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
(3328, '', '3-OXO-1b,11a,20-Trihydroxylupane', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[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:19]([C:20]([CH3:30])([CH3:29])O)[C@:18]1([H])[C@@:13]2([H])[CH2:12][C@@H:11](O)[C@:9]3([H])[C@@:10]4([CH3:25])[C@H:1](O)[CH2:2][C:3](=O)[C@:4]5([CH3:23])[CH3:24]', '[H][C@@]45CC[C@@]3(C)[C@]2(C)CC[C@@]1(C)CC[C@@H](C(C)(C)O)[C@]1([H])[C@@]2([H])C[C@@H](O)[C@]3([H])[C@@]4(C)[C@H](O)CC(=O)[C@]5(C)C', '[H][C@@:51]45[CH2:20][CH2:34][C@@:44]3([CH3:17])[C@:44]2([CH3:14])[CH2:28][CH2:40][C@@:43]1([CH3:20])[CH2:40][CH2:29][C@@H:51]([C:72]([CH3:33])([CH3:25])O)[C@:48]1([H])[C@@:37]2([H])[CH2:36][C@@H:69](O)[C@:56]3([H])[C@@:45]4([CH3:15])[C@H:79](O)[CH2:44][C:216](=O)[C@:47]5([CH3:29])[CH3:20]', '38 42 C:5 13.74 -11.15 C:10 13.74 -9.68 C:1 12.49 -8.96 C:2 11.24 -9.68 C:3 11.24 -11.15 C:4 12.49 -11.87 C:6 15.00 -11.87 C:7 16.25 -11.15 C:8 16.25 -9.68 C:9 15.00 -8.96 C:14 17.50 -8.96 C:13 17.50 -7.52 C:12 16.25 -6.78 C:11 15.00 -7.52 C:15 18.76 -9.68 C:16 20.03 -8.96 C:17 20.03 -7.52 C:18 18.76 -6.78 C:24 11.53 -13.11 C:23 13.32 -13.06 C:28 20.03 -6.07 C:25 13.74 -8.25 C:26 16.25 -8.25 C:27 17.50 -10.41 H 18.76 -7.84 H 13.74 -12.08 H 15.00 -9.90 C:22 21.07 -6.54 C:21 20.49 -5.24 C:19 19.06 -5.40 C:20 18.11 -4.35 C:29 18.55 -2.98 C:30 16.72 -4.65 H 17.50 -6.48 O 10.04 -11.87 O 12.49 -7.56 O 13.78 -6.83 O 17.17 -3.31 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 17 21 -1 2 22 -1 9 23 -1 11 24 -2 18 25 -2 1 26 -2 10 27 -2 28 29 1 29 30 1 18 30 1 17 28 1 30 31 -2 31 32 1 31 33 1 12 34 -1 5 35 2 3 36 -1 14 37 -2 31 38 1', '38 42 C 13.74 -11.15 C 13.74 -9.68 C 12.49 -8.96 C 11.24 -9.68 C 11.24 -11.15 C 12.49 -11.87 C 15.00 -11.87 C 16.25 -11.15 C 16.25 -9.68 C 15.00 -8.96 C 17.50 -8.96 C 17.50 -7.52 C 16.25 -6.78 C 15.00 -7.52 C 18.76 -9.68 C 20.03 -8.96 C 20.03 -7.52 C 18.76 -6.78 C 11.53 -13.11 C 13.32 -13.06 C 20.03 -6.07 C 13.74 -8.25 C 16.25 -8.25 C 17.50 -10.41 H 18.76 -7.84 H 13.74 -12.08 H 15.00 -9.90 C 21.07 -6.54 C 20.49 -5.24 C 19.06 -5.40 C 18.11 -4.35 C 18.55 -2.98 C 16.72 -4.65 H 17.50 -6.48 O 10.04 -11.87 O 12.49 -7.56 O 13.78 -6.83 O 17.17 -3.31 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 17 21 -1 2 22 -1 9 23 -1 11 24 -2 18 25 -2 1 26 -2 10 27 -2 28 29 1 29 30 1 18 30 1 17 28 1 30 31 -2 31 32 1 31 33 1 12 34 -1 5 35 2 3 36 -1 14 37 -2 31 38 1', '38 42 C:51 13.74 -11.15 C:45 13.74 -9.68 C:79 12.49 -8.96 C:44 11.24 -9.68 C:216 11.24 -11.15 C:47 12.49 -11.87 C:20 15.00 -11.87 C:34 16.25 -11.15 C:44 16.25 -9.68 C:56 15.00 -8.96 C:44 17.50 -8.96 C:37 17.50 -7.52 C:36 16.25 -6.78 C:69 15.00 -7.52 C:28 18.76 -9.68 C:40 20.03 -8.96 C:43 20.03 -7.52 C:48 18.76 -6.78 C:20 11.53 -13.11 C:29 13.32 -13.06 C:20 20.03 -6.07 C:15 13.74 -8.25 C:17 16.25 -8.25 C:14 17.50 -10.41 H 18.76 -7.84 H 13.74 -12.08 H 15.00 -9.90 C:40 21.07 -6.54 C:29 20.49 -5.24 C:51 19.06 -5.40 C:72 18.11 -4.35 C:25 18.55 -2.98 C:33 16.72 -4.65 H 17.50 -6.48 O 10.04 -11.87 O 12.49 -7.56 O 13.78 -6.83 O 17.17 -3.31 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 17 21 -1 2 22 -1 9 23 -1 11 24 -2 18 25 -2 1 26 -2 10 27 -2 28 29 1 29 30 1 18 30 1 17 28 1 30 31 -2 31 32 1 31 33 1 12 34 -1 5 35 2 3 36 -1 14 37 -2 31 38 1', 'C30H50O4', 474.35, 'P', 'Enc-1154', 1989, '', '', '3', 1, NULL, NULL),
(3329, '', '24-Acetoxy-a(1)-norlup-2:20(29)-dien-28-oic acid methyl ester-27,18a-olide', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]56[CH2:6][CH2:7][C@:8]1([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@@:13]2([H])[C@@:14]14[CH2:15][CH2:16][C@@:17]3([C:28](=O)O[CH3:28001])[CH2:22][CH2:21][C@@H:19]([C:20](=[CH2:29])[CH3:30])[C@:18]23O[C:27]4=O)[C@@:10]5([CH3:25])[CH:2]=[CH:3][C@:4]6([CH3:23])[CH2:24]O[C:24001]([CH3:24002])=O', '[H][C@@]56CC[C@]1(C)[C@]([H])(CC[C@@]2([H])[C@@]14CC[C@@]3(C(=O)OC)CC[C@@H](C(=C)C)[C@]23OC4=O)[C@@]5(C)C=C[C@]6(C)COC(C)=O', '[H][C@@:60]56[CH2:17][CH2:34][C@:38]1([CH3:20])[C@:50]([H])([CH2:23][CH2:22][C@@:43]2([H])[C@@:55]14[CH2:24][CH2:32][C@@:57]3([C:174](=O)O[CH3:52])[CH2:34][CH2:30][C@@H:51]([C:146](=[CH2:111])[CH3:19])[C@:97]23O[C:177]4=O)[C@@:56]5([CH3:23])[CH:143]=[CH:135][C@:48]6([CH3:24])[CH2:68]O[C:170]([CH3:21])=O', '41 46 H 13.77 -11.85 H 15.00 -9.71 H 17.46 -6.33 C:29 18.49 -2.88 C:28001 23.49 -8.07 C:30 16.69 -4.53 C:24002 7.66 -11.11 C:23 13.10 -12.55 C:25 13.77 -8.10 C:26 16.23 -8.10 O 8.85 -13.27 O 21.10 -9.46 O 17.05 -11.52 C:3 11.63 -10.22 C:2 12.46 -9.11 C:21 20.41 -5.12 C:22 20.97 -6.39 C:11 15.00 -7.36 C:6 15.00 -11.65 C:12 16.23 -6.63 C:7 16.23 -10.96 C:16 19.95 -8.80 C:15 18.70 -9.50 C:24 11.23 -11.97 O 22.31 -7.37 O 10.08 -11.23 O 18.70 -8.00 C:20 18.06 -4.23 C:24001 8.83 -11.87 C:28 21.12 -8.06 C:27 17.46 -10.22 C:19 18.98 -5.27 C:4 12.46 -11.34 C:5 13.77 -10.96 C:9 15.00 -8.80 C:13 17.46 -7.36 C:10 13.77 -9.50 C:8 16.23 -9.50 C:17 19.95 -7.36 C:14 17.46 -8.80 C:18 18.70 -6.63 34 1 -2 35 2 -2 36 3 -1 4 28 2 5 25 1 6 28 1 7 29 1 33 8 -2 37 9 -1 38 10 -1 11 29 2 12 30 2 13 31 2 14 15 2 14 33 1 15 37 1 16 17 1 16 32 1 17 39 1 18 20 1 18 35 1 19 21 1 19 34 1 20 36 1 21 38 1 22 23 1 22 39 1 23 40 1 24 26 1 33 24 -1 25 30 1 26 29 1 27 31 1 41 27 -2 32 28 -2 39 30 -1 40 31 -2 32 41 1 33 34 1 34 37 1 35 37 1 35 38 1 36 40 1 36 41 1 38 40 1 39 41 1', '41 46 H 13.77 -11.85 H 15.00 -9.71 H 17.46 -6.33 C 18.49 -2.88 C 23.49 -8.07 C 16.69 -4.53 C 7.66 -11.11 C 13.10 -12.55 C 13.77 -8.10 C 16.23 -8.10 O 8.85 -13.27 O 21.10 -9.46 O 17.05 -11.52 C 11.63 -10.22 C 12.46 -9.11 C 20.41 -5.12 C 20.97 -6.39 C 15.00 -7.36 C 15.00 -11.65 C 16.23 -6.63 C 16.23 -10.96 C 19.95 -8.80 C 18.70 -9.50 C 11.23 -11.97 O 22.31 -7.37 O 10.08 -11.23 O 18.70 -8.00 C 18.06 -4.23 C 8.83 -11.87 C 21.12 -8.06 C 17.46 -10.22 C 18.98 -5.27 C 12.46 -11.34 C 13.77 -10.96 C 15.00 -8.80 C 17.46 -7.36 C 13.77 -9.50 C 16.23 -9.50 C 19.95 -7.36 C 17.46 -8.80 C 18.70 -6.63 34 1 -2 35 2 -2 36 3 -1 4 28 2 5 25 1 6 28 1 7 29 1 33 8 -2 37 9 -1 38 10 -1 11 29 2 12 30 2 13 31 2 14 15 2 14 33 1 15 37 1 16 17 1 16 32 1 17 39 1 18 20 1 18 35 1 19 21 1 19 34 1 20 36 1 21 38 1 22 23 1 22 39 1 23 40 1 24 26 1 33 24 -1 25 30 1 26 29 1 27 31 1 41 27 -2 32 28 -2 39 30 -1 40 31 -2 32 41 1 33 34 1 34 37 1 35 37 1 35 38 1 36 40 1 36 41 1 38 40 1 39 41 1', '41 46 H 13.77 -11.85 H 15.00 -9.71 H 17.46 -6.33 C:111 18.49 -2.88 C:52 23.49 -8.07 C:19 16.69 -4.53 C:21 7.66 -11.11 C:24 13.10 -12.55 C:23 13.77 -8.10 C:20 16.23 -8.10 O 8.85 -13.27 O 21.10 -9.46 O 17.05 -11.52 C:135 11.63 -10.22 C:143 12.46 -9.11 C:30 20.41 -5.12 C:34 20.97 -6.39 C:23 15.00 -7.36 C:17 15.00 -11.65 C:22 16.23 -6.63 C:34 16.23 -10.96 C:32 19.95 -8.80 C:24 18.70 -9.50 C:68 11.23 -11.97 O 22.31 -7.37 O 10.08 -11.23 O 18.70 -8.00 C:146 18.06 -4.23 C:170 8.83 -11.87 C:174 21.12 -8.06 C:177 17.46 -10.22 C:51 18.98 -5.27 C:48 12.46 -11.34 C:60 13.77 -10.96 C:50 15.00 -8.80 C:43 17.46 -7.36 C:56 13.77 -9.50 C:38 16.23 -9.50 C:57 19.95 -7.36 C:55 17.46 -8.80 C:97 18.70 -6.63 34 1 -2 35 2 -2 36 3 -1 4 28 2 5 25 1 6 28 1 7 29 1 33 8 -2 37 9 -1 38 10 -1 11 29 2 12 30 2 13 31 2 14 15 2 14 33 1 15 37 1 16 17 1 16 32 1 17 39 1 18 20 1 18 35 1 19 21 1 19 34 1 20 36 1 21 38 1 22 23 1 22 39 1 23 40 1 24 26 1 33 24 -1 25 30 1 26 29 1 27 31 1 41 27 -2 32 28 -2 39 30 -1 40 31 -2 32 41 1 33 34 1 34 37 1 35 37 1 35 38 1 36 40 1 36 41 1 38 40 1 39 41 1', 'C32H44O6', 524.363, 'C', 'Enc-1155', 164, '', '', '3', 1, NULL, NULL),
(3330, 'Betulin-3-acetate', '3b-Acetoxy-28-hydroxylup-20(29)-ene', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[CH2:21][CH2:22][C@:17]1([CH2:28]O)[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O[C:3001]([CH3:3002])=O)[C@@:4]5([CH3:24])[CH3:23]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(CO)CC[C@]23C)[C@@]4(C)CC[C@H](OC(C)=O)[C@@]5(C)C', '[H][C@@:55]45[CH2:18][CH2:34][C@:41]3([CH3:16])[C@:50]([H])([CH2:21][CH2:25][C@:37]2([H])[C@@:49]1([H])[C@H:48]([C:150](=[CH2:110])[CH3:19])[CH2:30][CH2:34][C@:48]1([CH2:60]O)[CH2:29][CH2:27][C@:43]23[CH3:15])[C@@:37]4([CH3:16])[CH2:38][CH2:24][C@H:81](O[C:171]([CH3:21])=O)[C@@:38]5([CH3:17])[CH3:28]', '39 43 H 14.31 -15.17 H 18.06 -9.56 H 15.57 -12.99 H 19.32 -10.93 C:29 19.11 -6.06 C:30 17.28 -7.73 C:3002 8.18 -15.00 C:24 12.10 -16.20 C:23 13.89 -16.15 C:25 14.31 -11.34 C:27 18.06 -13.50 C:26 16.81 -11.34 O 9.39 -12.88 O 23.01 -10.63 C:2 11.81 -12.77 C:21 21.06 -8.32 C:28 21.80 -11.32 C:1 13.06 -12.05 C:22 21.64 -9.62 C:12 16.81 -9.86 C:6 15.57 -14.96 C:11 15.57 -10.61 C:7 16.81 -14.24 C:15 19.32 -12.77 C:16 20.60 -12.05 O 10.61 -14.96 C:20 18.67 -7.43 C:3001 9.39 -14.28 C:3 11.81 -14.24 C:19 19.62 -8.48 C:4 13.06 -14.96 C:5 14.31 -14.24 C:13 18.06 -10.61 C:9 15.57 -12.05 C:18 19.32 -9.86 C:10 14.31 -12.77 C:14 18.06 -12.05 C:8 16.81 -12.77 C:17 20.60 -10.61 32 1 -2 33 2 -1 34 3 -2 35 4 -2 5 27 2 6 27 1 7 28 1 31 8 -1 31 9 -2 36 10 -1 37 11 -2 38 12 -1 13 28 2 14 17 1 15 18 1 15 29 1 16 19 1 16 30 1 39 17 -1 18 36 1 19 39 1 20 22 1 20 33 1 21 23 1 21 32 1 22 34 1 23 38 1 24 25 1 24 37 1 25 39 1 26 28 1 29 26 -1 30 27 -2 29 31 1 30 35 1 31 32 1 32 36 1 33 35 1 33 37 1 34 36 1 34 38 1 35 39 1 37 38 1', '39 43 H 14.31 -15.17 H 18.06 -9.56 H 15.57 -12.99 H 19.32 -10.93 C 19.11 -6.06 C 17.28 -7.73 C 8.18 -15.00 C 12.10 -16.20 C 13.89 -16.15 C 14.31 -11.34 C 18.06 -13.50 C 16.81 -11.34 O 9.39 -12.88 O 23.01 -10.63 C 11.81 -12.77 C 21.06 -8.32 C 21.80 -11.32 C 13.06 -12.05 C 21.64 -9.62 C 16.81 -9.86 C 15.57 -14.96 C 15.57 -10.61 C 16.81 -14.24 C 19.32 -12.77 C 20.60 -12.05 O 10.61 -14.96 C 18.67 -7.43 C 9.39 -14.28 C 11.81 -14.24 C 19.62 -8.48 C 13.06 -14.96 C 14.31 -14.24 C 18.06 -10.61 C 15.57 -12.05 C 19.32 -9.86 C 14.31 -12.77 C 18.06 -12.05 C 16.81 -12.77 C 20.60 -10.61 32 1 -2 33 2 -1 34 3 -2 35 4 -2 5 27 2 6 27 1 7 28 1 31 8 -1 31 9 -2 36 10 -1 37 11 -2 38 12 -1 13 28 2 14 17 1 15 18 1 15 29 1 16 19 1 16 30 1 39 17 -1 18 36 1 19 39 1 20 22 1 20 33 1 21 23 1 21 32 1 22 34 1 23 38 1 24 25 1 24 37 1 25 39 1 26 28 1 29 26 -1 30 27 -2 29 31 1 30 35 1 31 32 1 32 36 1 33 35 1 33 37 1 34 36 1 34 38 1 35 39 1 37 38 1', '39 43 H 14.31 -15.17 H 18.06 -9.56 H 15.57 -12.99 H 19.32 -10.93 C:110 19.11 -6.06 C:19 17.28 -7.73 C:21 8.18 -15.00 C:17 12.10 -16.20 C:28 13.89 -16.15 C:16 14.31 -11.34 C:15 18.06 -13.50 C:16 16.81 -11.34 O 9.39 -12.88 O 23.01 -10.63 C:24 11.81 -12.77 C:30 21.06 -8.32 C:60 21.80 -11.32 C:38 13.06 -12.05 C:34 21.64 -9.62 C:25 16.81 -9.86 C:18 15.57 -14.96 C:21 15.57 -10.61 C:34 16.81 -14.24 C:27 19.32 -12.77 C:29 20.60 -12.05 O 10.61 -14.96 C:150 18.67 -7.43 C:171 9.39 -14.28 C:81 11.81 -14.24 C:48 19.62 -8.48 C:38 13.06 -14.96 C:55 14.31 -14.24 C:37 18.06 -10.61 C:50 15.57 -12.05 C:49 19.32 -9.86 C:37 14.31 -12.77 C:43 18.06 -12.05 C:41 16.81 -12.77 C:48 20.60 -10.61 32 1 -2 33 2 -1 34 3 -2 35 4 -2 5 27 2 6 27 1 7 28 1 31 8 -1 31 9 -2 36 10 -1 37 11 -2 38 12 -1 13 28 2 14 17 1 15 18 1 15 29 1 16 19 1 16 30 1 39 17 -1 18 36 1 19 39 1 20 22 1 20 33 1 21 23 1 21 32 1 22 34 1 23 38 1 24 25 1 24 37 1 25 39 1 26 28 1 29 26 -1 30 27 -2 29 31 1 30 35 1 31 32 1 32 36 1 33 35 1 33 37 1 34 36 1 34 38 1 35 39 1 37 38 1', 'C32H52O3', 484.372, 'C', 'Enc-1160', 1678, '', '', '3', 1, NULL, NULL),
(3331, 'Ceanothic acid (Emmolic acid) dimethil ester', '2a-carboxy-3b-hydroxy-A(1)-norlup-20(29)-en-28-oic acid dimethil ester', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O[CH3:28001])[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[C@@H:2]([C:1](=O)O[CH3:1001])[C@H:3](O)[C@:4]5([CH3:23])[CH3:24]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(C(=O)OC)CC[C@]23C)[C@@]4(C)[C@@H](C(=O)OC)[C@H](O)[C@]5(C)C', '[H][C@@:57]45[CH2:18][CH2:34][C@:43]3([CH3:16])[C@:49]([H])([CH2:23][CH2:25][C@:39]2([H])[C@@:47]1([H])[C@H:44]([C:150](=[CH2:109])[CH3:19])[CH2:30][CH2:37][C@:57]1([C:175](=O)O[CH3:51])[CH2:32][CH2:31][C@:43]23[CH3:15])[C@@:42]4([CH3:18])[C@@H:85]([C:177](=O)O[CH3:51])[C@H:65](O)[C@:49]5([CH3:31])[CH3:19]', '41 45 C:5 12.37 -11.36 C:10 12.37 -9.87 C:6 13.63 -12.07 C:7 14.89 -11.36 C:8 14.89 -9.87 C:9 13.63 -9.15 C:14 16.15 -9.15 C:13 16.15 -7.68 C:12 14.89 -6.93 C:11 13.63 -7.68 C:15 17.44 -9.87 C:16 18.72 -9.15 C:17 18.72 -7.68 C:18 17.44 -6.93 C:25 12.37 -8.43 C:26 14.89 -8.43 C:27 16.15 -10.61 H 17.44 -8.01 H 12.37 -12.28 H 13.63 -10.08 C:22 19.77 -6.68 C:21 19.19 -5.37 C:19 17.74 -5.53 C:20 16.78 -4.46 C:29 17.23 -3.08 C:30 15.36 -4.77 H 16.15 -6.62 C:2 11.03 -9.47 C:3 10.18 -10.61 C:4 11.03 -11.75 C:24 9.77 -12.40 C:23 11.69 -13.00 C:28 19.92 -8.39 O 19.91 -9.79 O 21.14 -7.69 O 8.78 -10.61 C:1 10.60 -8.13 O 11.55 -7.10 O 9.24 -7.83 C:1001 8.81 -6.50 C:28001 22.35 -8.40 1 2 1 3 4 1 4 5 1 5 6 1 2 6 1 1 3 1 7 8 1 8 9 1 9 10 1 6 10 1 5 7 1 11 12 1 12 13 1 13 14 1 8 14 1 7 11 1 2 15 -1 5 16 -1 7 17 -2 14 18 -2 1 19 -2 6 20 -2 21 22 1 22 23 1 14 23 1 13 21 1 23 24 -2 24 25 2 24 26 1 8 27 -1 28 29 1 29 30 1 1 30 1 2 28 1 30 31 -1 30 32 -2 13 33 -1 33 34 2 33 35 1 29 36 -1 28 37 -2 37 38 2 37 39 1 39 40 1 35 41 1', '41 45 C 12.37 -11.36 C 12.37 -9.87 C 13.63 -12.07 C 14.89 -11.36 C 14.89 -9.87 C 13.63 -9.15 C 16.15 -9.15 C 16.15 -7.68 C 14.89 -6.93 C 13.63 -7.68 C 17.44 -9.87 C 18.72 -9.15 C 18.72 -7.68 C 17.44 -6.93 C 12.37 -8.43 C 14.89 -8.43 C 16.15 -10.61 H 17.44 -8.01 H 12.37 -12.28 H 13.63 -10.08 C 19.77 -6.68 C 19.19 -5.37 C 17.74 -5.53 C 16.78 -4.46 C 17.23 -3.08 C 15.36 -4.77 H 16.15 -6.62 C 11.03 -9.47 C 10.18 -10.61 C 11.03 -11.75 C 9.77 -12.40 C 11.69 -13.00 C 19.92 -8.39 O 19.91 -9.79 O 21.14 -7.69 O 8.78 -10.61 C 10.60 -8.13 O 11.55 -7.10 O 9.24 -7.83 C 8.81 -6.50 C 22.35 -8.40 1 2 1 3 4 1 4 5 1 5 6 1 2 6 1 1 3 1 7 8 1 8 9 1 9 10 1 6 10 1 5 7 1 11 12 1 12 13 1 13 14 1 8 14 1 7 11 1 2 15 -1 5 16 -1 7 17 -2 14 18 -2 1 19 -2 6 20 -2 21 22 1 22 23 1 14 23 1 13 21 1 23 24 -2 24 25 2 24 26 1 8 27 -1 28 29 1 29 30 1 1 30 1 2 28 1 30 31 -1 30 32 -2 13 33 -1 33 34 2 33 35 1 29 36 -1 28 37 -2 37 38 2 37 39 1 39 40 1 35 41 1', '41 45 C:57 12.37 -11.36 C:42 12.37 -9.87 C:18 13.63 -12.07 C:34 14.89 -11.36 C:43 14.89 -9.87 C:49 13.63 -9.15 C:43 16.15 -9.15 C:39 16.15 -7.68 C:25 14.89 -6.93 C:23 13.63 -7.68 C:31 17.44 -9.87 C:32 18.72 -9.15 C:57 18.72 -7.68 C:47 17.44 -6.93 C:18 12.37 -8.43 C:16 14.89 -8.43 C:15 16.15 -10.61 H 17.44 -8.01 H 12.37 -12.28 H 13.63 -10.08 C:37 19.77 -6.68 C:30 19.19 -5.37 C:44 17.74 -5.53 C:150 16.78 -4.46 C:109 17.23 -3.08 C:19 15.36 -4.77 H 16.15 -6.62 C:85 11.03 -9.47 C:65 10.18 -10.61 C:49 11.03 -11.75 C:19 9.77 -12.40 C:31 11.69 -13.00 C:175 19.92 -8.39 O 19.91 -9.79 O 21.14 -7.69 O 8.78 -10.61 C:177 10.60 -8.13 O 11.55 -7.10 O 9.24 -7.83 C:51 8.81 -6.50 C:51 22.35 -8.40 1 2 1 3 4 1 4 5 1 5 6 1 2 6 1 1 3 1 7 8 1 8 9 1 9 10 1 6 10 1 5 7 1 11 12 1 12 13 1 13 14 1 8 14 1 7 11 1 2 15 -1 5 16 -1 7 17 -2 14 18 -2 1 19 -2 6 20 -2 21 22 1 22 23 1 14 23 1 13 21 1 23 24 -2 24 25 2 24 26 1 8 27 -1 28 29 1 29 30 1 1 30 1 2 28 1 30 31 -1 30 32 -2 13 33 -1 33 34 2 33 35 1 29 36 -1 28 37 -2 37 38 2 37 39 1 39 40 1 35 41 1', 'C32H50O5', 514.371, 'C', 'Enc-1162', 1211, '', '', '3', 1, NULL, NULL),
(3332, '', '3a-hydroxylup-20(29)-en-23,28-dioic acid', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[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])([C:23](=O)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@@H:19]([C:20](=[CH2:29])[CH3:30])[C@:18]45[H]', '[H][C@]34CC[C@]2([H])[C@@]1(C)CC[C@@H](O)[C@@](C)(C(=O)O)[C@]1([H])CC[C@@]2(C)[C@]3(C)CC[C@@]5(C(=O)O)CC[C@@H](C(=C)C)[C@]45[H]', '[H][C@:38]34[CH2:26][CH2:22][C@:51]2([H])[C@@:37]1([CH3:17])[CH2:33][CH2:26][C@@H:73](O)[C@@:52]([CH3:18])([C:180](=O)O)[C@:45]1([H])[CH2:21][CH2:34][C@@:42]2([CH3:16])[C@:43]3([CH3:15])[CH2:30][CH2:33][C@@:56]5([C:179](=O)O)[CH2:37][CH2:31][C@@H:47]([C:151](=[CH2:110])[CH3:19])[C@:50]45[H]', '39 43 C:5 13.08 -10.59 C:10 13.08 -9.12 C:1 11.82 -8.40 C:2 10.57 -9.12 C:3 10.57 -10.59 C:4 11.82 -11.31 C:6 14.34 -11.31 C:7 15.59 -10.59 C:8 15.59 -9.12 C:9 14.34 -8.40 C:14 16.83 -8.40 C:13 16.83 -6.96 C:12 15.59 -6.22 C:11 14.34 -6.96 C:15 18.09 -9.12 C:16 19.36 -8.40 C:17 19.36 -6.96 C:18 18.09 -6.22 C:24 10.86 -12.55 C:23 12.66 -12.50 C:25 13.08 -7.69 C:26 15.59 -7.69 C:27 16.83 -9.85 H 18.09 -7.28 H 13.08 -11.52 H 14.34 -9.34 C:22 20.40 -5.98 C:21 19.82 -4.67 C:19 18.39 -4.83 C:20 17.44 -3.78 C:29 17.88 -2.41 C:30 16.06 -4.08 H 16.83 -5.92 C:28 20.57 -7.66 O 21.78 -6.97 O 20.57 -9.06 O 12.08 -13.77 O 9.37 -11.31 O 14.06 -12.42 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 17 34 -1 34 35 1 34 36 2 20 37 1 5 38 -2 20 39 2', '39 43 C 13.08 -10.59 C 13.08 -9.12 C 11.82 -8.40 C 10.57 -9.12 C 10.57 -10.59 C 11.82 -11.31 C 14.34 -11.31 C 15.59 -10.59 C 15.59 -9.12 C 14.34 -8.40 C 16.83 -8.40 C 16.83 -6.96 C 15.59 -6.22 C 14.34 -6.96 C 18.09 -9.12 C 19.36 -8.40 C 19.36 -6.96 C 18.09 -6.22 C 10.86 -12.55 C 12.66 -12.50 C 13.08 -7.69 C 15.59 -7.69 C 16.83 -9.85 H 18.09 -7.28 H 13.08 -11.52 H 14.34 -9.34 C 20.40 -5.98 C 19.82 -4.67 C 18.39 -4.83 C 17.44 -3.78 C 17.88 -2.41 C 16.06 -4.08 H 16.83 -5.92 C 20.57 -7.66 O 21.78 -6.97 O 20.57 -9.06 O 12.08 -13.77 O 9.37 -11.31 O 14.06 -12.42 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 17 34 -1 34 35 1 34 36 2 20 37 1 5 38 -2 20 39 2', '39 43 C:45 13.08 -10.59 C:37 13.08 -9.12 C:33 11.82 -8.40 C:26 10.57 -9.12 C:73 10.57 -10.59 C:52 11.82 -11.31 C:21 14.34 -11.31 C:34 15.59 -10.59 C:42 15.59 -9.12 C:51 14.34 -8.40 C:43 16.83 -8.40 C:38 16.83 -6.96 C:26 15.59 -6.22 C:22 14.34 -6.96 C:30 18.09 -9.12 C:33 19.36 -8.40 C:56 19.36 -6.96 C:50 18.09 -6.22 C:18 10.86 -12.55 C:180 12.66 -12.50 C:17 13.08 -7.69 C:16 15.59 -7.69 C:15 16.83 -9.85 H 18.09 -7.28 H 13.08 -11.52 H 14.34 -9.34 C:37 20.40 -5.98 C:31 19.82 -4.67 C:47 18.39 -4.83 C:151 17.44 -3.78 C:110 17.88 -2.41 C:19 16.06 -4.08 H 16.83 -5.92 C:179 20.57 -7.66 O 21.78 -6.97 O 20.57 -9.06 O 12.08 -13.77 O 9.37 -11.31 O 14.06 -12.42 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 17 34 -1 34 35 1 34 36 2 20 37 1 5 38 -2 20 39 2', 'C30H46O5', 486.35, 'C+P', 'Enc-1164', 1817, '', '', '3', 1, NULL, NULL),
(3333, '', '3a-hydroxylup-20(29)-en-23,28-dioic acid dimethyl ester', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[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])([C:23](=O)O[CH3:23001])[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[CH3:28001])[CH2:22][CH2:21][C@@H:19]([C:20](=[CH2:29])[CH3:30])[C@:18]45[H]', '[H][C@]34CC[C@]2([H])[C@@]1(C)CC[C@@H](O)[C@@](C)(C(=O)OC)[C@]1([H])CC[C@@]2(C)[C@]3(C)CC[C@@]5(C(=O)OC)CC[C@@H](C(=C)C)[C@]45[H]', '[H][C@:38]34[CH2:26][CH2:22][C@:51]2([H])[C@@:37]1([CH3:17])[CH2:32][CH2:25][C@@H:73](O)[C@@:52]([CH3:17])([C:178](=O)O[CH3:52])[C@:45]1([H])[CH2:21][CH2:34][C@@:41]2([CH3:16])[C@:43]3([CH3:15])[CH2:30][CH2:32][C@@:57]5([C:177](=O)O[CH3:51])[CH2:37][CH2:31][C@@H:47]([C:151](=[CH2:110])[CH3:19])[C@:50]45[H]', '41 45 H 16.22 -5.31 H 13.73 -8.73 H 12.47 -10.91 H 17.48 -6.67 C:29 17.27 -1.80 C:23001 12.29 -14.30 C:28001 22.39 -7.06 C:30 15.45 -3.47 C:25 12.47 -7.08 C:27 16.22 -9.24 C:26 14.98 -7.08 C:24 10.25 -11.94 O 13.45 -11.81 O 19.97 -8.45 O 8.76 -10.70 C:2 9.96 -8.51 C:21 19.22 -4.06 C:12 14.98 -5.61 C:11 13.73 -6.35 C:6 13.73 -10.70 C:1 11.21 -7.79 C:22 19.80 -5.37 C:7 14.98 -9.98 C:15 17.48 -8.51 C:16 18.76 -7.79 O 11.47 -13.16 O 21.18 -6.36 C:20 16.83 -3.17 C:23 12.05 -11.89 C:28 19.97 -7.05 C:3 9.96 -9.98 C:19 17.78 -4.22 C:13 16.22 -6.35 C:9 13.73 -7.79 C:5 12.47 -9.98 C:18 17.48 -5.61 C:10 12.47 -8.51 C:14 16.22 -7.79 C:8 14.98 -8.51 C:4 11.21 -10.70 C:17 18.76 -6.35 33 1 -1 34 2 -2 35 3 -2 36 4 -2 5 28 2 6 26 1 7 27 1 8 28 1 37 9 -1 38 10 -2 39 11 -1 40 12 -1 13 29 2 14 30 2 31 15 -2 16 21 1 16 31 1 17 22 1 17 32 1 18 19 1 18 33 1 19 34 1 20 23 1 20 35 1 21 37 1 22 41 1 23 39 1 24 25 1 24 38 1 25 41 1 26 29 1 27 30 1 32 28 -2 40 29 -2 41 30 -1 31 40 1 32 36 1 33 36 1 33 38 1 34 37 1 34 39 1 35 37 1 35 40 1 36 41 1 38 39 1', '41 45 H 16.22 -5.31 H 13.73 -8.73 H 12.47 -10.91 H 17.48 -6.67 C 17.27 -1.80 C 12.29 -14.30 C 22.39 -7.06 C 15.45 -3.47 C 12.47 -7.08 C 16.22 -9.24 C 14.98 -7.08 C 10.25 -11.94 O 13.45 -11.81 O 19.97 -8.45 O 8.76 -10.70 C 9.96 -8.51 C 19.22 -4.06 C 14.98 -5.61 C 13.73 -6.35 C 13.73 -10.70 C 11.21 -7.79 C 19.80 -5.37 C 14.98 -9.98 C 17.48 -8.51 C 18.76 -7.79 O 11.47 -13.16 O 21.18 -6.36 C 16.83 -3.17 C 12.05 -11.89 C 19.97 -7.05 C 9.96 -9.98 C 17.78 -4.22 C 16.22 -6.35 C 13.73 -7.79 C 12.47 -9.98 C 17.48 -5.61 C 12.47 -8.51 C 16.22 -7.79 C 14.98 -8.51 C 11.21 -10.70 C 18.76 -6.35 33 1 -1 34 2 -2 35 3 -2 36 4 -2 5 28 2 6 26 1 7 27 1 8 28 1 37 9 -1 38 10 -2 39 11 -1 40 12 -1 13 29 2 14 30 2 31 15 -2 16 21 1 16 31 1 17 22 1 17 32 1 18 19 1 18 33 1 19 34 1 20 23 1 20 35 1 21 37 1 22 41 1 23 39 1 24 25 1 24 38 1 25 41 1 26 29 1 27 30 1 32 28 -2 40 29 -2 41 30 -1 31 40 1 32 36 1 33 36 1 33 38 1 34 37 1 34 39 1 35 37 1 35 40 1 36 41 1 38 39 1', '41 45 H 16.22 -5.31 H 13.73 -8.73 H 12.47 -10.91 H 17.48 -6.67 C:110 17.27 -1.80 C:52 12.29 -14.30 C:51 22.39 -7.06 C:19 15.45 -3.47 C:17 12.47 -7.08 C:15 16.22 -9.24 C:16 14.98 -7.08 C:17 10.25 -11.94 O 13.45 -11.81 O 19.97 -8.45 O 8.76 -10.70 C:25 9.96 -8.51 C:31 19.22 -4.06 C:26 14.98 -5.61 C:22 13.73 -6.35 C:21 13.73 -10.70 C:32 11.21 -7.79 C:37 19.80 -5.37 C:34 14.98 -9.98 C:30 17.48 -8.51 C:32 18.76 -7.79 O 11.47 -13.16 O 21.18 -6.36 C:151 16.83 -3.17 C:178 12.05 -11.89 C:177 19.97 -7.05 C:73 9.96 -9.98 C:47 17.78 -4.22 C:38 16.22 -6.35 C:51 13.73 -7.79 C:45 12.47 -9.98 C:50 17.48 -5.61 C:37 12.47 -8.51 C:43 16.22 -7.79 C:41 14.98 -8.51 C:52 11.21 -10.70 C:57 18.76 -6.35 33 1 -1 34 2 -2 35 3 -2 36 4 -2 5 28 2 6 26 1 7 27 1 8 28 1 37 9 -1 38 10 -2 39 11 -1 40 12 -1 13 29 2 14 30 2 31 15 -2 16 21 1 16 31 1 17 22 1 17 32 1 18 19 1 18 33 1 19 34 1 20 23 1 20 35 1 21 37 1 22 41 1 23 39 1 24 25 1 24 38 1 25 41 1 26 29 1 27 30 1 32 28 -2 40 29 -2 41 30 -1 31 40 1 32 36 1 33 36 1 33 38 1 34 37 1 34 39 1 35 37 1 35 40 1 36 41 1 38 39 1', 'C32H50O5', 514.371, 'C', 'Enc-1164b', 1817, '', '', '3', 1, NULL, NULL),
