 21 24 1 21 30 1 27 22 -2 28 22 -2 23 25 1 37 23 -1 35 25 -1 26 36 1 27 28 1 27 31 1 28 37 1 29 32 1 29 36 1 30 35 1 30 37 1 31 32 1 31 33 1 33 34 1 34 37 1', 'C28H40O6', 472.32, 'C', 'hca05_259_1', 2465, '', '', '1', 1, NULL, NULL),
(2555, 'Paeonenoide B', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH:12]=[C:13]2[C@:18]1([H])[CH2:19][C:20](=[CH2:29])[CH2:21][CH2:22][C@:17]1([C:28](=O)O)[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C:4]5=[CH2:23]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC=C2[C@]1([H])CC(=C)CC[C@]1(C(=O)O)CC[C@]23C)[C@@]4(C)CC[C@H](O)C5=C', '[H][C@@:51]45[CH2:17][CH2:33][C@:39]3([CH3:17])[C@:48]([H])([CH2:24][CH:123]=[C:144]2[C@:48]1([H])[CH2:42][C:149](=[CH2:107])[CH2:38][CH2:31][C@:47]1([C:180](=O)O)[CH2:24][CH2:28][C@:42]23[CH3:26])[C@@:37]4([CH3:16])[CH2:38][CH2:28][C@H:73](O)[C:155]5=[CH2:103]', '34 38 H 13.07 -15.08 H 18.05 -11.00 H 14.38 -12.85 C:29 19.27 -6.17 C:23 11.81 -16.11 C:27 16.84 -13.29 C:25 13.07 -11.13 C:26 15.59 -11.13 O 21.72 -10.39 O 20.51 -12.50 O 9.46 -14.75 C:12 15.58 -9.73 C:21 20.53 -8.30 C:11 14.35 -10.42 C:2 10.64 -12.56 C:22 20.53 -9.73 C:6 14.35 -14.71 C:1 11.84 -11.83 C:15 18.05 -12.56 C:7 15.58 -14.01 C:16 19.28 -11.83 C:19 18.05 -8.30 C:20 19.27 -7.57 C:4 11.81 -14.71 C:28 20.51 -11.10 C:13 16.82 -10.42 C:3 10.64 -14.01 C:5 13.07 -14.01 C:18 18.05 -9.73 C:9 14.35 -11.83 C:14 16.82 -11.83 C:10 13.07 -12.56 C:8 15.58 -12.56 C:17 19.28 -10.42 28 1 -2 29 2 -1 30 3 -2 4 23 2 5 24 2 31 6 -2 32 7 -1 33 8 -1 9 25 2 10 25 1 27 11 -1 12 14 1 12 26 2 13 16 1 13 23 1 14 30 1 15 18 1 15 27 1 16 34 1 17 20 1 17 28 1 18 32 1 19 21 1 19 31 1 20 33 1 21 34 1 22 23 1 22 29 1 24 27 1 24 28 1 34 25 -1 26 29 1 26 31 1 28 32 1 29 34 1 30 32 1 30 33 1 31 33 1', '34 38 H 13.07 -15.08 H 18.05 -11.00 H 14.38 -12.85 C 19.27 -6.17 C 11.81 -16.11 C 16.84 -13.29 C 13.07 -11.13 C 15.59 -11.13 O 21.72 -10.39 O 20.51 -12.50 O 9.46 -14.75 C 15.58 -9.73 C 20.53 -8.30 C 14.35 -10.42 C 10.64 -12.56 C 20.53 -9.73 C 14.35 -14.71 C 11.84 -11.83 C 18.05 -12.56 C 15.58 -14.01 C 19.28 -11.83 C 18.05 -8.30 C 19.27 -7.57 C 11.81 -14.71 C 20.51 -11.10 C 16.82 -10.42 C 10.64 -14.01 C 13.07 -14.01 C 18.05 -9.73 C 14.35 -11.83 C 16.82 -11.83 C 13.07 -12.56 C 15.58 -12.56 C 19.28 -10.42 28 1 -2 29 2 -1 30 3 -2 4 23 2 5 24 2 31 6 -2 32 7 -1 33 8 -1 9 25 2 10 25 1 27 11 -1 12 14 1 12 26 2 13 16 1 13 23 1 14 30 1 15 18 1 15 27 1 16 34 1 17 20 1 17 28 1 18 32 1 19 21 1 19 31 1 20 33 1 21 34 1 22 23 1 22 29 1 24 27 1 24 28 1 34 25 -1 26 29 1 26 31 1 28 32 1 29 34 1 30 32 1 30 33 1 31 33 1', '34 38 H 13.07 -15.08 H 18.05 -11.00 H 14.38 -12.85 C:107 19.27 -6.17 C:103 11.81 -16.11 C:26 16.84 -13.29 C:16 13.07 -11.13 C:17 15.59 -11.13 O 21.72 -10.39 O 20.51 -12.50 O 9.46 -14.75 C:123 15.58 -9.73 C:38 20.53 -8.30 C:24 14.35 -10.42 C:28 10.64 -12.56 C:31 20.53 -9.73 C:17 14.35 -14.71 C:38 11.84 -11.83 C:28 18.05 -12.56 C:33 15.58 -14.01 C:24 19.28 -11.83 C:42 18.05 -8.30 C:149 19.27 -7.57 C:155 11.81 -14.71 C:180 20.51 -11.10 C:144 16.82 -10.42 C:73 10.64 -14.01 C:51 13.07 -14.01 C:48 18.05 -9.73 C:48 14.35 -11.83 C:42 16.82 -11.83 C:37 13.07 -12.56 C:39 15.58 -12.56 C:47 19.28 -10.42 28 1 -2 29 2 -1 30 3 -2 4 23 2 5 24 2 31 6 -2 32 7 -1 33 8 -1 9 25 2 10 25 1 27 11 -1 12 14 1 12 26 2 13 16 1 13 23 1 14 30 1 15 18 1 15 27 1 16 34 1 17 20 1 17 28 1 18 32 1 19 21 1 19 31 1 20 33 1 21 34 1 22 23 1 22 29 1 24 27 1 24 28 1 34 25 -1 26 29 1 26 31 1 28 32 1 29 34 1 30 32 1 30 33 1 31 33 1', 'C28H40O3', 424.322, 'P', 'hca05_259_2', 2465, '', '', '1', 1, NULL, NULL),
(2556, 'Paeonenoide', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C:20](=[CH2:29])[CH2:21][CH2:22][C@:17]1([C:28](=O)O)[CH2:16][CH2:15][C@:14]5([CH3:27])[C:13]2=[CH:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@:4]([CH3:23])(O)[C@:5]3([H])[CH2:6][CH2:7][C@:8]45[CH3:26]', '[H][C@@]12CC(=C)CC[C@]1(C(=O)O)CC[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CC[C@H](O)[C@](C)(O)[C@]3([H])CC[C@]45C', '[H][C@@:48]12[CH2:42][C:149](=[CH2:107])[CH2:38][CH2:30][C@:47]1([C:179](=O)O)[CH2:24][CH2:29][C@:42]5([CH3:26])[C:144]2=[CH:123][CH2:24][C@:48]4([H])[C@@:38]3([CH3:15])[CH2:39][CH2:28][C@H:80](O)[C@:75]([CH3:18])(O)[C@:56]3([H])[CH2:18][CH2:33][C@:40]45[CH3:17]', '35 39 H 17.32 -8.00 H 13.65 -9.87 H 12.35 -12.07 C:29 18.54 -3.18 O 19.78 -9.53 C:23 11.84 -12.94 C:27 16.11 -10.30 C:25 12.35 -8.13 C:26 14.87 -8.13 O 20.97 -7.39 O 8.76 -11.75 O 10.36 -12.89 C:12 14.86 -6.73 C:21 19.79 -5.29 C:11 13.62 -7.42 C:2 9.94 -9.58 C:22 19.79 -6.73 C:1 11.13 -8.84 C:6 13.62 -11.70 C:15 17.32 -9.58 C:7 14.86 -11.01 C:16 18.55 -8.84 C:19 17.32 -5.29 C:20 18.55 -4.56 C:28 19.77 -8.11 C:13 16.09 -7.42 C:3 9.94 -11.01 C:18 17.32 -6.73 C:9 13.62 -8.84 C:5 12.35 -11.01 C:4 11.13 -11.70 C:14 16.09 -8.84 C:10 12.35 -9.58 C:8 14.86 -9.58 C:17 18.55 -7.42 28 1 -1 29 2 -2 30 3 -2 4 24 2 5 25 1 31 6 -2 32 7 -2 33 8 -1 34 9 -1 10 25 2 27 11 -1 31 12 -1 13 15 1 13 26 2 14 17 1 14 24 1 15 29 1 16 18 1 16 27 1 17 35 1 18 33 1 19 21 1 19 30 1 20 22 1 20 32 1 21 34 1 22 35 1 23 24 1 23 28 1 35 25 -1 26 28 1 26 32 1 27 31 1 28 35 1 29 33 1 29 34 1 30 31 1 30 33 1 32 34 1', '35 39 H 17.32 -8.00 H 13.65 -9.87 H 12.35 -12.07 C 18.54 -3.18 O 19.78 -9.53 C 11.84 -12.94 C 16.11 -10.30 C 12.35 -8.13 C 14.87 -8.13 O 20.97 -7.39 O 8.76 -11.75 O 10.36 -12.89 C 14.86 -6.73 C 19.79 -5.29 C 13.62 -7.42 C 9.94 -9.58 C 19.79 -6.73 C 11.13 -8.84 C 13.62 -11.70 C 17.32 -9.58 C 14.86 -11.01 C 18.55 -8.84 C 17.32 -5.29 C 18.55 -4.56 C 19.77 -8.11 C 16.09 -7.42 C 9.94 -11.01 C 17.32 -6.73 C 13.62 -8.84 C 12.35 -11.01 C 11.13 -11.70 C 16.09 -8.84 C 12.35 -9.58 C 14.86 -9.58 C 18.55 -7.42 28 