(3334, '', '3a-acetoxylup-20(29)-en-23,28-dioic acid', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[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]([CH3:24])([C:23](=O)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@@H:19]([C:20](=[CH2:29])[CH3:30])[C@:18]45[H]', '[H][C@]34CC[C@]2([H])[C@@]1(C)CC[C@@H](OC(C)=O)[C@@](C)(C(=O)O)[C@]1([H])CC[C@@]2(C)[C@]3(C)CC[C@@]5(C(=O)O)CC[C@@H](C(=C)C)[C@]45[H]', '[H][C@:38]34[CH2:26][CH2:21][C@:51]2([H])[C@@:37]1([CH3:17])[CH2:33][CH2:23][C@@H:76](O[C:170]([CH3:21])=O)[C@@:50]([CH3:17])([C:178](=O)O)[C@:46]1([H])[CH2:21][CH2:34][C@@:42]2([CH3:16])[C@:43]3([CH3:15])[CH2:30][CH2:33][C@@:56]5([C:179](=O)O)[CH2:37][CH2:31][C@@H:47]([C:151](=[CH2:110])[CH3:20])[C@:50]45[H]', '42 46 C:5 14.26 -10.54 C:10 14.26 -9.06 C:1 13.00 -8.34 C:2 11.75 -9.06 C:3 11.75 -10.54 C:4 13.00 -11.26 C:6 15.52 -11.26 C:7 16.77 -10.54 C:8 16.77 -9.06 C:9 15.52 -8.34 C:14 18.01 -8.34 C:13 18.01 -6.91 C:12 16.77 -6.17 C:11 15.52 -6.91 C:15 19.28 -9.06 C:16 20.55 -8.34 C:17 20.55 -6.91 C:18 19.28 -6.17 C:24 12.04 -12.50 C:23 13.84 -12.45 C:25 14.26 -7.63 C:26 16.77 -7.63 C:27 18.01 -9.80 H 19.28 -7.23 H 14.26 -11.47 H 15.52 -9.28 C:22 21.59 -5.93 C:21 21.01 -4.62 C:19 19.58 -4.78 C:20 18.63 -3.73 C:29 19.07 -2.36 C:30 17.24 -4.03 H 18.01 -5.87 C:28 21.76 -7.60 O 22.96 -6.92 O 21.76 -9.00 O 13.26 -13.72 O 10.55 -11.26 O 15.24 -12.37 C:3001 9.32 -10.58 C:3002 8.12 -11.30 O 9.30 -9.17 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 17 34 -1 34 35 1 34 36 2 20 37 1 5 38 -2 20 39 2 38 40 1 40 41 1 40 42 2', '42 46 C 14.26 -10.54 C 14.26 -9.06 C 13.00 -8.34 C 11.75 -9.06 C 11.75 -10.54 C 13.00 -11.26 C 15.52 -11.26 C 16.77 -10.54 C 16.77 -9.06 C 15.52 -8.34 C 18.01 -8.34 C 18.01 -6.91 C 16.77 -6.17 C 15.52 -6.91 C 19.28 -9.06 C 20.55 -8.34 C 20.55 -6.91 C 19.28 -6.17 C 12.04 -12.50 C 13.84 -12.45 C 14.26 -7.63 C 16.77 -7.63 C 18.01 -9.80 H 19.28 -7.23 H 14.26 -11.47 H 15.52 -9.28 C 21.59 -5.93 C 21.01 -4.62 C 19.58 -4.78 C 18.63 -3.73 C 19.07 -2.36 C 17.24 -4.03 H 18.01 -5.87 C 21.76 -7.60 O 22.96 -6.92 O 21.76 -9.00 O 13.26 -13.72 O 10.55 -11.26 O 15.24 -12.37 C 9.32 -10.58 C 8.12 -11.30 O 9.30 -9.17 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 17 34 -1 34 35 1 34 36 2 20 37 1 5 38 -2 20 39 2 38 40 1 40 41 1 40 42 2', '42 46 C:46 14.26 -10.54 C:37 14.26 -9.06 C:33 13.00 -8.34 C:23 11.75 -9.06 C:76 11.75 -10.54 C:50 13.00 -11.26 C:21 15.52 -11.26 C:34 16.77 -10.54 C:42 16.77 -9.06 C:51 15.52 -8.34 C:43 18.01 -8.34 C:38 18.01 -6.91 C:26 16.77 -6.17 C:21 15.52 -6.91 C:30 19.28 -9.06 C:33 20.55 -8.34 C:56 20.55 -6.91 C:50 19.28 -6.17 C:17 12.04 -12.50 C:178 13.84 -12.45 C:17 14.26 -7.63 C:16 16.77 -7.63 C:15 18.01 -9.80 H 19.28 -7.23 H 14.26 -11.47 H 15.52 -9.28 C:37 21.59 -5.93 C:31 21.01 -4.62 C:47 19.58 -4.78 C:151 18.63 -3.73 C:110 19.07 -2.36 C:20 17.24 -4.03 H 18.01 -5.87 C:179 21.76 -7.60 O 22.96 -6.92 O 21.76 -9.00 O 13.26 -13.72 O 10.55 -11.26 O 15.24 -12.37 C:170 9.32 -10.58 C:21 8.12 -11.30 O 9.30 -9.17 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 17 34 -1 34 35 1 34 36 2 20 37 1 5 38 -2 20 39 2 38 40 1 40 41 1 40 42 2', 'C32H48O6', 528.371, 'P+C', 'Enc-1164c', 1817, '', '', '3', 1, NULL, NULL),
(3335, 'Melaleucic acid', '3b-Hydroxylup-20(29)-en-27,28-dioic acid', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O[CH3:28001])[CH2:16][CH2:15][C@:14]23[C:27](=O)O[CH3:27001])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@:4]5([CH3:23])[CH3:24]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(C(=O)OC)CC[C@]23C(=O)OC)[C@@]4(C)CC[C@H](O)[C@]5(C)C', '[H][C@@:55]45[CH2:18][CH2:34][C@:40]3([CH3:17])[C@:51]([H])([CH2:20][CH2:27][C@:38]2([H])[C@@:52]1([H])[C@H:47]([C:149](=[CH2:110])[CH3:19])[CH2:30][CH2:37][C@:56]1([C:176](=O)O[CH3:51])[CH2:38][CH2:26][C@:60]23[C:175](=O)O[CH3:50])[C@@:37]4([CH3:16])[CH2:40][CH2:27][C@H:78](O)[C@:38]5([CH3:28])[CH3:15]', '41 45 C:5 12.48 -11.16 C:10 12.48 -9.69 C:1 11.22 -8.97 C:2 9.97 -9.69 C:3 9.97 -11.16 C:4 11.22 -11.88 C:6 13.74 -11.88 C:7 14.99 -11.16 C:8 14.99 -9.69 C:9 13.74 -8.97 C:14 16.24 -8.97 C:13 16.24 -7.53 C:12 14.99 -6.79 C:11 13.74 -7.53 C:15 17.50 -9.69 C:16 18.77 -8.97 C:17 18.77 -7.53 C:18 17.50 -6.79 C:24 10.26 -13.12 C:23 12.06 -13.07 C:25 12.48 -8.26 C:26 14.99 -8.26 C:27 16.24 -10.42 H 17.50 -7.85 H 12.48 -12.09 H 13.74 -9.91 C:22 19.81 -6.55 C:21 19.23 -5.24 C:19 17.80 -5.40 C:20 16.85 -4.35 C:29 17.29 -2.98 C:30 15.46 -4.65 H 16.24 -6.49 C:28 19.98 -8.23 O 19.98 -9.63 O 15.66 -11.69 O 8.77 -11.88 O 17.58 -10.84 O 21.20 -7.53 C:28001 22.41 -8.23 C:27001 17.88 -12.21 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 17 34 -1 34 35 2 23 36 2 5 37 -1 23 38 1 34 39 1 39 40 1 38 41 1', '41 45 C 12.48 -11.16 C 12.48 -9.69 C 11.22 -8.97 C 9.97 -9.69 C 9.97 -11.16 C 11.22 -11.88 C 13.74 -11.88 C 14.99 -11.16 C 14.99 -9.69 C 13.74 -8.97 C 16.24 -8.97 C 16.24 -7.53 C 14.99 -6.79 C 13.74 -7.53 C 17.50 -9.69 C 18.77 -8.97 C 18.77 -7.53 C 17.50 -6.79 C 10.26 -13.12 C 12.06 -13.07 C 12.48 -8.26 C 14.99 -8.26 C 16.24 -10.42 H 17.50 -7.85 H 12.48 -12.09 H 13.74 -9.91 C 19.81 -6.55 C 19.23 -5.24 C 17.80 -5.40 C 16.85 -4.35 C 17.29 -2.98 C 15.46 -4.65 H 16.24 -6.49 C 19.98 -8.23 O 19.98 -9.63 O 15.66 -11.69 O 8.77 -11.88 O 17.58 -10.84 O 21.20 -7.53 C 22.41 -8.23 C 17.88 -12.21 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 17 34 -1 34 35 2 23 36 2 5 37 -1 23 38 1 34 39 1 39 40 1 38 41 1', '41 45 C:55 12.48 -11.16 C:37 12.48 -9.69 C:40 11.22 -8.97 C:27 9.97 -9.69 C:78 9.97 -11.16 C:38 11.22 -11.88 C:18 13.74 -11.88 C:34 14.99 -11.16 C:40 14.99 -9.69 C:51 13.74 -8.97 C:60 16.24 -8.97 C:38 16.24 -7.53 C:27 14.99 -6.79 C:20 13.74 -7.53 C:26 17.50 -9.69 C:38 18.77 -8.97 C:56 18.77 -7.53 C:52 17.50 -6.79 C:15 10.26 -13.12 C:28 12.06 -13.07 C:16 12.48 -8.26 C:17 14.99 -8.26 C:175 16.24 -10.42 H 17.50 -7.85 H 12.48 -12.09 H 13.74 -9.91 C:37 19.81 -6.55 C:30 19.23 -5.24 C:47 17.80 -5.40 C:149 16.85 -4.35 C:110 17.29 -2.98 C:19 15.46 -4.65 H 16.24 -6.49 C:176 19.98 -8.23 O 19.98 -9.63 O 15.66 -11.69 O 8.77 -11.88 O 17.58 -10.84 O 21.20 -7.53 C:51 22.41 -8.23 C:50 17.88 -12.21 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 17 34 -1 34 35 2 23 36 2 5 37 -1 23 38 1 34 39 1 39 40 1 38 41 1', 'C32H50O5', 514.371, 'C', 'Enc-1166', 2435, 'Igual a M-294', '', '3', 1, NULL, NULL),
(3336, '', '3a,11a,23-trihydroxylup-20(29)-en-28-oic acid', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([C@H:11](O)[CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[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([CH3:24])[CH2:23]O', '[H][C@@]45CC[C@]3(C)[C@]([H])([C@H](O)C[C@]2([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(C(=O)O)CC[C@]23C)[C@@]4(C)CC[C@@H](O)[C@@]5(C)CO', '[H][C@@:44]45[CH2:18][CH2:36][C@:43]3([CH3:17])[C@:56]([H])([C@H:70](O)[CH2:39][C@:38]2([H])[C@@:50]1([H])[C@H:48]([C:151](=[CH2:110])[CH3:20])[CH2:31][CH2:37][C@:57]1([C:179](=O)O)[CH2:33][CH2:30][C@:43]23[CH3:15])[C@@:40]4([CH3:18])[CH2:36][CH2:27][C@@H:76](O)[C@@:41]5([CH3:18])[CH2:72]O', '39 43 C:5 13.60 -10.55 C:10 13.60 -9.08 C:1 12.34 -8.36 C:2 11.09 -9.08 C:3 11.09 -10.55 C:4 12.34 -11.27 C:6 14.86 -11.27 C:7 16.11 -10.55 C:8 16.11 -9.08 C:9 14.86 -8.36 C:14 17.36 -8.36 C:13 17.36 -6.92 C:12 16.11 -6.18 C:11 14.86 -6.92 C:15 18.63 -9.08 C:16 19.90 -8.36 C:17 19.90 -6.92 C:18 18.63 -6.18 C:24 11.38 -12.51 C:23 13.18 -12.46 C:25 13.60 -7.65 C:26 16.11 -7.65 C:27 17.36 -9.81 H 18.63 -7.24 H 13.60 -11.48 H 14.86 -9.30 C:22 20.94 -5.94 C:21 20.36 -4.63 C:19 18.93 -4.79 C:20 17.97 -3.74 C:29 18.42 -2.36 C:30 16.58 -4.04 H 17.36 -5.88 C:28 21.11 -7.62 O 22.32 -6.93 O 21.11 -9.02 O 9.89 -11.27 O 13.64 -6.24 O 12.60 -13.73 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 17 34 -1 34 35 1 34 36 2 5 37 -2 14 38 -2 20 39 1', '39 43 C 13.60 -10.55 C 13.60 -9.08 C 12.34 -8.36 C 11.09 -9.08 C 11.09 -10.55 C 12.34 -11.27 C 14.86 -11.27 C 16.11 -10.55 C 16.11 -9.08 C 14.86 -8.36 C 17.36 -8.36 C 17.36 -6.92 C 16.11 -6.18 C 14.86 -6.92 C 18.63 -9.08 C 19.90 -8.36 C 19.90 -6.92 C 18.63 -6.18 C 11.38 -12.51 C 13.18 -12.46 C 13.60 -7.65 C 16.11 -7.65 C 17.36 -9.81 H 18.63 -7.24 H 13.60 -11.48 H 14.86 -9.30 C 20.94 -5.94 C 20.36 -4.63 C 18.93 -4.79 C 17.97 -3.74 C 18.42 -2.36 C 16.58 -4.04 H 17.36 -5.88 C 21.11 -7.62 O 22.32 -6.93 O 21.11 -9.02 O 9.89 -11.27 O 13.64 -6.24 O 12.60 -13.73 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 17 34 -1 34 35 1 34 36 2 5 37 -2 14 38 -2 20 39 1', '39 43 C:44 13.60 -10.55 C:40 13.60 -9.08 C:36 12.34 -8.36 C:27 11.09 -9.08 C:76 11.09 -10.55 C:41 12.34 -11.27 C:18 14.86 -11.27 C:36 16.11 -10.55 C:43 16.11 -9.08 C:56 14.86 -8.36 C:43 17.36 -8.36 C:38 17.36 -6.92 C:39 16.11 -6.18 C:70 14.86 -6.92 C:30 18.63 -9.08 C:33 19.90 -8.36 C:57 19.90 -6.92 C:50 18.63 -6.18 C:18 11.38 -12.51 C:72 13.18 -12.46 C:18 13.60 -7.65 C:17 16.11 -7.65 C:15 17.36 -9.81 H 18.63 -7.24 H 13.60 -11.48 H 14.86 -9.30 C:37 20.94 -5.94 C:31 20.36 -4.63 C:48 18.93 -4.79 C:151 17.97 -3.74 C:110 18.42 -2.36 C:20 16.58 -4.04 H 17.36 -5.88 C:179 21.11 -7.62 O 22.32 -6.93 O 21.11 -9.02 O 9.89 -11.27 O 13.64 -6.24 O 12.60 -13.73 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 17 34 -1 34 35 1 34 36 2 5 37 -2 14 38 -2 20 39 1', 'C30H48O5', 488.35, 'P', 'Enc-1167b', 2313, '', '', '3', 1, NULL, NULL),
(3337, 'Skimmianone', '23-Acetoxy-3-oxolup-20(29)-en-30-al', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH:30]=O)[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C:3](=O)[C@@:4]5([CH3:24])[CH2:23]O[C:23001]([CH3:23002])=O', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)C=O)CC[C@]1(C)CC[C@]23C)[C@@]4(C)CCC(=O)[C@@]5(C)COC(C)=O', '[H][C@@:50]45[CH2:20][CH2:34][C@:41]3([CH3:18])[C@:50]([H])([CH2:23][CH2:29][C@:38]2([H])[C@@:46]1([H])[C@H:51]([C:169](=[CH2:119])[CH:181]=O)[CH2:28][CH2:41][C@:45]1([CH3:20])[CH2:35][CH2:28][C@:44]23[CH3:16])[C@@:37]4([CH3:16])[CH2:39][CH2:33][C:218](=O)[C@@:48]5([CH3:17])[CH2:66]O[C:172]([CH3:21])=O', '40 44 H 13.74 -10.96 H 17.50 -5.36 H 15.00 -8.78 H 18.76 -6.72 C:29 18.55 -1.86 C:23 13.32 -11.94 C:24 11.53 -11.99 C:28 20.03 -4.95 C:25 13.74 -7.13 C:27 17.50 -9.29 C:26 16.25 -7.13 O 15.78 -2.49 O 10.04 -10.75 C:30 16.72 -3.53 C:2 11.24 -8.56 C:21 20.49 -4.12 C:22 21.07 -5.42 C:12 16.25 -5.66 C:11 15.00 -6.40 C:6 15.00 -10.75 C:1 12.49 -7.84 C:16 20.03 -7.84 C:7 16.25 -10.03 C:15 18.76 -8.56 C:20 18.11 -3.23 C:3 11.24 -10.03 C:19 19.06 -4.28 C:4 12.49 -10.75 C:5 13.74 -10.03 C:13 17.50 -6.40 C:9 15.00 -7.84 C:17 20.03 -6.40 C:18 18.76 -5.66 C:10 13.74 -8.56 C:14 17.50 -7.84 C:8 16.25 -8.56 O 14.72 -11.86 C:23001 15.48 -13.03 C:23002 16.88 -12.96 O 14.85 -14.28 29 1 -2 30 2 -1 31 3 -2 33 4 -2 5 25 2 28 6 -2 28 7 -1 32 8 -1 34 9 -1 35 10 -2 36 11 -1 12 14 2 13 26 2 14 25 1 15 21 1 15 26 1 16 17 1 16 27 1 17 32 1 18 19 1 18 30 1 19 31 1 20 23 1 20 29 1 21 34 1 22 24 1 22 32 1 23 36 1 24 35 1 27 25 -2 26 28 1 27 33 1 28 29 1 29 34 1 30 33 1 30 35 1 31 34 1 31 36 1 32 33 1 35 36 1 6 37 1 37 38 1 38 39 1 38 40 2', '40 44 H 13.74 -10.96 H 17.50 -5.36 H 15.00 -8.78 H 18.76 -6.72 C 18.55 -1.86 C 13.32 -11.94 C 11.53 -11.99 C 20.03 -4.95 C 13.74 -7.13 C 17.50 -9.29 C 16.25 -7.13 O 15.78 -2.49 O 10.04 -10.75 C 16.72 -3.53 C 11.24 -8.56 C 20.49 -4.12 C 21.07 -5.42 C 16.25 -5.66 C 15.00 -6.40 C 15.00 -10.75 C 12.49 -7.84 C 20.03 -7.84 C 16.25 -10.03 C 18.76 -8.56 C 18.11 -3.23 C 11.24 -10.03 C 19.06 -4.28 C 12.49 -10.75 C 13.74 -10.03 C 17.50 -6.40 C 15.00 -7.84 C 20.03 -6.40 C 18.76 -5.66 C 13.74 -8.56 C 17.50 -7.84 C 16.25 -8.56 O 14.72 -11.86 C 15.48 -13.03 C 16.88 -12.96 O 14.85 -14.28 29 1 -2 30 2 -1 31 3 -2 33 4 -2 5 25 2 28 6 -2 28 7 -1 32 8 -1 34 9 -1 35 10 -2 36 11 -1 12 14 2 13 26 2 14 25 1 15 21 1 15 26 1 16 17 1 16 27 1 17 32 1 18 19 1 18 30 1 19 31 1 20 23 1 20 29 1 21 34 1 22 24 1 22 32 1 23 36 1 24 35 1 27 25 -2 26 28 1 27 33 1 28 29 1 29 34 1 30 33 1 30 35 1 31 34 1 31 36 1 32 33 1 35 36 1 6 37 1 37 38 1 38 39 1 38 40 2', '40 44 H 13.74 -10.96 H 17.50 -5.36 H 15.00 -8.78 H 18.76 -6.72 C:119 18.55 -1.86 C:66 13.32 -11.94 C:17 11.53 -11.99 C:20 20.03 -4.95 C:16 13.74 -7.13 C:16 17.50 -9.29 C:18 16.25 -7.13 O 15.78 -2.49 O 10.04 -10.75 C:181 16.72 -3.53 C:33 11.24 -8.56 C:28 20.49 -4.12 C:41 21.07 -5.42 C:29 16.25 -5.66 C:23 15.00 -6.40 C:20 15.00 -10.75 C:39 12.49 -7.84 C:35 20.03 -7.84 C:34 16.25 -10.03 C:28 18.76 -8.56 C:169 18.11 -3.23 C:218 11.24 -10.03 C:51 19.06 -4.28 C:48 12.49 -10.75 C:50 13.74 -10.03 C:38 17.50 -6.40 C:50 15.00 -7.84 C:45 20.03 -6.40 C:46 18.76 -5.66 C:37 13.74 -8.56 C:44 17.50 -7.84 C:41 16.25 -8.56 O 14.72 -11.86 C:172 15.48 -13.03 C:21 16.88 -12.96 O 14.85 -14.28 29 1 -2 30 2 -1 31 3 -2 33 4 -2 5 25 2 28 6 -2 28 7 -1 32 8 -1 34 9 -1 35 10 -2 36 11 -1 12 14 2 13 26 2 14 25 1 15 21 1 15 26 1 16 17 1 16 27 1 17 32 1 18 19 1 18 30 1 19 31 1 20 23 1 20 29 1 21 34 1 22 24 1 22 32 1 23 36 1 24 35 1 27 25 -2 26 28 1 27 33 1 28 29 1 29 34 1 30 33 1 30 35 1 31 34 1 31 36 1 32 33 1 35 36 1 6 37 1 37 38 1 38 39 1 38 40 2', 'C32H48O4', 496.372, 'C', 'Enc-1169', 1868, '', '', '3', 1, NULL, NULL),
(3338, 'Betulinic acid acetate', '3b-Acetoxilup-20(29)-en-28-oic acid', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[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:3001]([CH3:3002])=O)[C@@:4]5([CH3:24])[CH3:23]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(C(=O)O)CC[C@]23C)[C@@]4(C)CC[C@H](OC(C)=O)[C@@]5(C)C', '[H][C@@:55]45[CH2:21][CH2:34][C@:41]3([CH3:16])[C@:50]([H])([CH2:24][CH2:25][C@:38]2([H])[C@@:49]1([H])[C@H:47]([C:150](=[CH2:110])[CH3:19])[CH2:30][CH2:37][C@:56]1([C:183](=O)O)[CH2:32][CH2:31][C@:42]23[CH3:15])[C@@:37]4([CH3:16])[CH2:38][CH2:18][C@H:81](O[C:171]([CH3:21])=O)[C@@:38]5([CH3:16])[CH3:28]', '40 44 H 14.27 -15.17 H 18.04 -9.57 H 15.54 -12.99 H 19.30 -10.93 C:29 19.09 -6.06 C:30 17.26 -7.73 C:3002 8.14 -15.00 C:24 12.05 -16.20 C:23 13.85 -16.15 C:25 14.27 -11.34 C:27 18.04 -13.50 C:26 16.79 -11.34 O 9.34 -12.88 O 21.78 -12.71 O 22.99 -10.62 C:2 11.76 -12.77 C:21 21.03 -8.32 C:12 16.79 -9.87 C:11 15.54 -10.61 C:6 15.54 -14.96 C:1 13.01 -12.05 C:22 21.61 -9.63 C:7 16.79 -14.24 C:15 19.30 -12.77 C:16 20.57 -12.05 O 10.56 -14.96 C:20 18.65 -7.43 C:3001 9.34 -14.28 C:28 21.78 -11.31 C:3 11.76 -14.24 C:19 19.60 -8.48 C:4 13.01 -14.96 C:5 14.27 -14.24 C:13 18.04 -10.61 C:9 15.54 -12.05 C:18 19.30 -9.87 C:10 14.27 -12.77 C:14 18.04 -12.05 C:8 16.79 -12.77 C:17 20.57 -10.61 33 1 -2 34 2 -1 35 3 -2 36 4 -2 5 27 2 6 27 1 7 28 1 32 8 -1 32 9 -2 37 10 -1 38 11 -2 39 12 -1 13 28 2 14 29 2 15 29 1 16 21 1 16 30 1 17 22 1 17 31 1 18 19 1 18 34 1 19 35 1 20 23 1 20 33 1 21 37 1 22 40 1 23 39 1 24 25 1 24 38 1 25 40 1 26 28 1 30 26 -1 31 27 -2 40 29 -1 30 32 1 31 36 1 32 33 1 33 37 1 34 36 1 34 38 1 35 37 1 35 39 1 36 40 1 38 39 1', '40 44 H 14.27 -15.17 H 18.04 -9.57 H 15.54 -12.99 H 19.30 -10.93 C 19.09 -6.06 C 17.26 -7.73 C 8.14 -15.00 C 12.05 -16.20 C 13.85 -16.15 C 14.27 -11.34 C 18.04 -13.50 C 16.79 -11.34 O 9.34 -12.88 O 21.78 -12.71 O 22.99 -10.62 C 11.76 -12.77 C 21.03 -8.32 C 16.79 -9.87 C 15.54 -10.61 C 15.54 -14.96 C 13.01 -12.05 C 21.61 -9.63 C 16.79 -14.24 C 19.30 -12.77 C 20.57 -12.05 O 10.56 -14.96 C 18.65 -7.43 C 9.34 -14.28 C 21.78 -11.31 C 11.76 -14.24 C 19.60 -8.48 C 13.01 -14.96 C 14.27 -14.24 C 18.04 -10.61 C 15.54 -12.05 C 19.30 -9.87 C 14.27 -12.77 C 18.04 -12.05 C 16.79 -12.77 C 20.57 -10.61 33 1 -2 34 2 -1 35 3 -2 36 4 -2 5 27 2 6 27 1 7 28 1 32 8 -1 32 9 -2 37 10 -1 38 11 -2 39 12 -1 13 28 2 14 29 2 15 29 1 16 21 1 16 30 1 17 22 1 17 31 1 18 19 1 18 34 1 19 35 1 20 23 1 20 33 1 21 37 1 22 40 1 23 39 1 24 25 1 24 38 1 25 40 1 26 28 1 30 26 -1 31 27 -2 40 29 -1 30 32 1 31 36 1 32 33 1 33 37 1 34 36 1 34 38 1 35 37 1 35 39 1 36 40 1 38 39 1', '40 44 H 14.27 -15.17 H 18.04 -9.57 H 15.54 -12.99 H 19.30 -10.93 C:110 19.09 -6.06 C:19 17.26 -7.73 C:21 8.14 -15.00 C:16 12.05 -16.20 C:28 13.85 -16.15 C:16 14.27 -11.34 C:15 18.04 -13.50 C:16 16.79 -11.34 O 9.34 -12.88 O 21.78 -12.71 O 22.99 -10.62 C:18 11.76 -12.77 C:30 21.03 -8.32 C:25 16.79 -9.87 C:24 15.54 -10.61 C:21 15.54 -14.96 C:38 13.01 -12.05 C:37 21.61 -9.63 C:34 16.79 -14.24 C:31 19.30 -12.77 C:32 20.57 -12.05 O 10.56 -14.96 C:150 18.65 -7.43 C:171 9.34 -14.28 C:183 21.78 -11.31 C:81 11.76 -14.24 C:47 19.60 -8.48 C:38 13.01 -14.96 C:55 14.27 -14.24 C:38 18.04 -10.61 C:50 15.54 -12.05 C:49 19.30 -9.87 C:37 14.27 -12.77 C:42 18.04 -12.05 C:41 16.79 -12.77 C:56 20.57 -10.61 33 1 -2 34 2 -1 35 3 -2 36 4 -2 5 27 2 6 27 1 7 28 1 32 8 -1 32 9 -2 37 10 -1 38 11 -2 39 12 -1 13 28 2 14 29 2 15 29 1 16 21 1 16 30 1 17 22 1 17 31 1 18 19 1 18 34 1 19 35 1 20 23 1 20 33 1 21 37 1 22 40 1 23 39 1 24 25 1 24 38 1 25 40 1 26 28 1 30 26 -1 31 27 -2 40 29 -1 30 32 1 31 36 1 32 33 1 33 37 1 34 36 1 34 38 1 35 37 1 35 39 1 36 40 1 38 39 1', 'C32H50O4', 498.372, 'C', 'Enc-1170', 1211, '', '', '3', 1, NULL, NULL),
(3339, 'Betulinic acid acetate methyl ester', '3b-Acetoxilup-20(29)-en-28-oic acid methyl ester', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O[CH3:28001])[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O[C:3001]([CH3:3002])=O)[C@:4]5([CH3:23])[CH3:24]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(C(=O)OC)CC[C@]23C)[C@@]4(C)CC[C@H](OC(C)=O)[C@]5(C)C', '[H][C@@:55]45[CH2:18][CH2:34][C@:41]3([CH3:16])[C@:50]([H])([CH2:21][CH2:25][C@:38]2([H])[C@@:47]1([H])[C@H:49]([C:151](=[CH2:110])[CH3:19])[CH2:31][CH2:37][C@:57]1([C:177](=O)O[CH3:9999])[CH2:32][CH2:31][C@:42]23[CH3:15])[C@@:37]4([CH3:16])[CH2:38][CH2:24][C@H:81](O[C:9999]([CH3:9999])=O)[C@:38]5([CH3:28])[CH3:17]', '41 45 H 13.65 -15.17 H 17.42 -9.57 H 14.92 -12.99 H 18.68 -10.93 C:29 18.47 -6.06 C:28001 23.58 -11.33 C:30 16.64 -7.73 C:3002 7.52 -15.00 C:23 13.23 -16.15 C:24 11.43 -16.20 C:25 13.65 -11.34 C:27 17.42 -13.50 C:26 16.17 -11.34 O 8.72 -12.88 O 21.16 -12.71 C:2 11.14 -12.77 C:21 20.41 -8.32 C:12 16.17 -9.87 C:11 14.92 -10.61 C:6 14.92 -14.96 C:1 12.39 -12.05 C:22 20.99 -9.63 C:7 16.17 -14.24 C:15 18.68 -12.77 C:16 19.95 -12.05 O 22.37 -10.62 O 9.94 -14.96 C:20 18.03 -7.43 C:3001 8.72 -14.28 C:28 21.16 -11.31 C:3 11.14 -14.24 C:19 18.98 -8.48 C:4 12.39 -14.96 C:5 13.65 -14.24 C:13 17.42 -10.61 C:9 14.92 -12.05 C:18 18.68 -9.87 C:10 13.65 -12.77 C:14 17.42 -12.05 C:8 16.17 -12.77 C:17 19.95 -10.61 34 1 -2 35 2 -1 36 3 -2 37 4 -2 5 28 2 6 26 1 7 28 1 8 29 1 33 9 -2 33 10 -1 38 11 -1 39 12 -2 40 13 -1 14 29 2 15 30 2 16 21 1 16 31 1 17 22 1 17 32 1 18 19 1 18 35 1 19 36 1 20 23 1 20 34 1 21 38 1 22 41 1 23 40 1 24 25 1 24 39 1 25 41 1 26 30 1 27 29 1 31 27 -1 32 28 -2 41 30 -1 31 33 1 32 37 1 33 34 1 34 38 1 35 37 1 35 39 1 36 38 1 36 40 1 37 41 1 39 40 1', '41 45 H 13.65 -15.17 H 17.42 -9.57 H 14.92 -12.99 H 18.68 -10.93 C 18.47 -6.06 C 23.58 -11.33 C 16.64 -7.73 C 7.52 -15.00 C 13.23 -16.15 C 11.43 -16.20 C 13.65 -11.34 C 17.42 -13.50 C 16.17 -11.34 O 8.72 -12.88 O 21.16 -12.71 C 11.14 -12.77 C 20.41 -8.32 C 16.17 -9.87 C 14.92 -10.61 C 14.92 -14.96 C 12.39 -12.05 C 20.99 -9.63 C 16.17 -14.24 C 18.68 -12.77 C 19.95 -12.05 O 22.37 -10.62 O 9.94 -14.96 C 18.03 -7.43 C 8.72 -14.28 C 21.16 -11.31 C 11.14 -14.24 C 18.98 -8.48 C 12.39 -14.96 C 13.65 -14.24 C 17.42 -10.61 C 14.92 -12.05 C 18.68 -9.87 C 13.65 -12.77 C 17.42 -12.05 C 16.17 -12.77 C 19.95 -10.61 34 1 -2 35 2 -1 36 3 -2 37 4 -2 5 28 2 6 26 1 7 28 1 8 29 1 33 9 -2 33 10 -1 38 11 -1 39 12 -2 40 13 -1 14 29 2 15 30 2 16 21 1 16 31 1 17 22 1 17 32 1 18 19 1 18 35 1 19 36 1 20 23 1 20 34 1 21 38 1 22 41 1 23 40 1 24 25 1 24 39 1 25 41 1 26 30 1 27 29 1 31 27 -1 32 28 -2 41 30 -1 31 33 1 32 37 1 33 34 1 34 38 1 35 37 1 35 39 1 36 38 1 36 40 1 37 41 1 39 40 1', '41 45 H 13.65 -15.17 H 17.42 -9.57 H 14.92 -12.99 H 18.68 -10.93 C:110 18.47 -6.06 C 23.58 -11.33 C:19 16.64 -7.73 C 7.52 -15.00 C:28 13.23 -16.15 C:17 11.43 -16.20 C:16 13.65 -11.34 C:15 17.42 -13.50 C:16 16.17 -11.34 O 8.72 -12.88 O 21.16 -12.71 C:24 11.14 -12.77 C:31 20.41 -8.32 C:25 16.17 -9.87 C:21 14.92 -10.61 C:18 14.92 -14.96 C:38 12.39 -12.05 C:37 20.99 -9.63 C:34 16.17 -14.24 C:31 18.68 -12.77 C:32 19.95 -12.05 O 22.37 -10.62 O 9.94 -14.96 C:151 18.03 -7.43 C 8.72 -14.28 C:177 21.16 -11.31 C:81 11.14 -14.24 C:49 18.98 -8.48 C:38 12.39 -14.96 C:55 13.65 -14.24 C:38 17.42 -10.61 C:50 14.92 -12.05 C:47 18.68 -9.87 C:37 13.65 -12.77 C:42 17.42 -12.05 C:41 16.17 -12.77 C:57 19.95 -10.61 34 1 -2 35 2 -1 36 3 -2 37 4 -2 5 28 2 6 26 1 7 28 1 8 29 1 33 9 -2 33 10 -1 38 11 -1 39 12 -2 40 13 -1 14 29 2 15 30 2 16 21 1 16 31 1 17 22 1 17 32 1 18 19 1 18 35 1 19 36 1 20 23 1 20 34 1 21 38 1 22 41 1 23 40 1 24 25 1 24 39 1 25 41 1 26 30 1 27 29 1 31 27 -1 32 28 -2 41 30 -1 31 33 1 32 37 1 33 34 1 34 38 1 35 37 1 35 39 1 36 38 1 36 40 1 37 41 1 39 40 1', 'C33H52O4', 512.382, 'C', 'Enc-1170b', 1549, '', '', '3', 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
(3340, 'Skimmiol', '23-Acetoxy-30-hydroxy-3-oxolup-20(29)-ene', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH2:30]O)[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C:3](=O)[C@@:4]5([CH3:24])[CH2:23]O[C:23001]([CH3:23002])=O', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)CO)CC[C@]1(C)CC[C@]23C)[C@@]4(C)CCC(=O)[C@@]5(C)COC(C)=O', '[H][C@@:50]45[CH2:20][CH2:34][C@:41]3([CH3:18])[C@:50]([H])([CH2:23][CH2:29][C@:38]2([H])[C@@:46]1([H])[C@H:51]([C:159](=[CH2:110])[CH2:119]O)[CH2:28][CH2:40][C@:45]1([CH3:19])[CH2:35][CH2:28][C@:44]23[CH3:15])[C@@:37]4([CH3:16])[CH2:38][CH2:33][C:218](=O)[C@@:48]5([CH3:17])[CH2:66]O[C:173]([CH3:21])=O', '40 44 H 13.74 -10.96 H 17.50 -5.36 H 15.00 -8.78 H 18.76 -6.72 C:29 18.55 -1.86 C:23 13.32 -11.94 C:24 11.53 -11.99 C:28 20.03 -4.95 C:25 13.74 -7.13 C:27 17.50 -9.29 C:26 16.25 -7.13 O 15.78 -2.49 O 10.04 -10.75 C:30 16.72 -3.53 C:2 11.24 -8.56 C:21 20.49 -4.12 C:22 21.07 -5.42 C:12 16.25 -5.66 C:11 15.00 -6.40 C:6 15.00 -10.75 C:1 12.49 -7.84 C:16 20.03 -7.84 C:7 16.25 -10.03 C:15 18.76 -8.56 C:20 18.11 -3.23 C:3 11.24 -10.03 C:19 19.06 -4.28 C:4 12.49 -10.75 C:5 13.74 -10.03 C:13 17.50 -6.40 C:9 15.00 -7.84 C:17 20.03 -6.40 C:18 18.76 -5.66 C:10 13.74 -8.56 C:14 17.50 -7.84 C:8 16.25 -8.56 O 14.72 -11.86 C:23001 15.48 -13.03 C:23002 16.88 -12.96 O 14.85 -14.28 29 1 -2 30 2 -1 31 3 -2 33 4 -2 5 25 2 28 6 -2 28 7 -1 32 8 -1 34 9 -1 35 10 -2 36 11 -1 12 14 1 13 26 2 14 25 1 15 21 1 15 26 1 16 17 1 16 27 1 17 32 1 18 19 1 18 30 1 19 31 1 20 23 1 20 29 1 21 34 1 22 24 1 22 32 1 23 36 1 24 35 1 27 25 -2 26 28 1 27 33 1 28 29 1 29 34 1 30 33 1 30 35 1 31 34 1 31 36 1 32 33 1 35 36 1 6 37 1 37 38 1 38 39 1 38 40 2', '40 44 H 13.74 -10.96 H 17.50 -5.36 H 15.00 -8.78 H 18.76 -6.72 C 18.55 -1.86 C 13.32 -11.94 C 11.53 -11.99 C 20.03 -4.95 C 13.74 -7.13 C 17.50 -9.29 C 16.25 -7.13 O 15.78 -2.49 O 10.04 -10.75 C 16.72 -3.53 C 11.24 -8.56 C 20.49 -4.12 C 21.07 -5.42 C 16.25 -5.66 C 15.00 -6.40 C 15.00 -10.75 C 12.49 -7.84 C 20.03 -7.84 C 16.25 -10.03 C 18.76 -8.56 C 18.11 -3.23 C 11.24 -10.03 C 19.06 -4.28 C 12.49 -10.75 C 13.74 -10.03 C 17.50 -6.40 C 15.00 -7.84 C 20.03 -6.40 C 18.76 -5.66 C 13.74 -8.56 C 17.50 -7.84 C 16.25 -8.56 O 14.72 -11.86 C 15.48 -13.03 C 16.88 -12.96 O 14.85 -14.28 29 1 -2 30 2 -1 31 3 -2 33 4 -2 5 25 2 28 6 -2 28 7 -1 32 8 -1 34 9 -1 35 10 -2 36 11 -1 12 14 1 13 26 2 14 25 1 15 21 1 15 26 1 16 17 1 16 27 1 17 32 1 18 19 1 18 30 1 19 31 1 20 23 1 20 29 1 21 34 1 22 24 1 22 32 1 23 36 1 24 35 1 27 25 -2 26 28 1 27 33 1 28 29 1 29 34 1 30 33 1 30 35 1 31 34 1 31 36 1 32 33 1 35 36 1 6 37 1 37 38 1 38 39 1 38 40 2', '40 44 H 13.74 -10.96 H 17.50 -5.36 H 15.00 -8.78 H 18.76 -6.72 C:110 18.55 -1.86 C:66 13.32 -11.94 C:17 11.53 -11.99 C:19 20.03 -4.95 C:16 13.74 -7.13 C:15 17.50 -9.29 C:18 16.25 -7.13 O 15.78 -2.49 O 10.04 -10.75 C:119 16.72 -3.53 C:33 11.24 -8.56 C:28 20.49 -4.12 C:40 21.07 -5.42 C:29 16.25 -5.66 C:23 15.00 -6.40 C:20 15.00 -10.75 C:38 12.49 -7.84 C:35 20.03 -7.84 C:34 16.25 -10.03 C:28 18.76 -8.56 C:159 18.11 -3.23 C:218 11.24 -10.03 C:51 19.06 -4.28 C:48 12.49 -10.75 C:50 13.74 -10.03 C:38 17.50 -6.40 C:50 15.00 -7.84 C:45 20.03 -6.40 C:46 18.76 -5.66 C:37 13.74 -8.56 C:44 17.50 -7.84 C:41 16.25 -8.56 O 14.72 -11.86 C:173 15.48 -13.03 C:21 16.88 -12.96 O 14.85 -14.28 29 1 -2 30 2 -1 31 3 -2 33 4 -2 5 25 2 28 6 -2 28 7 -1 32 8 -1 34 9 -1 35 10 -2 36 11 -1 12 14 1 13 26 2 14 25 1 15 21 1 15 26 1 16 17 1 16 27 1 17 32 1 18 19 1 18 30 1 19 31 1 20 23 1 20 29 1 21 34 1 22 24 1 22 32 1 23 36 1 24 35 1 27 25 -2 26 28 1 27 33 1 28 29 1 29 34 1 30 33 1 30 35 1 31 34 1 31 36 1 32 33 1 35 36 1 6 37 1 37 38 1 38 39 1 38 40 2', 'C32H50O4', 498.372, 'C', 'Enc-1171', 1868, '', '', '3', 1, NULL, NULL),
(3341, 'Anhydrochiisanogenoic acid', '(1R)-1,4-Epoxy-11a-hydroxy-3,4-secolup-20(29)-en-3,28-dioic acid', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([C@H:11](O)[CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[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])[C@@H:1]([CH2:2][C:3](=O)O)O[C:4]5([CH3:23])[CH3:24]', '[H][C@@]45CC[C@]3(C)[C@]([H])([C@H](O)C[C@]2([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(C(=O)O)CC[C@]23C)[C@@]4(C)[C@@H](CC(=O)O)OC5(C)C', '[H][C@@:48]45[CH2:19][CH2:35][C@:42]3([CH3:18])[C@:56]([H])([C@H:68](O)[CH2:37][C@:37]2([H])[C@@:47]1([H])[C@H:49]([C:150](=[CH2:110])[CH3:19])[CH2:30][CH2:37][C@:56]1([C:181](=O)O)[CH2:32][CH2:31][C@:42]23[CH3:15])[C@@:46]4([CH3:19])[C@@H:86]([CH2:37][C:177](=O)O)O[C:81]5([CH3:24])[CH3:32]', '40 44 H 13.20 -12.33 H 16.98 -6.67 H 18.25 -8.07 H 14.46 -10.14 C:29 18.04 -3.13 C:30 16.19 -4.82 C:23 12.52 -13.04 C:24 10.61 -12.45 C:27 16.98 -10.67 C:26 15.72 -8.49 C:25 13.20 -8.49 O 9.13 -8.93 O 20.72 -9.85 O 9.65 -6.55 O 21.96 -7.75 O 13.24 -7.03 C:21 20.00 -5.42 C:22 20.58 -6.73 C:6 14.46 -12.12 C:7 15.72 -11.42 C:15 18.25 -9.93 C:16 19.53 -9.21 C:2 11.43 -8.19 C:12 15.72 -6.98 O 11.02 -10.67 C:20 17.60 -4.51 C:3 10.08 -7.89 C:28 20.73 -8.45 C:11 14.46 -7.74 C:1 11.86 -9.53 C:19 18.55 -5.58 C:4 11.86 -11.80 C:5 13.20 -11.42 C:13 16.98 -7.74 C:18 18.25 -6.98 C:9 14.46 -9.21 C:14 16.98 -9.21 C:8 15.72 -9.93 C:17 19.53 -7.74 C:10 13.20 -9.93 33 1 -2 34 2 -1 35 3 -2 36 4 -2 5 26 2 6 26 1 7 32 1 8 32 1 37 9 -2 38 10 -1 40 11 -1 12 27 2 13 28 2 14 27 1 15 28 1 29 16 -2 17 18 1 17 31 1 18 39 1 19 20 1 19 33 1 20 38 1 21 22 1 21 37 1 22 39 1 23 27 1 30 23 -2 24 29 1 24 34 1 25 30 1 25 32 1 31 26 -2 39 28 -1 29 36 1 30 40 1 31 35 1 32 33 1 33 40 1 34 35 1 34 37 1 35 39 1 36 38 1 36 40 1 37 38 1', '40 44 H 13.20 -12.33 H 16.98 -6.67 H 18.25 -8.07 H 14.46 -10.14 C 18.04 -3.13 C 16.19 -4.82 C 12.52 -13.04 C 10.61 -12.45 C 16.98 -10.67 C 15.72 -8.49 C 13.20 -8.49 O 9.13 -8.93 O 20.72 -9.85 O 9.65 -6.55 O 21.96 -7.75 O 13.24 -7.03 C 20.00 -5.42 C 20.58 -6.73 C 14.46 -12.12 C 15.72 -11.42 C 18.25 -9.93 C 19.53 -9.21 C 11.43 -8.19 C 15.72 -6.98 O 11.02 -10.67 C 17.60 -4.51 C 10.08 -7.89 C 20.73 -8.45 C 14.46 -7.74 C 11.86 -9.53 C 18.55 -5.58 C 11.86 -11.80 C 13.20 -11.42 C 16.98 -7.74 C 18.25 -6.98 C 14.46 -9.21 C 16.98 -9.21 C 15.72 -9.93 C 19.53 -7.74 C 13.20 -9.93 33 1 -2 34 2 -1 35 3 -2 36 4 -2 5 26 2 6 26 1 7 32 1 8 32 1 37 9 -2 38 10 -1 40 11 -1 12 27 2 13 28 2 14 27 1 15 28 1 29 16 -2 17 18 1 17 31 1 18 39 1 19 20 1 19 33 1 20 38 1 21 22 1 21 37 1 22 39 1 23 27 1 30 23 -2 24 29 1 24 34 1 25 30 1 25 32 1 31 26 -2 39 28 -1 29 36 1 30 40 1 31 35 1 32 33 1 33 40 1 34 35 1 34 37 1 35 39 1 36 38 1 36 40 1 37 38 1', '40 44 H 13.20 -12.33 H 16.98 -6.67 H 18.25 -8.07 H 14.46 -10.14 C:110 18.04 -3.13 C:19 16.19 -4.82 C:24 12.52 -13.04 C:32 10.61 -12.45 C:15 16.98 -10.67 C:18 15.72 -8.49 C:19 13.20 -8.49 O 9.13 -8.93 O 20.72 -9.85 O 9.65 -6.55 O 21.96 -7.75 O 13.24 -7.03 C:30 20.00 -5.42 C:37 20.58 -6.73 C:19 14.46 -12.12 C:35 15.72 -11.42 C:31 18.25 -9.93 C:32 19.53 -9.21 C:37 11.43 -8.19 C:37 15.72 -6.98 O 11.02 -10.67 C:150 17.60 -4.51 C:177 10.08 -7.89 C:181 20.73 -8.45 C:68 14.46 -7.74 C:86 11.86 -9.53 C:49 18.55 -5.58 C:81 11.86 -11.80 C:48 13.20 -11.42 C:37 16.98 -7.74 C:47 18.25 -6.98 C:56 14.46 -9.21 C:42 16.98 -9.21 C:42 15.72 -9.93 C:56 19.53 -7.74 C:46 13.20 -9.93 33 1 -2 34 2 -1 35 3 -2 36 4 -2 5 26 2 6 26 1 7 32 1 8 32 1 37 9 -2 38 10 -1 40 11 -1 12 27 2 13 28 2 14 27 1 15 28 1 29 16 -2 17 18 1 17 31 1 18 39 1 19 20 1 19 33 1 20 38 1 21 22 1 21 37 1 22 39 1 23 27 1 30 23 -2 24 29 1 24 34 1 25 30 1 25 32 1 31 26 -2 39 28 -1 29 36 1 30 40 1 31 35 1 32 33 1 33 40 1 34 35 1 34 37 1 35 39 1 36 38 1 36 40 1 37 38 1', 'C30H46O6', 502.349, 'C', 'Enc-1172', 1088, '', '', '3', 1, NULL, NULL),
(3342, 'Anhydrochiisanogenoic acid', '(1R)-1,4-Epoxy-11a-hydroxy-3,4-secolup-20(29)-en-3,28-dioic acid ', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([C@H:11](O)[CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[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])[C@@H:1]([CH2:2][C:3](=O)O)O[C:4]5([CH3:24])[CH3:23]', '[H][C@@]45CC[C@]3(C)[C@]([H])([C@H](O)C[C@]2([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(C(=O)O)CC[C@]23C)[C@@]4(C)[C@@H](CC(=O)O)OC5(C)C', '[H][C@@:49]45[CH2:19][CH2:36][C@:43]3([CH3:18])[C@:56]([H])([C@H:68](O)[CH2:39][C@:38]2([H])[C@@:48]1([H])[C@H:50]([C:151](=[CH2:110])[CH3:20])[CH2:31][CH2:37][C@:57]1([C:179](=O)O)[CH2:33][CH2:31][C@:43]23[CH3:15])[C@@:47]4([CH3:19])[C@@H:88]([CH2:37][C:175](=O)O)O[C:79]5([CH3:33])[CH3:25]', '40 44 H 13.77 -12.34 H 17.55 -6.67 H 18.82 -8.07 H 15.03 -10.15 C:29 18.61 -3.13 C:30 16.76 -4.82 C:23 13.09 -13.05 C:24 11.18 -12.46 C:27 17.55 -10.68 C:26 16.29 -8.49 C:25 13.77 -8.49 O 9.70 -8.93 O 21.29 -9.86 O 10.22 -6.55 O 22.53 -7.75 O 13.81 -7.03 C:21 20.57 -5.42 C:22 21.15 -6.73 C:6 15.03 -12.13 C:7 16.29 -11.43 C:15 18.82 -9.94 C:16 20.10 -9.22 C:2 12.00 -8.19 C:12 16.29 -6.98 O 11.59 -10.68 C:20 18.17 -4.51 C:3 10.65 -7.89 C:28 21.30 -8.45 C:11 15.03 -7.74 C:1 12.43 -9.54 C:19 19.12 -5.58 C:4 12.43 -11.81 C:5 13.77 -11.43 C:13 17.55 -7.74 C:18 18.82 -6.98 C:9 15.03 -9.22 C:14 17.55 -9.22 C:8 16.29 -9.94 C:17 20.10 -7.74 C:10 13.77 -9.94 33 1 -2 34 2 -1 35 3 -2 36 4 -2 5 26 2 6 26 1 7 32 1 8 32 1 37 9 -2 38 10 -1 40 11 -1 12 27 2 13 28 2 14 27 1 15 28 1 29 16 -2 17 18 1 17 31 1 18 39 1 19 20 1 19 33 1 20 38 1 21 22 1 21 37 1 22 39 1 23 27 1 30 23 -2 24 29 1 24 34 1 25 30 1 25 32 1 31 26 -2 39 28 -1 29 36 1 30 40 1 31 35 1 32 33 1 33 40 1 34 35 1 34 37 1 35 39 1 36 38 1 36 40 1 37 38 1', '40 44 H 13.77 -12.34 H 17.55 -6.67 H 18.82 -8.07 H 15.03 -10.15 C 18.61 -3.13 C 16.76 -4.82 C 13.09 -13.05 C 11.18 -12.46 C 17.55 -10.68 C 16.29 -8.49 C 13.77 -8.49 O 9.70 -8.93 O 21.29 -9.86 O 10.22 -6.55 O 22.53 -7.75 O 13.81 -7.03 C 20.57 -5.42 C 21.15 -6.73 C 15.03 -12.13 C 16.29 -11.43 C 18.82 -9.94 C 20.10 -9.22 C 12.00 -8.19 C 16.29 -6.98 O 11.59 -10.68 C 18.17 -4.51 C 10.65 -7.89 C 21.30 -8.45 C 15.03 -7.74 C 12.43 -9.54 C 19.12 -5.58 C 12.43 -11.81 C 13.77 -11.43 C 17.55 -7.74 C 18.82 -6.98 C 15.03 -9.22 C 17.55 -9.22 C 16.29 -9.94 C 20.10 -7.74 C 13.77 -9.94 33 1 -2 34 2 -1 35 3 -2 36 4 -2 5 26 2 6 26 1 7 32 1 8 32 1 37 9 -2 38 10 -1 40 11 -1 12 27 2 13 28 2 14 27 1 15 28 1 29 16 -2 17 18 1 17 31 1 18 39 1 19 20 1 19 33 1 20 38 1 21 22 1 21 37 1 22 39 1 23 27 1 30 23 -2 24 29 1 24 34 1 25 30 1 25 32 1 31 26 -2 39 28 -1 29 36 1 30 40 1 31 35 1 32 33 1 33 40 1 34 35 1 34 37 1 35 39 1 36 38 1 36 40 1 37 38 1', '40 44 H 13.77 -12.34 H 17.55 -6.67 H 18.82 -8.07 H 15.03 -10.15 C:110 18.61 -3.13 C:20 16.76 -4.82 C:25 13.09 -13.05 C:33 11.18 -12.46 C:15 17.55 -10.68 C:18 16.29 -8.49 C:19 13.77 -8.49 O 9.70 -8.93 O 21.29 -9.86 O 10.22 -6.55 O 22.53 -7.75 O 13.81 -7.03 C:31 20.57 -5.42 C:37 21.15 -6.73 C:19 15.03 -12.13 C:36 16.29 -11.43 C:31 18.82 -9.94 C:33 20.10 -9.22 C:37 12.00 -8.19 C:39 16.29 -6.98 O 11.59 -10.68 C:151 18.17 -4.51 C:175 10.65 -7.89 C:179 21.30 -8.45 C:68 15.03 -7.74 C:88 12.43 -9.54 C:50 19.12 -5.58 C:79 12.43 -11.81 C:49 13.77 -11.43 C:38 17.55 -7.74 C:48 18.82 -6.98 C:56 15.03 -9.22 C:43 17.55 -9.22 C:43 16.29 -9.94 C:57 20.10 -7.74 C:47 13.77 -9.94 33 1 -2 34 2 -1 35 3 -2 36 4 -2 5 26 2 6 26 1 7 32 1 8 32 1 37 9 -2 38 10 -1 40 11 -1 12 27 2 13 28 2 14 27 1 15 28 1 29 16 -2 17 18 1 17 31 1 18 39 1 19 20 1 19 33 1 20 38 1 21 22 1 21 37 1 22 39 1 23 27 1 30 23 -2 24 29 1 24 34 1 25 30 1 25 32 1 31 26 -2 39 28 -1 29 36 1 30 40 1 31 35 1 32 33 1 33 40 1 34 35 1 34 37 1 35 39 1 36 38 1 36 40 1 37 38 1', 'C30H46O6', 502.349, 'P', 'Enc-1172b', 1088, '', '', '3', 1, NULL, NULL),
(3343, '', '3a,11a-dihydroxylup-20(29)-en-23,28-dioic acid', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([C@H:11](O)[CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[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([CH3:24])[C:23](=O)O', '[H][C@@]45CC[C@]3(C)[C@]([H])([C@H](O)C[C@]2([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(C(=O)O)CC[C@]23C)[C@@]4(C)CC[C@@H](O)[C@@]5(C)C(=O)O', '[H][C@@:45]45[CH2:22][CH2:36][C@:43]3([CH3:17])[C@:57]([H])([C@H:70](O)[CH2:39][C@:38]2([H])[C@@:49]1([H])[C@H:48]([C:151](=[CH2:110])[CH3:20])[CH2:31][CH2:38][C@:57]1([C:179](=O)O)[CH2:33][CH2:30][C@:43]23[CH3:15])[C@@:40]4([CH3:18])[CH2:35][CH2:27][C@@H:73](O)[C@@:53]5([CH3:18])[C:180](=O)O', '40 44 H 13.09 -14.55 H 16.85 -8.95 H 18.11 -10.31 H 14.35 -12.37 C:29 17.90 -5.44 C:30 16.07 -7.11 C:25 13.09 -10.72 C:27 16.85 -12.88 C:26 15.60 -10.72 C:24 10.87 -15.59 O 12.09 -16.81 O 20.59 -12.09 O 14.02 -15.91 O 21.80 -10.00 O 9.38 -14.34 O 13.13 -9.30 C:2 10.58 -12.15 C:21 19.84 -7.70 C:6 14.35 -14.34 C:1 11.83 -11.43 C:22 20.42 -9.01 C:7 15.60 -13.62 C:15 18.11 -12.15 C:16 19.38 -11.43 C:12 15.60 -9.25 C:20 17.46 -6.81 C:23 12.67 -15.54 C:28 20.59 -10.69 C:3 10.58 -13.62 C:11 14.35 -9.99 C:19 18.41 -7.86 C:5 13.09 -13.62 C:13 16.85 -9.99 C:18 18.11 -9.25 C:9 14.35 -11.43 C:10 13.09 -12.15 C:14 16.85 -11.43 C:8 15.60 -12.15 C:4 11.83 -14.34 C:17 19.38 -9.99 32 1 -2 33 2 -1 34 3 -2 35 4 -2 5 26 2 6 26 1 36 7 -1 37 8 -2 38 9 -1 39 10 -1 11 27 2 12 28 2 13 27 1 14 28 1 29 15 -2 30 16 -2 17 20 1 17 29 1 18 21 1 18 31 1 19 22 1 19 32 1 20 36 1 21 40 1 22 38 1 23 24 1 23 37 1 24 40 1 25 30 1 25 33 1 31 26 -2 39 27 -2 40 28 -1 29 39 1 30 35 1 31 34 1 32 36 1 32 39 1 33 34 1 33 37 1 34 40 1 35 36 1 35 38 1 37 38 1', '40 44 H 13.09 -14.55 H 16.85 -8.95 H 18.11 -10.31 H 14.35 -12.37 C 17.90 -5.44 C 16.07 -7.11 C 13.09 -10.72 C 16.85 -12.88 C 15.60 -10.72 C 10.87 -15.59 O 12.09 -16.81 O 20.59 -12.09 O 14.02 -15.91 O 21.80 -10.00 O 9.38 -14.34 O 13.13 -9.30 C 10.58 -12.15 C 19.84 -7.70 C 14.35 -14.34 C 11.83 -11.43 C 20.42 -9.01 C 15.60 -13.62 C 18.11 -12.15 C 19.38 -11.43 C 15.60 -9.25 C 17.46 -6.81 C 12.67 -15.54 C 20.59 -10.69 C 10.58 -13.62 C 14.35 -9.99 C 18.41 -7.86 C 13.09 -13.62 C 16.85 -9.99 C 18.11 -9.25 C 14.35 -11.43 C 13.09 -12.15 C 16.85 -11.43 C 15.60 -12.15 C 11.83 -14.34 C 19.38 -9.99 32 1 -2 33 2 -1 34 3 -2 35 4 -2 5 26 2 6 26 1 36 7 -1 37 8 -2 38 9 -1 39 10 -1 11 27 2 12 28 2 13 27 1 14 28 1 29 15 -2 30 16 -2 17 20 1 17 29 1 18 21 1 18 31 1 19 22 1 19 32 1 20 36 1 21 40 1 22 38 1 23 24 1 23 37 1 24 40 1 25 30 1 25 33 1 31 26 -2 39 27 -2 40 28 -1 29 39 1 30 35 1 31 34 1 32 36 1 32 39 1 33 34 1 33 37 1 34 40 1 35 36 1 35 38 1 37 38 1', '40 44 H 13.09 -14.55 H 16.85 -8.95 H 18.11 -10.31 H 14.35 -12.37 C:110 17.90 -5.44 C:20 16.07 -7.11 C:18 13.09 -10.72 C:15 16.85 -12.88 C:17 15.60 -10.72 C:18 10.87 -15.59 O 12.09 -16.81 O 20.59 -12.09 O 14.02 -15.91 O 21.80 -10.00 O 9.38 -14.34 O 13.13 -9.30 C:27 10.58 -12.15 C:31 19.84 -7.70 C:22 14.35 -14.34 C:35 11.83 -11.43 C:38 20.42 -9.01 C:36 15.60 -13.62 C:30 18.11 -12.15 C:33 19.38 -11.43 C:39 15.60 -9.25 C:151 17.46 -6.81 C:180 12.67 -15.54 C:179 20.59 -10.69 C:73 10.58 -13.62 C:70 14.35 -9.99 C:48 18.41 -7.86 C:45 13.09 -13.62 C:38 16.85 -9.99 C:49 18.11 -9.25 C:57 14.35 -11.43 C:40 13.09 -12.15 C:43 16.85 -11.43 C:43 15.60 -12.15 C:53 11.83 -14.34 C:57 19.38 -9.99 32 1 -2 33 2 -1 34 3 -2 35 4 -2 5 26 2 6 26 1 36 7 -1 37 8 -2 38 9 -1 39 10 -1 11 27 2 12 28 2 13 27 1 14 28 1 29 15 -2 30 16 -2 17 20 1 17 29 1 18 21 1 18 31 1 19 22 1 19 32 1 20 36 1 21 40 1 22 38 1 23 24 1 23 37 1 24 40 1 25 30 1 25 33 1 31 26 -2 39 27 -2 40 28 -1 29 39 1 30 35 1 31 34 1 32 36 1 32 39 1 33 34 1 33 37 1 34 40 1 35 36 1 35 38 1 37 38 1', 'C30H46O6', 502.349, 'P', 'Enc-1173', 1088, '', '', '3', 1, NULL, NULL),
(3344, 'Epistriatic acid', '1b-Acetoxy-3a-hydroxylup-20(29)-en-26-oic acid', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([C:26](=O)O)[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[C@H:1](O[C:1001]([CH3:1002])=O)[CH2:2][C@@H:3](O)[C@@:4]5([CH3:24])[CH3:23]', '[H][C@@]45CC[C@]3(C(=O)O)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(C)CC[C@]23C)[C@@]4(C)[C@H](OC(C)=O)C[C@@H](O)[C@@]5(C)C', '[H][C@@:49]45[CH2:20][CH2:31][C@:54]3([C:179](=O)O)[C@:53]([H])([CH2:24][CH2:25][C@:37]2([H])[C@@:49]1([H])[C@H:48]([C:151](=[CH2:110])[CH3:20])[CH2:30][CH2:40][C@:43]1([CH3:18])[CH2:36][CH2:31][C@:43]23[CH3:16])[C@@:43]4([CH3:12])[C@H:77](O[C:171]([CH3:22])=O)[CH2:32][C@@H:76](O)[C@@:37]5([CH3:12])[CH3:28]', '41 45 H 13.75 -15.18 H 17.52 -9.57 H 15.01 -12.99 H 18.78 -10.93 C:29 18.57 -6.06 C:30 16.74 -7.74 C:1002 10.08 -10.65 C:24 11.54 -16.21 C:23 13.33 -16.16 C:28 20.05 -9.16 C:27 16.39 -11.22 C:25 13.75 -11.34 O 11.29 -8.55 O 18.53 -13.28 O 17.23 -15.20 O 10.05 -14.96 C:21 20.51 -8.33 C:22 21.09 -9.63 C:12 16.27 -9.87 C:11 15.01 -10.61 C:6 15.01 -14.96 C:16 20.05 -12.05 C:15 18.78 -12.77 C:7 16.27 -14.24 C:2 11.25 -12.77 O 12.50 -10.65 C:20 18.13 -7.44 C:1001 11.29 -9.95 C:26 17.23 -13.79 C:3 11.25 -14.24 C:1 12.50 -12.05 C:19 19.08 -8.49 C:4 12.50 -14.96 C:5 13.75 -14.24 C:13 17.52 -10.61 C:9 15.01 -12.05 C:17 20.05 -10.61 C:18 18.78 -9.87 C:14 17.52 -12.05 C:10 13.75 -12.77 C:8 16.27 -12.77 34 1 -2 35 2 -1 36 3 -2 38 4 -2 5 27 2 6 27 1 7 28 1 33 8 -1 33 9 -2 37 10 -1 39 11 -2 40 12 -1 13 28 2 14 29 2 15 29 1 30 16 -2 17 18 1 17 32 1 18 37 1 19 20 1 19 35 1 20 36 1 21 24 1 21 34 1 22 23 1 22 37 1 23 39 1 24 41 1 25 30 1 25 31 1 26 28 1 31 26 -1 32 27 -2 41 29 -1 30 33 1 31 40 1 32 38 1 33 34 1 34 40 1 35 38 1 35 39 1 36 40 1 36 41 1 37 38 1 39 41 1', '41 45 H 13.75 -15.18 H 17.52 -9.57 H 15.01 -12.99 H 18.78 -10.93 C 18.57 -6.06 C 16.74 -7.74 C 10.08 -10.65 C 11.54 -16.21 C 13.33 -16.16 C 20.05 -9.16 C 16.39 -11.22 C 13.75 -11.34 O 11.29 -8.55 O 18.53 -13.28 O 17.23 -15.20 O 10.05 -14.96 C 20.51 -8.33 C 21.09 -9.63 C 16.27 -9.87 C 15.01 -10.61 C 15.01 -14.96 C 20.05 -12.05 C 18.78 -12.77 C 16.27 -14.24 C 11.25 -12.77 O 12.50 -10.65 C 18.13 -7.44 C 11.29 -9.95 C 17.23 -13.79 C 11.25 -14.24 C 12.50 -12.05 C 19.08 -8.49 C 12.50 -14.96 C 13.75 -14.24 C 17.52 -10.61 C 15.01 -12.05 C 20.05 -10.61 C 18.78 -9.87 C 17.52 -12.05 C 13.75 -12.77 C 16.27 -12.77 34 1 -2 35 2 -1 36 3 -2 38 4 -2 5 27 2 6 27 1 7 28 1 33 8 -1 33 9 -2 37 10 -1 39 11 -2 40 12 -1 13 28 2 14 29 2 15 29 1 30 16 -2 17 18 1 17 32 1 18 37 1 19 20 1 19 35 1 20 36 1 21 24 1 21 34 1 22 23 1 22 37 1 23 39 1 24 41 1 25 30 1 25 31 1 26 28 1 31 26 -1 32 27 -2 41 29 -1 30 33 1 31 40 1 32 38 1 33 34 1 34 40 1 35 38 1 35 39 1 36 40 1 36 41 1 37 38 1 39 41 1', '41 45 H 13.75 -15.18 H 17.52 -9.57 H 15.01 -12.99 H 18.78 -10.93 C:110 18.57 -6.06 C:20 16.74 -7.74 C:22 10.08 -10.65 C:12 11.54 -16.21 C:28 13.33 -16.16 C:18 20.05 -9.16 C:16 16.39 -11.22 C:12 13.75 -11.34 O 11.29 -8.55 O 18.53 -13.28 O 17.23 -15.20 O 10.05 -14.96 C:30 20.51 -8.33 C:40 21.09 -9.63 C:25 16.27 -9.87 C:24 15.01 -10.61 C:20 15.01 -14.96 C:36 20.05 -12.05 C:31 18.78 -12.77 C:31 16.27 -14.24 C:32 11.25 -12.77 O 12.50 -10.65 C:151 18.13 -7.44 C:171 11.29 -9.95 C:179 17.23 -13.79 C:76 11.25 -14.24 C:77 12.50 -12.05 C:48 19.08 -8.49 C:37 12.50 -14.96 C:49 13.75 -14.24 C:37 17.52 -10.61 C:53 15.01 -12.05 C:43 20.05 -10.61 C:49 18.78 -9.87 C:43 17.52 -12.05 C:43 13.75 -12.77 C:54 16.27 -12.77 34 1 -2 35 2 -1 36 3 -2 38 4 -2 5 27 2 6 27 1 7 28 1 33 8 -1 33 9 -2 37 10 -1 39 11 -2 40 12 -1 13 28 2 14 29 2 15 29 1 30 16 -2 17 18 1 17 32 1 18 37 1 19 20 1 19 35 1 20 36 1 21 24 1 21 34 1 22 23 1 22 37 1 23 39 1 24 41 1 25 30 1 25 31 1 26 28 1 31 26 -1 32 27 -2 41 29 -1 30 33 1 31 40 1 32 38 1 33 34 1 34 40 1 35 38 1 35 39 1 36 40 1 36 41 1 37 38 1 39 41 1', 'C32H50O5', 514.371, 'C', 'Enc-1176', 1088, '', '', '3', 1, NULL, NULL),
(3345, 'Striatic acid methyl ester', '1b-Acetoxy-3b-hydroxylup-20(29)-en-26-oic acid methyl ester', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([C:26](=O)O[CH3:26001])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[C@H:1](O[C:1001]([CH3:1002])=O)[CH2:2][C@H:3](O)[C@:4]5([CH3:23])[CH3:24]', '[H][C@@]45CC[C@]3(C(=O)OC)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(C)CC[C@]23C)[C@@]4(C)[C@H](OC(C)=O)C[C@H](O)[C@]5(C)C', '[H][C@@:54]45[CH2:19][CH2:30][C@:54]3([C:176](=O)O[CH3:51])[C@:53]([H])([CH2:24][CH2:24][C@:37]2([H])[C@@:48]1([H])[C@H:48]([C:151](=[CH2:109])[CH3:19])[CH2:30][CH2:39][C@:43]1([CH3:18])[CH2:35][CH2:31][C@:43]23[CH3:16])[C@@:43]4([CH3:12])[C@H:79](O[C:171]([CH3:22])=O)[CH2:33][C@H:74](O)[C@:39]5([CH3:28])[CH3:15]', '42 46 H 13.75 -12.10 H 17.52 -6.49 H 15.01 -9.91 H 18.78 -7.85 C:29 18.57 -2.98 C:30 16.74 -4.65 C:24 11.54 -13.13 C:23 13.33 -13.08 C:28 20.06 -6.08 C:27 16.30 -8.26 C:25 13.75 -8.26 C:26001 17.61 -13.14 O 18.55 -10.51 O 10.05 -11.89 C:21 20.52 -5.25 C:22 21.10 -6.55 C:12 16.26 -6.79 C:11 15.01 -7.53 C:6 15.01 -11.89 C:16 20.06 -8.96 C:15 18.78 -9.68 C:7 16.26 -11.17 O 12.50 -7.57 C:2 11.25 -9.68 O 16.71 -12.07 C:20 18.13 -4.35 C:26 17.18 -10.76 C:3 11.25 -11.17 C:1 12.50 -8.96 C:19 19.08 -5.41 C:4 12.50 -11.89 C:5 13.75 -11.17 C:13 17.52 -7.53 C:9 15.01 -8.96 C:17 20.06 -7.53 C:18 18.78 -6.79 C:14 17.52 -8.96 C:10 13.75 -9.68 C:8 16.26 -9.68 C:1001 11.29 -6.88 C:1002 10.08 -7.59 O 11.31 -5.48 32 1 -2 33 2 -1 34 3 -2 36 4 -2 5 26 2 6 26 1 31 7 -1 31 8 -2 35 9 -1 37 10 -2 38 11 -1 12 25 1 13 27 2 28 14 -1 15 16 1 15 30 1 16 35 1 17 18 1 17 33 1 18 34 1 19 22 1 19 32 1 20 21 1 20 35 1 21 37 1 22 39 1 29 23 -1 24 28 1 24 29 1 25 27 1 30 26 -2 39 27 -1 28 31 1 29 38 1 30 36 1 31 32 1 32 38 1 33 36 1 33 37 1 34 38 1 34 39 1 35 36 1 37 39 1 23 40 1 40 41 1 40 42 2', '42 46 H 13.75 -12.10 H 17.52 -6.49 H 15.01 -9.91 H 18.78 -7.85 C 18.57 -2.98 C 16.74 -4.65 C 11.54 -13.13 C 13.33 -13.08 C 20.06 -6.08 C 16.30 -8.26 C 13.75 -8.26 C 17.61 -13.14 O 18.55 -10.51 O 10.05 -11.89 C 20.52 -5.25 C 21.10 -6.55 C 16.26 -6.79 C 15.01 -7.53 C 15.01 -11.89 C 20.06 -8.96 C 18.78 -9.68 C 16.26 -11.17 O 12.50 -7.57 C 11.25 -9.68 O 16.71 -12.07 C 18.13 -4.35 C 17.18 -10.76 C 11.25 -11.17 C 12.50 -8.96 C 19.08 -5.41 C 12.50 -11.89 C 13.75 -11.17 C 17.52 -7.53 C 15.01 -8.96 C 20.06 -7.53 C 18.78 -6.79 C 17.52 -8.96 C 13.75 -9.68 C 16.26 -9.68 C 11.29 -6.88 C 10.08 -7.59 O 11.31 -5.48 32 1 -2 33 2 -1 34 3 -2 36 4 -2 5 26 2 6 26 1 31 7 -1 31 8 -2 35 9 -1 37 10 -2 38 11 -1 12 25 1 13 27 2 28 14 -1 15 16 1 15 30 1 16 35 1 17 18 1 17 33 1 18 34 1 19 22 1 19 32 1 20 21 1 20 35 1 21 37 1 22 39 1 29 23 -1 24 28 1 24 29 1 25 27 1 30 26 -2 39 27 -1 28 31 1 29 38 1 30 36 1 31 32 1 32 38 1 33 36 1 33 37 1 34 38 1 34 39 1 35 36 1 37 39 1 23 40 1 40 41 1 40 42 2', '42 46 H 13.75 -12.10 H 17.52 -6.49 H 15.01 -9.91 H 18.78 -7.85 C:109 18.57 -2.98 C:19 16.74 -4.65 C:15 11.54 -13.13 C:28 13.33 -13.08 C:18 20.06 -6.08 C:16 16.30 -8.26 C:12 13.75 -8.26 C:51 17.61 -13.14 O 18.55 -10.51 O 10.05 -11.89 C:30 20.52 -5.25 C:39 21.10 -6.55 C:24 16.26 -6.79 C:24 15.01 -7.53 C:19 15.01 -11.89 C:35 20.06 -8.96 C:31 18.78 -9.68 C:30 16.26 -11.17 O 12.50 -7.57 C:33 11.25 -9.68 O 16.71 -12.07 C:151 18.13 -4.35 C:176 17.18 -10.76 C:74 11.25 -11.17 C:79 12.50 -8.96 C:48 19.08 -5.41 C:39 12.50 -11.89 C:54 13.75 -11.17 C:37 17.52 -7.53 C:53 15.01 -8.96 C:43 20.06 -7.53 C:48 18.78 -6.79 C:43 17.52 -8.96 C:43 13.75 -9.68 C:54 16.26 -9.68 C:171 11.29 -6.88 C:22 10.08 -7.59 O 11.31 -5.48 32 1 -2 33 2 -1 34 3 -2 36 4 -2 5 26 2 6 26 1 31 7 -1 31 8 -2 35 9 -1 37 10 -2 38 11 -1 12 25 1 13 27 2 28 14 -1 15 16 1 15 30 1 16 35 1 17 18 1 17 33 1 18 34 1 19 22 1 19 32 1 20 21 1 20 35 1 21 37 1 22 39 1 29 23 -1 24 28 1 24 29 1 25 27 1 30 26 -2 39 27 -1 28 31 1 29 38 1 30 36 1 31 32 1 32 38 1 33 36 1 33 37 1 34 38 1 34 39 1 35 36 1 37 39 1 23 40 1 40 41 1 40 42 2', 'C33H52O5', 528.382, 'C', 'Enc-1177', 155, '', '', '3', 1, NULL, NULL),