1 -1 29 2 -2 30 3 -2 4 24 2 5 25 1 31 6 -2 32 7 -2 33 8 -1 34 9 -1 10 25 2 27 11 -1 31 12 -1 13 15 1 13 26 2 14 17 1 14 24 1 15 29 1 16 18 1 16 27 1 17 35 1 18 33 1 19 21 1 19 30 1 20 22 1 20 32 1 21 34 1 22 35 1 23 24 1 23 28 1 35 25 -1 26 28 1 26 32 1 27 31 1 28 35 1 29 33 1 29 34 1 30 31 1 30 33 1 32 34 1', '35 39 H 17.32 -8.00 H 13.65 -9.87 H 12.35 -12.07 C:107 18.54 -3.18 O 19.78 -9.53 C:18 11.84 -12.94 C:26 16.11 -10.30 C:15 12.35 -8.13 C:17 14.87 -8.13 O 20.97 -7.39 O 8.76 -11.75 O 10.36 -12.89 C:123 14.86 -6.73 C:38 19.79 -5.29 C:24 13.62 -7.42 C:28 9.94 -9.58 C:30 19.79 -6.73 C:39 11.13 -8.84 C:18 13.62 -11.70 C:29 17.32 -9.58 C:33 14.86 -11.01 C:24 18.55 -8.84 C:42 17.32 -5.29 C:149 18.55 -4.56 C:179 19.77 -8.11 C:144 16.09 -7.42 C:80 9.94 -11.01 C:48 17.32 -6.73 C:48 13.62 -8.84 C:56 12.35 -11.01 C:75 11.13 -11.70 C:42 16.09 -8.84 C:38 12.35 -9.58 C:40 14.86 -9.58 C:47 18.55 -7.42 28 1 -1 29 2 -2 30 3 -2 4 24 2 5 25 1 31 6 -2 32 7 -2 33 8 -1 34 9 -1 10 25 2 27 11 -1 31 12 -1 13 15 1 13 26 2 14 17 1 14 24 1 15 29 1 16 18 1 16 27 1 17 35 1 18 33 1 19 21 1 19 30 1 20 22 1 20 32 1 21 34 1 22 35 1 23 24 1 23 28 1 35 25 -1 26 28 1 26 32 1 27 31 1 28 35 1 29 33 1 29 34 1 30 31 1 30 33 1 32 34 1', 'C28H42O4', 442.321, 'P', 'hca05_259_3', 2465, '', '', '1', 1, NULL, NULL),
(2557, '', '(3b,4b.11a.12a.13b)-11,12-Epoxy-4,13-dihydroxy-3.23-(isopropylidenedioxy)-24.30-dinorolean-20(29)-en-28-oic Acid 28,13-Lactone', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:5]68[CH2:6][CH2:7][C@:8]4([CH3:26])[C@:9]([H])([C@@H:11]1O[C@@H:12]1[C@:13]35O[C:28](=O)[C@@:17]2([CH2:22][CH2:21][C:20](=[CH2:29])[CH2:19][C@:18]23[H])[CH2:16][CH2:15][C@@:14]45[CH3:27])[C@@:10]6([CH3:25])[CH2:1][CH2:2][C@@H:3]7O[C:3001]([CH3:3102])([CH3:3101])O[CH2:23][C@:4]78O', '[H][C@@]68CC[C@]4(C)[C@]([H])([C@@H]1O[C@@H]1[C@]35OC(=O)[C@@]2(CCC(=C)C[C@]23[H])CC[C@@]45C)[C@@]6(C)CC[C@@H]7OC(C)(C)OC[C@]78O', '[H][C@@:49]68[CH2:17][CH2:31][C@:41]4([CH3:19])[C@:50]([H])([C@@H:53]1O[C@@H:57]1[C@:87]35O[C:179](=O)[C@@:44]2([CH2:30][CH2:32][C:146](=[CH2:110])[CH2:35][C@:55]23[H])[CH2:22][CH2:27][C@@:42]45[CH3:20])[C@@:37]6([CH3:18])[CH2:38][CH2:23][C@@H:75]7O[C:99]([CH3:19])([CH3:30])O[CH2:69][C@:68]78O', '40 47 H 12.96 -11.23 H 16.63 -5.33 H 14.23 -9.05 C:29 19.03 -2.50 C:3101 8.12 -12.93 C:3102 9.33 -13.64 C:25 12.96 -7.36 C:26 15.43 -7.36 C:27 16.64 -9.48 O 21.57 -7.59 O 12.46 -12.09 C:21 20.24 -4.58 C:2 10.58 -8.76 C:22 20.24 -6.00 C:1 11.75 -8.05 C:6 14.20 -10.87 C:7 15.42 -10.18 C:15 17.84 -8.76 C:16 19.04 -8.05 C:23 11.76 -12.28 C:19 17.84 -4.58 O 10.54 -12.96 O 14.23 -5.30 O 17.83 -7.33 O 9.35 -10.85 C:20 19.04 -3.87 C:28 20.23 -7.34 C:3 10.58 -10.18 C:11 14.20 -6.68 C:12 15.42 -6.00 C:3001 9.34 -12.25 C:5 12.96 -10.18 C:18 17.84 -6.00 C:9 14.20 -8.05 C:10 12.96 -8.76 C:8 15.42 -8.76 C:14 16.62 -8.05 C:17 19.04 -6.68 C:4 11.75 -10.87 C:13 16.62 -6.68 32 1 -2 33 2 -1 34 3 -2 4 26 2 5 31 1 6 31 1 35 7 -1 36 8 -1 37 9 -2 10 27 2 39 11 -1 12 14 1 12 26 1 13 15 1 13 28 1 14 38 1 15 35 1 16 17 1 16 32 1 17 36 1 18 19 1 18 37 1 19 38 1 20 22 1 39 20 -2 21 26 1 21 33 1 22 31 1 29 23 -2 30 23 -2 24 27 1 40 24 -1 28 25 -1 25 31 1 38 27 -1 28 39 1 29 30 1 29 34 1 30 40 1 32 35 1 32 39 1 33 38 1 33 40 1 34 35 1 34 36 1 36 37 1 37 40 1', '40 47 H 12.96 -11.23 H 16.63 -5.33 H 14.23 -9.05 C 19.03 -2.50 C 8.12 -12.93 C 9.33 -13.64 C 12.96 -7.36 C 15.43 -7.36 C 16.64 -9.48 O 21.57 -7.59 O 12.46 -12.09 C 20.24 -4.58 C 10.58 -8.76 C 20.24 -6.00 C 11.75 -8.05 C 14.20 -10.87 C 15.42 -10.18 C 17.84 -8.76 C 19.04 -8.05 C 11.76 -12.28 C 17.84 -4.58 O 10.54 -12.96 O 14.23 -5.30 O 17.83 -7.33 O 9.35 -10.85 C 19.04 -3.87 C 20.23 -7.34 C 10.58 -10.18 C 14.20 -6.68 C 15.42 -6.00 C 9.34 -12.25 C 12.96 -10.18 C 17.84 -6.00 C 14.20 -8.05 C 12.96 -8.76 C 15.42 -8.76 C 16.62 -8.05 C 19.04 -6.68 C 11.75 -10.87 C 16.62 -6.68 32 1 -2 33 2 -1 34 3 -2 4 26 2 5 31 1 6 31 1 35 7 -1 36 8 -1 37 9 -2 10 27 2 39 11 -1 12 14 1 12 26 1 13 15 1 13 28 1 14 38 1 15 35 1 16 17 1 16 32 1 17 36 1 18 19 1 18 37 1 19 38 1 20 22 1 39 20 -2 21 26 1 21 33 1 22 31 1 29 23 -2 30 23 -2 24 27 1 40 24 -1 28 25 -1 25 31 1 38 27 -1 28 39 1 29 30 1 29 34 1 30 40 1 32 35 1 32 39 1 33 38 1 33 40 1 34 35 1 34 36 1 36 37 1 37 40 1', '40 47 H 12.96 -11.23 H 16.63 -5.33 H 14.23 -9.05 C:110 19.03 -2.50 C:30 8.12 -12.93 C:19 9.33 -13.64 C:18 12.96 -7.36 C:19 15.43 -7.36 C:20 16.64 -9.48 O 21.57 -7.59 O 12.46 -12.09 C:32 20.24 -4.58 C:23 10.58 -8.76 C:30 20.24 -6.00 C:38 11.75 -8.05 C:17 14.20 -10.87 C:31 15.42 -10.18 C:27 17.84 -8.76 C:22 19.04 -8.05 C:69 11.76 -12.28 C:35 17.84 -4.58 O 10.54 -12.96 O 14.23 -5.30 O 17.83 -7.33 O 9.35 -10.85 C:146 19.04 -3.87 C:179 20.23 -7.34 C:75 10.58 -10.18 C:53 14.20 -6.68 C:57 15.42 -6.00 C:99 9.34 -12.25 C:49 12.96 -10.18 C:55 17.84 -6.00 C:50 14.20 -8.05 C:37 12.96 -8.76 C:41 15.42 -8.76 C:42 16.62 -8.05 C:44 19.04 -6.68 C:68 11.75 -10.87 C:87 16.62 -6.68 32 1 -2 33 2 -1 34 3 -2 4 26 2 5 31 1 6 31 1 35 7 -1 36 8 -1 37 9 -2 10 27 2 39 11 -1 12 14 1 12 26 1 13 15 1 13 28 1 14 38 1 15 35 1 16 17 1 16 32 1 17 36 1 18 19 1 18 37 1 19 38 1 20 22 1 39 20 -2 21 26 1 21 33 1 22 31 1 29 23 -2 30 23 -2 24 27 1 40 24 -1 28 25 -1 25 31 1 38 27 -1 28 39 1 29 30 1 29 34 1 30 40 1 32 35 1 32 39 1 33 38 1 33 40 1 34 35 1 34 36 1 36 37 1 37 40 1', 'C31H44O6', 512.352, 'C', 'hca05_259_4', 2465, '', '', '1', 1, NULL, NULL),
(2558, '', '(3b,4b.11a.12a.13b)-11,12-Epoxy-4,13-dihydroxy-4.23-(isopropylidenedioxy)-24.30-dinorolean-20(29)-en-28-oic Acid 28,13-Lactone', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:5]67[CH2:6][CH2:7][C@:8]4([CH3:26])[C@:9]([H])([C@@H:11]1O[C@@H:12]1[C@:13]35O[C:28](=O)[C@@:17]2([CH2:22][CH2:21][C:20](=[CH2:29])[CH2:19][C@:18]23[H])[CH2:16][CH2:15][C@@:14]45[CH3:27])[C@@:10]6([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@@:4]78[CH2:23]O[C:4001]([CH3:4101])([CH3:4102])O8', '[H][C@@]67CC[C@]4(C)[C@]([H])([C@@H]1O[C@@H]1[C@]35OC(=O)[C@@]2(CCC(=C)C[C@]23[H])CC[C@@]45C)[C@@]6(C)CC[C@H](O)[C@@]78COC(C)(C)O8', '[H][C@@:52]67[CH2:19][CH2:31][C@:41]4([CH3:19])[C@:50]([H])([C@@H:53]1O[C@@H:57]1[C@:87]35O[C:178](=O)[C@@:44]2([CH2:30][CH2:32][C:146](=[CH2:110])[CH2:35][C@:55]23[H])[CH2:22][CH2:28][C@@:41]45[CH3:20])[C@@:37]6([CH3:16])[CH2:38][CH2:27][C@H:71](O)[C@@:85]78[CH2:70]O[C:111]([CH3:27])([CH3:27])O8', '40 47 H 12.28 -10.90 H 15.95 -4.99 H 13.55 -8.72 C:29 18.36 -2.16 C:25 12.28 -7.02 C:26 14.75 -7.02 C:27 15.96 -9.16 O 20.90 -7.25 C:21 19.57 -4.24 C:2 9.91 -8.43 C:22 19.57 -5.66 C:1 11.07 -7.71 C:6 13.52 -10.54 C:7 14.74 -9.86 C:15 17.16 -8.43 C:16 18.37 -7.71 C:19 17.16 -4.24 O 13.55 -4.96 O 17.15 -6.99 C:20 18.37 -3.53 C:28 19.56 -7.00 C:3 9.91 -9.86 C:11 13.52 -6.34 C:12 14.74 -5.66 C:5 12.28 -9.86 C:18 17.16 -5.66 C:9 13.52 -7.71 C:4 11.07 -10.54 C:10 12.28 -8.43 C:8 14.74 -8.43 C:14 15.94 -7.71 C:17 18.37 -6.34 C:13 15.94 -6.34 O 8.73 -10.59 O 9.87 -11.23 C:4001 10.14 -12.60 O 11.53 -12.76 C:23 12.11 -11.48 C:4102 10.42 -13.97 C:4101 8.76 -12.45 25 1 -2 26 2 -1 27 3 -2 4 20 2 29 5 -1 30 6 -1 31 7 -2 8 21 2 9 11 1 9 20 1 10 12 1 10 22 1 11 32 1 12 29 1 13 14 1 13 25 1 14 30 1 15 16 1 15 31 1 16 32 1 17 20 1 17 26 1 23 18 -2 24 18 -2 19 21 1 33 19 -1 32 21 -1 22 28 1 23 24 1 23 27 1 24 33 1 25 28 1 25 29 1 26 32 1 26 33 1 27 29 1 27 30 1 30 31 1 31 33 1 22 34 -1 28 35 -1 36 37 1 37 38 1 28 38 -2 35 36 1 36 39 1 36 40 1', '40 47 H 12.28 -10.90 H 15.95 -4.99 H 13.55 -8.72 C 18.36 -2.16 C 12.28 -7.02 C 14.75 -7.02 C 15.96 -9.16 O 20.90 -7.25 C 19.57 -4.24 C 9.91 -8.43 C 19.57 -5.66 C 11.07 -7.71 C 13.52 -10.54 C 14.74 -9.86 C 17.16 -8.43 C 18.37 -7.71 C 17.16 -4.24 O 13.55 -4.96 O 17.15 -6.99 C 18.37 -3.53 C 19.56 -7.00 C 9.91 -9.86 C 13.52 -6.34 C 14.74 -5.66 C 12.28 -9.86 C 17.16 -5.66 C 13.52 -7.71 C 11.07 -10.54 C 12.28 -8.43 C 14.74 -8.43 C 15.94 -7.71 C 18.37 -6.34 C 15.94 -6.34 O 8.73 -10.59 O 9.87 -11.23 C 10.14 -12.60 O 11.53 -12.76 C 12.11 -11.48 C 10.42 -13.97 C 8.76 -12.45 25 1 -2 26 2 -1 27 3 -2 4 20 2 29 5 -1 30 6 -1 31 7 -2 8 21 2 9 11 1 9 20 1 10 12 1 10 22 1 11 32 1 12 29 1 13 14 1 13 25 1 14 30 1 15 16 1 15 31 1 16 32 1 17 20 1 17 26 1 23 18 -2 24 18 -2 19 21 1 33 19 -1 32 21 -1 22 28 1 23 24 1 23 27 1 24 33 1 25 28 1 25 29 1 26 32 1 26 33 1 27 29 1 27 30 1 30 31 1 31 33 1 22 34 -1 28 35 -1 36 37 1 37 38 1 28 38 -2 35 36 1 36 39 1 36 40 1', '40 47 H 12.28 -10.90 H 15.95 -4.99 H 13.55 -8.72 C:110 18.36 -2.16 C:16 12.28 -7.02 C:19 14.75 -7.02 C:20 15.96 -9.16 O 20.90 -7.25 C:32 19.57 -4.24 C:27 9.91 -8.43 C:30 19.57 -5.66 C:38 11.07 -7.71 C:19 13.52 -10.54 C:31 14.74 -9.86 C:28 17.16 -8.43 C:22 18.37 -7.71 C:35 17.16 -4.24 O 13.55 -4.96 O 17.15 -6.99 C:146 18.37 -3.53 C:178 19.56 -7.00 C:71 9.91 -9.86 C:53 13.52 -6.34 C:57 14.74 -5.66 C:52 12.28 -9.86 C:55 17.16 -5.66 C:50 13.52 -7.71 C:85 11.07 -10.54 C:37 12.28 -8.43 C:41 14.74 -8.43 C:41 15.94 -7.71 C:44 18.37 -6.34 C:87 15.94 -6.34 O 8.73 -10.59 O 9.87 -11.23 C:111 10.14 -12.60 O 11.53 -12.76 C:70 12.11 -11.48 C:27 10.42 -13.97 C:27 8.76 -12.45 25 1 -2 26 2 -1 27 3 -2 4 20 2 29 5 -1 30 6 -1 31 7 -2 8 21 2 9 11 1 9 20 1 10 12 1 10 22 1 11 32 1 12 29 1 13 14 1 13 25 1 14 30 1 15 16 1 15 31 1 16 32 1 17 20 1 17 26 1 23 18 -2 24 18 -2 19 21 1 33 19 -1 32 21 -1 22 28 1 23 24 1 23 27 1 24 33 1 25 28 1 25 29 1 26 32 1 26 33 1 27 29 1 27 30 1 30 31 1 31 33 1 22 34 -1 28 35 -1 36 37 1 37 38 1 28 38 -2 35 36 1 36 39 1 36 40 1', 'C31H44O6', 512.352, 'C', 'hca05_259_5', 2465, '', '', '1', 1, NULL, NULL),
(2559, '', '(3b,4b.11a.12a.13b)-11,12-Epoxy,13-dihydroxy-3.23-(isopropylidenedioxy)-30-norolean-20(29)-en-28-oic Acid 28,13-Lactone', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:5]68[CH2:6][CH2:7][C@:8]4([CH3:26])[C@:9]([H])([C@@H:11]1O[C@@H:12]1[C@:13]35O[C:28](=O)[C@@:17]2([CH2:22][CH2:21][C:20](=[CH2:29])[CH2:19][C@:18]23[H])[CH2:16][CH2:15][C@@:14]45[CH3:27])[C@@:10]6([CH3:25])[CH2:1][CH2:2][C@@H:3]7O[C:3001]([CH3:3101])([CH3:3102])O[CH2:23][C@:4]78[CH3:24]', '[H][C@@]68CC[C@]4(C)[C@]([H])([C@@H]1O[C@@H]1[C@]35OC(=O)[C@@]2(CCC(=C)C[C@]23[H])CC[C@@]45C)[C@@]6(C)CC[C@@H]7OC(C)(C)OC[C@]78C', '[H][C@@:51]68[CH2:17][CH2:31][C@:41]4([CH3:19])[C@:51]([H])([C@@H:53]1O[C@@H:57]1[C@:87]35O[C:178](=O)[C@@:44]2([CH2:30][CH2:32][C:146](=[CH2:110])[CH2:34][C@:55]23[H])[CH2:22][CH2:27][C@@:42]45[CH3:20])[C@@:37]6([CH3:19])[CH2:39][CH2:23][C@@H:78]7O[C:99]([CH3:30])([CH3:19])O[CH2:72][C@:37]78[CH3:12]', '40 47 H 12.96 -11.23 H 16.63 -5.33 H 14.23 -9.05 C:29 19.03 -2.50 C:3102 9.33 -13.64 C:3101 8.12 -12.93 C:25 12.96 -7.36 C:26 15.43 -7.36 C:27 16.64 -9.48 O 21.57 -7.59 C:24 12.46 -12.09 C:21 20.24 -4.58 C:2 10.58 -8.76 C:22 20.24 -6.00 C:1 11.75 -8.05 C:6 14.20 -10.87 C:7 15.42 -10.18 C:15 17.84 -8.76 C:16 19.04 -8.05 C:23 11.76 -12.28 C:19 17.84 -4.58 O 10.54 -12.96 O 14.23 -5.30 O 17.83 -7.33 O 9.35 -10.85 C:20 19.04 -3.87 C:28 20.23 -7.34 C:3 10.58 -10.18 C:11 14.20 -6.68 C:12 15.42 -6.00 C:3001 9.34 -12.25 C:5 12.96 -10.18 C:18 17.84 -6.00 C:9 14.20 -8.05 C:10 12.96 -8.76 C:8 15.42 -8.76 C:14 16.62 -8.05 C:17 19.04 -6.68 C:4 11.75 -10.87 C:13 16.62 -6.68 32 1 -2 33 2 -1 34 3 -2 4 26 2 5 31 1 6 31 1 35 7 -1 36 8 -1 37 9 -2 10 27 2 39 11 -1 12 14 1 12 26 1 13 15 1 13 28 1 14 38 1 15 35 1 16 17 1 16 32 1 17 36 1 18 19 1 18 37 1 19 38 1 20 22 1 39 20 -2 21 26 1 21 33 1 22 31 1 29 23 -2 30 23 -2 24 27 1 40 24 -1 28 25 -1 25 