(3346, 'Betulin diacetate', '3b,28-Diacetoxylup-20(29)-ene', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[CH2:21][CH2:22][C@:17]1([CH2:28]O[C:28001]([CH3:28002])=O)[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O[C:3001]([CH3:3002])=O)[C@@:4]5([CH3:24])[CH3:23]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(COC(C)=O)CC[C@]23C)[C@@]4(C)CC[C@H](OC(C)=O)[C@@]5(C)C', '[H][C@@:55]45[CH2:18][CH2:34][C@:41]3([CH3:16])[C@:50]([H])([CH2:21][CH2:25][C@:38]2([H])[C@@:49]1([H])[C@H:48]([C:150](=[CH2:110])[CH3:19])[CH2:30][CH2:34][C@:46]1([CH2:63]O[C:171]([CH3:21])=O)[CH2:30][CH2:27][C@:43]23[CH3:15])[C@@:37]4([CH3:16])[CH2:38][CH2:24][C@H:81](O[C:171]([CH3:21])=O)[C@@:38]5([CH3:16])[CH3:28]', '42 46 H 13.08 -15.17 H 16.85 -9.56 H 14.34 -12.99 H 18.11 -10.93 C:29 17.90 -6.06 C:30 16.07 -7.73 C:28002 24.23 -10.63 C:3002 6.95 -15.00 C:24 10.87 -16.20 C:23 12.66 -16.15 C:25 13.08 -11.34 C:27 16.85 -13.50 C:26 15.60 -11.34 O 23.01 -12.72 O 8.15 -12.88 C:2 10.58 -12.77 C:21 19.84 -8.32 C:1 11.83 -12.05 C:22 20.42 -9.62 C:12 15.60 -9.87 C:6 14.34 -14.96 C:11 14.34 -10.61 C:7 15.60 -14.24 C:15 18.11 -12.77 C:16 19.38 -12.05 C:28 20.59 -11.31 O 21.80 -10.62 O 9.38 -14.96 C:20 17.46 -7.43 C:28001 23.01 -11.32 C:3001 8.15 -14.28 C:3 10.58 -14.24 C:19 18.41 -8.48 C:4 11.83 -14.96 C:5 13.08 -14.24 C:13 16.85 -10.61 C:9 14.34 -12.05 C:18 18.11 -9.87 C:10 13.08 -12.77 C:14 16.85 -12.05 C:8 15.60 -12.77 C:17 19.38 -10.61 35 1 -2 36 2 -1 37 3 -2 38 4 -2 5 29 2 6 29 1 7 30 1 8 31 1 34 9 -1 34 10 -2 39 11 -1 40 12 -2 41 13 -1 14 30 2 15 31 2 16 18 1 16 32 1 17 19 1 17 33 1 18 39 1 19 42 1 20 22 1 20 36 1 21 23 1 21 35 1 22 37 1 23 41 1 24 25 1 24 40 1 25 42 1 26 27 1 42 26 -1 27 30 1 28 31 1 32 28 -1 33 29 -2 32 34 1 33 38 1 34 35 1 35 39 1 36 38 1 36 40 1 37 39 1 37 41 1 38 42 1 40 41 1', '42 46 H 13.08 -15.17 H 16.85 -9.56 H 14.34 -12.99 H 18.11 -10.93 C 17.90 -6.06 C 16.07 -7.73 C 24.23 -10.63 C 6.95 -15.00 C 10.87 -16.20 C 12.66 -16.15 C 13.08 -11.34 C 16.85 -13.50 C 15.60 -11.34 O 23.01 -12.72 O 8.15 -12.88 C 10.58 -12.77 C 19.84 -8.32 C 11.83 -12.05 C 20.42 -9.62 C 15.60 -9.87 C 14.34 -14.96 C 14.34 -10.61 C 15.60 -14.24 C 18.11 -12.77 C 19.38 -12.05 C 20.59 -11.31 O 21.80 -10.62 O 9.38 -14.96 C 17.46 -7.43 C 23.01 -11.32 C 8.15 -14.28 C 10.58 -14.24 C 18.41 -8.48 C 11.83 -14.96 C 13.08 -14.24 C 16.85 -10.61 C 14.34 -12.05 C 18.11 -9.87 C 13.08 -12.77 C 16.85 -12.05 C 15.60 -12.77 C 19.38 -10.61 35 1 -2 36 2 -1 37 3 -2 38 4 -2 5 29 2 6 29 1 7 30 1 8 31 1 34 9 -1 34 10 -2 39 11 -1 40 12 -2 41 13 -1 14 30 2 15 31 2 16 18 1 16 32 1 17 19 1 17 33 1 18 39 1 19 42 1 20 22 1 20 36 1 21 23 1 21 35 1 22 37 1 23 41 1 24 25 1 24 40 1 25 42 1 26 27 1 42 26 -1 27 30 1 28 31 1 32 28 -1 33 29 -2 32 34 1 33 38 1 34 35 1 35 39 1 36 38 1 36 40 1 37 39 1 37 41 1 38 42 1 40 41 1', '42 46 H 13.08 -15.17 H 16.85 -9.56 H 14.34 -12.99 H 18.11 -10.93 C:110 17.90 -6.06 C:19 16.07 -7.73 C:21 24.23 -10.63 C:21 6.95 -15.00 C:16 10.87 -16.20 C:28 12.66 -16.15 C:16 13.08 -11.34 C:15 16.85 -13.50 C:16 15.60 -11.34 O 23.01 -12.72 O 8.15 -12.88 C:24 10.58 -12.77 C:30 19.84 -8.32 C:38 11.83 -12.05 C:34 20.42 -9.62 C:25 15.60 -9.87 C:18 14.34 -14.96 C:21 14.34 -10.61 C:34 15.60 -14.24 C:27 18.11 -12.77 C:30 19.38 -12.05 C:63 20.59 -11.31 O 21.80 -10.62 O 9.38 -14.96 C:150 17.46 -7.43 C:171 23.01 -11.32 C:171 8.15 -14.28 C:81 10.58 -14.24 C:48 18.41 -8.48 C:38 11.83 -14.96 C:55 13.08 -14.24 C:38 16.85 -10.61 C:50 14.34 -12.05 C:49 18.11 -9.87 C:37 13.08 -12.77 C:43 16.85 -12.05 C:41 15.60 -12.77 C:46 19.38 -10.61 35 1 -2 36 2 -1 37 3 -2 38 4 -2 5 29 2 6 29 1 7 30 1 8 31 1 34 9 -1 34 10 -2 39 11 -1 40 12 -2 41 13 -1 14 30 2 15 31 2 16 18 1 16 32 1 17 19 1 17 33 1 18 39 1 19 42 1 20 22 1 20 36 1 21 23 1 21 35 1 22 37 1 23 41 1 24 25 1 24 40 1 25 42 1 26 27 1 42 26 -1 27 30 1 28 31 1 32 28 -1 33 29 -2 32 34 1 33 38 1 34 35 1 35 39 1 36 38 1 36 40 1 37 39 1 37 41 1 38 42 1 40 41 1', 'C34H54O4', 526.393, 'C', 'Enc-1178', 1771, '', '', '3', 1, NULL, NULL),
(3347, 'Epiglochidiol diacetate', '1b,3b-Diacetoxylup-20(29)-ene', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[C@H:1](O[C:1001]([CH3:1002])=O)[CH2:2][C@H:3](O[C:3001]([CH3:3002])=O)[C@:4]5([CH3:23])[CH3:24]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(C)CC[C@]23C)[C@@]4(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]5(C)C', '[H][C@@:53]45[CH2:18][CH2:34][C@:41]3([CH3:16])[C@:51]([H])([CH2:23][CH2:25][C@:37]2([H])[C@@:48]1([H])[C@H:48]([C:151](=[CH2:110])[CH3:19])[CH2:30][CH2:40][C@:43]1([CH3:18])[CH2:36][CH2:28][C@:43]23[CH3:14])[C@@:42]4([CH3:13])[C@H:80](O[C:170]([CH3:22])=O)[CH2:30][C@H:78](O[C:183]([CH3:21])=O)[C@:38]5([CH3:28])[CH3:16]', '42 46 C:5 14.97 -11.15 C:10 14.97 -9.68 C:1 13.73 -8.96 C:2 12.48 -9.68 C:3 12.48 -11.15 C:4 13.73 -11.87 C:6 16.23 -11.87 C:7 17.48 -11.15 C:8 17.48 -9.68 C:9 16.23 -8.96 C:14 18.73 -8.96 C:13 18.73 -7.52 C:12 17.48 -6.78 C:11 16.23 -7.52 C:15 19.99 -9.68 C:16 21.26 -8.96 C:17 21.26 -7.52 C:18 19.99 -6.78 C:24 12.77 -13.11 C:23 14.55 -13.06 C:28 21.26 -6.07 C:25 14.97 -8.25 C:26 17.48 -8.25 C:27 18.73 -10.41 H 19.99 -7.84 H 14.97 -12.08 H 16.23 -9.90 C:22 22.30 -6.54 C:21 21.72 -5.24 C:19 20.29 -5.40 C:20 19.34 -4.35 C:29 19.78 -2.98 C:30 17.95 -4.65 H 18.73 -6.48 O 11.28 -11.87 C:3001 10.05 -11.19 C:3002 8.85 -11.91 O 10.03 -9.79 O 13.73 -7.56 C:1001 12.52 -6.86 O 12.52 -5.46 C:1002 11.30 -7.56 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 17 21 -1 2 22 -1 9 23 -1 11 24 -2 18 25 -2 1 26 -2 10 27 -2 28 29 1 29 30 1 18 30 1 17 28 1 30 31 -2 31 32 2 31 33 1 12 34 -1 5 35 -1 35 36 1 36 37 1 36 38 2 3 39 -1 39 40 1 40 41 2 40 42 1', '42 46 C 14.97 -11.15 C 14.97 -9.68 C 13.73 -8.96 C 12.48 -9.68 C 12.48 -11.15 C 13.73 -11.87 C 16.23 -11.87 C 17.48 -11.15 C 17.48 -9.68 C 16.23 -8.96 C 18.73 -8.96 C 18.73 -7.52 C 17.48 -6.78 C 16.23 -7.52 C 19.99 -9.68 C 21.26 -8.96 C 21.26 -7.52 C 19.99 -6.78 C 12.77 -13.11 C 14.55 -13.06 C 21.26 -6.07 C 14.97 -8.25 C 17.48 -8.25 C 18.73 -10.41 H 19.99 -7.84 H 14.97 -12.08 H 16.23 -9.90 C 22.30 -6.54 C 21.72 -5.24 C 20.29 -5.40 C 19.34 -4.35 C 19.78 -2.98 C 17.95 -4.65 H 18.73 -6.48 O 11.28 -11.87 C 10.05 -11.19 C 8.85 -11.91 O 10.03 -9.79 O 13.73 -7.56 C 12.52 -6.86 O 12.52 -5.46 C 11.30 -7.56 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 17 21 -1 2 22 -1 9 23 -1 11 24 -2 18 25 -2 1 26 -2 10 27 -2 28 29 1 29 30 1 18 30 1 17 28 1 30 31 -2 31 32 2 31 33 1 12 34 -1 5 35 -1 35 36 1 36 37 1 36 38 2 3 39 -1 39 40 1 40 41 2 40 42 1', '42 46 C:53 14.97 -11.15 C:42 14.97 -9.68 C:80 13.73 -8.96 C:30 12.48 -9.68 C:78 12.48 -11.15 C:38 13.73 -11.87 C:18 16.23 -11.87 C:34 17.48 -11.15 C:41 17.48 -9.68 C:51 16.23 -8.96 C:43 18.73 -8.96 C:37 18.73 -7.52 C:25 17.48 -6.78 C:23 16.23 -7.52 C:28 19.99 -9.68 C:36 21.26 -8.96 C:43 21.26 -7.52 C:48 19.99 -6.78 C:16 12.77 -13.11 C:28 14.55 -13.06 C:18 21.26 -6.07 C:13 14.97 -8.25 C:16 17.48 -8.25 C:14 18.73 -10.41 H 19.99 -7.84 H 14.97 -12.08 H 16.23 -9.90 C:40 22.30 -6.54 C:30 21.72 -5.24 C:48 20.29 -5.40 C:151 19.34 -4.35 C:110 19.78 -2.98 C:19 17.95 -4.65 H 18.73 -6.48 O 11.28 -11.87 C:183 10.05 -11.19 C:21 8.85 -11.91 O 10.03 -9.79 O 13.73 -7.56 C:170 12.52 -6.86 O 12.52 -5.46 C:22 11.30 -7.56 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 17 21 -1 2 22 -1 9 23 -1 11 24 -2 18 25 -2 1 26 -2 10 27 -2 28 29 1 29 30 1 18 30 1 17 28 1 30 31 -2 31 32 2 31 33 1 12 34 -1 5 35 -1 35 36 1 36 37 1 36 38 2 3 39 -1 39 40 1 40 41 2 40 42 1', 'C34H54O4', 526.393, 'C', 'Enc-1179', 155, '', '', '3', 1, NULL, NULL),
(3348, 'Betulinic acid-3-O-sulfate', '3b-Sulfonyloxylup-20(29)-en-28-oic acid', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[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](OS(=O)(=O)O)[C@:4]5([CH3:23])[CH3:24]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(C(=O)O)CC[C@]23C)[C@@]4(C)CC[C@H](OS(=O)(=O)O)[C@]5(C)C', '[H][C@@:56]45[CH2:19][CH2:35][C@:41]3([CH3:16])[C@:51]([H])([CH2:21][CH2:26][C@:39]2([H])[C@@:48]1([H])[C@H:50]([C:151](=[CH2:110])[CH3:19])[CH2:30][CH2:38][C@:57]1([C:179](=O)O)[CH2:33][CH2:31][C@:43]23[CH3:15])[C@@:37]4([CH3:16])[CH2:39][CH2:25][C@H:86](OS(=O)(=O)O)[C@:39]5([CH3:28])[CH3:17]', '41 45 C:5 14.27 -11.16 C:10 14.27 -9.69 C:1 13.01 -8.97 C:2 11.76 -9.69 C:3 11.76 -11.16 C:4 13.01 -11.88 C:6 15.53 -11.88 C:7 16.78 -11.16 C:8 16.78 -9.69 C:9 15.53 -8.97 C:14 18.03 -8.97 C:13 18.03 -7.53 C:12 16.78 -6.79 C:11 15.53 -7.53 C:15 19.29 -9.69 C:16 20.56 -8.97 C:17 20.56 -7.53 C:18 19.29 -6.79 C:24 12.05 -13.12 C:23 13.85 -13.07 C:25 14.27 -8.26 C:26 16.78 -8.26 C:27 18.03 -10.42 H 19.29 -7.85 H 14.27 -12.09 H 15.53 -9.91 C:22 21.60 -6.55 C:21 21.02 -5.24 C:19 19.59 -5.40 C:20 18.64 -4.35 C:29 19.08 -2.98 C:30 17.25 -4.65 H 18.03 -6.49 C:28 21.77 -8.23 O 22.98 -7.54 O 21.77 -9.63 O 10.56 -11.88 S 9.34 -11.20 O 8.11 -10.52 O 10.02 -9.98 O 8.66 -12.43 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 17 34 -1 34 35 1 34 36 2 5 37 -1 37 38 1 38 39 1 38 40 2 38 41 2', '41 45 C 14.27 -11.16 C 14.27 -9.69 C 13.01 -8.97 C 11.76 -9.69 C 11.76 -11.16 C 13.01 -11.88 C 15.53 -11.88 C 16.78 -11.16 C 16.78 -9.69 C 15.53 -8.97 C 18.03 -8.97 C 18.03 -7.53 C 16.78 -6.79 C 15.53 -7.53 C 19.29 -9.69 C 20.56 -8.97 C 20.56 -7.53 C 19.29 -6.79 C 12.05 -13.12 C 13.85 -13.07 C 14.27 -8.26 C 16.78 -8.26 C 18.03 -10.42 H 19.29 -7.85 H 14.27 -12.09 H 15.53 -9.91 C 21.60 -6.55 C 21.02 -5.24 C 19.59 -5.40 C 18.64 -4.35 C 19.08 -2.98 C 17.25 -4.65 H 18.03 -6.49 C 21.77 -8.23 O 22.98 -7.54 O 21.77 -9.63 O 10.56 -11.88 S 9.34 -11.20 O 8.11 -10.52 O 10.02 -9.98 O 8.66 -12.43 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 17 34 -1 34 35 1 34 36 2 5 37 -1 37 38 1 38 39 1 38 40 2 38 41 2', '41 45 C:56 14.27 -11.16 C:37 14.27 -9.69 C:39 13.01 -8.97 C:25 11.76 -9.69 C:86 11.76 -11.16 C:39 13.01 -11.88 C:19 15.53 -11.88 C:35 16.78 -11.16 C:41 16.78 -9.69 C:51 15.53 -8.97 C:43 18.03 -8.97 C:39 18.03 -7.53 C:26 16.78 -6.79 C:21 15.53 -7.53 C:31 19.29 -9.69 C:33 20.56 -8.97 C:57 20.56 -7.53 C:48 19.29 -6.79 C:17 12.05 -13.12 C:28 13.85 -13.07 C:16 14.27 -8.26 C:16 16.78 -8.26 C:15 18.03 -10.42 H 19.29 -7.85 H 14.27 -12.09 H 15.53 -9.91 C:38 21.60 -6.55 C:30 21.02 -5.24 C:50 19.59 -5.40 C:151 18.64 -4.35 C:110 19.08 -2.98 C:19 17.25 -4.65 H 18.03 -6.49 C:179 21.77 -8.23 O 22.98 -7.54 O 21.77 -9.63 O 10.56 -11.88 S 9.34 -11.20 O 8.11 -10.52 O 10.02 -9.98 O 8.66 -12.43 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 17 34 -1 34 35 1 34 36 2 5 37 -1 37 38 1 38 39 1 38 40 2 38 41 2', 'C30H48O6S', 536.415, 'P', 'Enc-1180', 1151, '', '', '3', 1, NULL, NULL),
(3349, 'Betulinic acid-3-O-sulfate methyl ester', '3b-Sulfonyloxylup-20(29)-en-28-oic acid methyl ester', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O[CH3:28001])[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](OS(=O)(=O)O)[C@:4]5([CH3:23])[CH3:24]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(C(=O)OC)CC[C@]23C)[C@@]4(C)CC[C@H](OS(=O)(=O)O)[C@]5(C)C', '[H][C@@:56]45[CH2:19][CH2:35][C@:41]3([CH3:16])[C@:51]([H])([CH2:21][CH2:26][C@:39]2([H])[C@@:48]1([H])[C@H:50]([C:150](=[CH2:110])[CH3:19])[CH2:30][CH2:37][C@:57]1([C:177](=O)O[CH3:51])[CH2:32][CH2:31][C@:43]23[CH3:15])[C@@:37]4([CH3:16])[CH2:39][CH2:25][C@H:86](OS(=O)(=O)O)[C@:39]5([CH3:29])[CH3:17]', '42 46 C:5 13.71 -11.16 C:10 13.71 -9.69 C:1 12.45 -8.97 C:2 11.20 -9.69 C:3 11.20 -11.16 C:4 12.45 -11.88 C:6 14.97 -11.88 C:7 16.22 -11.16 C:8 16.22 -9.69 C:9 14.97 -8.97 C:14 17.47 -8.97 C:13 17.47 -7.53 C:12 16.22 -6.79 C:11 14.97 -7.53 C:15 18.73 -9.69 C:16 20.00 -8.97 C:17 20.00 -7.53 C:18 18.73 -6.79 C:24 11.49 -13.12 C:23 13.29 -13.07 C:25 13.71 -8.26 C:26 16.22 -8.26 C:27 17.47 -10.42 H 18.73 -7.85 H 13.71 -12.09 H 14.97 -9.91 C:22 21.04 -6.55 C:21 20.46 -5.24 C:19 19.03 -5.40 C:20 18.08 -4.35 C:29 18.52 -2.98 C:30 16.69 -4.65 H 17.47 -6.49 C:28 21.21 -8.23 O 22.42 -7.54 O 21.21 -9.63 O 10.00 -11.88 S 8.78 -11.20 O 7.55 -10.52 O 9.46 -9.98 O 8.10 -12.43 C:28001 23.63 -8.25 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 17 34 -1 34 35 1 34 36 2 5 37 -1 37 38 1 38 39 1 38 40 2 38 41 2 35 42 1', '42 46 C 13.71 -11.16 C 13.71 -9.69 C 12.45 -8.97 C 11.20 -9.69 C 11.20 -11.16 C 12.45 -11.88 C 14.97 -11.88 C 16.22 -11.16 C 16.22 -9.69 C 14.97 -8.97 C 17.47 -8.97 C 17.47 -7.53 C 16.22 -6.79 C 14.97 -7.53 C 18.73 -9.69 C 20.00 -8.97 C 20.00 -7.53 C 18.73 -6.79 C 11.49 -13.12 C 13.29 -13.07 C 13.71 -8.26 C 16.22 -8.26 C 17.47 -10.42 H 18.73 -7.85 H 13.71 -12.09 H 14.97 -9.91 C 21.04 -6.55 C 20.46 -5.24 C 19.03 -5.40 C 18.08 -4.35 C 18.52 -2.98 C 16.69 -4.65 H 17.47 -6.49 C 21.21 -8.23 O 22.42 -7.54 O 21.21 -9.63 O 10.00 -11.88 S 8.78 -11.20 O 7.55 -10.52 O 9.46 -9.98 O 8.10 -12.43 C 23.63 -8.25 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 17 34 -1 34 35 1 34 36 2 5 37 -1 37 38 1 38 39 1 38 40 2 38 41 2 35 42 1', '42 46 C:56 13.71 -11.16 C:37 13.71 -9.69 C:39 12.45 -8.97 C:25 11.20 -9.69 C:86 11.20 -11.16 C:39 12.45 -11.88 C:19 14.97 -11.88 C:35 16.22 -11.16 C:41 16.22 -9.69 C:51 14.97 -8.97 C:43 17.47 -8.97 C:39 17.47 -7.53 C:26 16.22 -6.79 C:21 14.97 -7.53 C:31 18.73 -9.69 C:32 20.00 -8.97 C:57 20.00 -7.53 C:48 18.73 -6.79 C:17 11.49 -13.12 C:29 13.29 -13.07 C:16 13.71 -8.26 C:16 16.22 -8.26 C:15 17.47 -10.42 H 18.73 -7.85 H 13.71 -12.09 H 14.97 -9.91 C:37 21.04 -6.55 C:30 20.46 -5.24 C:50 19.03 -5.40 C:150 18.08 -4.35 C:110 18.52 -2.98 C:19 16.69 -4.65 H 17.47 -6.49 C:177 21.21 -8.23 O 22.42 -7.54 O 21.21 -9.63 O 10.00 -11.88 S 8.78 -11.20 O 7.55 -10.52 O 9.46 -9.98 O 8.10 -12.43 C:51 23.63 -8.25 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 17 34 -1 34 35 1 34 36 2 5 37 -1 37 38 1 38 39 1 38 40 2 38 41 2 35 42 1', 'C31H50O6S', 550.426, 'P', 'Enc-1180b', 1151, '', '', '3', 1, NULL, NULL),
(3350, '3-epibetulinic acid-3-o-sulfate', '3a-Sulfonyloxylup-20(29)-en-28-oic acid', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[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](OS(=O)(=O)O)[C@:4]5([CH3:23])[CH3:24]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(C(=O)O)CC[C@]23C)[C@@]4(C)CC[C@@H](OS(=O)(=O)O)[C@]5(C)C', '[H][C@@:50]45[CH2:18][CH2:35][C@:4]3([CH3:16])[C@:51]([H])([CH2:21][CH2:26][C@:39]2([H])[C@@:48]1([H])[C@H:50]([C:151](=[CH2:110])[CH3:20])[CH2:30][CH2:38][C@:57]1([C:179](=O)O)[CH2:33][CH2:31][C@:43]23[CH3:15])[C@@:38]4([CH3:16])[CH2:34][CH2:23][C@@H:83](OS(=O)(=O)O)[C@:38]5([CH3:29])[CH3:22]', '41 45 C:5 14.27 -11.16 C:10 14.27 -9.69 C:1 13.01 -8.97 C:2 11.76 -9.69 C:3 11.76 -11.16 C:4 13.01 -11.88 C:6 15.53 -11.88 C:7 16.78 -11.16 C:8 16.78 -9.69 C:9 15.53 -8.97 C:14 18.03 -8.97 C:13 18.03 -7.53 C:12 16.78 -6.79 C:11 15.53 -7.53 C:15 19.29 -9.69 C:16 20.56 -8.97 C:17 20.56 -7.53 C:18 19.29 -6.79 C:24 12.05 -13.12 C:23 13.85 -13.07 C:25 14.27 -8.26 C:26 16.78 -8.26 C:27 18.03 -10.42 H 19.29 -7.85 H 14.27 -12.09 H 15.53 -9.91 C:22 21.60 -6.55 C:21 21.02 -5.24 C:19 19.59 -5.40 C:20 18.64 -4.35 C:29 19.08 -2.98 C:30 17.25 -4.65 H 18.03 -6.49 C:28 21.77 -8.23 O 22.98 -7.54 O 21.77 -9.63 O 10.56 -11.88 S 9.34 -11.20 O 8.11 -10.52 O 10.02 -9.98 O 8.66 -12.43 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 17 34 -1 34 35 1 34 36 2 5 37 -2 37 38 1 38 39 1 38 40 2 38 41 2', '41 45 C 14.27 -11.16 C 14.27 -9.69 C 13.01 -8.97 C 11.76 -9.69 C 11.76 -11.16 C 13.01 -11.88 C 15.53 -11.88 C 16.78 -11.16 C 16.78 -9.69 C 15.53 -8.97 C 18.03 -8.97 C 18.03 -7.53 C 16.78 -6.79 C 15.53 -7.53 C 19.29 -9.69 C 20.56 -8.97 C 20.56 -7.53 C 19.29 -6.79 C 12.05 -13.12 C 13.85 -13.07 C 14.27 -8.26 C 16.78 -8.26 C 18.03 -10.42 H 19.29 -7.85 H 14.27 -12.09 H 15.53 -9.91 C 21.60 -6.55 C 21.02 -5.24 C 19.59 -5.40 C 18.64 -4.35 C 19.08 -2.98 C 17.25 -4.65 H 18.03 -6.49 C 21.77 -8.23 O 22.98 -7.54 O 21.77 -9.63 O 10.56 -11.88 S 9.34 -11.20 O 8.11 -10.52 O 10.02 -9.98 O 8.66 -12.43 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 17 34 -1 34 35 1 34 36 2 5 37 -2 37 38 1 38 39 1 38 40 2 38 41 2', '41 45 C:50 14.27 -11.16 C:38 14.27 -9.69 C:34 13.01 -8.97 C:23 11.76 -9.69 C:83 11.76 -11.16 C:38 13.01 -11.88 C:18 15.53 -11.88 C:35 16.78 -11.16 C:4 16.78 -9.69 C:51 15.53 -8.97 C:43 18.03 -8.97 C:39 18.03 -7.53 C:26 16.78 -6.79 C:21 15.53 -7.53 C:31 19.29 -9.69 C:33 20.56 -8.97 C:57 20.56 -7.53 C:48 19.29 -6.79 C:22 12.05 -13.12 C:29 13.85 -13.07 C:16 14.27 -8.26 C:16 16.78 -8.26 C:15 18.03 -10.42 H 19.29 -7.85 H 14.27 -12.09 H 15.53 -9.91 C:38 21.60 -6.55 C:30 21.02 -5.24 C:50 19.59 -5.40 C:151 18.64 -4.35 C:110 19.08 -2.98 C:20 17.25 -4.65 H 18.03 -6.49 C:179 21.77 -8.23 O 22.98 -7.54 O 21.77 -9.63 O 10.56 -11.88 S 9.34 -11.20 O 8.11 -10.52 O 10.02 -9.98 O 8.66 -12.43 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 17 34 -1 34 35 1 34 36 2 5 37 -2 37 38 1 38 39 1 38 40 2 38 41 2', 'C30H48O6S', 536.415, 'P', 'Enc-1181', 1151, '', '', '3', 1, NULL, NULL),
(3351, '3-epibetulinic acid-3-o-sulfate methyl ester', '3a-Sulfonyloxylup-20(29)-en-28-oic acid methyl ester', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O[CH3:28001])[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@@H:3](OS(=O)(=O)O)[C@:4]5([CH3:23])[CH3:24]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(C(=O)OC)CC[C@]23C)[C@@]4(C)CC[C@@H](OS(=O)(=O)O)[C@]5(C)C', '[H][C@@:50]45[CH2:18][CH2:34][C@:41]3([CH3:16])[C@:50]([H])([CH2:21][CH2:26][C@:38]2([H])[C@@:47]1([H])[C@H:50]([C:151](=[CH2:110])[CH3:20])[CH2:30][CH2:37][C@:57]1([C:176](=O)O[CH3:51])[CH2:32][CH2:31][C@:43]23[CH3:15])[C@@:37]4([CH3:16])[CH2:34][CH2:23][C@@H:84](OS(=O)(=O)O)[C@:38]5([CH3:29])[CH3:22]', '42 46 C:5 13.71 -11.16 C:10 13.71 -9.69 C:1 12.45 -8.97 C:2 11.20 -9.69 C:3 11.20 -11.16 C:4 12.45 -11.88 C:6 14.97 -11.88 C:7 16.22 -11.16 C:8 16.22 -9.69 C:9 14.97 -8.97 C:14 17.47 -8.97 C:13 17.47 -7.53 C:12 16.22 -6.79 C:11 14.97 -7.53 C:15 18.73 -9.69 C:16 20.00 -8.97 C:17 20.00 -7.53 C:18 18.73 -6.79 C:24 11.49 -13.12 C:23 13.29 -13.07 C:25 13.71 -8.26 C:26 16.22 -8.26 C:27 17.47 -10.42 H 18.73 -7.85 H 13.71 -12.09 H 14.97 -9.91 C:22 21.04 -6.55 C:21 20.46 -5.24 C:19 19.03 -5.40 C:20 18.08 -4.35 C:29 18.52 -2.98 C:30 16.69 -4.65 H 17.47 -6.49 C:28 21.21 -8.23 O 22.42 -7.54 O 21.21 -9.63 O 10.00 -11.88 S 8.78 -11.20 O 7.55 -10.52 O 9.46 -9.98 O 8.10 -12.43 C:28001 23.63 -8.25 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 17 34 -1 34 35 1 34 36 2 5 37 -2 37 38 1 38 39 1 38 40 2 38 41 2 35 42 1', '42 46 C 13.71 -11.16 C 13.71 -9.69 C 12.45 -8.97 C 11.20 -9.69 C 11.20 -11.16 C 12.45 -11.88 C 14.97 -11.88 C 16.22 -11.16 C 16.22 -9.69 C 14.97 -8.97 C 17.47 -8.97 C 17.47 -7.53 C 16.22 -6.79 C 14.97 -7.53 C 18.73 -9.69 C 20.00 -8.97 C 20.00 -7.53 C 18.73 -6.79 C 11.49 -13.12 C 13.29 -13.07 C 13.71 -8.26 C 16.22 -8.26 C 17.47 -10.42 H 18.73 -7.85 H 13.71 -12.09 H 14.97 -9.91 C 21.04 -6.55 C 20.46 -5.24 C 19.03 -5.40 C 18.08 -4.35 C 18.52 -2.98 C 16.69 -4.65 H 17.47 -6.49 C 21.21 -8.23 O 22.42 -7.54 O 21.21 -9.63 O 10.00 -11.88 S 8.78 -11.20 O 7.55 -10.52 O 9.46 -9.98 O 8.10 -12.43 C 23.63 -8.25 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 17 34 -1 34 35 1 34 36 2 5 37 -2 37 38 1 38 39 1 38 40 2 38 41 2 35 42 1', '42 46 C:50 13.71 -11.16 C:37 13.71 -9.69 C:34 12.45 -8.97 C:23 11.20 -9.69 C:84 11.20 -11.16 C:38 12.45 -11.88 C:18 14.97 -11.88 C:34 16.22 -11.16 C:41 16.22 -9.69 C:50 14.97 -8.97 C:43 17.47 -8.97 C:38 17.47 -7.53 C:26 16.22 -6.79 C:21 14.97 -7.53 C:31 18.73 -9.69 C:32 20.00 -8.97 C:57 20.00 -7.53 C:47 18.73 -6.79 C:22 11.49 -13.12 C:29 13.29 -13.07 C:16 13.71 -8.26 C:16 16.22 -8.26 C:15 17.47 -10.42 H 18.73 -7.85 H 13.71 -12.09 H 14.97 -9.91 C:37 21.04 -6.55 C:30 20.46 -5.24 C:50 19.03 -5.40 C:151 18.08 -4.35 C:110 18.52 -2.98 C:20 16.69 -4.65 H 17.47 -6.49 C:176 21.21 -8.23 O 22.42 -7.54 O 21.21 -9.63 O 10.00 -11.88 S 8.78 -11.20 O 7.55 -10.52 O 9.46 -9.98 O 8.10 -12.43 C:51 23.63 -8.25 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 18 24 -2 1 25 -2 10 26 -2 27 28 1 28 29 1 18 29 1 17 27 1 29 30 -2 30 31 2 30 32 1 12 33 -1 17 34 -1 34 35 1 34 36 2 5 37 -2 37 38 1 38 39 1 38 40 2 38 41 2 35 42 1', 'C31H50O6S', 550.426, 'P', 'Enc-1181b', 1151, '', '', '3', 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
(3352, 'Skimmial', '3b,23-Diacetoxylup-20(29)-en-30-al', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[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]([CH3:24])([CH2:23]O[C:23001]([CH3:23002])=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([CH3:28])[CH2:22][CH2:21][C@@H:19]([C:20](=[CH2:29])[CH:30]=O)[C@:18]45[H]', '[H][C@]34CC[C@]2([H])[C@@]1(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@]1([H])CC[C@@]2(C)[C@]3(C)CC[C@@]5(C)CC[C@@H](C(=C)C=O)[C@]45[H]', '[H][C@:38]34[CH2:26][CH2:23][C@:48]2([H])[C@@:37]1([CH3:16])[CH2:38][CH2:23][C@H:75](O[C:171]([CH3:22])=O)[C@@:41]([CH3:16])([CH2:66]O[C:171]([CH3:21])=O)[C@:49]1([H])[CH2:18][CH2:32][C@@:40]2([CH3:18])[C@:43]3([CH3:16])[CH2:28][CH2:36][C@@:46]5([CH3:20])[CH2:41][CH2:29][C@@H:51]([C:168](=[CH2:119])[CH:181]=O)[C@:47]45[H]', '43 47 H 18.76 -8.45 H 14.99 -14.04 H 16.25 -11.86 H 20.02 -9.81 C:29 19.81 -4.95 C:23002 18.13 -16.05 C:3002 8.86 -13.88 C:28 21.29 -8.04 C:24 12.77 -15.08 C:25 14.99 -10.22 C:27 18.76 -12.37 C:26 17.50 -10.22 O 17.03 -5.58 O 16.10 -17.37 O 10.06 -11.76 C:30 17.97 -6.62 C:2 12.48 -11.64 C:21 21.75 -7.21 C:22 22.33 -8.51 C:12 17.50 -8.75 C:11 16.25 -9.49 C:6 16.25 -13.83 C:1 13.73 -10.93 C:16 21.29 -10.93 C:7 17.50 -13.11 C:15 20.02 -11.64 C:23 14.56 -15.03 O 15.97 -14.95 O 11.28 -13.84 C:23001 16.73 -16.12 C:3001 10.06 -13.16 C:20 19.37 -6.32 C:3 12.48 -13.11 C:19 20.32 -7.37 C:13 18.76 -9.49 C:5 14.99 -13.11 C:9 16.25 -10.93 C:17 21.29 -9.49 C:18 20.02 -8.75 C:4 13.73 -13.83 C:10 14.99 -11.64 C:14 18.76 -10.93 C:8 17.50 -11.64 35 1 -1 36 2 -2 37 3 -2 39 4 -2 5 32 2 6 30 1 7 31 1 38 8 -1 40 9 -1 41 10 -1 42 11 -2 43 12 -1 13 16 2 14 30 2 15 31 2 16 32 1 17 23 1 17 33 1 18 19 1 18 34 1 19 38 1 20 21 1 20 35 1 21 37 1 22 25 1 22 36 1 23 41 1 24 26 1 24 38 1 25 43 1 26 42 1 27 28 1 40 27 -2 28 30 1 29 31 1 33 29 -1 34 32 -2 33 40 1 34 39 1 35 39 1 35 42 1 36 40 1 36 41 1 37 41 1 37 43 1 38 39 1 42 43 1', '43 47 H 18.76 -8.45 H 14.99 -14.04 H 16.25 -11.86 H 20.02 -9.81 C 19.81 -4.95 C 18.13 -16.05 C 8.86 -13.88 C 21.29 -8.04 C 12.77 -15.08 C 14.99 -10.22 C 18.76 -12.37 C 17.50 -10.22 O 17.03 -5.58 O 16.10 -17.37 O 10.06 -11.76 C 17.97 -6.62 C 12.48 -11.64 C 21.75 -7.21 C 22.33 -8.51 C 17.50 -8.75 C 16.25 -9.49 C 16.25 -13.83 C 13.73 -10.93 C 21.29 -10.93 C 17.50 -13.11 C 20.02 -11.64 C 14.56 -15.03 O 15.97 -14.95 O 11.28 -13.84 C 16.73 -16.12 C 10.06 -13.16 C 19.37 -6.32 C 12.48 -13.11 C 20.32 -7.37 C 18.76 -9.49 C 14.99 -13.11 C 16.25 -10.93 C 21.29 -9.49 C 20.02 -8.75 C 13.73 -13.83 C 14.99 -11.64 C 18.76 -10.93 C 17.50 -11.64 35 1 -1 36 2 -2 37 3 -2 39 4 -2 5 32 2 6 30 1 7 31 1 38 8 -1 40 9 -1 41 10 -1 42 11 -2 43 12 -1 13 16 2 14 30 2 15 31 2 16 32 1 17 23 1 17 33 1 18 19 1 18 34 1 19 38 1 20 21 1 20 35 1 21 37 1 22 25 1 22 36 1 23 41 1 24 26 1 24 38 1 25 43 1 26 42 1 27 28 1 40 27 -2 28 30 1 29 31 1 33 29 -1 34 32 -2 33 40 1 34 39 1 35 39 1 35 42 1 36 40 1 36 41 1 37 41 1 37 43 1 38 39 1 42 43 1', '43 47 H 18.76 -8.45 H 14.99 -14.04 H 16.25 -11.86 H 20.02 -9.81 C:119 19.81 -4.95 C:21 18.13 -16.05 C:22 8.86 -13.88 C:20 21.29 -8.04 C:16 12.77 -15.08 C:16 14.99 -10.22 C:16 18.76 -12.37 C:18 17.50 -10.22 O 17.03 -5.58 O 16.10 -17.37 O 10.06 -11.76 C:181 17.97 -6.62 C:23 12.48 -11.64 C:29 21.75 -7.21 C:41 22.33 -8.51 C:26 17.50 -8.75 C:23 16.25 -9.49 C:18 16.25 -13.83 C:38 13.73 -10.93 C:36 21.29 -10.93 C:32 17.50 -13.11 C:28 20.02 -11.64 C:66 14.56 -15.03 O 15.97 -14.95 O 11.28 -13.84 C:171 16.73 -16.12 C:171 10.06 -13.16 C:168 19.37 -6.32 C:75 12.48 -13.11 C:51 20.32 -7.37 C:38 18.76 -9.49 C:49 14.99 -13.11 C:48 16.25 -10.93 C:46 21.29 -9.49 C:47 20.02 -8.75 C:41 13.73 -13.83 C:37 14.99 -11.64 C:43 18.76 -10.93 C:40 17.50 -11.64 35 1 -1 36 2 -2 37 3 -2 39 4 -2 5 32 2 6 30 1 7 31 1 38 8 -1 40 9 -1 41 10 -1 42 11 -2 43 12 -1 13 16 2 14 30 2 15 31 2 16 32 1 17 23 1 17 33 1 18 19 1 18 34 1 19 38 1 20 21 1 20 35 1 21 37 1 22 25 1 22 36 1 23 41 1 24 26 1 24 38 1 25 43 1 26 42 1 27 28 1 40 27 -2 28 30 1 29 31 1 33 29 -1 34 32 -2 33 40 1 34 39 1 35 39 1 35 42 1 36 40 1 36 41 1 37 41 1 37 43 1 38 39 1 42 43 1', 'C34H52O5', 540.393, 'C', 'Enc-1182', 1868, '', '', '3', 1, NULL, NULL),