31 1 38 27 -1 28 39 1 29 30 1 29 34 1 30 40 1 32 35 1 32 39 1 33 38 1 33 40 1 34 35 1 34 36 1 36 37 1 37 40 1', '40 47 H 12.96 -11.23 H 16.63 -5.33 H 14.23 -9.05 C 19.03 -2.50 C 9.33 -13.64 C 8.12 -12.93 C 12.96 -7.36 C 15.43 -7.36 C 16.64 -9.48 O 21.57 -7.59 C 12.46 -12.09 C 20.24 -4.58 C 10.58 -8.76 C 20.24 -6.00 C 11.75 -8.05 C 14.20 -10.87 C 15.42 -10.18 C 17.84 -8.76 C 19.04 -8.05 C 11.76 -12.28 C 17.84 -4.58 O 10.54 -12.96 O 14.23 -5.30 O 17.83 -7.33 O 9.35 -10.85 C 19.04 -3.87 C 20.23 -7.34 C 10.58 -10.18 C 14.20 -6.68 C 15.42 -6.00 C 9.34 -12.25 C 12.96 -10.18 C 17.84 -6.00 C 14.20 -8.05 C 12.96 -8.76 C 15.42 -8.76 C 16.62 -8.05 C 19.04 -6.68 C 11.75 -10.87 C 16.62 -6.68 32 1 -2 33 2 -1 34 3 -2 4 26 2 5 31 1 6 31 1 35 7 -1 36 8 -1 37 9 -2 10 27 2 39 11 -1 12 14 1 12 26 1 13 15 1 13 28 1 14 38 1 15 35 1 16 17 1 16 32 1 17 36 1 18 19 1 18 37 1 19 38 1 20 22 1 39 20 -2 21 26 1 21 33 1 22 31 1 29 23 -2 30 23 -2 24 27 1 40 24 -1 28 25 -1 25 31 1 38 27 -1 28 39 1 29 30 1 29 34 1 30 40 1 32 35 1 32 39 1 33 38 1 33 40 1 34 35 1 34 36 1 36 37 1 37 40 1', '40 47 H 12.96 -11.23 H 16.63 -5.33 H 14.23 -9.05 C:110 19.03 -2.50 C:19 9.33 -13.64 C:30 8.12 -12.93 C:19 12.96 -7.36 C:19 15.43 -7.36 C:20 16.64 -9.48 O 21.57 -7.59 C:12 12.46 -12.09 C:32 20.24 -4.58 C:23 10.58 -8.76 C:30 20.24 -6.00 C:39 11.75 -8.05 C:17 14.20 -10.87 C:31 15.42 -10.18 C:27 17.84 -8.76 C:22 19.04 -8.05 C:72 11.76 -12.28 C:34 17.84 -4.58 O 10.54 -12.96 O 14.23 -5.30 O 17.83 -7.33 O 9.35 -10.85 C:146 19.04 -3.87 C:178 20.23 -7.34 C:78 10.58 -10.18 C:53 14.20 -6.68 C:57 15.42 -6.00 C:99 9.34 -12.25 C:51 12.96 -10.18 C:55 17.84 -6.00 C:51 14.20 -8.05 C:37 12.96 -8.76 C:41 15.42 -8.76 C:42 16.62 -8.05 C:44 19.04 -6.68 C:37 11.75 -10.87 C:87 16.62 -6.68 32 1 -2 33 2 -1 34 3 -2 4 26 2 5 31 1 6 31 1 35 7 -1 36 8 -1 37 9 -2 10 27 2 39 11 -1 12 14 1 12 26 1 13 15 1 13 28 1 14 38 1 15 35 1 16 17 1 16 32 1 17 36 1 18 19 1 18 37 1 19 38 1 20 22 1 39 20 -2 21 26 1 21 33 1 22 31 1 29 23 -2 30 23 -2 24 27 1 40 24 -1 28 25 -1 25 31 1 38 27 -1 28 39 1 29 30 1 29 34 1 30 40 1 32 35 1 32 39 1 33 38 1 33 40 1 34 35 1 34 36 1 36 37 1 37 40 1', 'C32H46O5', 510.363, 'C', 'hca05_259_6', 2465, '', '', '1', 1, NULL, NULL),
(2560, '', '3b,4a-4-Hydroxy-3.23-(isopropylidenedioxy)-24.30-dinorolean-12,20(29)-dien-28-oic Acid', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C:20](=[CH2:29])[CH2:21][CH2:22][C@:17]1([C:28](=O)O)[CH2:16][CH2:15][C@:14]6([CH3:27])[C:13]2=[CH:12][CH2:11][C@:9]5([H])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@@H:3]3O[C:3001]([CH3:3102])([CH3:3101])O[CH2:23][C@@:4]3(O)[C@:5]4([H])[CH2:6][CH2:7][C@:8]56[CH3:26]', '[H][C@@]12CC(=C)CC[C@]1(C(=O)O)CC[C@]6(C)C2=CC[C@]5([H])[C@@]4(C)CC[C@@H]3OC(C)(C)OC[C@@]3(O)[C@]4([H])CC[C@]56C', '[H][C@@:47]12[CH2:41][C:148](=[CH2:107])[CH2:37][CH2:30][C@:47]1([C:181](=O)O)[CH2:23][CH2:30][C@:42]6([CH3:26])[C:143]2=[CH:123][CH2:23][C@:47]5([H])[C@@:37]4([CH3:16])[CH2:38][CH2:28][C@@H:75]3O[C:99]([CH3:19])([CH3:30])O[CH2:70][C@@:68]3(O)[C@:49]4([H])[CH2:23][CH2:32][C@:40]56[CH3:17]', '39 44 H 17.94 -7.21 H 14.27 -9.08 H 12.97 -11.28 C:29 19.16 -2.39 O 20.40 -8.74 C:3101 8.12 -13.01 C:3102 9.33 -13.71 C:27 16.73 -9.51 C:25 12.97 -7.34 C:26 15.49 -7.34 O 21.58 -6.60 O 12.46 -12.15 C:12 15.48 -5.94 C:21 20.41 -4.50 C:11 14.24 -6.63 C:2 10.56 -8.79 C:22 20.41 -5.94 C:6 14.24 -10.91 C:15 17.94 -8.79 C:1 11.75 -8.05 C:7 15.48 -10.22 C:16 19.17 -8.05 C:23 11.76 -12.31 C:19 17.94 -4.50 O 10.54 -13.01 O 9.33 -10.91 C:20 19.17 -3.77 C:28 20.39 -7.32 C:13 16.71 -6.63 C:3 10.56 -10.22 C:3001 9.33 -12.31 C:18 17.94 -5.94 C:9 14.24 -8.05 C:5 12.97 -10.22 C:14 16.71 -8.05 C:10 12.97 -8.79 C:8 15.48 -8.79 C:4 11.75 -10.91 C:17 19.17 -6.63 32 1 -1 33 2 -2 34 3 -2 4 27 2 5 28 1 6 31 1 7 31 1 35 8 -2 36 9 -1 37 10 -1 11 28 2 38 12 -1 13 15 1 13 29 2 14 17 1 14 27 1 15 33 1 16 20 1 16 30 1 17 39 1 18 21 1 18 34 1 19 22 1 19 35 1 20 36 1 21 37 1 22 39 1 23 25 1 38 23 -2 24 27 1 24 32 1 25 31 1 30 26 -1 26 31 1 39 28 -1 29 32 1 29 35 1 30 38 1 32 39 1 33 36 1 33 37 1 34 36 1 34 38 1 35 37 1', '39 44 H 17.94 -7.21 H 14.27 -9.08 H 12.97 -11.28 C 19.16 -2.39 O 20.40 -8.74 C 8.12 -13.01 C 9.33 -13.71 C 16.73 -9.51 C 12.97 -7.34 C 15.49 -7.34 O 21.58 -6.60 O 12.46 -12.15 C 15.48 -5.94 C 20.41 -4.50 C 14.24 -6.63 C 10.56 -8.79 C 20.41 -5.94 C 14.24 -10.91 C 17.94 -8.79 C 11.75 -8.05 C 15.48 -10.22 C 19.17 -8.05 C 11.76 -12.31 C 17.94 -4.50 O 10.54 -13.01 O 9.33 -10.91 C 19.17 -3.77 C 20.39 -7.32 C 16.71 -6.63 C 10.56 -10.22 C 9.33 -12.31 C 17.94 -5.94 C 14.24 -8.05 C 12.97 -10.22 C 16.71 -8.05 C 12.97 -8.79 C 15.48 -8.79 C 11.75 -10.91 C 19.17 -6.63 32 1 -1 33 2 -2 34 3 -2 4 27 2 5 28 1 6 31 1 7 31 1 35 8 -2 36 9 -1 37 10 -1 11 28 2 38 12 -1 13 15 1 13 29 2 14 17 1 14 27 1 15 33 1 16 20 1 16 30 1 17 39 1 18 21 1 18 34 1 19 22 1 19 35 1 20 36 1 21 37 1 22 39 1 23 25 1 38 23 -2 24 27 1 24 32 1 25 31 1 30 26 -1 26 31 1 39 28 -1 29 32 1 29 35 1 30 38 1 32 39 1 33 36 1 33 37 1 34 36 1 34 38 1 35 37 1', '39 44 H 17.94 -7.21 H 14.27 -9.08 H 12.97 -11.28 C:107 19.16 -2.39 O 20.40 -8.74 C:30 8.12 -13.01 C:19 9.33 -13.71 C:26 16.73 -9.51 C:16 12.97 -7.34 C:17 15.49 -7.34 O 21.58 -6.60 O 12.46 -12.15 C:123 15.48 -5.94 C:37 20.41 -4.50 C:23 14.24 -6.63 C:28 10.56 -8.79 C:30 20.41 -5.94 C:23 14.24 -10.91 C:30 17.94 -8.79 C:38 11.75 -8.05 C:32 15.48 -10.22 C:23 19.17 -8.05 C:70 11.76 -12.31 C:41 17.94 -4.50 O 10.54 -13.01 O 9.33 -10.91 C:148 19.17 -3.77 C:181 20.39 -7.32 C:143 16.71 -6.63 C:75 10.56 -10.22 C:99 9.33 -12.31 C:47 17.94 -5.94 C:47 14.24 -8.05 C:49 12.97 -10.22 C:42 16.71 -8.05 C:37 12.97 -8.79 C:40 15.48 -8.79 C:68 11.75 -10.91 C:47 19.17 -6.63 32 1 -1 33 2 -2 34 3 -2 4 27 2 5 28 1 6 31 1 7 31 1 35 8 -2 36 9 -1 37 10 -1 11 28 2 38 12 -1 13 15 1 13 29 2 14 17 1 14 27 1 15 33 1 16 20 1 16 30 1 17 39 1 18 21 1 18 34 1 19 22 1 19 35 1 20 36 1 21 37 1 22 39 1 23 25 1 38 23 -2 24 27 1 24 32 1 25 31 1 30 26 -1 26 31 1 39 28 -1 29 32 1 29 35 1 30 38 1 32 39 1 33 36 1 33 37 1 34 36 1 34 38 1 35 37 1', 'C31H46O5', 498.353, 'C', 'hca05_259_7', 2465, '', '', '1', 1, NULL, NULL),
(2561, 'Akenonic acid', '3b-hydroxy-30-norolean-12,20(29)-dien-28-oic Acid', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C:20](=[CH2:29])[CH2:21][CH2:22][C@:17]1([C:28](=O)O)[CH2:16][CH2:15][C@:14]5([CH3:27])[C:13]2=[CH:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@@:4]([CH3:24])([CH3:23])[C@:5]3([H])[CH2:6][CH2:7][C@:8]45[CH3:26]', '[H][C@@]12CC(=C)CC[C@]1(C(=O)O)CC[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C)[C@]3([H])CC[C@]45C', '[H][C@@:48]12[CH2:42][C:149](=[CH2:107])[CH2:38][CH2:30][C@:47]1([C:179](=O)O)[CH2:24][CH2:28][C@:42]5([CH3:26])[C:144]2=[CH:123][CH2:24][C@:48]4([H])[C@@:37]3([CH3:15])[CH2:39][CH2:28][C@H:78](O)[C@@:39]([CH3:16])([CH3:29])[C@:56]3([H])[CH2:19][CH2:33][C@:40]45[CH3:17]', '35 39 H 17.31 -8.00 H 13.65 -9.87 H 12.35 -12.07 C:29 18.53 -3.18 O 19.77 -9.53 C:23 11.84 -12.94 C:27 16.10 -10.30 C:25 12.35 -8.13 C:26 14.86 -8.13 O 20.96 -7.39 O 8.76 -11.75 C:24 10.36 -12.89 C:12 14.85 -6.73 C:21 19.78 -5.29 C:11 13.62 -7.42 C:2 9.94 -9.58 C:22 19.78 -6.73 C:1 11.13 -8.84 C:6 13.62 -11.70 C:15 17.31 -9.58 C:7 14.85 -11.01 C:16 18.54 -8.84 C:19 17.31 -5.29 C:20 18.53 -4.56 C:28 19.76 -8.11 C:13 16.08 -7.42 C:3 9.94 -11.01 C:18 17.31 -6.73 C:9 13.62 -8.84 C:5 12.35 -11.01 C:4 11.13 -11.70 C:14 16.08 -8.84 C:10 12.35 -9.58 C:8 14.85 -9.58 C:17 18.54 -7.42 28 1 -1 29 2 -2 30 3 -2 4 24 2 5 25 1 31 6 -2 32 7 -2 33 8 -1 34 9 -1 10 25 2 27 11 -1 31 12 -1 13 15 1 13 26 2 14 17 1 14 24 1 15 29 1 16 18 1 16 27 1 17 35 1 18 33 1 19 21 1 19 30 1 20 22 1 20 32 1 21 34 1 22 35 1 23 24 1 23 28 1 35 25 -1 26 28 1 26 32 1 27 31 1 28 35 1 29 33 1 29 34 1 30 31 1 30 33 1 32 34 1', '35 39 H 17.31 -8.00 H 13.65 -9.87 H 12.35 -12.07 C 18.53 -3.18 O 19.77 -9.53 C 11.84 -12.94 C 16.10 -10.30 C 12.35 -8.13 C 14.86 -8.13 O 20.96 -7.39 O 8.76 -11.75 C 10.36 -12.89 C 14.85 -6.73 C 19.78 -5.29 C 13.62 -7.42 C 9.94 -9.58 C 19.78 -6.73 C 11.13 -8.84 C 13.62 -11.70 C 17.31 -9.58 C 14.85 -11.01 C 18.54 -8.84 C 17.31 -5.29 C 18.53 -4.56 C 19.76 -8.11 C 16.08 -7.42 C 9.94 -11.01 C 17.31 -6.73 C 13.62 -8.84 C 12.35 -11.01 C 11.13 -11.70 C 16.08 -8.84 C 12.35 -9.58 C 14.85 -9.58 C 18.54 -7.42 28 1 -1 29 2 -2 30 3 -2 4 24 2 5 25 1 31 6 -2 32 7 -2 33 8 -1 34 9 -1 10 25 2 27 11 -1 31 12 -1 13 15 1 13 26 2 14 17 1 14 24 1 15 29 1 16 18 1 16 27 1 17 35 1 18 33 1 19 21 1 19 30 1 20 22 1 20 32 1 21 34 1 22 35 1 23 24 1 23 28 1 35 25 -1 26 28 1 26 32 1 27 31 1 28 35 1 29 33 1 29 34 1 30 31 1 30 33 1 32 34 1', '35 39 H 17.31 -8.00 H 13.65 -9.87 H 12.35 -12.07 C:107 18.53 -3.18 O 19.77 -9.53 C:29 11.84 -12.94 C:26 16.10 -10.30 C:15 12.35 -8.13 C:17 14.86 -8.13 O 20.96 -7.39 O 8.76 -11.75 C:16 10.36 -12.89 C:123 14.85 -6.73 C:38 19.78 -5.29 C:24 13.62 -7.42 C:28 9.94 -9.58 C:30 19.78 -6.73 C:39 11.13 -8.84 C:19 13.62 -11.70 C:28 17.31 -9.58 C:33 14.85 -11.01 C:24 18.54 -8.84 C:42 17.31 -5.29 C:149 18.53 -4.56 C:179 19.76 -8.11 C:144 16.08 -7.42 C:78 9.94 -11.01 C:48 17.31 -6.73 C:48 13.62 -8.84 C:56 12.35 -11.01 C:39 11.13 -11.70 C:42 16.08 -8.84 C:37 12.35 -9.58 C:40 14.85 -9.58 C:47 18.54 -7.42 28 1 -1 29 2 -2 30 3 -2 4 24 2 5 25 1 31 6 -2 32 7 -2 33 8 -1 34 9 -1 10 25 2 27 11 -1 31 12 -1 13 15 1 13 26 2 14 17 1 14 24 1 15 29 1 16 18 1 16 27 1 17 35 1 18 33 1 19 21 1 19 30 1 20 22 1 20 32 1 21 34 1 22 35 1 23 24 1 23 28 1 35 25 -1 26 28 1 26 32 1 27 31 1 28 35 1 29 33 1 29 34 1 30 31 1 30 33 1 32 34 1', 'C29H44O3', 440.332, 'P', 'hca05_259_8', 2465, '', '', '1', 1, NULL, NULL),
(2562, '', '3b-olean-12-ene-3,23-diol', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@@:20]([CH3:29])([CH3:30])[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]5([CH3:27])[C:13]2=[CH:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@@:4]([CH3:24])([CH2:23]O)[C@:5]3([H])[CH2:6][CH2:7][C@:8]45[CH3:26]', '[H][C@@]12C[C@@](C)(C)CC[C@]1(C)CC[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@]45C', '[H][C@@:47]12[CH2:47][C@@:31]([CH3:34])([CH3:24])[CH2:35][CH2:37][C@:33]1([CH3:29])[CH2:26][CH2:27][C@:42]5([CH3:26])[C:145]2=[CH:122][CH2:24][C@:48]4([H])[C@@:37]3([CH3:16])[CH2:39][CH2:27][C@H:78](O)[C@@:42]([CH3:12])([CH2:73]O)[C@:50]3([H])[CH2:19][CH2:33][C@:40]45[CH3:17]', '35 39 H 17.88 -7.27 H 12.91 -11.35 H 14.21 -9.11 C:30 18.31 -2.67 C:29 19.93 -2.68 C:24 10.92 -12.16 C:23 12.40 -12.21 C:28 19.11 -5.26 C:27 16.68 -9.55 C:26 15.43 -7.40 C:25 12.91 -7.40 C:12 15.42 -6.00 C:11 14.18 -6.69 C:21 20.34 -4.57 C:22 20.34 -6.00 C:16 19.11 -8.10 C:6 14.18 -10.98 C:15 17.88 -8.82 C:7 15.42 -10.28 C:2 10.49 -8.82 C:19 17.88 -4.57 C:13 16.66 -6.69 C:3 10.49 -10.28 C:1 11.69 -8.10 C:20 19.11 -3.84 C:4 11.69 -10.98 C:18 17.88 -6.00 C:17 19.11 -6.69 C:5 12.91 -10.28 C:9 14.18 -8.10 C:14 16.66 -8.10 C:8 15.42 -8.82 C:10 12.91 -8.82 O 11.71 -13.42 O 9.30 -11.02 27 1 -1 29 2 -2 30 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 28 8 -1 31 9 -2 32 10 -1 33 11 -1 12 13 1 12 22 2 13 30 1 14 15 1 14 25 1 15 28 1 16 18 1 16 28 1 17 19 1 17 29 1 18 31 1 19 32 1 20 23 1 20 24 1 21 25 1 21 27 1 22 27 1 22 31 1 23 26 1 24 33 1 26 29 1 27 28 1 29 33 1 30 32 1 30 33 1 31 32 1 7 34 1 23 35 -1', '35 39 H 17.88 -7.27 H 12.91 -11.35 H 14.21 -9.11 C 18.31 -2.67 C 19.93 -2.68 C 10.92 -12.16 C 12.40 -12.21 C 19.11 -5.26 C 16.68 -9.55 C 15.43 -7.40 C 12.91 -7.40 C 15.42 -6.00 C 14.18 -6.69 C 20.34 -4.57 C 20.34 -6.00 C 19.11 -8.10 C 14.18 -10.98 C 17.88 -8.82 C 15.42 -10.28 C 10.49 -8.82 C 17.88 -4.57 C 16.66 -6.69 C 10.49 -10.28 C 11.69 -8.10 C 19.11 -3.84 C 11.69 -10.98 C 17.88 -6.00 C 19.11 -6.69 C 12.91 -10.28 C 14.18 -8.10 C 16.66 -8.10 C 15.42 -8.82 C 12.91 -8.82 O 11.71 -13.42 O 9.30 -11.02 27 1 -1 29 2 -2 30 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 28 8 -1 31 9 -2 32 10 -1 33 11 -1 12 13 1 12 22 2 13 30 1 14 15 1 14 25 1 15 28 1 16 18 1 16 28 1 17 19 1 17 29 1 18 31 1 19 32 1 20 23 1 20 24 1 21 25 1 21 27 1 22 27 1 22 31 1 23 26 1 24 33 1 26 29 1 27 28 1 29 33 1 30 32 1 30 33 1 31 32 1 7 34 1 23 35 -1', '35 39 H 17.88 -7.27 H 12.91 -11.35 H 14.21 -9.11 C:24 18.31 -2.67 C:34 19.93 -2.68 C:12 10.92 -12.16 C:73 12.40 -12.21 C:29 19.11 -5.26 C:26 16.68 -9.55 C:17 15.43 -7.40 C:16 12.91 -7.40 C:122 15.42 -6.00 C:24 14.18 -6.69 C:35 20.34 -4.57 C:37 20.34 -6.00 C:26 19.11 -8.10 C:19 14.18 -10.98 C:27 17.88 -8.82 C:33 15.42 -10.28 C:27 10.49 -8.82 C:47 17.88 -4.57 C:145 16.66 -6.69 C:78 10.49 -10.28 C:39 11.69 -8.10 C:31 19.11 -3.84 C:42 11.69 -10.98 C:47 17.88 -6.00 C:33 19.11 -6.69 C:50 12.91 -10.28 C:48 14.18 -8.10 C:42 16.66 -8.10 C:40 15.42 -8.82 C:37 12.91 -8.82 O 11.71 -13.42 O 9.30 -11.02 27 1 -1 29 2 -2 30 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 28 8 -1 31 9 -2 32 10 -1 33 11 -1 12 13 1 12 22 2 13 30 1 14 15 1 14 25 1 15 28 1 16 18 1 16 28 1 17 19 1 17 29 1 18 31 1 19 32 1 20 23 1 20 24 1 21 25 1 21 27 1 22 27 1 22 31 1 23 26 1 24 33 1 26 29 1 27 28 1 29 33 1 30 32 1 30 33 1 31 32 1 7 34 1 23 35 -1', 'C30H50O2', 442.344, 'C', 'hca05_990_1', 2404, '', '', '1', 1, NULL, NULL),
(2563, '', '(6a)-6-hidroxyolean-12-en-3-one', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@@:20]([CH3:29])([CH3:30])[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]5([CH3:27])[C:13]2=[CH:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:25])[CH2:1][CH2:2][C:3](=O)[C@:4]([CH3:23])([CH3:24])[C@:5]3([H])[C@@H:6](O)[CH2:7][C@:8]45[CH3:26]', '[H][C@@]12C[C@@](C)(C)CC[C@]1(C)CC[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CCC(=O)[C@](C)(C)[C@]3([H])[C@@H](O)C[C@]45C', '[H][C@@:46]12[CH2:47][C@@:31]([CH3:34])([CH3:24])[CH2:35][CH2:37][C@:33]1([CH3:29])[CH2:27][CH2:26][C@:41]5([CH3:26])[C:145]2=[CH:122][CH2:24][C@:48]4([H])[C@@:38]3([CH3:18])[CH2:39][CH2:33][C:220](=O)[C@:47]([CH3:32])([CH3:20])[C@:59]3([H])[C@@H:68](O)[CH2:43][C@:42]45[CH3:18]', '35 39 H 17.88 -7.83 H 12.91 -11.90 H 14.21 -9.67 C:30 18.31 -3.23 C:29 19.93 -3.24 C:24 10.91 -12.72 C:23 12.40 -12.77 C:28 19.11 -5.82 C:27 16.68 -10.11 C:26 15.43 -7.96 C:25 12.91 -7.96 C:12 15.42 -6.56 C:11 14.18 -7.25 C:21 20.34 -5.13 C:22 20.34 -6.56 C:16 19.11 -8.66 C:6 14.18 -11.53 C:15 17.88 -9.38 C:7 15.42 -10.83 C:2 10.48 -9.38 C:19 17.88 -5.13 C:13 16.66 -7.25 C:3 10.48 -10.83 C:1 11.68 -8.66 C:20 19.11 -4.40 C:4 11.68 -11.53 C:18 17.88 -6.56 C:17 19.11 -7.25 C:5 12.91 -10.83 C:9 14.18 -8.66 C:14 16.66 -8.66 C:8 15.42 -9.38 C:10 12.91 -9.38 O 14.21 -12.92 O 9.31 -11.58 27 1 -1 29 2 -2 30 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 28 8 -1 31 9 -2 32 10 -1 33 11 -1 12 13 1 12 22 2 13 30 1 14 15 1 14 25 1 15 28 1 16 18 1 16 28 1 17 19 1 17 29 1 18 31 1 19 32 1 20 23 1 20 24 1 21 25 1 21 27 1 22 27 1 22 31 1 23 26 1 24 33 1 26 29 1 27 28 1 29 33 1 30 32 1 30 33 1 31 32 1 17 34 -2 23 35 2', '35 39 H 17.88 -7.83 H 12.91 -11.90 H 14.21 -9.67 C 18.31 -3.23 C 19.93 -3.24 C 10.91 -12.72 C 12.40 -12.77 C 19.11 -5.82 C 16.68 -10.11 C 15.43 -7.96 C 12.91 -7.96 C 15.42 -6.56 C 14.18 -7.25 C 20.34 -5.13 C 20.34 -6.56 C 19.11 -8.66 C 14.18 -11.53 C 17.88 -9.38 C 15.42 -10.83 C 10.48 -9.38 C 17.88 -5.13 C 16.66 -7.25 C 10.48 -10.83 C 11.68 -8.66 C 19.11 -4.40 C 11.68 -11.53 C 17.88 -6.56 C 19.11 -7.25 C 12.91 -10.83 C 14.18 -8.66 C 16.66 -8.66 C 15.42 -9.38 C 12.91 -9.38 O 14.21 -12.92 O 9.31 -11.58 27 1 -1 29 2 -2 30 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 28 8 -1 31 9 -2 32 10 -1 33 11 -1 12 13 1 12 22 2 13 30 1 14 15 1 14 25 1 15 28 1 16 18 1 16 28 1 17 19 1 17 29 1 18 31 1 19 32 1 20 23 1 20 24 1 21 25 1 21 27 1 22 27 1 22 31 1 23 26 1 24 33 1 26 29 1 27 28 1 29 33 1 30 32 1 30 33 1 31 32 1 17 34 -2 23 35 2', '35 39 H 17.88 -7.83 H 12.91 -11.90 H 14.21 -9.67 C:24 18.31 -3.23 C:34 19.93 -3.24 C:20 10.91 -12.72 C:32 12.40 -12.77 C:29 19.11 -5.82 C:26 16.68 -10.11 C:18 15.43 -7.96 C:18 12.91 -7.96 C:122 15.42 -6.56 C:24 14.18 -7.25 C:35 20.34 -5.13 C:37 20.34 -6.56 C:27 19.11 -8.66 C:68 14.18 -11.53 C:26 17.88 -9.38 C:43 15.42 -10.83 C:33 10.48 -9.38 C:47 17.88 -5.13 C:145 16.66 -7.25 C:220 10.48 -10.83 C:39 11.68 -8.66 C:31 19.11 -4.40 C:47 11.68 -11.53 C:46 17.88 -6.56 C:33 19.11 -7.25 C:59 12.91 -10.83 C:48 14.18 -8.66 C:41 16.66 -8.66 C:42 15.42 -9.38 C:38 12.91 -9.38 O 14.21 -12.92 O 9.31 -11.58 27 1 -1 29 2 -2 30 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 28 8 -1 31 9 -2 32 10 -1 33 11 -1 12 13 1 12 22 2 13 30 1 14 15 1 14 25 1 15 28 1 16 18 1 16 28 1 17 19 1 17 29 1 18 31 1 19 32 1 20 23 1 20 24 1 21 25 1 21 27 1 22 27 1 22 31 1 23 26 1 24 33 1 26 29 1 27 28 1 29 33 1 30 32 1 30 33 1 31 32 1 17 34 -2 23 35 2', 'C30H48O2', 440.344, 'C', 'hca05_990_2', 2404, '', '', '1', 1, NULL, NULL),