(3353, 'Cyathic acid', '1b,3b-Diacetoxylup-20(29)-en-26-oic acid', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([C:26](=O)O)[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[C@H:1](O[C:1001]([CH3:1002])=O)[CH2:2][C@H:3](O[C:3001]([CH3:3002])=O)[C@:4]5([CH3:23])[CH3:24]', '[H][C@@]45CC[C@]3(C(=O)O)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(C)CC[C@]23C)[C@@]4(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]5(C)C', '[H][C@@:54]45[CH2:20][CH2:30][C@:54]3([C:171](=O)O)[C@:52]([H])([CH2:23][CH2:24][C@:37]2([H])[C@@:48]1([H])[C@H:48]([C:150](=[CH2:109])[CH3:19])[CH2:30][CH2:40][C@:43]1([CH3:18])[CH2:35][CH2:31][C@:43]23[CH3:16])[C@@:43]4([CH3:12])[C@H:78](O[C:171]([CH3:22])=O)[CH2:30][C@H:76](O[C:181]([CH3:21])=O)[C@:38]5([CH3:28])[CH3:16]', '44 48 H 14.98 -15.18 H 18.76 -9.57 H 16.24 -12.99 H 20.01 -10.93 C:29 19.80 -6.06 C:30 17.98 -7.74 C:3002 8.86 -15.00 C:1002 11.31 -10.65 C:23 14.56 -16.16 C:24 12.77 -16.21 C:28 21.29 -9.16 C:27 17.63 -11.22 C:25 14.98 -11.34 O 10.06 -12.88 O 12.52 -8.55 O 19.76 -13.28 O 18.47 -15.20 C:21 21.75 -8.33 C:22 22.33 -9.63 C:12 17.50 -9.87 C:11 16.24 -10.61 C:6 16.24 -14.96 C:16 21.29 -12.05 C:15 20.01 -12.77 C:7 17.50 -14.24 C:2 12.48 -12.77 O 11.28 -14.96 O 13.73 -10.65 C:20 19.37 -7.44 C:3001 10.06 -14.28 C:1001 12.52 -9.95 C:26 18.47 -13.79 C:3 12.48 -14.24 C:1 13.73 -12.05 C:19 20.31 -8.49 C:4 13.73 -14.96 C:5 14.98 -14.24 C:13 18.76 -10.61 C:9 16.24 -12.05 C:17 21.29 -10.61 C:18 20.01 -9.87 C:14 18.76 -12.05 C:10 14.98 -12.77 C:8 17.50 -12.77 37 1 -2 38 2 -1 39 3 -2 41 4 -2 5 29 2 6 29 1 7 30 1 8 31 1 36 9 -2 36 10 -1 40 11 -1 42 12 -2 43 13 -1 14 30 2 15 31 2 16 32 2 17 32 1 18 19 1 18 35 1 19 40 1 20 21 1 20 38 1 21 39 1 22 25 1 22 37 1 23 24 1 23 40 1 24 42 1 25 44 1 26 33 1 26 34 1 27 30 1 33 27 -1 28 31 1 34 28 -1 35 29 -2 44 32 -1 33 36 1 34 43 1 35 41 1 36 37 1 37 43 1 38 41 1 38 42 1 39 43 1 39 44 1 40 41 1 42 44 1', '44 48 H 14.98 -15.18 H 18.76 -9.57 H 16.24 -12.99 H 20.01 -10.93 C 19.80 -6.06 C 17.98 -7.74 C 8.86 -15.00 C 11.31 -10.65 C 14.56 -16.16 C 12.77 -16.21 C 21.29 -9.16 C 17.63 -11.22 C 14.98 -11.34 O 10.06 -12.88 O 12.52 -8.55 O 19.76 -13.28 O 18.47 -15.20 C 21.75 -8.33 C 22.33 -9.63 C 17.50 -9.87 C 16.24 -10.61 C 16.24 -14.96 C 21.29 -12.05 C 20.01 -12.77 C 17.50 -14.24 C 12.48 -12.77 O 11.28 -14.96 O 13.73 -10.65 C 19.37 -7.44 C 10.06 -14.28 C 12.52 -9.95 C 18.47 -13.79 C 12.48 -14.24 C 13.73 -12.05 C 20.31 -8.49 C 13.73 -14.96 C 14.98 -14.24 C 18.76 -10.61 C 16.24 -12.05 C 21.29 -10.61 C 20.01 -9.87 C 18.76 -12.05 C 14.98 -12.77 C 17.50 -12.77 37 1 -2 38 2 -1 39 3 -2 41 4 -2 5 29 2 6 29 1 7 30 1 8 31 1 36 9 -2 36 10 -1 40 11 -1 42 12 -2 43 13 -1 14 30 2 15 31 2 16 32 2 17 32 1 18 19 1 18 35 1 19 40 1 20 21 1 20 38 1 21 39 1 22 25 1 22 37 1 23 24 1 23 40 1 24 42 1 25 44 1 26 33 1 26 34 1 27 30 1 33 27 -1 28 31 1 34 28 -1 35 29 -2 44 32 -1 33 36 1 34 43 1 35 41 1 36 37 1 37 43 1 38 41 1 38 42 1 39 43 1 39 44 1 40 41 1 42 44 1', '44 48 H 14.98 -15.18 H 18.76 -9.57 H 16.24 -12.99 H 20.01 -10.93 C:109 19.80 -6.06 C:19 17.98 -7.74 C:21 8.86 -15.00 C:22 11.31 -10.65 C:28 14.56 -16.16 C:16 12.77 -16.21 C:18 21.29 -9.16 C:16 17.63 -11.22 C:12 14.98 -11.34 O 10.06 -12.88 O 12.52 -8.55 O 19.76 -13.28 O 18.47 -15.20 C:30 21.75 -8.33 C:40 22.33 -9.63 C:24 17.50 -9.87 C:23 16.24 -10.61 C:20 16.24 -14.96 C:35 21.29 -12.05 C:31 20.01 -12.77 C:30 17.50 -14.24 C:30 12.48 -12.77 O 11.28 -14.96 O 13.73 -10.65 C:150 19.37 -7.44 C:181 10.06 -14.28 C:171 12.52 -9.95 C:171 18.47 -13.79 C:76 12.48 -14.24 C:78 13.73 -12.05 C:48 20.31 -8.49 C:38 13.73 -14.96 C:54 14.98 -14.24 C:37 18.76 -10.61 C:52 16.24 -12.05 C:43 21.29 -10.61 C:48 20.01 -9.87 C:43 18.76 -12.05 C:43 14.98 -12.77 C:54 17.50 -12.77 37 1 -2 38 2 -1 39 3 -2 41 4 -2 5 29 2 6 29 1 7 30 1 8 31 1 36 9 -2 36 10 -1 40 11 -1 42 12 -2 43 13 -1 14 30 2 15 31 2 16 32 2 17 32 1 18 19 1 18 35 1 19 40 1 20 21 1 20 38 1 21 39 1 22 25 1 22 37 1 23 24 1 23 40 1 24 42 1 25 44 1 26 33 1 26 34 1 27 30 1 33 27 -1 28 31 1 34 28 -1 35 29 -2 44 32 -1 33 36 1 34 43 1 35 41 1 36 37 1 37 43 1 38 41 1 38 42 1 39 43 1 39 44 1 40 41 1 42 44 1', 'C34H52O6', 556.392, 'C', 'Enc-1183', 155, '', '', '3', 1, NULL, NULL),
(3354, 'Cyathic acid methyl ester', '1b,3b-Diacetoxylup-20(29)-en-26-oic acid methyl ester', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([C:26](=O)O[CH3:26001])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[C@H:1](O[C:1001]([CH3:1002])=O)[CH2:2][C@H:3](O[C:3001]([CH3:3002])=O)[C@:4]5([CH3:23])[CH3:24]', '[H][C@@]45CC[C@]3(C(=O)OC)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(C)CC[C@]23C)[C@@]4(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]5(C)C', '[H][C@@:54]45[CH2:20][CH2:30][C@:54]3([C:176](=O)O[CH3:51])[C@:52]([H])([CH2:24][CH2:24][C@:37]2([H])[C@@:48]1([H])[C@H:48]([C:150](=[CH2:110])[CH3:19])[CH2:30][CH2:40][C@:43]1([CH3:18])[CH2:35][CH2:31][C@:43]23[CH3:16])[C@@:43]4([CH3:12])[C@H:78](O[C:170]([CH3:22])=O)[CH2:30][C@H:76](O[C:181]([CH3:21])=O)[C@:38]5([CH3:28])[CH3:16]', '45 49 H 14.96 -12.08 H 18.73 -6.48 H 16.22 -9.89 H 19.96 -7.84 C:29 19.76 -2.97 C:26001 19.76 -12.80 C:30 17.95 -4.65 C:3002 8.84 -11.90 C:1002 11.29 -7.56 C:24 12.76 -13.12 C:23 14.54 -13.07 C:28 21.24 -6.07 C:27 17.60 -8.13 C:25 14.96 -8.25 O 10.05 -9.78 O 12.50 -5.46 O 19.72 -10.18 C:21 21.70 -5.24 C:22 22.28 -6.54 C:12 17.47 -6.78 C:11 16.22 -7.52 C:6 16.22 -11.86 C:16 21.24 -8.95 C:15 19.96 -9.67 C:7 17.47 -11.14 C:2 12.46 -9.67 O 18.42 -12.10 O 11.26 -11.86 O 13.72 -7.56 C:20 19.33 -4.35 C:3001 10.04 -11.18 C:1001 12.50 -6.86 C:26 18.44 -10.69 C:3 12.46 -11.14 C:1 13.72 -8.95 C:19 20.26 -5.40 C:4 13.72 -11.86 C:5 14.96 -11.14 C:13 18.73 -7.52 C:9 16.22 -8.95 C:17 21.24 -7.52 C:18 19.96 -6.78 C:14 18.73 -8.95 C:10 14.96 -9.67 C:8 17.47 -9.67 38 1 -2 39 2 -1 40 3 -2 42 4 -2 5 30 2 6 27 1 7 30 1 8 31 1 9 32 1 37 10 -1 37 11 -2 41 12 -1 43 13 -2 44 14 -1 15 31 2 16 32 2 17 33 2 18 19 1 18 36 1 19 41 1 20 21 1 20 39 1 21 40 1 22 25 1 22 38 1 23 24 1 23 41 1 24 43 1 25 45 1 26 34 1 26 35 1 27 33 1 28 31 1 34 28 -1 29 32 1 35 29 -1 36 30 -2 45 33 -1 34 37 1 35 44 1 36 42 1 37 38 1 38 44 1 39 42 1 39 43 1 40 44 1 40 45 1 41 42 1 43 45 1', '45 49 H 14.96 -12.08 H 18.73 -6.48 H 16.22 -9.89 H 19.96 -7.84 C 19.76 -2.97 C 19.76 -12.80 C 17.95 -4.65 C 8.84 -11.90 C 11.29 -7.56 C 12.76 -13.12 C 14.54 -13.07 C 21.24 -6.07 C 17.60 -8.13 C 14.96 -8.25 O 10.05 -9.78 O 12.50 -5.46 O 19.72 -10.18 C 21.70 -5.24 C 22.28 -6.54 C 17.47 -6.78 C 16.22 -7.52 C 16.22 -11.86 C 21.24 -8.95 C 19.96 -9.67 C 17.47 -11.14 C 12.46 -9.67 O 18.42 -12.10 O 11.26 -11.86 O 13.72 -7.56 C 19.33 -4.35 C 10.04 -11.18 C 12.50 -6.86 C 18.44 -10.69 C 12.46 -11.14 C 13.72 -8.95 C 20.26 -5.40 C 13.72 -11.86 C 14.96 -11.14 C 18.73 -7.52 C 16.22 -8.95 C 21.24 -7.52 C 19.96 -6.78 C 18.73 -8.95 C 14.96 -9.67 C 17.47 -9.67 38 1 -2 39 2 -1 40 3 -2 42 4 -2 5 30 2 6 27 1 7 30 1 8 31 1 9 32 1 37 10 -1 37 11 -2 41 12 -1 43 13 -2 44 14 -1 15 31 2 16 32 2 17 33 2 18 19 1 18 36 1 19 41 1 20 21 1 20 39 1 21 40 1 22 25 1 22 38 1 23 24 1 23 41 1 24 43 1 25 45 1 26 34 1 26 35 1 27 33 1 28 31 1 34 28 -1 29 32 1 35 29 -1 36 30 -2 45 33 -1 34 37 1 35 44 1 36 42 1 37 38 1 38 44 1 39 42 1 39 43 1 40 44 1 40 45 1 41 42 1 43 45 1', '45 49 H 14.96 -12.08 H 18.73 -6.48 H 16.22 -9.89 H 19.96 -7.84 C:110 19.76 -2.97 C:51 19.76 -12.80 C:19 17.95 -4.65 C:21 8.84 -11.90 C:22 11.29 -7.56 C:16 12.76 -13.12 C:28 14.54 -13.07 C:18 21.24 -6.07 C:16 17.60 -8.13 C:12 14.96 -8.25 O 10.05 -9.78 O 12.50 -5.46 O 19.72 -10.18 C:30 21.70 -5.24 C:40 22.28 -6.54 C:24 17.47 -6.78 C:24 16.22 -7.52 C:20 16.22 -11.86 C:35 21.24 -8.95 C:31 19.96 -9.67 C:30 17.47 -11.14 C:30 12.46 -9.67 O 18.42 -12.10 O 11.26 -11.86 O 13.72 -7.56 C:150 19.33 -4.35 C:181 10.04 -11.18 C:170 12.50 -6.86 C:176 18.44 -10.69 C:76 12.46 -11.14 C:78 13.72 -8.95 C:48 20.26 -5.40 C:38 13.72 -11.86 C:54 14.96 -11.14 C:37 18.73 -7.52 C:52 16.22 -8.95 C:43 21.24 -7.52 C:48 19.96 -6.78 C:43 18.73 -8.95 C:43 14.96 -9.67 C:54 17.47 -9.67 38 1 -2 39 2 -1 40 3 -2 42 4 -2 5 30 2 6 27 1 7 30 1 8 31 1 9 32 1 37 10 -1 37 11 -2 41 12 -1 43 13 -2 44 14 -1 15 31 2 16 32 2 17 33 2 18 19 1 18 36 1 19 41 1 20 21 1 20 39 1 21 40 1 22 25 1 22 38 1 23 24 1 23 41 1 24 43 1 25 45 1 26 34 1 26 35 1 27 33 1 28 31 1 34 28 -1 29 32 1 35 29 -1 36 30 -2 45 33 -1 34 37 1 35 44 1 36 42 1 37 38 1 38 44 1 39 42 1 39 43 1 40 44 1 40 45 1 41 42 1 43 45 1', 'C35H54O6', 570.403, 'C', 'Enc-1183b', 155, '', '', '3', 1, NULL, NULL),
(3355, 'Pygmaeic acid', '1b,3b-Diacetoxy-22a-hydroxylup-20(29)-en-26-oic acid', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([C:26](=O)O)[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[CH2:21][C@H:22](O)[C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[C@H:1](O[C:1001]([CH3:1002])=O)[CH2:2][C@H:3](O[C:3001]([CH3:3002])=O)[C@@:4]5([CH3:24])[CH3:23]', '[H][C@@]45CC[C@]3(C(=O)O)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)C)C[C@H](O)[C@]1(C)CC[C@]23C)[C@@]4(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]5(C)C', '[H][C@@:54]45[CH2:19][CH2:30][C@:54]3([C:181](=O)O)[C@:53]([H])([CH2:24][CH2:24][C@:36]2([H])[C@@:43]1([H])[C@H:48]([C:150](=[CH2:111])[CH3:19])[CH2:41][C@H:78](O)[C@:47]1([CH3:18])[CH2:28][CH2:30][C@:43]23[CH3:16])[C@@:43]4([CH3:12])[C@H:78](O[C:9999]([CH3:9999])=O)[CH2:30][C@H:76](O[C:9999]([CH3:9999])=O)[C@@:38]5([CH3:16])[CH3:28]', '45 49 H 14.25 -15.18 H 18.03 -9.57 H 15.51 -12.99 H 19.28 -10.93 C:29 19.07 -6.06 C:30 17.25 -7.74 C:3002 8.13 -15.00 C:1002 10.58 -10.65 C:24 12.04 -16.21 C:23 13.83 -16.16 C:28 20.56 -9.16 C:27 16.90 -11.22 C:25 14.25 -11.34 O 9.33 -12.88 O 11.79 -8.55 O 19.03 -13.28 O 17.74 -15.20 O 22.98 -9.90 C:12 16.78 -9.87 C:11 15.51 -10.61 C:6 15.51 -14.96 C:16 20.56 -12.05 C:15 19.28 -12.77 C:7 16.78 -14.24 C:2 11.75 -12.77 C:21 21.02 -8.33 O 10.55 -14.96 O 13.00 -10.65 C:20 18.64 -7.44 C:3001 9.33 -14.28 C:1001 11.79 -9.95 C:26 17.74 -13.79 C:22 21.60 -9.63 C:3 11.75 -14.24 C:1 13.00 -12.05 C:19 19.58 -8.49 C:4 13.00 -14.96 C:5 14.25 -14.24 C:13 18.03 -10.61 C:9 15.51 -12.05 C:18 19.28 -9.87 C:17 20.56 -10.61 C:14 18.03 -12.05 C:10 14.25 -12.77 C:8 16.78 -12.77 38 1 -2 39 2 -1 40 3 -2 41 4 -2 5 29 2 6 29 1 7 30 1 8 31 1 37 9 -1 37 10 -2 42 11 -1 43 12 -2 44 13 -1 14 30 2 15 31 2 16 32 2 17 32 1 33 18 -2 19 20 1 19 39 1 20 40 1 21 24 1 21 38 1 22 23 1 22 42 1 23 43 1 24 45 1 25 34 1 25 35 1 26 33 1 26 36 1 27 30 1 34 27 -1 28 31 1 35 28 -1 36 29 -2 45 32 -1 33 42 1 34 37 1 35 44 1 36 41 1 37 38 1 38 44 1 39 41 1 39 43 1 40 44 1 40 45 1 41 42 1 43 45 1', '45 49 H 14.25 -15.18 H 18.03 -9.57 H 15.51 -12.99 H 19.28 -10.93 C 19.07 -6.06 C 17.25 -7.74 C 8.13 -15.00 C 10.58 -10.65 C 12.04 -16.21 C 13.83 -16.16 C 20.56 -9.16 C 16.90 -11.22 C 14.25 -11.34 O 9.33 -12.88 O 11.79 -8.55 O 19.03 -13.28 O 17.74 -15.20 O 22.98 -9.90 C 16.78 -9.87 C 15.51 -10.61 C 15.51 -14.96 C 20.56 -12.05 C 19.28 -12.77 C 16.78 -14.24 C 11.75 -12.77 C 21.02 -8.33 O 10.55 -14.96 O 13.00 -10.65 C 18.64 -7.44 C 9.33 -14.28 C 11.79 -9.95 C 17.74 -13.79 C 21.60 -9.63 C 11.75 -14.24 C 13.00 -12.05 C 19.58 -8.49 C 13.00 -14.96 C 14.25 -14.24 C 18.03 -10.61 C 15.51 -12.05 C 19.28 -9.87 C 20.56 -10.61 C 18.03 -12.05 C 14.25 -12.77 C 16.78 -12.77 38 1 -2 39 2 -1 40 3 -2 41 4 -2 5 29 2 6 29 1 7 30 1 8 31 1 37 9 -1 37 10 -2 42 11 -1 43 12 -2 44 13 -1 14 30 2 15 31 2 16 32 2 17 32 1 33 18 -2 19 20 1 19 39 1 20 40 1 21 24 1 21 38 1 22 23 1 22 42 1 23 43 1 24 45 1 25 34 1 25 35 1 26 33 1 26 36 1 27 30 1 34 27 -1 28 31 1 35 28 -1 36 29 -2 45 32 -1 33 42 1 34 37 1 35 44 1 36 41 1 37 38 1 38 44 1 39 41 1 39 43 1 40 44 1 40 45 1 41 42 1 43 45 1', '45 49 H 14.25 -15.18 H 18.03 -9.57 H 15.51 -12.99 H 19.28 -10.93 C:111 19.07 -6.06 C:19 17.25 -7.74 C 8.13 -15.00 C 10.58 -10.65 C:16 12.04 -16.21 C:28 13.83 -16.16 C:18 20.56 -9.16 C:16 16.90 -11.22 C:12 14.25 -11.34 O 9.33 -12.88 O 11.79 -8.55 O 19.03 -13.28 O 17.74 -15.20 O 22.98 -9.90 C:24 16.78 -9.87 C:24 15.51 -10.61 C:19 15.51 -14.96 C:28 20.56 -12.05 C:30 19.28 -12.77 C:30 16.78 -14.24 C:30 11.75 -12.77 C:41 21.02 -8.33 O 10.55 -14.96 O 13.00 -10.65 C:150 18.64 -7.44 C 9.33 -14.28 C 11.79 -9.95 C:181 17.74 -13.79 C:78 21.60 -9.63 C:76 11.75 -14.24 C:78 13.00 -12.05 C:48 19.58 -8.49 C:38 13.00 -14.96 C:54 14.25 -14.24 C:36 18.03 -10.61 C:53 15.51 -12.05 C:43 19.28 -9.87 C:47 20.56 -10.61 C:43 18.03 -12.05 C:43 14.25 -12.77 C:54 16.78 -12.77 38 1 -2 39 2 -1 40 3 -2 41 4 -2 5 29 2 6 29 1 7 30 1 8 31 1 37 9 -1 37 10 -2 42 11 -1 43 12 -2 44 13 -1 14 30 2 15 31 2 16 32 2 17 32 1 33 18 -2 19 20 1 19 39 1 20 40 1 21 24 1 21 38 1 22 23 1 22 42 1 23 43 1 24 45 1 25 34 1 25 35 1 26 33 1 26 36 1 27 30 1 34 27 -1 28 31 1 35 28 -1 36 29 -2 45 32 -1 33 42 1 34 37 1 35 44 1 36 41 1 37 38 1 38 44 1 39 41 1 39 43 1 40 44 1 40 45 1 41 42 1 43 45 1', 'C34H52O7', 572.391, 'C', 'Enc-1186', 155, '', '', '3', 1, NULL, NULL),
(3356, 'Betulin-3-caffeate', '3b-(3",4"-Dihydroxy-trans-cinnamoyl)oxy-28-hydroxylup-20(29)-ene', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]46[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[CH2:21][CH2:22][C@:17]1([CH2:28]O)[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O[C:3001](=O)[CH:3002]=[CH:3003][c:3004]5[cH:3009][cH:3008][c:3007](O)[c:3006](O)[cH:3005]5)[C@:4]6([CH3:23])[CH3:24]', '[H][C@@]46CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(CO)CC[C@]23C)[C@@]4(C)CC[C@H](OC(=O)C=Cc5ccc(O)c(O)c5)[C@]6(C)C', '[H][C@@:55]46[CH2:18][CH2:34][C@:41]3([CH3:16])[C@:50]([H])([CH2:21][CH2:25][C@:37]2([H])[C@@:49]1([H])[C@H:48]([C:150](=[CH2:110])[CH3:19])[CH2:30][CH2:34][C@:46]1([CH2:61]O)[CH2:30][CH2:27][C@:43]23[CH3:15])[C@@:37]4([CH3:16])[CH2:38][CH2:24][C@H:81](O[C:168](=O)[CH:116]=[CH:144][c:128]5[cH:122][cH:114][c:146](O)[c:144](O)[cH:115]5)[C@:38]6([CH3:28])[CH3:17]', '48 53 H 16.69 -13.66 H 20.45 -8.06 H 17.95 -11.48 H 21.71 -9.42 C:29 21.50 -4.55 C:30 19.67 -6.22 C:23 16.27 -14.64 C:24 14.47 -14.69 C:25 16.69 -9.83 C:27 20.45 -11.99 C:26 19.20 -9.83 O 11.76 -11.37 O 25.40 -9.11 O 5.77 -17.77 O 5.73 -14.97 C:3002 10.56 -13.49 C:3003 10.58 -14.89 C:3009 9.40 -17.01 C:3008 8.20 -17.73 C:3005 8.16 -14.93 C:28 24.19 -9.80 C:2 14.18 -11.26 C:21 23.44 -6.81 C:12 19.20 -8.36 C:11 17.95 -9.10 C:6 17.95 -13.45 C:1 15.43 -10.54 C:22 24.02 -8.12 C:7 19.20 -12.73 C:15 21.71 -11.26 C:16 22.98 -10.54 O 12.98 -13.45 C:20 21.06 -5.92 C:3001 11.76 -12.77 C:3004 9.40 -15.61 C:3007 6.97 -17.05 C:3006 6.95 -15.65 C:3 14.18 -12.73 C:19 22.01 -6.97 C:4 15.43 -13.45 C:5 16.69 -12.73 C:13 20.45 -9.10 C:9 17.95 -10.54 C:18 21.71 -8.36 C:10 16.69 -11.26 C:14 20.45 -10.54 C:8 19.20 -11.26 C:17 22.98 -9.10 41 1 -2 42 2 -1 43 3 -2 44 4 -2 5 33 2 6 33 1 40 7 -2 40 8 -1 45 9 -1 46 10 -2 47 11 -1 12 34 2 13 21 1 14 36 1 15 37 1 16 17 2 16 34 1 17 35 1 18 19 2 18 35 1 19 36 1 20 35 2 20 37 1 48 21 -1 22 27 1 22 38 1 23 28 1 23 39 1 24 25 1 24 42 1 25 43 1 26 29 1 26 41 1 27 45 1 28 48 1 29 47 1 30 31 1 30 46 1 31 48 1 32 34 1 38 32 -1 39 33 -2 36 37 2 38 40 1 39 44 1 40 41 1 41 45 1 42 44 1 42 46 1 43 45 1 43 47 1 44 48 1 46 47 1', '48 53 H 16.69 -13.66 H 20.45 -8.06 H 17.95 -11.48 H 21.71 -9.42 C 21.50 -4.55 C 19.67 -6.22 C 16.27 -14.64 C 14.47 -14.69 C 16.69 -9.83 C 20.45 -11.99 C 19.20 -9.83 O 11.76 -11.37 O 25.40 -9.11 O 5.77 -17.77 O 5.73 -14.97 C 10.56 -13.49 C 10.58 -14.89 C 9.40 -17.01 C 8.20 -17.73 C 8.16 -14.93 C 24.19 -9.80 C 14.18 -11.26 C 23.44 -6.81 C 19.20 -8.36 C 17.95 -9.10 C 17.95 -13.45 C 15.43 -10.54 C 24.02 -8.12 C 19.20 -12.73 C 21.71 -11.26 C 22.98 -10.54 O 12.98 -13.45 C 21.06 -5.92 C 11.76 -12.77 C 9.40 -15.61 C 6.97 -17.05 C 6.95 -15.65 C 14.18 -12.73 C 22.01 -6.97 C 15.43 -13.45 C 16.69 -12.73 C 20.45 -9.10 C 17.95 -10.54 C 21.71 -8.36 C 16.69 -11.26 C 20.45 -10.54 C 19.20 -11.26 C 22.98 -9.10 41 1 -2 42 2 -1 43 3 -2 44 4 -2 5 33 2 6 33 1 40 7 -2 40 8 -1 45 9 -1 46 10 -2 47 11 -1 12 34 2 13 21 1 14 36 1 15 37 1 16 17 2 16 34 1 17 35 1 18 19 2 18 35 1 19 36 1 20 35 2 20 37 1 48 21 -1 22 27 1 22 38 1 23 28 1 23 39 1 24 25 1 24 42 1 25 43 1 26 29 1 26 41 1 27 45 1 28 48 1 29 47 1 30 31 1 30 46 1 31 48 1 32 34 1 38 32 -1 39 33 -2 36 37 2 38 40 1 39 44 1 40 41 1 41 45 1 42 44 1 42 46 1 43 45 1 43 47 1 44 48 1 46 47 1', '48 53 H 16.69 -13.66 H 20.45 -8.06 H 17.95 -11.48 H 21.71 -9.42 C:110 21.50 -4.55 C:19 19.67 -6.22 C:28 16.27 -14.64 C:17 14.47 -14.69 C:16 16.69 -9.83 C:15 20.45 -11.99 C:16 19.20 -9.83 O 11.76 -11.37 O 25.40 -9.11 O 5.77 -17.77 O 5.73 -14.97 C:116 10.56 -13.49 C:144 10.58 -14.89 C:122 9.40 -17.01 C:114 8.20 -17.73 C:115 8.16 -14.93 C:61 24.19 -9.80 C:24 14.18 -11.26 C:30 23.44 -6.81 C:25 19.20 -8.36 C:21 17.95 -9.10 C:18 17.95 -13.45 C:38 15.43 -10.54 C:34 24.02 -8.12 C:34 19.20 -12.73 C:27 21.71 -11.26 C:30 22.98 -10.54 O 12.98 -13.45 C:150 21.06 -5.92 C:168 11.76 -12.77 C:128 9.40 -15.61 C:146 6.97 -17.05 C:144 6.95 -15.65 C:81 14.18 -12.73 C:48 22.01 -6.97 C:38 15.43 -13.45 C:55 16.69 -12.73 C:37 20.45 -9.10 C:50 17.95 -10.54 C:49 21.71 -8.36 C:37 16.69 -11.26 C:43 20.45 -10.54 C:41 19.20 -11.26 C:46 22.98 -9.10 41 1 -2 42 2 -1 43 3 -2 44 4 -2 5 33 2 6 33 1 40 7 -2 40 8 -1 45 9 -1 46 10 -2 47 11 -1 12 34 2 13 21 1 14 36 1 15 37 1 16 17 2 16 34 1 17 35 1 18 19 2 18 35 1 19 36 1 20 35 2 20 37 1 48 21 -1 22 27 1 22 38 1 23 28 1 23 39 1 24 25 1 24 42 1 25 43 1 26 29 1 26 41 1 27 45 1 28 48 1 29 47 1 30 31 1 30 46 1 31 48 1 32 34 1 38 32 -1 39 33 -2 36 37 2 38 40 1 39 44 1 40 41 1 41 45 1 42 44 1 42 46 1 43 45 1 43 47 1 44 48 1 46 47 1', 'C39H56O5', 604.446, 'C', 'Enc-1187', 1771, '', '', '3', 1, NULL, NULL),
(3357, 'Betulin-3-caffeate dimethyl ether', '3b-(3",4"-Dihydroxy-trans-cinnamoyl)oxy-28-hydroxylup-20(29)-ene dimethyl ether', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]46[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[CH2:21][CH2:22][C@:17]1([CH2:28]O)[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O[C:3001](=O)[CH:3002]=[CH:3003][c:3004]5[cH:3009][cH:3008][c:3007](O[CH3:3701])[c:3006](O[CH3:3601])[cH:3005]5)[C@@:4]6([CH3:24])[CH3:23]', '[H][C@@]46CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(CO)CC[C@]23C)[C@@]4(C)CC[C@H](OC(=O)C=Cc5ccc(OC)c(OC)c5)[C@@]6(C)C', '[H][C@@:55]46[CH2:18][CH2:34][C@:41]3([CH3:16])[C@:50]([H])([CH2:21][CH2:25][C@:37]2([H])[C@@:49]1([H])[C@H:48]([C:150](=[CH2:110])[CH3:19])[CH2:30][CH2:34][C@:48]1([CH2:61]O)[CH2:29][CH2:27][C@:43]23[CH3:15])[C@@:37]4([CH3:16])[CH2:38][CH2:24][C@H:81](O[C:167](=O)[CH:117]=[CH:144][c:128]5[cH:122][cH:110][c:151](O[CH3:56])[c:149](O[CH3:56])[cH:111]5)[C@@:38]6([CH3:17])[CH3:28]', '50 55 H 17.26 -13.66 H 21.02 -8.06 H 18.52 -11.48 H 22.28 -9.42 C:29 22.07 -4.55 C:3701 5.12 -17.09 C:3601 6.28 -13.57 C:30 20.24 -6.22 C:24 15.04 -14.69 C:23 16.84 -14.64 C:25 17.26 -9.83 C:27 21.02 -11.99 C:26 19.77 -9.83 O 12.34 -11.37 O 25.97 -9.11 C:3002 11.14 -13.49 C:3003 11.14 -14.89 C:3009 9.98 -17.01 C:3008 8.78 -17.73 C:3005 8.74 -14.93 C:28 24.76 -9.80 C:2 14.75 -11.26 C:21 24.01 -6.81 C:12 19.77 -8.36 C:11 18.52 -9.10 C:6 18.52 -13.45 C:1 16.00 -10.54 C:22 24.59 -8.12 C:7 19.77 -12.73 C:15 22.28 -11.26 C:16 23.55 -10.54 O 6.34 -17.77 O 6.28 -14.97 O 13.56 -13.45 C:20 21.63 -5.92 C:3001 12.34 -12.77 C:3004 9.98 -15.61 C:3007 7.53 -17.05 C:3006 7.53 -15.65 C:3 14.75 -12.73 C:19 22.58 -6.97 C:4 16.00 -13.45 C:5 17.26 -12.73 C:13 21.02 -9.10 C:9 18.52 -10.54 C:18 22.28 -8.36 C:10 17.26 -11.26 C:14 21.02 -10.54 C:8 19.77 -11.26 C:17 23.55 -9.10 43 1 -2 44 2 -1 45 3 -2 46 4 -2 5 35 2 6 32 1 7 33 1 8 35 1 42 9 -1 42 10 -2 47 11 -1 48 12 -2 49 13 -1 14 36 2 15 21 1 16 17 2 16 36 1 17 37 1 18 19 2 18 37 1 19 38 1 20 37 2 20 39 1 50 21 -1 22 27 1 22 40 1 23 28 1 23 41 1 24 25 1 24 44 1 25 45 1 26 29 1 26 43 1 27 47 1 28 50 1 29 49 1 30 31 1 30 48 1 31 50 1 32 38 1 33 39 1 34 36 1 40 34 -1 41 35 -2 38 39 2 40 42 1 41 46 1 42 43 1 43 47 1 44 46 1 44 48 1 45 47 1 45 49 1 46 50 1 48 49 1', '50 55 H 17.26 -13.66 H 21.02 -8.06 H 18.52 -11.48 H 22.28 -9.42 C 22.07 -4.55 C 5.12 -17.09 C 6.28 -13.57 C 20.24 -6.22 C 15.04 -14.69 C 16.84 -14.64 C 17.26 -9.83 C 21.02 -11.99 C 19.77 -9.83 O 12.34 -11.37 O 25.97 -9.11 C 11.14 -13.49 C 11.14 -14.89 C 9.98 -17.01 C 8.78 -17.73 C 8.74 -14.93 C 24.76 -9.80 C 14.75 -11.26 C 24.01 -6.81 C 19.77 -8.36 C 18.52 -9.10 C 18.52 -13.45 C 16.00 -10.54 C 24.59 -8.12 C 19.77 -12.73 C 22.28 -11.26 C 23.55 -10.54 O 6.34 -17.77 O 6.28 -14.97 O 13.56 -13.45 C 21.63 -5.92 C 12.34 -12.77 C 9.98 -15.61 C 7.53 -17.05 C 7.53 -15.65 C 14.75 -12.73 C 22.58 -6.97 C 16.00 -13.45 C 17.26 -12.73 C 21.02 -9.10 C 18.52 -10.54 C 22.28 -8.36 C 17.26 -11.26 C 21.02 -10.54 C 19.77 -11.26 C 23.55 -9.10 43 1 -2 44 2 -1 45 3 -2 46 4 -2 5 35 2 6 32 1 7 33 1 8 35 1 42 9 -1 42 10 -2 47 11 -1 48 12 -2 49 13 -1 14 36 2 15 21 1 16 17 2 16 36 1 17 37 1 18 19 2 18 37 1 19 38 1 20 37 2 20 39 1 50 21 -1 22 27 1 22 40 1 23 28 1 23 41 1 24 25 1 24 44 1 25 45 1 26 29 1 26 43 1 27 47 1 28 50 1 29 49 1 30 31 1 30 48 1 31 50 1 32 38 1 33 39 1 34 36 1 40 34 -1 41 35 -2 38 39 2 40 42 1 41 46 1 42 43 1 43 47 1 44 46 1 44 48 1 45 47 1 45 49 1 46 50 1 48 49 1', '50 55 H 17.26 -13.66 H 21.02 -8.06 H 18.52 -11.48 H 22.28 -9.42 C:110 22.07 -4.55 C:56 5.12 -17.09 C:56 6.28 -13.57 C:19 20.24 -6.22 C:17 15.04 -14.69 C:28 16.84 -14.64 C:16 17.26 -9.83 C:15 21.02 -11.99 C:16 19.77 -9.83 O 12.34 -11.37 O 25.97 -9.11 C:117 11.14 -13.49 C:144 11.14 -14.89 C:122 9.98 -17.01 C:110 8.78 -17.73 C:111 8.74 -14.93 C:61 24.76 -9.80 C:24 14.75 -11.26 C:30 24.01 -6.81 C:25 19.77 -8.36 C:21 18.52 -9.10 C:18 18.52 -13.45 C:38 16.00 -10.54 C:34 24.59 -8.12 C:34 19.77 -12.73 C:27 22.28 -11.26 C:29 23.55 -10.54 O 6.34 -17.77 O 6.28 -14.97 O 13.56 -13.45 C:150 21.63 -5.92 C:167 12.34 -12.77 C:128 9.98 -15.61 C:151 7.53 -17.05 C:149 7.53 -15.65 C:81 14.75 -12.73 C:48 22.58 -6.97 C:38 16.00 -13.45 C:55 17.26 -12.73 C:37 21.02 -9.10 C:50 18.52 -10.54 C:49 22.28 -8.36 C:37 17.26 -11.26 C:43 21.02 -10.54 C:41 19.77 -11.26 C:48 23.55 -9.10 43 1 -2 44 2 -1 45 3 -2 46 4 -2 5 35 2 6 32 1 7 33 1 8 35 1 42 9 -1 42 10 -2 47 11 -1 48 12 -2 49 13 -1 14 36 2 15 21 1 16 17 2 16 36 1 17 37 1 18 19 2 18 37 1 19 38 1 20 37 2 20 39 1 50 21 -1 22 27 1 22 40 1 23 28 1 23 41 1 24 25 1 24 44 1 25 45 1 26 29 1 26 43 1 27 47 1 28 50 1 29 49 1 30 31 1 30 48 1 31 50 1 32 38 1 33 39 1 34 36 1 40 34 -1 41 35 -2 38 39 2 40 42 1 41 46 1 42 43 1 43 47 1 44 46 1 44 48 1 45 47 1 45 49 1 46 50 1 48 49 1', 'C41H60O5', 632.467, 'C', 'Enc-1187b', 1771, '', '', '3', 1, NULL, NULL),