(2564, '', '3-oxo-15 alpha,16 alpha,21 beta,22 alpha,28-pentahydroxy-Delta(1,12)-oleanane', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([CH3:29])[C@@H:21](O)[C@H:22](O)[C@:17]1([CH2:28]O)[C@H:16](O)[C@H:15](O)[C@:14]5([CH3:27])[C:13]2=[CH:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:25])[CH:1]=[CH:2][C:3](=O)[C@@:4]([CH3:24])([CH3:23])[C@:5]3([H])[CH2:6][CH2:7][C@:8]45[CH3:26]', '[H][C@@]12C[C@](C)(C)[C@@H](O)[C@H](O)[C@]1(CO)[C@H](O)[C@H](O)[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)C=CC(=O)[C@@](C)(C)[C@]3([H])CC[C@]45C', '[H][C@@:42]12[CH2:48][C@:37]([CH3:20])([CH3:31])[C@@H:79](O)[C@H:77](O)[C@:48]1([CH2:68]O)[C@H:73](O)[C@H:67](O)[C@:49]5([CH3:21])[C:145]2=[CH:124][CH2:24][C@:49]4([H])[C@@:40]3([CH3:19])[CH:160]=[CH:124][C:205](=O)[C@@:45]([CH3:21])([CH3:27])[C@:54]3([H])[CH2:20][CH2:36][C@:41]45[CH3:18]', '39 43 H 16.39 -13.92 H 17.69 -11.70 H 21.37 -9.86 C:29 23.43 -5.26 C:30 21.80 -5.25 C:23 15.88 -14.81 C:24 14.39 -14.76 C:25 16.39 -9.99 C:26 18.91 -9.99 C:27 20.17 -12.14 O 12.78 -13.59 O 25.08 -10.19 O 25.04 -6.45 O 21.37 -12.81 O 25.03 -9.31 O 23.82 -11.36 C:2 13.96 -11.41 C:1 15.16 -10.68 C:28 23.82 -10.16 C:6 17.66 -13.55 C:12 18.90 -8.58 C:11 17.66 -9.28 C:7 18.90 -12.86 C:19 21.37 -7.14 C:3 13.96 -12.86 C:21 23.84 -7.14 C:15 21.37 -11.41 C:22 23.84 -8.58 C:16 22.60 -10.68 C:20 22.60 -6.42 C:4 15.16 -13.55 C:5 16.39 -12.86 C:13 20.15 -9.28 C:9 17.66 -10.68 C:18 21.37 -8.58 C:10 16.39 -11.41 C:8 18.90 -11.41 C:14 20.15 -10.68 C:17 22.60 -9.28 32 1 -2 34 2 -2 35 3 -1 30 4 -2 30 5 -1 31 6 -2 31 7 -1 36 8 -1 37 9 -1 38 10 -2 11 25 2 12 19 1 26 13 -1 27 14 -2 28 15 -2 29 16 -2 17 18 2 17 25 1 18 36 1 39 19 -1 20 23 1 20 32 1 21 22 1 21 33 2 22 34 1 23 37 1 24 30 1 24 35 1 25 31 1 26 28 1 26 30 1 27 29 1 27 38 1 28 39 1 29 39 1 31 32 1 32 36 1 33 35 1 33 38 1 34 36 1 34 37 1 35 39 1 37 38 1', '39 43 H 16.39 -13.92 H 17.69 -11.70 H 21.37 -9.86 C 23.43 -5.26 C 21.80 -5.25 C 15.88 -14.81 C 14.39 -14.76 C 16.39 -9.99 C 18.91 -9.99 C 20.17 -12.14 O 12.78 -13.59 O 25.08 -10.19 O 25.04 -6.45 O 21.37 -12.81 O 25.03 -9.31 O 23.82 -11.36 C 13.96 -11.41 C 15.16 -10.68 C 23.82 -10.16 C 17.66 -13.55 C 18.90 -8.58 C 17.66 -9.28 C 18.90 -12.86 C 21.37 -7.14 C 13.96 -12.86 C 23.84 -7.14 C 21.37 -11.41 C 23.84 -8.58 C 22.60 -10.68 C 22.60 -6.42 C 15.16 -13.55 C 16.39 -12.86 C 20.15 -9.28 C 17.66 -10.68 C 21.37 -8.58 C 16.39 -11.41 C 18.90 -11.41 C 20.15 -10.68 C 22.60 -9.28 32 1 -2 34 2 -2 35 3 -1 30 4 -2 30 5 -1 31 6 -2 31 7 -1 36 8 -1 37 9 -1 38 10 -2 11 25 2 12 19 1 26 13 -1 27 14 -2 28 15 -2 29 16 -2 17 18 2 17 25 1 18 36 1 39 19 -1 20 23 1 20 32 1 21 22 1 21 33 2 22 34 1 23 37 1 24 30 1 24 35 1 25 31 1 26 28 1 26 30 1 27 29 1 27 38 1 28 39 1 29 39 1 31 32 1 32 36 1 33 35 1 33 38 1 34 36 1 34 37 1 35 39 1 37 38 1', '39 43 H 16.39 -13.92 H 17.69 -11.70 H 21.37 -9.86 C:31 23.43 -5.26 C:20 21.80 -5.25 C:27 15.88 -14.81 C:21 14.39 -14.76 C:19 16.39 -9.99 C:18 18.91 -9.99 C:21 20.17 -12.14 O 12.78 -13.59 O 25.08 -10.19 O 25.04 -6.45 O 21.37 -12.81 O 25.03 -9.31 O 23.82 -11.36 C:124 13.96 -11.41 C:160 15.16 -10.68 C:68 23.82 -10.16 C:20 17.66 -13.55 C:124 18.90 -8.58 C:24 17.66 -9.28 C:36 18.90 -12.86 C:48 21.37 -7.14 C:205 13.96 -12.86 C:79 23.84 -7.14 C:67 21.37 -11.41 C:77 23.84 -8.58 C:73 22.60 -10.68 C:37 22.60 -6.42 C:45 15.16 -13.55 C:54 16.39 -12.86 C:145 20.15 -9.28 C:49 17.66 -10.68 C:42 21.37 -8.58 C:40 16.39 -11.41 C:41 18.90 -11.41 C:49 20.15 -10.68 C:48 22.60 -9.28 32 1 -2 34 2 -2 35 3 -1 30 4 -2 30 5 -1 31 6 -2 31 7 -1 36 8 -1 37 9 -1 38 10 -2 11 25 2 12 19 1 26 13 -1 27 14 -2 28 15 -2 29 16 -2 17 18 2 17 25 1 18 36 1 39 19 -1 20 23 1 20 32 1 21 22 1 21 33 2 22 34 1 23 37 1 24 30 1 24 35 1 25 31 1 26 28 1 26 30 1 27 29 1 27 38 1 28 39 1 29 39 1 31 32 1 32 36 1 33 35 1 33 38 1 34 36 1 34 37 1 35 39 1 37 38 1', 'C30H46O6', 502.341, 'P', 'ph_35_201_1', 493, '', '', '2', 1, NULL, NULL),
(2565, '', '3-oxo-15 alpha,16 alpha,21 beta,22 alpha,28-pentahydroxy-Delta(12)-oleanane', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([CH3:29])[C@@H:21](O)[C@H:22](O)[C@:17]1([CH2:28]O)[C@H:16](O)[C@H:15](O)[C@:14]5([CH3:27])[C:13]2=[CH:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:25])[CH2:1][CH2:2][C:3](=O)[C@@:4]([CH3:24])([CH3:23])[C@:5]3([H])[CH2:6][CH2:7][C@:8]45[CH3:26]', '[H][C@@]12C[C@](C)(C)[C@@H](O)[C@H](O)[C@]1(CO)[C@H](O)[C@H](O)[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CCC(=O)[C@@](C)(C)[C@]3([H])CC[C@]45C', '[H][C@@:42]12[CH2:48][C@:36]([CH3:20])([CH3:31])[C@@H:79](O)[C@H:77](O)[C@:48]1([CH2:68]O)[C@H:73](O)[C@H:67](O)[C@:48]5([CH3:21])[C:145]2=[CH:125][CH2:24][C@:48]4([H])[C@@:37]3([CH3:16])[CH2:40][CH2:35][C:218](=O)[C@@:47]([CH3:22])([CH3:27])[C@:55]3([H])[CH2:20][CH2:37][C@:42]45[CH3:18]', '39 43 H 21.37 -9.86 H 16.39 -13.92 H 17.69 -11.70 C:29 23.43 -5.26 C:30 21.80 -5.25 C:23 15.88 -14.81 C:24 14.39 -14.76 C:25 16.39 -9.99 C:26 18.91 -9.99 C:27 20.17 -12.14 O 12.78 -13.59 O 25.08 -10.19 O 25.04 -6.45 O 21.37 -12.81 O 25.03 -9.31 O 23.82 -11.36 C:12 18.90 -8.58 C:28 23.82 -10.16 C:2 13.96 -11.41 C:11 17.66 -9.28 C:1 15.16 -10.68 C:6 17.66 -13.55 C:7 18.90 -12.86 C:19 21.37 -7.14 C:3 13.96 -12.86 C:13 20.15 -9.28 C:21 23.84 -7.14 C:15 21.37 -11.41 C:22 23.84 -8.58 C:16 22.60 -10.68 C:20 22.60 -6.42 C:4 15.16 -13.55 C:18 21.37 -8.58 C:5 16.39 -12.86 C:9 17.66 -10.68 C:10 16.39 -11.41 C:8 18.90 -11.41 C:14 20.15 -10.68 C:17 22.60 -9.28 33 1 -1 34 2 -2 35 3 -2 31 4 -2 31 5 -1 32 6 -2 32 7 -1 36 8 -1 37 9 -1 38 10 -2 11 25 2 12 18 1 27 13 -1 28 14 -2 29 15 -2 30 16 -2 17 20 1 17 26 2 39 18 -1 19 21 1 19 25 1 20 35 1 21 36 1 22 23 1 22 34 1 23 37 1 24 31 1 24 33 1 25 32 1 26 33 1 26 38 1 27 29 1 27 31 1 28 30 1 28 38 1 29 39 1 30 39 1 32 34 1 33 39 1 34 36 1 35 36 1 35 37 1 37 38 1', '39 43 H 21.37 -9.86 H 16.39 -13.92 H 17.69 -11.70 C 23.43 -5.26 C 21.80 -5.25 C 15.88 -14.81 C 14.39 -14.76 C 16.39 -9.99 C 18.91 -9.99 C 20.17 -12.14 O 12.78 -13.59 O 25.08 -10.19 O 25.04 -6.45 O 21.37 -12.81 O 25.03 -9.31 O 23.82 -11.36 C 18.90 -8.58 C 23.82 -10.16 C 13.96 -11.41 C 17.66 -9.28 C 15.16 -10.68 C 17.66 -13.55 C 18.90 -12.86 C 21.37 -7.14 C 13.96 -12.86 C 20.15 -9.28 C 23.84 -7.14 C 21.37 -11.41 C 23.84 -8.58 C 22.60 -10.68 C 22.60 -6.42 C 15.16 -13.55 C 21.37 -8.58 C 16.39 -12.86 C 17.66 -10.68 C 16.39 -11.41 C 18.90 -11.41 C 20.15 -10.68 C 22.60 -9.28 33 1 -1 34 2 -2 35 3 -2 31 4 -2 31 5 -1 32 6 -2 32 7 -1 36 8 -1 37 9 -1 38 10 -2 11 25 2 12 18 1 27 13 -1 28 14 -2 29 15 -2 30 16 -2 17 20 1 17 26 2 39 18 -1 19 21 1 19 25 1 20 35 1 21 36 1 22 23 1 22 34 1 23 37 1 24 31 1 24 33 1 25 32 1 26 33 1 26 38 1 27 29 1 27 31 1 28 30 1 28 38 1 29 39 1 30 39 1 32 34 1 33 39 1 34 36 1 35 36 1 35 37 1 37 38 1', '39 43 H 21.37 -9.86 H 16.39 -13.92 H 17.69 -11.70 C:31 23.43 -5.26 C:20 21.80 -5.25 C:27 15.88 -14.81 C:22 14.39 -14.76 C:16 16.39 -9.99 C:18 18.91 -9.99 C:21 20.17 -12.14 O 12.78 -13.59 O 25.08 -10.19 O 25.04 -6.45 O 21.37 -12.81 O 25.03 -9.31 O 23.82 -11.36 C:125 18.90 -8.58 C:68 23.82 -10.16 C:35 13.96 -11.41 C:24 17.66 -9.28 C:40 15.16 -10.68 C:20 17.66 -13.55 C:37 18.90 -12.86 C:48 21.37 -7.14 C:218 13.96 -12.86 C:145 20.15 -9.28 C:79 23.84 -7.14 C:67 21.37 -11.41 C:77 23.84 -8.58 C:73 22.60 -10.68 C:36 22.60 -6.42 C:47 15.16 -13.55 C:42 21.37 -8.58 C:55 16.39 -12.86 C:48 17.66 -10.68 C:37 16.39 -11.41 C:42 18.90 -11.41 C:48 20.15 -10.68 C:48 22.60 -9.28 33 1 -1 34 2 -2 35 3 -2 31 4 -2 31 5 -1 32 6 -2 32 7 -1 36 8 -1 37 9 -1 38 10 -2 11 25 2 12 18 1 27 13 -1 28 14 -2 29 15 -2 30 16 -2 17 20 1 17 26 2 39 18 -1 19 21 1 19 25 1 20 35 1 21 36 1 22 23 1 22 34 1 23 37 1 24 31 1 24 33 1 25 32 1 26 33 1 26 38 1 27 29 1 27 31 1 28 30 1 28 38 1 29 39 1 30 39 1 32 34 1 33 39 1 34 36 1 35 36 1 35 37 1 37 38 1', 'C30H48O6', 504.341, 'P', 'ph_35_201_2', 493, '', '', '2', 1, NULL, NULL),
(2566, '', '3-beta-15 alpha,16 alpha,21 beta,22 alpha,28-hexahydroxy-Delta(12)-oleanane', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([CH3:29])[C@@H:21](O)[C@H:22](O)[C@:17]1([CH2:28]O)[C@H:16](O)[C@H:15](O)[C@:14]5([CH3:27])[C:13]2=[CH:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@@:4]([CH3:24])([CH3:23])[C@:5]3([H])[CH2:6][CH2:7][C@:8]45[CH3:26]', '[H][C@@]12C[C@](C)(C)[C@@H](O)[C@H](O)[C@]1(CO)[C@H](O)[C@H](O)[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C)[C@]3([H])CC[C@]45C', '[H][C@@:42]12[CH2:48][C@:36]([CH3:20])([CH3:31])[C@@H:78](O)[C@H:77](O)[C@:48]1([CH2:68]O)[C@H:72](O)[C@H:68](O)[C@:48]5([CH3:21])[C:145]2=[CH:125][CH2:24][C@:48]4([H])[C@@:38]3([CH3:16])[CH2:39][CH2:28][C@H:78](O)[C@@:39]([CH3:17])([CH3:29])[C@:56]3([H])[CH2:19][CH2:37][C@:42]45[CH3:18]', '39 43 H 21.37 -9.86 H 16.39 -13.92 H 17.69 -11.70 C:29 23.43 -5.26 C:30 21.80 -5.25 C:23 15.88 -14.81 C:24 14.39 -14.76 C:25 16.39 -9.99 C:26 18.91 -9.99 C:27 20.17 -12.14 O 12.78 -13.59 O 25.08 -10.19 O 25.04 -6.45 O 21.37 -12.81 O 25.03 -9.31 O 23.82 -11.36 C:12 18.90 -8.58 C:28 23.82 -10.16 C:2 13.96 -11.41 C:11 17.66 -9.28 C:1 15.16 -10.68 C:6 17.66 -13.55 C:7 18.90 -12.86 C:19 21.37 -7.14 C:3 13.96 -12.86 C:13 20.15 -9.28 C:21 23.84 -7.14 C:15 21.37 -11.41 C:22 23.84 -8.58 C:16 22.60 -10.68 C:20 22.60 -6.42 C:4 15.16 -13.55 C:18 21.37 -8.58 C:5 16.39 -12.86 C:9 17.66 -10.68 C:10 16.39 -11.41 C:8 18.90 -11.41 C:14 20.15 -10.68 C:17 22.60 -9.28 33 1 -1 34 2 -2 35 3 -2 31 4 -2 31 5 -1 32 6 -2 32 7 -1 36 8 -1 37 9 -1 38 10 -2 25 11 -1 12 18 1 27 13 -1 28 14 -2 29 15 -2 30 16 -2 17 20 1 17 26 2 39 18 -1 19 21 1 19 25 1 20 35 1 21 36 1 22 23 1 22 34 1 23 37 1 24 31 1 24 33 1 25 32 1 26 33 1 26 38 1 27 29 1 27 31 1 28 30 1 28 38 1 29 39 1 30 39 1 32 34 1 33 39 1 34 36 1 35 36 1 35 37 1 37 38 1', '39 43 H 21.37 -9.86 H 16.39 -13.92 H 17.69 -11.70 C 23.43 -5.26 C 21.80 -5.25 C 15.88 -14.81 C 14.39 -14.76 C 16.39 -9.99 C 18.91 -9.99 C 20.17 -12.14 O 12.78 -13.59 O 25.08 -10.19 O 25.04 -6.45 O 21.37 -12.81 O 25.03 -9.31 O 23.82 -11.36 C 18.90 -8.58 C 23.82 -10.16 C 13.96 -11.41 C 17.66 -9.28 C 15.16 -10.68 C 17.66 -13.55 C 18.90 -12.86 C 21.37 -7.14 C 13.96 -12.86 C 20.15 -9.28 C 23.84 -7.14 C 21.37 -11.41 C 23.84 -8.58 C 22.60 -10.68 C 22.60 -6.42 C 15.16 -13.55 C 21.37 -8.58 C 16.39 -12.86 C 17.66 -10.68 C 16.39 -11.41 C 18.90 -11.41 C 20.15 -10.68 C 22.60 -9.28 33 1 -1 34 2 -2 35 3 -2 31 4 -2 31 5 -1 32 6 -2 32 7 -1 36 8 -1 37 9 -1 38 10 -2 25 11 -1 12 18 1 27 13 -1 28 14 -2 29 15 -2 30 16 -2 17 20 1 17 26 2 39 18 -1 19 21 1 19 25 1 20 35 1 21 36 1 22 23 1 22 34 1 23 37 1 24 31 1 24 33 1 25 32 1 26 33 1 26 38 1 27 29 1 27 31 1 28 30 1 28 38 1 29 39 1 30 39 1 32 34 1 33 39 1 34 36 1 35 36 1 35 37 1 37 38 1', '39 43 H 21.37 -9.86 H 16.39 -13.92 H 17.69 -11.70 C:31 23.43 -5.26 C:20 21.80 -5.25 C:29 15.88 -14.81 C:17 14.39 -14.76 C:16 16.39 -9.99 C:18 18.91 -9.99 C:21 20.17 -12.14 O 12.78 -13.59 O 25.08 -10.19 O 25.04 -6.45 O 21.37 -12.81 O 25.03 -9.31 O 23.82 -11.36 C:125 18.90 -8.58 C:68 23.82 -10.16 C:28 13.96 -11.41 C:24 17.66 -9.28 C:39 15.16 -10.68 C:19 17.66 -13.55 C:37 18.90 -12.86 C:48 21.37 -7.14 C:78 13.96 -12.86 C:145 20.15 -9.28 C:78 23.84 -7.14 C:68 21.37 -11.41 C:77 23.84 -8.58 C:72 22.60 -10.68 C:36 22.60 -6.42 C:39 15.16 -13.55 C:42 21.37 -8.58 C:56 16.39 -12.86 C:48 17.66 -10.68 C:38 16.39 -11.41 C:42 18.90 -11.41 C:48 20.15 -10.68 C:48 22.60 -9.28 33 1 -1 34 2 -2 35 3 -2 31 4 -2 31 5 -1 32 6 -2 32 7 -1 36 8 -1 37 9 -1 38 10 -2 25 11 -1 12 18 1 27 13 -1 28 14 -2 29 15 -2 30 16 -2 17 20 1 17 26 2 39 18 -1 19 21 1 19 25 1 20 35 1 21 36 1 22 23 1 22 34 1 23 37 1 24 31 1 24 33 1 25 32 1 26 33 1 26 38 1 27 29 1 27 31 1 28 30 1 28 38 1 29 39 1 30 39 1 32 34 1 33 39 1 34 36 1 35 36 1 35 37 1 37 38 1', 'C30H50O6', 506.341, 'P', 'ph_35_201_3', 493, '', '', '2', 1, NULL, NULL);