(3358, 'Betulin-3-caffeate triacetate', '3b-(3",4"-Diacetoxy-trans-cinnamoyl)oxy-28-acetoxylup-20(29)-ene', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]46[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[CH2:21][CH2:22][C@:17]1([CH2:28]O[C:28001]([CH3:28002])=O)[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O[C:3001](=O)[CH:3002]=[CH:3003][c:3004]5[cH:3009][cH:3008][c:3007](O[C:3701]([CH3:3702])=O)[c:3006](O[C:3601]([CH3:3602])=O)[cH:3005]5)[C@@:4]6([CH3:24])[CH3:23]', '[H][C@@]46CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(COC(C)=O)CC[C@]23C)[C@@]4(C)CC[C@H](OC(=O)C=Cc5ccc(OC(C)=O)c(OC(C)=O)c5)[C@@]6(C)C', '[H][C@@:55]46[CH2:18][CH2:34][C@:41]3([CH3:16])[C@:50]([H])([CH2:21][CH2:25][C@:37]2([H])[C@@:49]1([H])[C@H:48]([C:150](=[CH2:110])[CH3:19])[CH2:30][CH2:34][C@:46]1([CH2:63]O[C:168]([CH3:20])=O)[CH2:30][CH2:27][C@:43]23[CH3:15])[C@@:37]4([CH3:16])[CH2:38][CH2:24][C@H:81](O[C:166](=O)[CH:120]=[CH:142][c:133]5[cH:126][cH:124][c:143](O[C:168]([CH3:20])=O)[c:142](O[C:171]([CH3:21])=O)[cH:123]5)[C@@:38]6([CH3:17])[CH3:28]', '57 62 H 16.69 -13.60 H 20.44 -8.00 H 17.95 -11.42 H 21.70 -9.36 C:29 21.49 -4.49 C:30 19.66 -6.16 C:28002 26.60 -11.16 C:3702 3.35 -17.76 C:3602 4.49 -12.83 C:24 14.47 -14.63 C:23 16.27 -14.58 C:25 16.69 -9.77 C:27 20.44 -11.93 C:26 19.19 -9.77 O 27.83 -9.06 O 4.52 -15.63 O 6.91 -12.79 O 11.76 -11.31 C:3002 10.56 -13.43 C:3003 10.56 -14.83 C:3009 9.40 -16.96 C:3008 8.20 -17.68 C:3005 8.16 -14.87 C:2 14.18 -11.20 C:21 23.44 -6.75 C:12 19.19 -8.30 C:11 17.95 -9.04 C:6 17.95 -13.39 C:1 15.43 -10.48 C:22 24.02 -8.06 C:7 19.19 -12.67 C:15 21.70 -11.20 C:16 22.98 -10.48 C:28 24.19 -9.74 O 25.40 -9.05 O 5.77 -17.72 O 5.73 -14.91 O 12.98 -13.39 C:20 21.05 -5.86 C:28001 26.61 -9.76 C:3701 4.55 -17.04 C:3601 5.71 -13.51 C:3001 11.76 -12.71 C:3004 9.38 -15.55 C:3007 6.97 -17.00 C:3006 6.97 -15.59 C:3 14.18 -12.67 C:19 22.00 -6.91 C:4 15.43 -13.39 C:5 16.69 -12.67 C:13 20.44 -9.04 C:9 17.95 -10.48 C:18 21.70 -8.30 C:10 16.69 -11.20 C:14 20.44 -10.48 C:8 19.19 -11.20 C:17 22.98 -9.04 50 1 -2 51 2 -1 52 3 -2 53 4 -2 5 39 2 6 39 1 7 40 1 8 41 1 9 42 1 49 10 -1 49 11 -2 54 12 -1 55 13 -2 56 14 -1 15 40 2 16 41 2 17 42 2 18 43 2 19 20 2 19 43 1 20 44 1 21 22 2 21 44 1 22 45 1 23 44 2 23 46 1 24 29 1 24 47 1 25 30 1 25 48 1 26 27 1 26 51 1 27 52 1 28 31 1 28 50 1 29 54 1 30 57 1 31 56 1 32 33 1 32 55 1 33 57 1 34 35 1 57 34 -1 35 40 1 36 41 1 36 45 1 37 42 1 37 46 1 38 43 1 47 38 -1 48 39 -2 45 46 2 47 49 1 48 53 1 49 50 1 50 54 1 51 53 1 51 55 1 52 54 1 52 56 1 53 57 1 55 56 1', '57 62 H 16.69 -13.60 H 20.44 -8.00 H 17.95 -11.42 H 21.70 -9.36 C 21.49 -4.49 C 19.66 -6.16 C 26.60 -11.16 C 3.35 -17.76 C 4.49 -12.83 C 14.47 -14.63 C 16.27 -14.58 C 16.69 -9.77 C 20.44 -11.93 C 19.19 -9.77 O 27.83 -9.06 O 4.52 -15.63 O 6.91 -12.79 O 11.76 -11.31 C 10.56 -13.43 C 10.56 -14.83 C 9.40 -16.96 C 8.20 -17.68 C 8.16 -14.87 C 14.18 -11.20 C 23.44 -6.75 C 19.19 -8.30 C 17.95 -9.04 C 17.95 -13.39 C 15.43 -10.48 C 24.02 -8.06 C 19.19 -12.67 C 21.70 -11.20 C 22.98 -10.48 C 24.19 -9.74 O 25.40 -9.05 O 5.77 -17.72 O 5.73 -14.91 O 12.98 -13.39 C 21.05 -5.86 C 26.61 -9.76 C 4.55 -17.04 C 5.71 -13.51 C 11.76 -12.71 C 9.38 -15.55 C 6.97 -17.00 C 6.97 -15.59 C 14.18 -12.67 C 22.00 -6.91 C 15.43 -13.39 C 16.69 -12.67 C 20.44 -9.04 C 17.95 -10.48 C 21.70 -8.30 C 16.69 -11.20 C 20.44 -10.48 C 19.19 -11.20 C 22.98 -9.04 50 1 -2 51 2 -1 52 3 -2 53 4 -2 5 39 2 6 39 1 7 40 1 8 41 1 9 42 1 49 10 -1 49 11 -2 54 12 -1 55 13 -2 56 14 -1 15 40 2 16 41 2 17 42 2 18 43 2 19 20 2 19 43 1 20 44 1 21 22 2 21 44 1 22 45 1 23 44 2 23 46 1 24 29 1 24 47 1 25 30 1 25 48 1 26 27 1 26 51 1 27 52 1 28 31 1 28 50 1 29 54 1 30 57 1 31 56 1 32 33 1 32 55 1 33 57 1 34 35 1 57 34 -1 35 40 1 36 41 1 36 45 1 37 42 1 37 46 1 38 43 1 47 38 -1 48 39 -2 45 46 2 47 49 1 48 53 1 49 50 1 50 54 1 51 53 1 51 55 1 52 54 1 52 56 1 53 57 1 55 56 1', '57 62 H 16.69 -13.60 H 20.44 -8.00 H 17.95 -11.42 H 21.70 -9.36 C:110 21.49 -4.49 C:19 19.66 -6.16 C:20 26.60 -11.16 C:20 3.35 -17.76 C:21 4.49 -12.83 C:17 14.47 -14.63 C:28 16.27 -14.58 C:16 16.69 -9.77 C:15 20.44 -11.93 C:16 19.19 -9.77 O 27.83 -9.06 O 4.52 -15.63 O 6.91 -12.79 O 11.76 -11.31 C:120 10.56 -13.43 C:142 10.56 -14.83 C:126 9.40 -16.96 C:124 8.20 -17.68 C:123 8.16 -14.87 C:24 14.18 -11.20 C:30 23.44 -6.75 C:25 19.19 -8.30 C:21 17.95 -9.04 C:18 17.95 -13.39 C:38 15.43 -10.48 C:34 24.02 -8.06 C:34 19.19 -12.67 C:27 21.70 -11.20 C:30 22.98 -10.48 C:63 24.19 -9.74 O 25.40 -9.05 O 5.77 -17.72 O 5.73 -14.91 O 12.98 -13.39 C:150 21.05 -5.86 C:168 26.61 -9.76 C:168 4.55 -17.04 C:171 5.71 -13.51 C:166 11.76 -12.71 C:133 9.38 -15.55 C:143 6.97 -17.00 C:142 6.97 -15.59 C:81 14.18 -12.67 C:48 22.00 -6.91 C:38 15.43 -13.39 C:55 16.69 -12.67 C:37 20.44 -9.04 C:50 17.95 -10.48 C:49 21.70 -8.30 C:37 16.69 -11.20 C:43 20.44 -10.48 C:41 19.19 -11.20 C:46 22.98 -9.04 50 1 -2 51 2 -1 52 3 -2 53 4 -2 5 39 2 6 39 1 7 40 1 8 41 1 9 42 1 49 10 -1 49 11 -2 54 12 -1 55 13 -2 56 14 -1 15 40 2 16 41 2 17 42 2 18 43 2 19 20 2 19 43 1 20 44 1 21 22 2 21 44 1 22 45 1 23 44 2 23 46 1 24 29 1 24 47 1 25 30 1 25 48 1 26 27 1 26 51 1 27 52 1 28 31 1 28 50 1 29 54 1 30 57 1 31 56 1 32 33 1 32 55 1 33 57 1 34 35 1 57 34 -1 35 40 1 36 41 1 36 45 1 37 42 1 37 46 1 38 43 1 47 38 -1 48 39 -2 45 46 2 47 49 1 48 53 1 49 50 1 50 54 1 51 53 1 51 55 1 52 54 1 52 56 1 53 57 1 55 56 1', 'C45H62O8', 730.508, 'C', 'Enc-1187c', 1771, '', '', '3', 1, NULL, NULL),
(3359, 'Querspicatin-a', '3b-(3",4"-Dihydroxy-trans-cinnamoyl)oxy-9a-hydroxy-7-oxolup-20(29)-ene', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]46[CH2:6][C:7](=O)[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:19]([C:20](=[CH2:29])[CH3:30])[C@:18]1([H])[C@@:13]2([H])[CH2:12][CH2:11][C@:9]3(O)[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O[C:3001](=O)[CH:3002]=[CH:3003][c:3004]5[cH:3009][cH:3008][c:3007](O)[c:3006](O)[cH:3005]5)[C@:4]6([CH3:23])[CH3:24]', '[H][C@@]46CC(=O)[C@@]3(C)[C@]2(C)CC[C@@]1(C)CC[C@@H](C(=C)C)[C@]1([H])[C@@]2([H])CC[C@]3(O)[C@@]4(C)CC[C@H](OC(=O)C=Cc5ccc(O)c(O)c5)[C@]6(C)C', '[H][C@@:56]46[CH2:33][C:210](=O)[C@@:57]3([CH3:17])[C@:43]2([CH3:15])[CH2:27][CH2:35][C@@:42]1([CH3:17])[CH2:39][CH2:31][C@@H:48]([C:152](=[CH2:110])[CH3:20])[C@:50]1([H])[C@@:38]2([H])[CH2:25][CH2:22][C@:70]3(O)[C@@:38]4([CH3:17])[CH2:39][CH2:28][C@H:81](O[C:167](=O)[CH:116]=[CH:145][c:128]5[cH:122][cH:116][c:147](O)[c:146](O)[cH:116]5)[C@:39]6([CH3:29])[CH3:15]', '48 53 H 17.33 -13.66 H 21.07 -8.10 H 22.32 -9.45 C:29 22.11 -4.60 C:30 20.29 -6.27 C:23 16.91 -14.64 C:24 15.12 -14.68 C:28 23.58 -7.73 C:27 21.07 -12.00 C:25 17.33 -9.85 C:26 19.82 -9.85 O 12.43 -11.38 O 21.02 -13.45 O 6.47 -17.75 O 6.43 -14.96 O 18.58 -11.95 C:3002 11.25 -13.49 C:3003 11.25 -14.88 C:3009 10.05 -16.99 C:3008 8.88 -17.71 C:3005 8.84 -14.92 C:2 14.84 -11.28 C:21 24.04 -6.85 C:22 24.61 -8.16 C:12 19.82 -8.39 C:1 16.08 -10.56 C:16 23.58 -10.56 C:15 22.32 -11.28 C:11 18.58 -9.13 C:6 18.58 -13.45 O 13.64 -13.45 C:20 21.67 -5.97 C:3001 12.42 -12.78 C:7 19.82 -12.74 C:3004 10.05 -15.60 C:3007 7.64 -17.03 C:3006 7.64 -15.64 C:3 14.84 -12.74 C:19 22.62 -7.01 C:4 16.08 -13.45 C:5 17.33 -12.74 C:13 21.07 -9.13 C:17 23.58 -9.13 C:18 22.32 -8.39 C:14 21.07 -10.56 C:10 17.33 -11.28 C:8 19.82 -11.28 C:9 18.58 -10.56 41 1 -2 42 2 -1 44 3 -2 4 32 2 5 32 1 40 6 -2 40 7 -1 43 8 -1 45 9 -2 46 10 -1 47 11 -1 12 33 2 13 34 2 14 36 1 15 37 1 48 16 -2 17 18 2 17 33 1 18 35 1 19 20 2 19 35 1 20 36 1 21 35 2 21 37 1 22 26 1 22 38 1 23 24 1 23 39 1 24 43 1 25 29 1 25 42 1 26 46 1 27 28 1 27 43 1 28 45 1 29 48 1 30 34 1 30 41 1 31 33 1 38 31 -1 39 32 -2 34 47 1 36 37 2 38 40 1 39 44 1 40 41 1 41 46 1 42 44 1 42 45 1 43 44 1 45 47 1 46 48 1 47 48 1', '48 53 H 17.33 -13.66 H 21.07 -8.10 H 22.32 -9.45 C 22.11 -4.60 C 20.29 -6.27 C 16.91 -14.64 C 15.12 -14.68 C 23.58 -7.73 C 21.07 -12.00 C 17.33 -9.85 C 19.82 -9.85 O 12.43 -11.38 O 21.02 -13.45 O 6.47 -17.75 O 6.43 -14.96 O 18.58 -11.95 C 11.25 -13.49 C 11.25 -14.88 C 10.05 -16.99 C 8.88 -17.71 C 8.84 -14.92 C 14.84 -11.28 C 24.04 -6.85 C 24.61 -8.16 C 19.82 -8.39 C 16.08 -10.56 C 23.58 -10.56 C 22.32 -11.28 C 18.58 -9.13 C 18.58 -13.45 O 13.64 -13.45 C 21.67 -5.97 C 12.42 -12.78 C 19.82 -12.74 C 10.05 -15.60 C 7.64 -17.03 C 7.64 -15.64 C 14.84 -12.74 C 22.62 -7.01 C 16.08 -13.45 C 17.33 -12.74 C 21.07 -9.13 C 23.58 -9.13 C 22.32 -8.39 C 21.07 -10.56 C 17.33 -11.28 C 19.82 -11.28 C 18.58 -10.56 41 1 -2 42 2 -1 44 3 -2 4 32 2 5 32 1 40 6 -2 40 7 -1 43 8 -1 45 9 -2 46 10 -1 47 11 -1 12 33 2 13 34 2 14 36 1 15 37 1 48 16 -2 17 18 2 17 33 1 18 35 1 19 20 2 19 35 1 20 36 1 21 35 2 21 37 1 22 26 1 22 38 1 23 24 1 23 39 1 24 43 1 25 29 1 25 42 1 26 46 1 27 28 1 27 43 1 28 45 1 29 48 1 30 34 1 30 41 1 31 33 1 38 31 -1 39 32 -2 34 47 1 36 37 2 38 40 1 39 44 1 40 41 1 41 46 1 42 44 1 42 45 1 43 44 1 45 47 1 46 48 1 47 48 1', '48 53 H 17.33 -13.66 H 21.07 -8.10 H 22.32 -9.45 C:110 22.11 -4.60 C:20 20.29 -6.27 C:29 16.91 -14.64 C:15 15.12 -14.68 C:17 23.58 -7.73 C:15 21.07 -12.00 C:17 17.33 -9.85 C:17 19.82 -9.85 O 12.43 -11.38 O 21.02 -13.45 O 6.47 -17.75 O 6.43 -14.96 O 18.58 -11.95 C:116 11.25 -13.49 C:145 11.25 -14.88 C:122 10.05 -16.99 C:116 8.88 -17.71 C:116 8.84 -14.92 C:28 14.84 -11.28 C:31 24.04 -6.85 C:39 24.61 -8.16 C:25 19.82 -8.39 C:39 16.08 -10.56 C:35 23.58 -10.56 C:27 22.32 -11.28 C:22 18.58 -9.13 C:33 18.58 -13.45 O 13.64 -13.45 C:152 21.67 -5.97 C:167 12.42 -12.78 C:210 19.82 -12.74 C:128 10.05 -15.60 C:147 7.64 -17.03 C:146 7.64 -15.64 C:81 14.84 -12.74 C:48 22.62 -7.01 C:39 16.08 -13.45 C:56 17.33 -12.74 C:38 21.07 -9.13 C:42 23.58 -9.13 C:50 22.32 -8.39 C:43 21.07 -10.56 C:38 17.33 -11.28 C:57 19.82 -11.28 C:70 18.58 -10.56 41 1 -2 42 2 -1 44 3 -2 4 32 2 5 32 1 40 6 -2 40 7 -1 43 8 -1 45 9 -2 46 10 -1 47 11 -1 12 33 2 13 34 2 14 36 1 15 37 1 48 16 -2 17 18 2 17 33 1 18 35 1 19 20 2 19 35 1 20 36 1 21 35 2 21 37 1 22 26 1 22 38 1 23 24 1 23 39 1 24 43 1 25 29 1 25 42 1 26 46 1 27 28 1 27 43 1 28 45 1 29 48 1 30 34 1 30 41 1 31 33 1 38 31 -1 39 32 -2 34 47 1 36 37 2 38 40 1 39 44 1 40 41 1 41 46 1 42 44 1 42 45 1 43 44 1 45 47 1 46 48 1 47 48 1', 'C39H54O6', 618.438, 'A', 'Enc-1195', 2198, '', '', '3', 1, NULL, NULL),
(3360, '3b,20,28-triacetoxylupane caffeate ', '3b-(3",4",28-Triacetoxy-trans-cinnamoyl)oxy-20-hydroxylupane ', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]46[CH2:6][CH2:7][C@:8]1([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@@:13]2([H])[C@@:14]1([CH3:27])[CH2:15][CH2:16][C@@:17]3([CH2:28]O[C:28001]([CH3:28002])=O)[CH2:22][CH2:21][C@@H:19]([C:20]([CH3:29])([CH3:30])O)[C@:18]23[H])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O[C:3001](=O)[CH:3002]=[CH:3003][c:3004]5[cH:3009][cH:3008][c:3007](O[C:3701]([CH3:3702])=O)[c:3006](O[C:3601]([CH3:3602])=O)[cH:3005]5)[C@@:4]6([CH3:24])[CH3:23]', '[H][C@@]46CC[C@]1(C)[C@]([H])(CC[C@@]2([H])[C@@]1(C)CC[C@@]3(COC(C)=O)CC[C@@H](C(C)(C)O)[C@]23[H])[C@@]4(C)CC[C@H](OC(=O)C=Cc5ccc(OC(C)=O)c(OC(C)=O)c5)[C@@]6(C)C', '[H][C@@:55]46[CH2:18][CH2:34][C@:42]1([CH3:16])[C@:50]([H])([CH2:21][CH2:29][C@@:37]2([H])[C@@:43]1([CH3:15])[CH2:27][CH2:30][C@@:48]3([CH2:63]O[C:167]([CH3:20])=O)[CH2:34][CH2:28][C@@H:50]([C:73]([CH3:25])([CH3:32])O)[C@:49]23[H])[C@@:37]4([CH3:16])[CH2:38][CH2:24][C@H:81](O[C:168](=O)[CH:120]=[CH:142][c:133]5[cH:126][cH:122][c:143](O[C:166]([CH3:20])=O)[c:142](O[C:171]([CH3:21])=O)[cH:124]5)[C@@:38]6([CH3:17])[CH3:28]', '58 63 H 16.69 -13.60 H 17.95 -11.42 H 20.44 -8.00 H 21.70 -9.36 C:28002 26.60 -11.16 C:3702 3.35 -17.76 C:3602 4.49 -12.83 C:29 21.49 -4.49 C:30 19.66 -6.16 C:24 14.47 -14.63 C:23 16.27 -14.58 C:25 16.69 -9.77 C:26 19.19 -9.77 C:27 20.44 -11.93 O 27.83 -9.06 O 4.52 -15.63 O 6.91 -12.79 O 11.76 -11.31 O 20.11 -4.82 C:3002 10.56 -13.43 C:3003 10.56 -14.83 C:3009 9.40 -16.96 C:3008 8.20 -17.68 C:3005 8.16 -14.87 C:2 14.18 -11.20 C:21 23.43 -6.75 C:11 17.95 -9.04 C:12 19.19 -8.30 C:6 17.95 -13.39 C:1 15.43 -10.48 C:22 24.01 -8.06 C:7 19.19 -12.67 C:15 21.70 -11.20 C:16 22.97 -10.48 C:28 24.18 -9.74 O 25.40 -9.05 O 5.77 -17.72 O 5.73 -14.91 O 12.98 -13.39 C:28001 26.61 -9.76 C:3701 4.55 -17.04 C:3601 5.71 -13.51 C:3001 11.76 -12.71 C:3004 9.38 -15.55 C:3007 6.97 -17.00 C:3006 6.97 -15.59 C:3 14.18 -12.67 C:19 22.00 -6.91 C:20 21.05 -5.86 C:4 15.43 -13.39 C:5 16.69 -12.67 C:9 17.95 -10.48 C:13 20.44 -9.04 C:10 16.69 -11.20 C:8 19.19 -11.20 C:14 20.44 -10.48 C:18 21.70 -8.30 C:17 22.97 -9.04 51 1 -2 52 2 -2 53 3 -1 57 4 -2 5 40 1 6 41 1 7 42 1 8 49 1 9 49 1 50 10 -1 50 11 -2 54 12 -1 55 13 -1 56 14 -2 15 40 2 16 41 2 17 42 2 18 43 2 19 49 1 20 21 2 20 43 1 21 44 1 22 23 2 22 44 1 23 45 1 24 44 2 24 46 1 25 30 1 25 47 1 26 31 1 26 48 1 27 28 1 27 52 1 28 53 1 29 32 1 29 51 1 30 54 1 31 58 1 32 55 1 33 34 1 33 56 1 34 58 1 35 36 1 58 35 -1 36 40 1 37 41 1 37 45 1 38 42 1 38 46 1 39 43 1 47 39 -1 45 46 2 47 50 1 48 49 -2 48 57 1 50 51 1 51 54 1 52 54 1 52 55 1 53 56 1 53 57 1 55 56 1 57 58 1', '58 63 H 16.69 -13.60 H 17.95 -11.42 H 20.44 -8.00 H 21.70 -9.36 C 26.60 -11.16 C 3.35 -17.76 C 4.49 -12.83 C 21.49 -4.49 C 19.66 -6.16 C 14.47 -14.63 C 16.27 -14.58 C 16.69 -9.77 C 19.19 -9.77 C 20.44 -11.93 O 27.83 -9.06 O 4.52 -15.63 O 6.91 -12.79 O 11.76 -11.31 O 20.11 -4.82 C 10.56 -13.43 C 10.56 -14.83 C 9.40 -16.96 C 8.20 -17.68 C 8.16 -14.87 C 14.18 -11.20 C 23.43 -6.75 C 17.95 -9.04 C 19.19 -8.30 C 17.95 -13.39 C 15.43 -10.48 C 24.01 -8.06 C 19.19 -12.67 C 21.70 -11.20 C 22.97 -10.48 C 24.18 -9.74 O 25.40 -9.05 O 5.77 -17.72 O 5.73 -14.91 O 12.98 -13.39 C 26.61 -9.76 C 4.55 -17.04 C 5.71 -13.51 C 11.76 -12.71 C 9.38 -15.55 C 6.97 -17.00 C 6.97 -15.59 C 14.18 -12.67 C 22.00 -6.91 C 21.05 -5.86 C 15.43 -13.39 C 16.69 -12.67 C 17.95 -10.48 C 20.44 -9.04 C 16.69 -11.20 C 19.19 -11.20 C 20.44 -10.48 C 21.70 -8.30 C 22.97 -9.04 51 1 -2 52 2 -2 53 3 -1 57 4 -2 5 40 1 6 41 1 7 42 1 8 49 1 9 49 1 50 10 -1 50 11 -2 54 12 -1 55 13 -1 56 14 -2 15 40 2 16 41 2 17 42 2 18 43 2 19 49 1 20 21 2 20 43 1 21 44 1 22 23 2 22 44 1 23 45 1 24 44 2 24 46 1 25 30 1 25 47 1 26 31 1 26 48 1 27 28 1 27 52 1 28 53 1 29 32 1 29 51 1 30 54 1 31 58 1 32 55 1 33 34 1 33 56 1 34 58 1 35 36 1 58 35 -1 36 40 1 37 41 1 37 45 1 38 42 1 38 46 1 39 43 1 47 39 -1 45 46 2 47 50 1 48 49 -2 48 57 1 50 51 1 51 54 1 52 54 1 52 55 1 53 56 1 53 57 1 55 56 1 57 58 1', '58 63 H 16.69 -13.60 H 17.95 -11.42 H 20.44 -8.00 H 21.70 -9.36 C:20 26.60 -11.16 C:20 3.35 -17.76 C:21 4.49 -12.83 C:25 21.49 -4.49 C:32 19.66 -6.16 C:17 14.47 -14.63 C:28 16.27 -14.58 C:16 16.69 -9.77 C:16 19.19 -9.77 C:15 20.44 -11.93 O 27.83 -9.06 O 4.52 -15.63 O 6.91 -12.79 O 11.76 -11.31 O 20.11 -4.82 C:120 10.56 -13.43 C:142 10.56 -14.83 C:126 9.40 -16.96 C:122 8.20 -17.68 C:124 8.16 -14.87 C:24 14.18 -11.20 C:28 23.43 -6.75 C:21 17.95 -9.04 C:29 19.19 -8.30 C:18 17.95 -13.39 C:38 15.43 -10.48 C:34 24.01 -8.06 C:34 19.19 -12.67 C:27 21.70 -11.20 C:30 22.97 -10.48 C:63 24.18 -9.74 O 25.40 -9.05 O 5.77 -17.72 O 5.73 -14.91 O 12.98 -13.39 C:167 26.61 -9.76 C:166 4.55 -17.04 C:171 5.71 -13.51 C:168 11.76 -12.71 C:133 9.38 -15.55 C:143 6.97 -17.00 C:142 6.97 -15.59 C:81 14.18 -12.67 C:50 22.00 -6.91 C:73 21.05 -5.86 C:38 15.43 -13.39 C:55 16.69 -12.67 C:50 17.95 -10.48 C:37 20.44 -9.04 C:37 16.69 -11.20 C:42 19.19 -11.20 C:43 20.44 -10.48 C:49 21.70 -8.30 C:48 22.97 -9.04 51 1 -2 52 2 -2 53 3 -1 57 4 -2 5 40 1 6 41 1 7 42 1 8 49 1 9 49 1 50 10 -1 50 11 -2 54 12 -1 55 13 -1 56 14 -2 15 40 2 16 41 2 17 42 2 18 43 2 19 49 1 20 21 2 20 43 1 21 44 1 22 23 2 22 44 1 23 45 1 24 44 2 24 46 1 25 30 1 25 47 1 26 31 1 26 48 1 27 28 1 27 52 1 28 53 1 29 32 1 29 51 1 30 54 1 31 58 1 32 55 1 33 34 1 33 56 1 34 58 1 35 36 1 58 35 -1 36 40 1 37 41 1 37 45 1 38 42 1 38 46 1 39 43 1 47 39 -1 45 46 2 47 50 1 48 49 -2 48 57 1 50 51 1 51 54 1 52 54 1 52 55 1 53 56 1 53 57 1 55 56 1 57 58 1', 'C45H64O9', 748.508, 'C', 'Enc-1197', 1803, '', '', '3', 1, NULL, NULL),
(3361, 'Sambuculin-a (lupeol-3-palmitate)', 'Lup-20(29)-en-3b-hexadecanoate', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O[C:3001](=O)[CH2:3002][CH2:3003][CH2:3004][CH2:3005][CH2:3006][CH2:3007][CH2:3008][CH2:3009][CH2:3010][CH2:3011][CH2:3012][CH2:3013][CH2:3014][CH2:3015][CH3:3016])[C@:4]5([CH3:23])[CH3:24]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(C)CC[C@]23C)[C@@]4(C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@]5(C)C', '[H][C@@:55]45[CH2:18][CH2:34][C@:41]3([CH3:16])[C@:50]([H])([CH2:21][CH2:25][C@:38]2([H])[C@@:48]1([H])[C@H:48]([C:151](=[CH2:109])[CH3:19])[CH2:30][CH2:40][C@:43]1([CH3:18])[CH2:36][CH2:28][C@:43]23[CH3:15])[C@@:37]4([CH3:16])[CH2:38][CH2:24][C@H:81](O[C:173](=O)[CH2:35][CH2:25][CH2:30][CH2:30][CH2:29][CH2:29][CH2:29][CH2:29][CH2:29][CH2:29][CH2:29][CH2:29][CH2:32][CH2:23][CH3:14])[C@:38]5([CH3:28])[CH3:17]', '52 56 H 20.45 -15.16 H 24.21 -9.56 H 21.71 -12.98 H 25.47 -10.92 C:29 25.26 -6.06 C:3016 8.25 -12.99 C:30 23.43 -7.73 C:23 20.04 -16.14 C:24 18.25 -16.19 C:28 26.74 -9.15 C:25 20.45 -11.33 C:27 24.21 -13.49 C:26 22.96 -11.33 O 15.51 -12.87 C:3015 7.03 -12.31 C:3014 5.83 -13.02 C:3013 4.61 -12.34 C:3012 3.40 -13.05 C:3011 3.40 -14.45 C:3010 4.64 -15.14 C:3009 5.85 -14.42 C:3008 7.07 -15.11 C:3007 8.27 -14.39 C:3006 9.49 -15.07 C:3005 10.70 -14.35 C:3004 11.92 -15.03 C:3003 13.11 -14.31 C:3002 14.33 -14.99 C:2 17.96 -12.76 C:21 27.20 -8.32 C:12 22.96 -9.86 C:11 21.71 -10.60 C:6 21.71 -14.95 C:22 27.78 -9.62 C:16 26.74 -12.04 C:1 19.21 -12.04 C:7 22.96 -14.23 C:15 25.47 -12.76 O 16.76 -14.95 C:20 24.82 -7.43 C:3001 15.53 -14.27 C:3 17.96 -14.23 C:19 25.77 -8.48 C:4 19.21 -14.95 C:5 20.45 -14.23 C:13 24.21 -10.60 C:9 21.71 -12.04 C:17 26.74 -10.60 C:18 25.47 -9.86 C:10 20.45 -12.76 C:14 24.21 -12.04 C:8 22.96 -12.76 45 1 -2 46 2 -1 47 3 -2 49 4 -2 5 40 2 6 15 1 7 40 1 44 8 -2 44 9 -1 48 10 -1 50 11 -1 51 12 -2 52 13 -1 14 41 2 15 16 1 16 17 1 17 18 1 18 19 1 19 20 1 20 21 1 21 22 1 22 23 1 23 24 1 24 25 1 25 26 1 26 27 1 27 28 1 28 41 1 29 36 1 29 42 1 30 34 1 30 43 1 31 32 1 31 46 1 32 47 1 33 37 1 33 45 1 34 48 1 35 38 1 35 48 1 36 50 1 37 52 1 38 51 1 39 41 1 42 39 -1 43 40 -2 42 44 1 43 49 1 44 45 1 45 50 1 46 49 1 46 51 1 47 50 1 47 52 1 48 49 1 51 52 1', '52 56 H 20.45 -15.16 H 24.21 -9.56 H 21.71 -12.98 H 25.47 -10.92 C 25.26 -6.06 C 8.25 -12.99 C 23.43 -7.73 C 20.04 -16.14 C 18.25 -16.19 C 26.74 -9.15 C 20.45 -11.33 C 24.21 -13.49 C 22.96 -11.33 O 15.51 -12.87 C 7.03 -12.31 C 5.83 -13.02 C 4.61 -12.34 C 3.40 -13.05 C 3.40 -14.45 C 4.64 -15.14 C 5.85 -14.42 C 7.07 -15.11 C 8.27 -14.39 C 9.49 -15.07 C 10.70 -14.35 C 11.92 -15.03 C 13.11 -14.31 C 14.33 -14.99 C 17.96 -12.76 C 27.20 -8.32 C 22.96 -9.86 C 21.71 -10.60 C 21.71 -14.95 C 27.78 -9.62 C 26.74 -12.04 C 19.21 -12.04 C 22.96 -14.23 C 25.47 -12.76 O 16.76 -14.95 C 24.82 -7.43 C 15.53 -14.27 C 17.96 -14.23 C 25.77 -8.48 C 19.21 -14.95 C 20.45 -14.23 C 24.21 -10.60 C 21.71 -12.04 C 26.74 -10.60 C 25.47 -9.86 C 20.45 -12.76 C 24.21 -12.04 C 22.96 -12.76 45 1 -2 46 2 -1 47 3 -2 49 4 -2 5 40 2 6 15 1 7 40 1 44 8 -2 44 9 -1 48 10 -1 50 11 -1 51 12 -2 52 13 -1 14 41 2 15 16 1 16 17 1 17 18 1 18 19 1 19 20 1 20 21 1 21 22 1 22 23 1 23 24 1 24 25 1 25 26 1 26 27 1 27 28 1 28 41 1 29 36 1 29 42 1 30 34 1 30 43 1 31 32 1 31 46 1 32 47 1 33 37 1 33 45 1 34 48 1 35 38 1 35 48 1 36 50 1 37 52 1 38 51 1 39 41 1 42 39 -1 43 40 -2 42 44 1 43 49 1 44 45 1 45 50 1 46 49 1 46 51 1 47 50 1 47 52 1 48 49 1 51 52 1', '52 56 H 20.45 -15.16 H 24.21 -9.56 H 21.71 -12.98 H 25.47 -10.92 C:109 25.26 -6.06 C:14 8.25 -12.99 C:19 23.43 -7.73 C:28 20.04 -16.14 C:17 18.25 -16.19 C:18 26.74 -9.15 C:16 20.45 -11.33 C:15 24.21 -13.49 C:16 22.96 -11.33 O 15.51 -12.87 C:23 7.03 -12.31 C:32 5.83 -13.02 C:29 4.61 -12.34 C:29 3.40 -13.05 C:29 3.40 -14.45 C:29 4.64 -15.14 C:29 5.85 -14.42 C:29 7.07 -15.11 C:29 8.27 -14.39 C:29 9.49 -15.07 C:30 10.70 -14.35 C:30 11.92 -15.03 C:25 13.11 -14.31 C:35 14.33 -14.99 C:24 17.96 -12.76 C:30 27.20 -8.32 C:25 22.96 -9.86 C:21 21.71 -10.60 C:18 21.71 -14.95 C:40 27.78 -9.62 C:36 26.74 -12.04 C:38 19.21 -12.04 C:34 22.96 -14.23 C:28 25.47 -12.76 O 16.76 -14.95 C:151 24.82 -7.43 C:173 15.53 -14.27 C:81 17.96 -14.23 C:48 25.77 -8.48 C:38 19.21 -14.95 C:55 20.45 -14.23 C:38 24.21 -10.60 C:50 21.71 -12.04 C:43 26.74 -10.60 C:48 25.47 -9.86 C:37 20.45 -12.76 C:43 24.21 -12.04 C:41 22.96 -12.76 45 1 -2 46 2 -1 47 3 -2 49 4 -2 5 40 2 6 15 1 7 40 1 44 8 -2 44 9 -1 48 10 -1 50 11 -1 51 12 -2 52 13 -1 14 41 2 15 16 1 16 17 1 17 18 1 18 19 1 19 20 1 20 21 1 21 22 1 22 23 1 23 24 1 24 25 1 25 26 1 26 27 1 27 28 1 28 41 1 29 36 1 29 42 1 30 34 1 30 43 1 31 32 1 31 46 1 32 47 1 33 37 1 33 45 1 34 48 1 35 38 1 35 48 1 36 50 1 37 52 1 38 51 1 39 41 1 42 39 -1 43 40 -2 42 44 1 43 49 1 44 45 1 45 50 1 46 49 1 46 51 1 47 50 1 47 52 1 48 49 1 51 52 1', 'C46H80O2', 664.523, 'C', 'Enc-1199', 1313, '', '', '3', 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
(3362, '22,29,30-Trisnorhopane', 'A-Neo-22,29,30-trinorgammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@:17]15[CH2:21][CH2:20][CH2:19][C@:18]1([CH3:28])[C@@:13]4([H])[CH2:12][CH2:11][C@:9]3([H])[C@@:10]2([CH3:25])[CH2:1][CH2:2][CH2:3][C@:4]([CH3:23])([CH3:24])[C@:5]2([H])[CH2:6][CH2:7][C@@:8]3([CH3:26])[C@:14]4([CH3:27])[CH2:15][CH2:16]5', '[H][C@]15CCC[C@]1(C)[C@@]4([H])CC[C@]3([H])[C@@]2(C)CCC[C@](C)(C)[C@]2([H])CC[C@@]3(C)[C@]4(C)CC5', '[H][C@:50]15[CH2:20][CH2:33][CH2:41][C@:44]1([CH3:14])[C@@:48]4([H])[CH2:24][CH2:21][C@:51]3([H])[C@@:37]2([CH3:17])[CH2:40][CH2:19][CH2:42][C@:33]([CH3:33])([CH3:22])[C@:56]2([H])[CH2:19][CH2:33][C@@:42]3([CH3:17])[C@:42]4([CH3:16])[CH2:28][CH2:23]5', '31 35 C:5 13.14 -10.02 C:10 13.14 -8.57 C:1 11.88 -7.84 C:2 10.64 -8.57 C:3 10.64 -10.02 C:4 11.88 -10.75 C:6 14.38 -10.75 C:7 15.64 -10.02 C:8 15.64 -8.57 C:9 14.38 -7.84 C:14 16.87 -7.84 C:13 16.87 -6.39 C:12 15.64 -5.65 C:11 14.38 -6.39 C:15 18.14 -8.57 C:16 19.41 -7.84 C:17 19.41 -6.39 C:18 18.14 -5.65 C:24 11.02 -12.00 C:23 12.72 -11.92 C:25 13.14 -7.12 C:26 15.64 -7.12 C:27 16.87 -9.29 H 13.14 -10.96 H 14.38 -8.77 C:21 20.44 -5.41 C:20 19.86 -4.11 C:19 18.44 -4.27 H 16.87 -5.27 C:28 18.14 -7.05 H 19.41 -5.27 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 18 30 -2 17 31 -1', '31 35 C 13.14 -10.02 C 13.14 -8.57 C 11.88 -7.84 C 10.64 -8.57 C 10.64 -10.02 C 11.88 -10.75 C 14.38 -10.75 C 15.64 -10.02 C 15.64 -8.57 C 14.38 -7.84 C 16.87 -7.84 C 16.87 -6.39 C 15.64 -5.65 C 14.38 -6.39 C 18.14 -8.57 C 19.41 -7.84 C 19.41 -6.39 C 18.14 -5.65 C 11.02 -12.00 C 12.72 -11.92 C 13.14 -7.12 C 15.64 -7.12 C 16.87 -9.29 H 13.14 -10.96 H 14.38 -8.77 C 20.44 -5.41 C 19.86 -4.11 C 18.44 -4.27 H 16.87 -5.27 C 18.14 -7.05 H 19.41 -5.27 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 18 30 -2 17 31 -1', '31 35 C:56 13.14 -10.02 C:37 13.14 -8.57 C:40 11.88 -7.84 C:19 10.64 -8.57 C:42 10.64 -10.02 C:33 11.88 -10.75 C:19 14.38 -10.75 C:33 15.64 -10.02 C:42 15.64 -8.57 C:51 14.38 -7.84 C:42 16.87 -7.84 C:48 16.87 -6.39 C:24 15.64 -5.65 C:21 14.38 -6.39 C:28 18.14 -8.57 C:23 19.41 -7.84 C:50 19.41 -6.39 C:44 18.14 -5.65 C:22 11.02 -12.00 C:33 12.72 -11.92 C:17 13.14 -7.12 C:17 15.64 -7.12 C:16 16.87 -9.29 H 13.14 -10.96 H 14.38 -8.77 C:20 20.44 -5.41 C:33 19.86 -4.11 C:41 18.44 -4.27 H 16.87 -5.27 C:14 18.14 -7.05 H 19.41 -5.27 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 18 30 -2 17 31 -1', 'C27H46', 370.321, 'C', 'Enc-1213a', 557, '', '', '3', 1, NULL, NULL),
(3363, '17aH,22,29,30-Trisnorhopane', '17aH-A-Neo-22,29,30-trinorgammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]15[CH2:21][CH2:20][CH2:19][C@:18]1([CH3:28])[C@@:13]4([H])[CH2:12][CH2:11][C@:9]3([H])[C@@:10]2([CH3:25])[CH2:1][CH2:2][CH2:3][C@@:4]([CH3:24])([CH3:23])[C@:5]2([H])[CH2:6][CH2:7][C@@:8]3([CH3:26])[C@:14]4([CH3:27])[CH2:15][CH2:16]5', '[H][C@@]15CCC[C@]1(C)[C@@]4([H])CC[C@]3([H])[C@@]2(C)CCC[C@@](C)(C)[C@]2([H])CC[C@@]3(C)[C@]4(C)CC5', '[H][C@@:46]15[CH2:22][CH2:9999][CH2:43][C@:43]1([CH3:24])[C@@:38]4([H])[CH2:24][CH2:22][C@:51]3([H])[C@@:37]2([CH3:16])[CH2:40][CH2:19][CH2:42][C@@:33]([CH3:22])([CH3:33])[C@:56]2([H])[CH2:19][CH2:33][C@@:42]3([CH3:16])[C@:41]4([CH3:16])[CH2:29][CH2:25]5', '31 35 H 19.42 -5.27 H 13.15 -10.96 H 16.88 -5.27 H 14.39 -8.77 C:23 12.72 -11.92 C:24 11.02 -12.00 C:28 18.15 -7.05 C:25 13.15 -7.12 C:27 16.88 -9.29 C:26 15.65 -7.12 C:2 10.64 -8.57 C:20 19.87 -4.11 C:3 10.64 -10.02 C:21 20.45 -5.41 C:16 19.42 -7.84 C:19 18.45 -4.27 C:1 11.88 -7.84 C:6 14.39 -10.75 C:12 15.65 -5.65 C:11 14.39 -6.39 C:15 18.15 -8.57 C:7 15.65 -10.02 C:4 11.88 -10.75 C:17 19.42 -6.39 C:5 13.15 -10.02 C:13 16.88 -6.39 C:9 14.39 -7.84 C:18 18.15 -5.65 C:10 13.15 -8.57 C:14 16.88 -7.84 C:8 15.65 -8.57 24 1 -2 25 2 -2 26 3 -1 27 4 -2 23 5 -2 23 6 -1 28 7 -2 29 8 -1 30 9 -2 31 10 -1 11 13 1 11 17 1 12 14 1 12 16 1 13 23 1 14 24 1 15 21 1 15 24 1 16 28 1 17 29 1 18 22 1 18 25 1 19 20 1 19 26 1 20 27 1 21 30 1 22 31 1 23 25 1 24 28 1 25 29 1 26 28 1 26 30 1 27 29 1 27 31 1 30 31 1', '31 35 H 19.42 -5.27 H 13.15 -10.96 H 16.88 -5.27 H 14.39 -8.77 C 12.72 -11.92 C 11.02 -12.00 C 18.15 -7.05 C 13.15 -7.12 C 16.88 -9.29 C 15.65 -7.12 C 10.64 -8.57 C 19.87 -4.11 C 10.64 -10.02 C 20.45 -5.41 C 19.42 -7.84 C 18.45 -4.27 C 11.88 -7.84 C 14.39 -10.75 C 15.65 -5.65 C 14.39 -6.39 C 18.15 -8.57 C 15.65 -10.02 C 11.88 -10.75 C 19.42 -6.39 C 13.15 -10.02 C 16.88 -6.39 C 14.39 -7.84 C 18.15 -5.65 C 13.15 -8.57 C 16.88 -7.84 C 15.65 -8.57 24 1 -2 25 2 -2 26 3 -1 27 4 -2 23 5 -2 23 6 -1 28 7 -2 29 8 -1 30 9 -2 31 10 -1 11 13 1 11 17 1 12 14 1 12 16 1 13 23 1 14 24 1 15 21 1 15 24 1 16 28 1 17 29 1 18 22 1 18 25 1 19 20 1 19 26 1 20 27 1 21 30 1 22 31 1 23 25 1 24 28 1 25 29 1 26 28 1 26 30 1 27 29 1 27 31 1 30 31 1', '31 35 H 19.42 -5.27 H 13.15 -10.96 H 16.88 -5.27 H 14.39 -8.77 C:33 12.72 -11.92 C:22 11.02 -12.00 C:24 18.15 -7.05 C:16 13.15 -7.12 C:16 16.88 -9.29 C:16 15.65 -7.12 C:19 10.64 -8.57 C 19.87 -4.11 C:42 10.64 -10.02 C:22 20.45 -5.41 C:25 19.42 -7.84 C:43 18.45 -4.27 C:40 11.88 -7.84 C:19 14.39 -10.75 C:24 15.65 -5.65 C:22 14.39 -6.39 C:29 18.15 -8.57 C:33 15.65 -10.02 C:33 11.88 -10.75 C:46 19.42 -6.39 C:56 13.15 -10.02 C:38 16.88 -6.39 C:51 14.39 -7.84 C:43 18.15 -5.65 C:37 13.15 -8.57 C:41 16.88 -7.84 C:42 15.65 -8.57 24 1 -2 25 2 -2 26 3 -1 27 4 -2 23 5 -2 23 6 -1 28 7 -2 29 8 -1 30 9 -2 31 10 -1 11 13 1 11 17 1 12 14 1 12 16 1 13 23 1 14 24 1 15 21 1 15 24 1 16 28 1 17 29 1 18 22 1 18 25 1 19 20 1 19 26 1 20 27 1 21 30 1 22 31 1 23 25 1 24 28 1 25 29 1 26 28 1 26 30 1 27 29 1 27 31 1 30 31 1', 'C27H46', 370.321, 'C', 'Enc-1213b', 557, '', '', '3', 1, NULL, NULL),
(3364, '30-Norhopane', 'A-Neo-30-norgammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][CH2:15][C@:14]3([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@@:4]([CH3:24])([CH3:23])[C@:5]1([H])[CH2:6][CH2:7][C@:8]23[CH3:26])[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@@H:21]5[CH2:22][CH3:29]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC[C@@](C)(C)[C@]1([H])CC[C@]23C)[C@@]4(C)CC[C@@H]5CC', '[H][C@@:54]45[CH2:26][CH2:33][C@:42]3([CH3:16])[C@:49]([H])([CH2:24][CH2:21][C@:51]2([H])[C@@:37]1([CH3:16])[CH2:40][CH2:19][CH2:42][C@@:33]([CH3:22])([CH3:33])[C@:56]1([H])[CH2:19][CH2:33][C@:42]23[CH3:17])[C@@:44]4([CH3:17])[CH2:42][CH2:29][C@@H:42]5[CH2:21][CH3:13]', '33 37 H 18.28 -5.27 H 12.01 -10.96 H 15.74 -5.27 H 13.25 -8.77 C:29 21.62 -4.63 C:23 11.59 -11.92 C:24 9.89 -12.00 C:28 17.01 -7.05 C:25 12.01 -7.12 C:27 15.74 -9.29 C:26 14.51 -7.12 C:22 20.71 -5.68 C:2 9.51 -8.57 C:20 18.73 -4.11 C:3 9.51 -10.02 C:1 10.75 -7.84 C:19 17.31 -4.27 C:16 18.28 -7.84 C:6 13.25 -10.75 C:12 14.51 -5.65 C:11 13.25 -6.39 C:15 17.01 -8.57 C:7 14.51 -10.02 C:21 19.32 -5.41 C:4 10.75 -10.75 C:17 18.28 -6.39 C:5 12.01 -10.02 C:13 15.74 -6.39 C:9 13.25 -7.84 C:18 17.01 -5.65 C:10 12.01 -8.57 C:14 15.74 -7.84 C:8 14.51 -8.57 26 1 -1 27 2 -2 28 3 -1 29 4 -2 5 12 1 25 6 -2 25 7 -1 30 8 -2 31 9 -1 32 10 -2 33 11 -1 24 12 -2 13 15 1 13 16 1 14 17 1 14 24 1 15 25 1 16 31 1 17 30 1 18 22 1 18 26 1 19 23 1 19 27 1 20 21 1 20 28 1 21 29 1 22 32 1 23 33 1 24 26 1 25 27 1 26 30 1 27 31 1 28 30 1 28 32 1 29 31 1 29 33 1 32 33 1', '33 37 H 18.28 -5.27 H 12.01 -10.96 H 15.74 -5.27 H 13.25 -8.77 C 21.62 -4.63 C 11.59 -11.92 C 9.89 -12.00 C 17.01 -7.05 C 12.01 -7.12 C 15.74 -9.29 C 14.51 -7.12 C 20.71 -5.68 C 9.51 -8.57 C 18.73 -4.11 C 9.51 -10.02 C 10.75 -7.84 C 17.31 -4.27 C 18.28 -7.84 C 13.25 -10.75 C 14.51 -5.65 C 13.25 -6.39 C 17.01 -8.57 C 14.51 -10.02 C 19.32 -5.41 C 10.75 -10.75 C 18.28 -6.39 C 12.01 -10.02 C 15.74 -6.39 C 13.25 -7.84 C 17.01 -5.65 C 12.01 -8.57 C 15.74 -7.84 C 14.51 -8.57 26 1 -1 27 2 -2 28 3 -1 29 4 -2 5 12 1 25 6 -2 25 7 -1 30 8 -2 31 9 -1 32 10 -2 33 11 -1 24 12 -2 13 15 1 13 16 1 14 17 1 14 24 1 15 25 1 16 31 1 17 30 1 18 22 1 18 26 1 19 23 1 19 27 1 20 21 1 20 28 1 21 29 1 22 32 1 23 33 1 24 26 1 25 27 1 26 30 1 27 31 1 28 30 1 28 32 1 29 31 1 29 33 1 32 33 1', '33 37 H 18.28 -5.27 H 12.01 -10.96 H 15.74 -5.27 H 13.25 -8.77 C:13 21.62 -4.63 C:33 11.59 -11.92 C:22 9.89 -12.00 C:17 17.01 -7.05 C:16 12.01 -7.12 C:16 15.74 -9.29 C:17 14.51 -7.12 C:21 20.71 -5.68 C:19 9.51 -8.57 C:29 18.73 -4.11 C:42 9.51 -10.02 C:40 10.75 -7.84 C:42 17.31 -4.27 C:26 18.28 -7.84 C:19 13.25 -10.75 C:24 14.51 -5.65 C:21 13.25 -6.39 C:33 17.01 -8.57 C:33 14.51 -10.02 C:42 19.32 -5.41 C:33 10.75 -10.75 C:54 18.28 -6.39 C:56 12.01 -10.02 C:49 15.74 -6.39 C:51 13.25 -7.84 C:44 17.01 -5.65 C:37 12.01 -8.57 C:42 15.74 -7.84 C:42 14.51 -8.57 26 1 -1 27 2 -2 28 3 -1 29 4 -2 5 12 1 25 6 -2 25 7 -1 30 8 -2 31 9 -1 32 10 -2 33 11 -1 24 12 -2 13 15 1 13 16 1 14 17 1 14 24 1 15 25 1 16 31 1 17 30 1 18 22 1 18 26 1 19 23 1 19 27 1 20 21 1 20 28 1 21 29 1 22 32 1 23 33 1 24 26 1 25 27 1 26 30 1 27 31 1 28 30 1 28 32 1 29 31 1 29 33 1 32 33 1', 'C29H50', 398.342, 'C', 'Enc-1219a', 1794, '', '', '3', 1, NULL, NULL),
(3365, '30-Normoretane', '21aH-A-Neo-30-norgammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][CH2:15][C@:14]3([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@@:4]([CH3:24])([CH3:23])[C@:5]1([H])[CH2:6][CH2:7][C@:8]23[CH3:26])[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@H:21]5[CH2:22][CH3:29]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC[C@@](C)(C)[C@]1([H])CC[C@]23C)[C@@]4(C)CC[C@H]5CC', '[H][C@@:57]45[CH2:28][CH2:33][C@:42]3([CH3:16])[C@:49]([H])([CH2:24][CH2:21][C@:51]2([H])[C@@:37]1([CH3:17])[CH2:40][CH2:19][CH2:42][C@@:33]([CH3:22])([CH3:33])[C@:56]1([H])[CH2:19][CH2:33][C@:42]23[CH3:17])[C@@:45]4([CH3:15])[CH2:40][CH2:28][C@H:42]5[CH2:21][CH3:13]', '33 37 H 18.28 -5.27 H 12.01 -10.96 H 15.74 -5.27 H 13.25 -8.77 C:29 21.62 -4.63 C:23 11.59 -11.92 C:24 9.89 -12.00 C:28 17.01 -7.05 C:25 12.01 -7.12 C:27 15.74 -9.29 C:26 14.51 -7.12 C:22 20.71 -5.68 C:2 9.51 -8.57 C:20 18.73 -4.11 C:3 9.51 -10.02 C:1 10.75 -7.84 C:19 17.31 -4.27 C:16 18.28 -7.84 C:6 13.25 -10.75 C:12 14.51 -5.65 C:11 13.25 -6.39 C:15 17.01 -8.57 C:7 14.51 -10.02 C:21 19.32 -5.41 C:4 10.75 -10.75 C:17 18.28 -6.39 C:5 12.01 -10.02 C:13 15.74 -6.39 C:9 13.25 -7.84 C:18 17.01 -5.65 C:10 12.01 -8.57 C:14 15.74 -7.84 C:8 14.51 -8.57 26 1 -1 27 2 -2 28 3 -1 29 4 -2 5 12 1 25 6 -2 25 7 -1 30 8 -2 31 9 -1 32 10 -2 33 11 -1 24 12 -1 13 15 1 13 16 1 14 17 1 14 24 1 15 25 1 16 31 1 17 30 1 18 22 1 18 26 1 19 23 1 19 27 1 20 21 1 20 28 1 21 29 1 22 32 1 23 33 1 24 26 1 25 27 1 26 30 1 27 31 1 28 30 1 28 32 1 29 31 1 29 33 1 32 33 1', '33 37 H 18.28 -5.27 H 12.01 -10.96 H 15.74 -5.27 H 13.25 -8.77 C 21.62 -4.63 C 11.59 -11.92 C 9.89 -12.00 C 17.01 -7.05 C 12.01 -7.12 C 15.74 -9.29 C 14.51 -7.12 C 20.71 -5.68 C 9.51 -8.57 C 18.73 -4.11 C 9.51 -10.02 C 10.75 -7.84 C 17.31 -4.27 C 18.28 -7.84 C 13.25 -10.75 C 14.51 -5.65 C 13.25 -6.39 C 17.01 -8.57 C 14.51 -10.02 C 19.32 -5.41 C 10.75 -10.75 C 18.28 -6.39 C 12.01 -10.02 C 15.74 -6.39 C 13.25 -7.84 C 17.01 -5.65 C 12.01 -8.57 C 15.74 -7.84 C 14.51 -8.57 26 1 -1 27 2 -2 28 3 -1 29 4 -2 5 12 1 25 6 -2 25 7 -1 30 8 -2 31 9 -1 32 10 -2 33 11 -1 24 12 -1 13 15 1 13 16 1 14 17 1 14 24 1 15 25 1 16 31 1 17 30 1 18 22 1 18 26 1 19 23 1 19 27 1 20 21 1 20 28 1 21 29 1 22 32 1 23 33 1 24 26 1 25 27 1 26 30 1 27 31 1 28 30 1 28 32 1 29 31 1 29 33 1 32 33 1', '33 37 H 18.28 -5.27 H 12.01 -10.96 H 15.74 -5.27 H 13.25 -8.77 C:13 21.62 -4.63 C:33 11.59 -11.92 C:22 9.89 -12.00 C:15 17.01 -7.05 C:17 12.01 -7.12 C:16 15.74 -9.29 C:17 14.51 -7.12 C:21 20.71 -5.68 C:19 9.51 -8.57 C:28 18.73 -4.11 C:42 9.51 -10.02 C:40 10.75 -7.84 C:40 17.31 -4.27 C:28 18.28 -7.84 C:19 13.25 -10.75 C:24 14.51 -5.65 C:21 13.25 -6.39 C:33 17.01 -8.57 C:33 14.51 -10.02 C:42 19.32 -5.41 C:33 10.75 -10.75 C:57 18.28 -6.39 C:56 12.01 -10.02 C:49 15.74 -6.39 C:51 13.25 -7.84 C:45 17.01 -5.65 C:37 12.01 -8.57 C:42 15.74 -7.84 C:42 14.51 -8.57 26 1 -1 27 2 -2 28 3 -1 29 4 -2 5 12 1 25 6 -2 25 7 -1 30 8 -2 31 9 -1 32 10 -2 33 11 -1 24 12 -1 13 15 1 13 16 1 14 17 1 14 24 1 15 25 1 16 31 1 17 30 1 18 22 1 18 26 1 19 23 1 19 27 1 20 21 1 20 28 1 21 29 1 22 32 1 23 33 1 24 26 1 25 27 1 26 30 1 27 31 1 28 30 1 28 32 1 29 31 1 29 33 1 32 33 1', 'C29H50', 398.342, 'C', 'Enc-1219b', 1794, '', '', '3', 1, NULL, NULL),
(3366, 'Diploptene (hopene-b)', 'A-Neogammacer-22(29)-ene', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][CH2:15][C@:14]3([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@:4]([CH3:23])([CH3:24])[C@:5]1([H])[CH2:6][CH2:7][C@:8]23[CH3:26])[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@@H:21]5[C:22](=[CH2:29])[CH3:30]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC[C@](C)(C)[C@]1([H])CC[C@]23C)[C@@]4(C)CC[C@@H]5C(=C)C', '[H][C@@:55]45[CH2:22][CH2:34][C@:42]3([CH3:17])[C@:50]([H])([CH2:24][CH2:21][C@:50]2([H])[C@@:37]1([CH3:16])[CH2:40][CH2:19][CH2:42][C@:33]([CH3:33])([CH3:22])[C@:56]1([H])[CH2:19][CH2:33][C@:42]23[CH3:17])[C@@:45]4([CH3:16])[CH2:42][CH2:27][C@@H:47]5[C:149](=[CH2:111])[CH3:25]', '34 38 C:5 12.01 -10.02 C:10 12.01 -8.57 C:1 10.75 -7.84 C:2 9.51 -8.57 C:3 9.51 -10.02 C:4 10.75 -10.75 C:6 13.25 -10.75 C:7 14.51 -10.02 C:8 14.51 -8.57 C:9 13.25 -7.84 C:14 15.74 -7.84 C:13 15.74 -6.39 C:12 14.51 -5.65 C:11 13.25 -6.39 C:15 17.01 -8.57 C:16 18.28 -7.84 C:17 18.28 -6.39 C:18 17.01 -5.65 C:24 9.89 -12.00 C:23 11.59 -11.92 C:25 12.01 -7.12 C:26 14.51 -7.12 C:27 15.74 -9.29 H 12.01 -10.96 H 13.25 -8.77 C:21 19.31 -5.41 C:20 18.73 -4.11 C:19 17.31 -4.27 H 15.74 -5.27 C:22 20.70 -5.68 C:29 21.15 -7.01 C:30 21.62 -4.63 C:28 17.01 -7.05 H 18.28 -5.27 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 2 30 32 1 18 33 -2 17 34 -1', '34 38 C 12.01 -10.02 C 12.01 -8.57 C 10.75 -7.84 C 9.51 -8.57 C 9.51 -10.02 C 10.75 -10.75 C 13.25 -10.75 C 14.51 -10.02 C 14.51 -8.57 C 13.25 -7.84 C 15.74 -7.84 C 15.74 -6.39 C 14.51 -5.65 C 13.25 -6.39 C 17.01 -8.57 C 18.28 -7.84 C 18.28 -6.39 C 17.01 -5.65 C 9.89 -12.00 C 11.59 -11.92 C 12.01 -7.12 C 14.51 -7.12 C 15.74 -9.29 H 12.01 -10.96 H 13.25 -8.77 C 19.31 -5.41 C 18.73 -4.11 C 17.31 -4.27 H 15.74 -5.27 C 20.70 -5.68 C 21.15 -7.01 C 21.62 -4.63 C 17.01 -7.05 H 18.28 -5.27 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 2 30 32 1 18 33 -2 17 34 -1', '34 38 C:56 12.01 -10.02 C:37 12.01 -8.57 C:40 10.75 -7.84 C:19 9.51 -8.57 C:42 9.51 -10.02 C:33 10.75 -10.75 C:19 13.25 -10.75 C:33 14.51 -10.02 C:42 14.51 -8.57 C:50 13.25 -7.84 C:42 15.74 -7.84 C:50 15.74 -6.39 C:24 14.51 -5.65 C:21 13.25 -6.39 C:34 17.01 -8.57 C:22 18.28 -7.84 C:55 18.28 -6.39 C:45 17.01 -5.65 C:22 9.89 -12.00 C:33 11.59 -11.92 C:16 12.01 -7.12 C:17 14.51 -7.12 C:17 15.74 -9.29 H 12.01 -10.96 H 13.25 -8.77 C:47 19.31 -5.41 C:27 18.73 -4.11 C:42 17.31 -4.27 H 15.74 -5.27 C:149 20.70 -5.68 C:111 21.15 -7.01 C:25 21.62 -4.63 C:16 17.01 -7.05 H 18.28 -5.27 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 2 30 32 1 18 33 -2 17 34 -1', 'C30H50', 410.353, 'C', 'Enc-1220', 2056, 'Igual a M-358', '', '3', 1, NULL, NULL),
(3367, 'Hop-16-ene', 'A-Neogammacer-16-ene', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([CH3:28])[CH2:19][CH2:20][C@H:21]([CH:22]([CH3:30])[CH3:29])[C:17]1=[CH:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[CH2:1][CH2:2][CH2:3][C@@:4]5([CH3:24])[CH3:23]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CC[C@H](C(C)C)C1=CC[C@]23C)[C@@]4(C)CCC[C@@]5(C)C', '[H][C@@:56]45[CH2:19][CH2:34][C@:41]3([CH3:17])[C@:51]([H])([CH2:21][CH2:24][C@:45]2([H])[C@@:44]1([CH3:19])[CH2:43][CH2:27][C@H:51]([CH:35]([CH3:22])[CH3:22])[C:148]1=[CH:119][CH2:34][C@:41]23[CH3:18])[C@@:37]4([CH3:16])[CH2:40][CH2:19][CH2:42][C@@:33]5([CH3:22])[CH3:33]', '33 37 H 12.62 -10.96 H 16.33 -5.30 H 13.85 -8.78 C:29 21.71 -7.03 C:30 22.18 -4.66 C:23 12.20 -11.91 C:24 10.51 -11.99 C:28 17.59 -7.07 C:25 12.62 -7.14 C:27 16.33 -9.30 C:26 15.10 -7.14 C:2 10.13 -8.58 C:20 19.30 -4.14 C:3 10.13 -10.02 C:1 11.36 -7.85 C:16 18.85 -7.85 C:19 17.89 -4.30 C:6 13.85 -10.75 C:12 15.10 -5.68 C:11 13.85 -6.41 C:15 17.59 -8.58 C:7 15.10 -10.02 C:22 21.26 -5.71 C:21 19.88 -5.44 C:4 11.36 -10.75 C:17 18.85 -6.41 C:5 12.62 -10.02 C:13 16.33 -6.41 C:9 13.85 -7.85 C:18 17.59 -5.68 C:10 12.62 -8.58 C:14 16.33 -7.85 C:8 15.10 -8.58 27 1 -2 28 2 -1 29 3 -2 4 23 1 5 23 1 25 6 -2 25 7 -1 30 8 -2 31 9 -1 32 10 -2 33 11 -1 12 14 1 12 15 1 13 17 1 13 24 1 14 25 1 15 31 1 16 21 1 16 26 2 17 30 1 18 22 1 18 27 1 19 20 1 19 28 1 20 29 1 21 32 1 22 33 1 24 23 -2 24 26 1 25 27 1 26 30 1 27 31 1 28 30 1 28 32 1 29 31 1 29 33 1 32 33 1', '33 37 H 12.62 -10.96 H 16.33 -5.30 H 13.85 -8.78 C 21.71 -7.03 C 22.18 -4.66 C 12.20 -11.91 C 10.51 -11.99 C 17.59 -7.07 C 12.62 -7.14 C 16.33 -9.30 C 15.10 -7.14 C 10.13 -8.58 C 19.30 -4.14 C 10.13 -10.02 C 11.36 -7.85 C 18.85 -7.85 C 17.89 -4.30 C 13.85 -10.75 C 15.10 -5.68 C 13.85 -6.41 C 17.59 -8.58 C 15.10 -10.02 C 21.26 -5.71 C 19.88 -5.44 C 11.36 -10.75 C 18.85 -6.41 C 12.62 -10.02 C 16.33 -6.41 C 13.85 -7.85 C 17.59 -5.68 C 12.62 -8.58 C 16.33 -7.85 C 15.10 -8.58 27 1 -2 28 2 -1 29 3 -2 4 23 1 5 23 1 25 6 -2 25 7 -1 30 8 -2 31 9 -1 32 10 -2 33 11 -1 12 14 1 12 15 1 13 17 1 13 24 1 14 25 1 15 31 1 16 21 1 16 26 2 17 30 1 18 22 1 18 27 1 19 20 1 19 28 1 20 29 1 21 32 1 22 33 1 24 23 -2 24 26 1 25 27 1 26 30 1 27 31 1 28 30 1 28 32 1 29 31 1 29 33 1 32 33 1', '33 37 H 12.62 -10.96 H 16.33 -5.30 H 13.85 -8.78 C:22 21.71 -7.03 C:22 22.18 -4.66 C:33 12.20 -11.91 C:22 10.51 -11.99 C:19 17.59 -7.07 C:16 12.62 -7.14 C:18 16.33 -9.30 C:17 15.10 -7.14 C:19 10.13 -8.58 C:27 19.30 -4.14 C:42 10.13 -10.02 C:40 11.36 -7.85 C:119 18.85 -7.85 C:43 17.89 -4.30 C:19 13.85 -10.75 C:24 15.10 -5.68 C:21 13.85 -6.41 C:34 17.59 -8.58 C:34 15.10 -10.02 C:35 21.26 -5.71 C:51 19.88 -5.44 C:33 11.36 -10.75 C:148 18.85 -6.41 C:56 12.62 -10.02 C:45 16.33 -6.41 C:51 13.85 -7.85 C:44 17.59 -5.68 C:37 12.62 -8.58 C:41 16.33 -7.85 C:41 15.10 -8.58 27 1 -2 28 2 -1 29 3 -2 4 23 1 5 23 1 25 6 -2 25 7 -1 30 8 -2 31 9 -1 32 10 -2 33 11 -1 12 14 1 12 15 1 13 17 1 13 24 1 14 25 1 15 31 1 16 21 1 16 26 2 17 30 1 18 22 1 18 27 1 19 20 1 19 28 1 20 29 1 21 32 1 22 33 1 24 23 -2 24 26 1 25 27 1 26 30 1 27 31 1 28 30 1 28 32 1 29 31 1 29 33 1 32 33 1', 'C30H50', 410.345, 'C', 'Enc-1223', 2056, 'Igual a M-354', '', '3', 1, NULL, NULL),
(3368, 'Hop-21-ene', 'A-Neogammacer-21-ene', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][CH2:15][C@:14]3([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@:4]([CH3:23])([CH3:24])[C@:5]1([H])[CH2:6][CH2:7][C@:8]23[CH3:26])[C@@:18]4([CH3:28])[CH2:19][CH2:20][C:21]5=[C:22]([CH3:30])[CH3:29]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC[C@](C)(C)[C@]1([H])CC[C@]23C)[C@@]4(C)CCC5=C(C)C', '[H][C@@:56]45[CH2:23][CH2:33][C@:42]3([CH3:17])[C@:48]([H])([CH2:24][CH2:21][C@:51]2([H])[C@@:37]1([CH3:16])[CH2:40][CH2:19][CH2:42][C@:33]([CH3:33])([CH3:22])[C@:56]1([H])[CH2:19][CH2:33][C@:42]23[CH3:17])[C@@:44]4([CH3:15])[CH2:39][CH2:28][C:136]5=[C:121]([CH3:23])[CH3:19]', '34 38 C:5 12.01 -10.02 C:10 12.01 -8.57 C:1 10.75 -7.84 C:2 9.51 -8.57 C:3 9.51 -10.02 C:4 10.75 -10.75 C:6 13.25 -10.75 C:7 14.51 -10.02 C:8 14.51 -8.57 C:9 13.25 -7.84 C:14 15.74 -7.84 C:13 15.74 -6.39 C:12 14.51 -5.65 C:11 13.25 -6.39 C:15 17.01 -8.57 C:16 18.28 -7.84 C:17 18.28 -6.39 C:18 17.01 -5.65 C:24 9.89 -12.00 C:23 11.59 -11.92 C:25 12.01 -7.12 C:26 14.51 -7.12 C:27 15.74 -9.29 H 12.01 -10.96 H 13.25 -8.77 C:21 19.31 -5.41 C:20 18.73 -4.11 C:19 17.31 -4.27 H 15.74 -5.27 C:22 20.70 -5.68 C:29 21.15 -7.01 C:30 21.62 -4.63 C:28 17.01 -7.05 H 18.28 -5.27 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 2 30 31 1 30 32 1 18 33 -2 17 34 -1', '34 38 C 12.01 -10.02 C 12.01 -8.57 C 10.75 -7.84 C 9.51 -8.57 C 9.51 -10.02 C 10.75 -10.75 C 13.25 -10.75 C 14.51 -10.02 C 14.51 -8.57 C 13.25 -7.84 C 15.74 -7.84 C 15.74 -6.39 C 14.51 -5.65 C 13.25 -6.39 C 17.01 -8.57 C 18.28 -7.84 C 18.28 -6.39 C 17.01 -5.65 C 9.89 -12.00 C 11.59 -11.92 C 12.01 -7.12 C 14.51 -7.12 C 15.74 -9.29 H 12.01 -10.96 H 13.25 -8.77 C 19.31 -5.41 C 18.73 -4.11 C 17.31 -4.27 H 15.74 -5.27 C 20.70 -5.68 C 21.15 -7.01 C 21.62 -4.63 C 17.01 -7.05 H 18.28 -5.27 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 2 30 31 1 30 32 1 18 33 -2 17 34 -1', '34 38 C:56 12.01 -10.02 C:37 12.01 -8.57 C:40 10.75 -7.84 C:19 9.51 -8.57 C:42 9.51 -10.02 C:33 10.75 -10.75 C:19 13.25 -10.75 C:33 14.51 -10.02 C:42 14.51 -8.57 C:51 13.25 -7.84 C:42 15.74 -7.84 C:48 15.74 -6.39 C:24 14.51 -5.65 C:21 13.25 -6.39 C:33 17.01 -8.57 C:23 18.28 -7.84 C:56 18.28 -6.39 C:44 17.01 -5.65 C:22 9.89 -12.00 C:33 11.59 -11.92 C:16 12.01 -7.12 C:17 14.51 -7.12 C:17 15.74 -9.29 H 12.01 -10.96 H 13.25 -8.77 C:136 19.31 -5.41 C:28 18.73 -4.11 C:39 17.31 -4.27 H 15.74 -5.27 C:121 20.70 -5.68 C:19 21.15 -7.01 C:23 21.62 -4.63 C:15 17.01 -7.05 H 18.28 -5.27 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 2 30 31 1 30 32 1 18 33 -2 17 34 -1', 'C30H50', 410.353, 'C', 'Enc-1223b', 2056, 'Igual a M-355', '', '3', 1, NULL, NULL),
(3369, 'Hopane', 'A-Neogammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][CH2:15][C@:14]3([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@:4]([CH3:23])([CH3:24])[C@:5]1([H])[CH2:6][CH2:7][C@:8]23[CH3:26])[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@@H:21]5[CH:22]([CH3:30])[CH3:29]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC[C@](C)(C)[C@]1([H])CC[C@]23C)[C@@]4(C)CC[C@@H]5C(C)C', '[H][C@@:55]45[CH2:23][CH2:34][C@:42]3([CH3:17])[C@:49]([H])([CH2:24][CH2:21][C@:51]2([H])[C@@:38]1([CH3:16])[CH2:40][CH2:19][CH2:42][C@:33]([CH3:33])([CH3:22])[C@:56]1([H])[CH2:19][CH2:33][C@:42]23[CH3:17])[C@@:44]4([CH3:16])[CH2:42][CH2:28][C@@H:48]5[CH:32]([CH3:24])[CH3:23]', '34 38 C:5 12.01 -10.02 C:10 12.01 -8.57 C:1 10.75 -7.84 C:2 9.51 -8.57 C:3 9.51 -10.02 C:4 10.75 -10.75 C:6 13.25 -10.75 C:7 14.51 -10.02 C:8 14.51 -8.57 C:9 13.25 -7.84 C:14 15.74 -7.84 C:13 15.74 -6.39 C:12 14.51 -5.65 C:11 13.25 -6.39 C:15 17.01 -8.57 C:16 18.28 -7.84 C:17 18.28 -6.39 C:18 17.01 -5.65 C:24 9.89 -12.00 C:23 11.59 -11.92 C:25 12.01 -7.12 C:26 14.51 -7.12 C:27 15.74 -9.29 H 12.01 -10.96 H 13.25 -8.77 C:21 19.31 -5.41 C:20 18.73 -4.11 C:19 17.31 -4.27 H 15.74 -5.27 C:22 20.70 -5.68 C:29 21.15 -7.01 C:30 21.62 -4.63 C:28 17.01 -7.05 H 18.28 -5.27 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1', '34 38 C 12.01 -10.02 C 12.01 -8.57 C 10.75 -7.84 C 9.51 -8.57 C 9.51 -10.02 C 10.75 -10.75 C 13.25 -10.75 C 14.51 -10.02 C 14.51 -8.57 C 13.25 -7.84 C 15.74 -7.84 C 15.74 -6.39 C 14.51 -5.65 C 13.25 -6.39 C 17.01 -8.57 C 18.28 -7.84 C 18.28 -6.39 C 17.01 -5.65 C 9.89 -12.00 C 11.59 -11.92 C 12.01 -7.12 C 14.51 -7.12 C 15.74 -9.29 H 12.01 -10.96 H 13.25 -8.77 C 19.31 -5.41 C 18.73 -4.11 C 17.31 -4.27 H 15.74 -5.27 C 20.70 -5.68 C 21.15 -7.01 C 21.62 -4.63 C 17.01 -7.05 H 18.28 -5.27 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1', '34 38 C:56 12.01 -10.02 C:38 12.01 -8.57 C:40 10.75 -7.84 C:19 9.51 -8.57 C:42 9.51 -10.02 C:33 10.75 -10.75 C:19 13.25 -10.75 C:33 14.51 -10.02 C:42 14.51 -8.57 C:51 13.25 -7.84 C:42 15.74 -7.84 C:49 15.74 -6.39 C:24 14.51 -5.65 C:21 13.25 -6.39 C:34 17.01 -8.57 C:23 18.28 -7.84 C:55 18.28 -6.39 C:44 17.01 -5.65 C:22 9.89 -12.00 C:33 11.59 -11.92 C:16 12.01 -7.12 C:17 14.51 -7.12 C:17 15.74 -9.29 H 12.01 -10.96 H 13.25 -8.77 C:48 19.31 -5.41 C:28 18.73 -4.11 C:42 17.31 -4.27 H 15.74 -5.27 C:32 20.70 -5.68 C:23 21.15 -7.01 C:24 21.62 -4.63 C:16 17.01 -7.05 H 18.28 -5.27 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1', 'C30H52', 412.353, 'C', 'Enc-1226b', 2056, 'Igual a M-330', '', '3', 1, NULL, NULL),
(3370, 'l7aH-Hopane', '17aH-A-Neogammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@:17]45[CH2:16][CH2:15][C@:14]3([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@:4]([CH3:23])([CH3:24])[C@:5]1([H])[CH2:6][CH2:7][C@:8]23[CH3:26])[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@@H:21]5[CH:22]([CH3:30])[CH3:29]', '[H][C@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC[C@](C)(C)[C@]1([H])CC[C@]23C)[C@@]4(C)CC[C@@H]5C(C)C', '[H][C@:49]45[CH2:22][CH2:27][C@:42]3([CH3:17])[C@:39]([H])([CH2:24][CH2:22][C@:51]2([H])[C@@:38]1([CH3:16])[CH2:40][CH2:19][CH2:42][C@:33]([CH3:34])([CH3:22])[C@:57]1([H])[CH2:19][CH2:33][C@:42]23[CH3:16])[C@@:44]4([CH3:22])[CH2:42][CH2:25][C@@H:48]5[CH:31]([CH3:24])[CH3:18]', '34 38 C:5 12.01 -10.02 C:10 12.01 -8.57 C:1 10.75 -7.84 C:2 9.51 -8.57 C:3 9.51 -10.02 C:4 10.75 -10.75 C:6 13.25 -10.75 C:7 14.51 -10.02 C:8 14.51 -8.57 C:9 13.25 -7.84 C:14 15.74 -7.84 C:13 15.74 -6.39 C:12 14.51 -5.65 C:11 13.25 -6.39 C:15 17.01 -8.57 C:16 18.28 -7.84 C:17 18.28 -6.39 C:18 17.01 -5.65 C:24 9.89 -12.00 C:23 11.59 -11.92 C:25 12.01 -7.12 C:26 14.51 -7.12 C:27 15.74 -9.29 H 12.01 -10.96 H 13.25 -8.77 C:21 19.31 -5.41 C:20 18.73 -4.11 C:19 17.31 -4.27 H 15.74 -5.27 C:22 20.70 -5.68 C:29 21.15 -7.01 C:30 21.62 -4.63 C:28 17.01 -7.05 H 18.28 -5.27 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -2', '34 38 C 12.01 -10.02 C 12.01 -8.57 C 10.75 -7.84 C 9.51 -8.57 C 9.51 -10.02 C 10.75 -10.75 C 13.25 -10.75 C 14.51 -10.02 C 14.51 -8.57 C 13.25 -7.84 C 15.74 -7.84 C 15.74 -6.39 C 14.51 -5.65 C 13.25 -6.39 C 17.01 -8.57 C 18.28 -7.84 C 18.28 -6.39 C 17.01 -5.65 C 9.89 -12.00 C 11.59 -11.92 C 12.01 -7.12 C 14.51 -7.12 C 15.74 -9.29 H 12.01 -10.96 H 13.25 -8.77 C 19.31 -5.41 C 18.73 -4.11 C 17.31 -4.27 H 15.74 -5.27 C 20.70 -5.68 C 21.15 -7.01 C 21.62 -4.63 C 17.01 -7.05 H 18.28 -5.27 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -2', '34 38 C:57 12.01 -10.02 C:38 12.01 -8.57 C:40 10.75 -7.84 C:19 9.51 -8.57 C:42 9.51 -10.02 C:33 10.75 -10.75 C:19 13.25 -10.75 C:33 14.51 -10.02 C:42 14.51 -8.57 C:51 13.25 -7.84 C:42 15.74 -7.84 C:39 15.74 -6.39 C:24 14.51 -5.65 C:22 13.25 -6.39 C:27 17.01 -8.57 C:22 18.28 -7.84 C:49 18.28 -6.39 C:44 17.01 -5.65 C:22 9.89 -12.00 C:34 11.59 -11.92 C:16 12.01 -7.12 C:16 14.51 -7.12 C:17 15.74 -9.29 H 12.01 -10.96 H 13.25 -8.77 C:48 19.31 -5.41 C:25 18.73 -4.11 C:42 17.31 -4.27 H 15.74 -5.27 C:31 20.70 -5.68 C:18 21.15 -7.01 C:24 21.62 -4.63 C:22 17.01 -7.05 H 18.28 -5.27 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -2', 'C30H52', 412.353, 'C', 'Enc-1227', 2442, 'Igual a M-331', '', '3', 1, NULL, NULL),
(3371, 'Moretane (isohopane)', '21aH-A-neogammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][CH2:15][C@:14]3([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@:4]([CH3:23])([CH3:24])[C@:5]1([H])[CH2:6][CH2:7][C@:8]23[CH3:26])[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@H:21]5[CH:22]([CH3:30])[CH3:29]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC[C@](C)(C)[C@]1([H])CC[C@]23C)[C@@]4(C)CC[C@H]5C(C)C', '[H][C@@:53]45[CH2:22][CH2:33][C@:42]3([CH3:17])[C@:49]([H])([CH2:23][CH2:21][C@:51]2([H])[C@@:38]1([CH3:16])[CH2:40][CH2:19][CH2:42][C@:33]([CH3:33])([CH3:22])[C@:56]1([H])[CH2:19][CH2:33][C@:42]23[CH3:17])[C@@:45]4([CH3:15])[CH2:40][CH2:24][C@H:46]5[CH:29]([CH3:22])[CH3:18]', '34 38 C:5 12.01 -10.02 C:10 12.01 -8.57 C:1 10.75 -7.84 C:2 9.51 -8.57 C:3 9.51 -10.02 C:4 10.75 -10.75 C:6 13.25 -10.75 C:7 14.51 -10.02 C:8 14.51 -8.57 C:9 13.25 -7.84 C:14 15.74 -7.84 C:13 15.74 -6.39 C:12 14.51 -5.65 C:11 13.25 -6.39 C:15 17.01 -8.57 C:16 18.28 -7.84 C:17 18.28 -6.39 C:18 17.01 -5.65 C:24 9.89 -12.00 C:23 11.59 -11.92 C:25 12.01 -7.12 C:26 14.51 -7.12 C:27 15.74 -9.29 H 12.01 -10.96 H 13.25 -8.77 C:21 19.31 -5.41 C:20 18.73 -4.11 C:19 17.31 -4.27 H 15.74 -5.27 C:22 20.70 -5.68 C:29 21.14 -7.01 C:30 21.61 -4.63 C:28 17.01 -7.05 H 18.28 -5.27 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -1 30 31 1 30 32 1 18 33 -2 17 34 -1', '34 38 C 12.01 -10.02 C 12.01 -8.57 C 10.75 -7.84 C 9.51 -8.57 C 9.51 -10.02 C 10.75 -10.75 C 13.25 -10.75 C 14.51 -10.02 C 14.51 -8.57 C 13.25 -7.84 C 15.74 -7.84 C 15.74 -6.39 C 14.51 -5.65 C 13.25 -6.39 C 17.01 -8.57 C 18.28 -7.84 C 18.28 -6.39 C 17.01 -5.65 C 9.89 -12.00 C 11.59 -11.92 C 12.01 -7.12 C 14.51 -7.12 C 15.74 -9.29 H 12.01 -10.96 H 13.25 -8.77 C 19.31 -5.41 C 18.73 -4.11 C 17.31 -4.27 H 15.74 -5.27 C 20.70 -5.68 C 21.14 -7.01 C 21.61 -4.63 C 17.01 -7.05 H 18.28 -5.27 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -1 30 31 1 30 32 1 18 33 -2 17 34 -1', '34 38 C:56 12.01 -10.02 C:38 12.01 -8.57 C:40 10.75 -7.84 C:19 9.51 -8.57 C:42 9.51 -10.02 C:33 10.75 -10.75 C:19 13.25 -10.75 C:33 14.51 -10.02 C:42 14.51 -8.57 C:51 13.25 -7.84 C:42 15.74 -7.84 C:49 15.74 -6.39 C:23 14.51 -5.65 C:21 13.25 -6.39 C:33 17.01 -8.57 C:22 18.28 -7.84 C:53 18.28 -6.39 C:45 17.01 -5.65 C:22 9.89 -12.00 C:33 11.59 -11.92 C:16 12.01 -7.12 C:17 14.51 -7.12 C:17 15.74 -9.29 H 12.01 -10.96 H 13.25 -8.77 C:46 19.31 -5.41 C:24 18.73 -4.11 C:40 17.31 -4.27 H 15.74 -5.27 C:29 20.70 -5.68 C:18 21.14 -7.01 C:22 21.61 -4.63 C:15 17.01 -7.05 H 18.28 -5.27 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -1 30 31 1 30 32 1 18 33 -2 17 34 -1', 'C30H52', 412.353, 'C', 'Enc-1228', 2056, 'Igual a M-332', '', '3', 1, NULL, NULL),
(3372, 'l7aH-moretane', '17aH,21aH-A-Neogammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@:17]45[CH2:16][CH2:15][C@:14]3([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@:4]([CH3:23])([CH3:24])[C@:5]1([H])[CH2:6][CH2:7][C@:8]23[CH3:26])[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@H:21]5[CH:22]([CH3:30])[CH3:29]', '[H][C@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC[C@](C)(C)[C@]1([H])CC[C@]23C)[C@@]4(C)CC[C@H]5C(C)C', '[H][C@:51]45[CH2:20][CH2:33][C@:41]3([CH3:17])[C@:43]([H])([CH2:24][CH2:22][C@:51]2([H])[C@@:38]1([CH3:16])[CH2:40][CH2:19][CH2:42][C@:33]([CH3:34])([CH3:22])[C@:57]1([H])[CH2:19][CH2:33][C@:42]23[CH3:22])[C@@:44]4([CH3:23])[CH2:44][CH2:27][C@H:48]5[CH:29]([CH3:27])[CH3:22]', '34 38 C:5 12.01 -10.02 C:10 12.01 -8.57 C:1 10.75 -7.84 C:2 9.51 -8.57 C:3 9.51 -10.02 C:4 10.75 -10.75 C:6 13.25 -10.75 C:7 14.51 -10.02 C:8 14.51 -8.57 C:9 13.25 -7.84 C:14 15.74 -7.84 C:13 15.74 -6.39 C:12 14.51 -5.65 C:11 13.25 -6.39 C:15 17.01 -8.57 C:16 18.28 -7.84 C:17 18.28 -6.39 C:18 17.01 -5.65 C:24 9.89 -12.00 C:23 11.59 -11.92 C:25 12.01 -7.12 C:26 14.51 -7.12 C:27 15.74 -9.29 H 12.01 -10.96 H 13.25 -8.77 C:21 19.31 -5.41 C:20 18.73 -4.11 C:19 17.31 -4.27 H 15.74 -5.27 C:22 20.70 -5.68 C:29 21.15 -7.01 C:30 21.62 -4.63 C:28 17.01 -7.05 H 18.28 -5.27 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -1 30 31 1 30 32 1 18 33 -2 17 34 -2', '34 38 C 12.01 -10.02 C 12.01 -8.57 C 10.75 -7.84 C 9.51 -8.57 C 9.51 -10.02 C 10.75 -10.75 C 13.25 -10.75 C 14.51 -10.02 C 14.51 -8.57 C 13.25 -7.84 C 15.74 -7.84 C 15.74 -6.39 C 14.51 -5.65 C 13.25 -6.39 C 17.01 -8.57 C 18.28 -7.84 C 18.28 -6.39 C 17.01 -5.65 C 9.89 -12.00 C 11.59 -11.92 C 12.01 -7.12 C 14.51 -7.12 C 15.74 -9.29 H 12.01 -10.96 H 13.25 -8.77 C 19.31 -5.41 C 18.73 -4.11 C 17.31 -4.27 H 15.74 -5.27 C 20.70 -5.68 C 21.15 -7.01 C 21.62 -4.63 C 17.01 -7.05 H 18.28 -5.27 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -1 30 31 1 30 32 1 18 33 -2 17 34 -2', '34 38 C:57 12.01 -10.02 C:38 12.01 -8.57 C:40 10.75 -7.84 C:19 9.51 -8.57 C:42 9.51 -10.02 C:33 10.75 -10.75 C:19 13.25 -10.75 C:33 14.51 -10.02 C:42 14.51 -8.57 C:51 13.25 -7.84 C:41 15.74 -7.84 C:43 15.74 -6.39 C:24 14.51 -5.65 C:22 13.25 -6.39 C:33 17.01 -8.57 C:20 18.28 -7.84 C:51 18.28 -6.39 C:44 17.01 -5.65 C:22 9.89 -12.00 C:34 11.59 -11.92 C:16 12.01 -7.12 C:22 14.51 -7.12 C:17 15.74 -9.29 H 12.01 -10.96 H 13.25 -8.77 C:48 19.31 -5.41 C:27 18.73 -4.11 C:44 17.31 -4.27 H 15.74 -5.27 C:29 20.70 -5.68 C:22 21.15 -7.01 C:27 21.62 -4.63 C:23 17.01 -7.05 H 18.28 -5.27 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -1 30 31 1 30 32 1 18 33 -2 17 34 -2', 'C30H52', 412.353, 'C', 'Enc-1229', 2442, 'Igual a M-333', '', '3', 1, NULL, NULL),
(3373, 'Moretenone', '3-Oxo-21aH-A-neogammacer-22(29)-ene', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][CH2:15][C@:14]3([CH3:27])[C@:13]([H])([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]23[CH3:26])[C@@:18]4([CH3:28])[CH2:19][CH2:20][CH:21]5[C:22](=[CH2:29])[CH3:30]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC(=O)[C@](C)(C)[C@]1([H])CC[C@]23C)[C@@]4(C)CCC5C(=C)C', '[H][C@@:54]45[CH2:21][CH2:33][C@:42]3([CH3:17])[C@:49]([H])([CH2:24][CH2:22][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@:42]23[CH3:17])[C@@:44]4([CH3:15])[CH2:40][CH2:27][CH:48]5[C:148](=[CH2:110])[CH3:20]', '35 39 C:5 12.63 -10.02 C:10 12.63 -8.57 C:1 11.37 -7.84 C:2 10.13 -8.57 C:3 10.13 -10.02 C:4 11.37 -10.75 C:6 13.87 -10.75 C:7 15.13 -10.02 C:8 15.13 -8.57 C:9 13.87 -7.84 C:14 16.36 -7.84 C:13 16.36 -6.39 C:12 15.13 -5.65 C:11 13.87 -6.39 C:15 17.63 -8.57 C:16 18.90 -7.84 C:17 18.90 -6.39 C:18 17.63 -5.65 C:24 10.51 -12.00 C:23 12.21 -11.92 C:25 12.63 -7.12 C:26 15.13 -7.12 C:27 16.36 -9.29 H 12.63 -10.96 H 13.87 -8.77 C:21 19.93 -5.41 C:20 19.35 -4.11 C:19 17.93 -4.27 H 16.36 -5.27 C:22 21.32 -5.68 C:29 21.76 -7.01 C:30 22.23 -4.63 C:28 17.63 -7.05 H 18.90 -5.27 O 8.92 -10.73 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 1 30 31 2 30 32 1 18 33 -2 17 34 -1 5 35 2', '35 39 C 12.63 -10.02 C 12.63 -8.57 C 11.37 -7.84 C 10.13 -8.57 C 10.13 -10.02 C 11.37 -10.75 C 13.87 -10.75 C 15.13 -10.02 C 15.13 -8.57 C 13.87 -7.84 C 16.36 -7.84 C 16.36 -6.39 C 15.13 -5.65 C 13.87 -6.39 C 17.63 -8.57 C 18.90 -7.84 C 18.90 -6.39 C 17.63 -5.65 C 10.51 -12.00 C 12.21 -11.92 C 12.63 -7.12 C 15.13 -7.12 C 16.36 -9.29 H 12.63 -10.96 H 13.87 -8.77 C 19.93 -5.41 C 19.35 -4.11 C 17.93 -4.27 H 16.36 -5.27 C 21.32 -5.68 C 21.76 -7.01 C 22.23 -4.63 C 17.63 -7.05 H 18.90 -5.27 O 8.92 -10.73 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 1 30 31 2 30 32 1 18 33 -2 17 34 -1 5 35 2', '35 39 C:55 12.63 -10.02 C:37 12.63 -8.57 C:40 11.37 -7.84 C:34 10.13 -8.57 C:218 10.13 -10.02 C:47 11.37 -10.75 C:20 13.87 -10.75 C:33 15.13 -10.02 C:42 15.13 -8.57 C:50 13.87 -7.84 C:42 16.36 -7.84 C:49 16.36 -6.39 C:24 15.13 -5.65 C:22 13.87 -6.39 C:33 17.63 -8.57 C:21 18.90 -7.84 C:54 18.90 -6.39 C:44 17.63 -5.65 C:21 10.51 -12.00 C:27 12.21 -11.92 C:16 12.63 -7.12 C:17 15.13 -7.12 C:17 16.36 -9.29 H 12.63 -10.96 H 13.87 -8.77 C:48 19.93 -5.41 C:27 19.35 -4.11 C:40 17.93 -4.27 H 16.36 -5.27 C:148 21.32 -5.68 C:110 21.76 -7.01 C:20 22.23 -4.63 C:15 17.63 -7.05 H 18.90 -5.27 O 8.92 -10.73 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 1 30 31 2 30 32 1 18 33 -2 17 34 -1 5 35 2', 'C30H48O', 424.352, 'C', 'Enc-1231b', 1500, '', '', '3', 1, NULL, NULL),
(3374, 'Dryocrassol', '(22S)-30-Hydroxy-A-neogammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:22]([CH3:29])([CH2:30]O)[C@H:21]1[CH2:20][CH2:19][C@@:18]2([CH3:28])[C@@:17]1([H])[CH2:16][CH2:15][C@:14]5([CH3:27])[C@:13]2([H])[CH2:12][CH2:11][C@:9]4([H])[C@@:10]3([CH3:25])[CH2:1][CH2:2][CH2:3][C@:4]([CH3:23])([CH3:24])[C@:5]3([H])[CH2:6][CH2:7][C@:8]45[CH3:26]', '[H][C@@](C)(CO)[C@H]1CC[C@@]2(C)[C@@]1([H])CC[C@]5(C)[C@]2([H])CC[C@]4([H])[C@@]3(C)CCC[C@](C)(C)[C@]3([H])CC[C@]45C', '[H][C@@:40]([CH3:18])([CH2:68]O)[C@H:43]1[CH2:27][CH2:42][C@@:45]2([CH3:16])[C@@:54]1([H])[CH2:23][CH2:34][C@:42]5([CH3:17])[C@:50]2([H])[CH2:24][CH2:21][C@:51]4([H])[C@@:38]3([CH3:16])[CH2:41][CH2:19][CH2:42][C@:33]([CH3:33])([CH3:22])[C@:56]3([H])[CH2:19][CH2:33][C@:42]45[CH3:17]', '36 40 C:5 11.34 -10.02 C:10 11.34 -8.57 C:1 10.08 -7.84 C:2 8.84 -8.57 C:3 8.84 -10.02 C:4 10.08 -10.75 C:6 12.58 -10.75 C:7 13.84 -10.02 C:8 13.84 -8.57 C:9 12.58 -7.84 C:14 15.07 -7.84 C:13 15.07 -6.39 C:12 13.84 -5.65 C:11 12.58 -6.39 C:15 16.34 -8.57 C:16 17.61 -7.84 C:17 17.61 -6.39 C:18 16.34 -5.65 C:24 9.22 -12.00 C:23 10.92 -11.92 C:25 11.34 -7.12 C:26 13.84 -7.12 C:27 15.07 -9.29 H 11.34 -10.96 H 12.58 -8.77 C:21 18.64 -5.41 C:20 18.06 -4.11 C:19 16.64 -4.27 H 15.07 -5.27 C:22 20.03 -5.68 C:29 20.47 -7.01 C:30 20.94 -4.63 C:28 16.34 -7.05 H 17.61 -5.27 H 21.41 -5.95 O 22.32 -4.90 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 -2 32 36 1', '36 40 C 11.34 -10.02 C 11.34 -8.57 C 10.08 -7.84 C 8.84 -8.57 C 8.84 -10.02 C 10.08 -10.75 C 12.58 -10.75 C 13.84 -10.02 C 13.84 -8.57 C 12.58 -7.84 C 15.07 -7.84 C 15.07 -6.39 C 13.84 -5.65 C 12.58 -6.39 C 16.34 -8.57 C 17.61 -7.84 C 17.61 -6.39 C 16.34 -5.65 C 9.22 -12.00 C 10.92 -11.92 C 11.34 -7.12 C 13.84 -7.12 C 15.07 -9.29 H 11.34 -10.96 H 12.58 -8.77 C 18.64 -5.41 C 18.06 -4.11 C 16.64 -4.27 H 15.07 -5.27 C 20.03 -5.68 C 20.47 -7.01 C 20.94 -4.63 C 16.34 -7.05 H 17.61 -5.27 H 21.41 -5.95 O 22.32 -4.90 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 -2 32 36 1', '36 40 C:56 11.34 -10.02 C:38 11.34 -8.57 C:41 10.08 -7.84 C:19 8.84 -8.57 C:42 8.84 -10.02 C:33 10.08 -10.75 C:19 12.58 -10.75 C:33 13.84 -10.02 C:42 13.84 -8.57 C:51 12.58 -7.84 C:42 15.07 -7.84 C:50 15.07 -6.39 C:24 13.84 -5.65 C:21 12.58 -6.39 C:34 16.34 -8.57 C:23 17.61 -7.84 C:54 17.61 -6.39 C:45 16.34 -5.65 C:22 9.22 -12.00 C:33 10.92 -11.92 C:16 11.34 -7.12 C:17 13.84 -7.12 C:17 15.07 -9.29 H 11.34 -10.96 H 12.58 -8.77 C:43 18.64 -5.41 C:27 18.06 -4.11 C:42 16.64 -4.27 H 15.07 -5.27 C:40 20.03 -5.68 C:18 20.47 -7.01 C:68 20.94 -4.63 C:16 16.34 -7.05 H 17.61 -5.27 H 21.41 -5.95 O 22.32 -4.90 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 -2 32 36 1', 'C30H52O', 428.36, 'C', 'Enc-1241b', 1057, '', '', '3', 1, NULL, NULL),
(3375, 'Hydroxyhopane (diplopterol)', '22-Hydroxy-A-neogammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][CH2:15][C@:14]3([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@@:4]([CH3:24])([CH3:23])[C@:5]1([H])[CH2:6][CH2:7][C@:8]23[CH3:26])[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@@H:21]5[C@@:22]([CH3:30])([CH3:29])O', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC[C@@](C)(C)[C@]1([H])CC[C@]23C)[C@@]4(C)CC[C@@H]5[C@@](C)(C)O', '[H][C@@:55]45[CH2:22][CH2:35][C@:42]3([CH3:17])[C@:50]([H])([CH2:25][CH2:21][C@:51]2([H])[C@@:38]1([CH3:16])[CH2:41][CH2:19][CH2:42][C@@:33]([CH3:22])([CH3:34])[C@:56]1([H])[CH2:19][CH2:34][C@:42]23[CH3:17])[C@@:44]4([CH3:17])[CH2:42][CH2:27][C@@H:52]5[C@@:73]([CH3:32])([CH3:30])O', '35 39 O 21.86 -5.95 H 18.06 -5.27 H 11.79 -10.96 H 15.52 -5.27 H 13.03 -8.77 C:29 20.92 -7.01 C:23 11.37 -11.92 C:24 9.67 -12.00 C:28 16.79 -7.05 C:25 11.79 -7.12 C:27 15.52 -9.29 C:26 14.29 -7.12 C:2 9.29 -8.57 C:30 21.39 -4.63 C:20 18.51 -4.11 C:3 9.29 -10.02 C:1 10.53 -7.84 C:16 18.06 -7.84 C:19 17.09 -4.27 C:12 14.29 -5.65 C:11 13.03 -6.39 C:6 13.03 -10.75 C:15 16.79 -8.57 C:7 14.29 -10.02 C:21 19.09 -5.41 C:22 20.48 -5.68 C:4 10.53 -10.75 C:17 18.06 -6.39 C:5 11.79 -10.02 C:13 15.52 -6.39 C:9 13.03 -7.84 C:18 16.79 -5.65 C:10 11.79 -8.57 C:14 15.52 -7.84 C:8 14.29 -8.57 26 1 -2 28 2 -1 29 3 -2 30 4 -1 31 5 -2 6 26 1 27 7 -2 27 8 -1 32 9 -2 33 10 -1 34 11 -2 35 12 -1 13 16 1 13 17 1 14 26 1 15 19 1 15 25 1 16 27 1 17 33 1 18 23 1 18 28 1 19 32 1 20 21 1 20 30 1 21 31 1 22 24 1 22 29 1 23 34 1 24 35 1 25 26 -2 25 28 1 27 29 1 28 32 1 29 33 1 30 32 1 30 34 1 31 33 1 31 35 1 34 35 1', '35 39 O 21.86 -5.95 H 18.06 -5.27 H 11.79 -10.96 H 15.52 -5.27 H 13.03 -8.77 C 20.92 -7.01 C 11.37 -11.92 C 9.67 -12.00 C 16.79 -7.05 C 11.79 -7.12 C 15.52 -9.29 C 14.29 -7.12 C 9.29 -8.57 C 21.39 -4.63 C 18.51 -4.11 C 9.29 -10.02 C 10.53 -7.84 C 18.06 -7.84 C 17.09 -4.27 C 14.29 -5.65 C 13.03 -6.39 C 13.03 -10.75 C 16.79 -8.57 C 14.29 -10.02 C 19.09 -5.41 C 20.48 -5.68 C 10.53 -10.75 C 18.06 -6.39 C 11.79 -10.02 C 15.52 -6.39 C 13.03 -7.84 C 16.79 -5.65 C 11.79 -8.57 C 15.52 -7.84 C 14.29 -8.57 26 1 -2 28 2 -1 29 3 -2 30 4 -1 31 5 -2 6 26 1 27 7 -2 27 8 -1 32 9 -2 33 10 -1 34 11 -2 35 12 -1 13 16 1 13 17 1 14 26 1 15 19 1 15 25 1 16 27 1 17 33 1 18 23 1 18 28 1 19 32 1 20 21 1 20 30 1 21 31 1 22 24 1 22 29 1 23 34 1 24 35 1 25 26 -2 25 28 1 27 29 1 28 32 1 29 33 1 30 32 1 30 34 1 31 33 1 31 35 1 34 35 1', '35 39 O 21.86 -5.95 H 18.06 -5.27 H 11.79 -10.96 H 15.52 -5.27 H 13.03 -8.77 C:30 20.92 -7.01 C:34 11.37 -11.92 C:22 9.67 -12.00 C:17 16.79 -7.05 C:16 11.79 -7.12 C:17 15.52 -9.29 C:17 14.29 -7.12 C:19 9.29 -8.57 C:32 21.39 -4.63 C:27 18.51 -4.11 C:42 9.29 -10.02 C:41 10.53 -7.84 C:22 18.06 -7.84 C:42 17.09 -4.27 C:25 14.29 -5.65 C:21 13.03 -6.39 C:19 13.03 -10.75 C:35 16.79 -8.57 C:34 14.29 -10.02 C:52 19.09 -5.41 C:73 20.48 -5.68 C:33 10.53 -10.75 C:55 18.06 -6.39 C:56 11.79 -10.02 C:50 15.52 -6.39 C:51 13.03 -7.84 C:44 16.79 -5.65 C:38 11.79 -8.57 C:42 15.52 -7.84 C:42 14.29 -8.57 26 1 -2 28 2 -1 29 3 -2 30 4 -1 31 5 -2 6 26 1 27 7 -2 27 8 -1 32 9 -2 33 10 -1 34 11 -2 35 12 -1 13 16 1 13 17 1 14 26 1 15 19 1 15 25 1 16 27 1 17 33 1 18 23 1 18 28 1 19 32 1 20 21 1 20 30 1 21 31 1 22 24 1 22 29 1 23 34 1 24 35 1 25 26 -2 25 28 1 27 29 1 28 32 1 29 33 1 30 32 1 30 34 1 31 33 1 31 35 1 34 35 1', 'C30H52O', 428.352, 'C', 'Enc-1242', 1057, 'Igual a M-334', '', '3', 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
(3376, 'Neriifoliol', '(22R)-29-Hydroxy-A-neogammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][CH2:15][C@:14]3([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@:4]([CH3:23])([CH3:24])[C@:5]1([H])[CH2:6][CH2:7][C@:8]23[CH3:26])[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@@H:21]5[CH:22]([CH3:30])[CH2:29]O', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC[C@](C)(C)[C@]1([H])CC[C@]23C)[C@@]4(C)CC[C@@H]5C(C)CO', '[H][C@@:54]45[CH2:22][CH2:34][C@:42]3([CH3:16])[C@:49]([H])([CH2:24][CH2:21][C@:51]2([H])[C@@:38]1([CH3:16])[CH2:40][CH2:19][CH2:42][C@:33]([CH3:33])([CH3:22])[C@:56]1([H])[CH2:19][CH2:33][C@:42]23[CH3:17])[C@@:45]4([CH3:16])[CH2:42][CH2:26][C@@H:41]5[CH:39]([CH3:22])[CH2:68]O', '35 39 C:5 11.56 -10.02 C:10 11.56 -8.57 C:1 10.30 -7.84 C:2 9.06 -8.57 C:3 9.06 -10.02 C:4 10.30 -10.75 C:6 12.80 -10.75 C:7 14.06 -10.02 C:8 14.06 -8.57 C:9 12.80 -7.84 C:14 15.29 -7.84 C:13 15.29 -6.39 C:12 14.06 -5.65 C:11 12.80 -6.39 C:15 16.56 -8.57 C:16 17.83 -7.84 C:17 17.83 -6.39 C:18 16.56 -5.65 C:24 9.44 -12.00 C:23 11.14 -11.92 C:25 11.56 -7.12 C:26 14.06 -7.12 C:27 15.29 -9.29 H 11.56 -10.96 H 12.80 -8.77 C:21 18.86 -5.41 C:20 18.28 -4.11 C:19 16.86 -4.27 H 15.29 -5.27 C:22 20.25 -5.68 C:29 20.69 -7.01 C:30 21.16 -4.63 C:28 16.56 -7.05 H 17.83 -5.27 O 22.07 -7.30 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 31 35 1', '35 39 C 11.56 -10.02 C 11.56 -8.57 C 10.30 -7.84 C 9.06 -8.57 C 9.06 -10.02 C 10.30 -10.75 C 12.80 -10.75 C 14.06 -10.02 C 14.06 -8.57 C 12.80 -7.84 C 15.29 -7.84 C 15.29 -6.39 C 14.06 -5.65 C 12.80 -6.39 C 16.56 -8.57 C 17.83 -7.84 C 17.83 -6.39 C 16.56 -5.65 C 9.44 -12.00 C 11.14 -11.92 C 11.56 -7.12 C 14.06 -7.12 C 15.29 -9.29 H 11.56 -10.96 H 12.80 -8.77 C 18.86 -5.41 C 18.28 -4.11 C 16.86 -4.27 H 15.29 -5.27 C 20.25 -5.68 C 20.69 -7.01 C 21.16 -4.63 C 16.56 -7.05 H 17.83 -5.27 O 22.07 -7.30 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 31 35 1', '35 39 C:56 11.56 -10.02 C:38 11.56 -8.57 C:40 10.30 -7.84 C:19 9.06 -8.57 C:42 9.06 -10.02 C:33 10.30 -10.75 C:19 12.80 -10.75 C:33 14.06 -10.02 C:42 14.06 -8.57 C:51 12.80 -7.84 C:42 15.29 -7.84 C:49 15.29 -6.39 C:24 14.06 -5.65 C:21 12.80 -6.39 C:34 16.56 -8.57 C:22 17.83 -7.84 C:54 17.83 -6.39 C:45 16.56 -5.65 C:22 9.44 -12.00 C:33 11.14 -11.92 C:16 11.56 -7.12 C:17 14.06 -7.12 C:16 15.29 -9.29 H 11.56 -10.96 H 12.80 -8.77 C:41 18.86 -5.41 C:26 18.28 -4.11 C:42 16.86 -4.27 H 15.29 -5.27 C:39 20.25 -5.68 C:68 20.69 -7.01 C:22 21.16 -4.63 C:16 16.56 -7.05 H 17.83 -5.27 O 22.07 -7.30 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 31 35 1', 'C30H52O', 428.352, 'C', 'Enc-1245', 1057, 'Igual a M-335', '', '3', 1, NULL, NULL),
(3377, 'Mollugogenol-b', '3b,6a-dihydroxy-A-neogammacer-15:17(21)-diene', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@:13]35[CH2:12][CH2:11][C@@:9]1([H])[C@@:8]([CH3:26])([CH2:7][C@H:6](O)[C@@:5]2([H])[C@@:4]([CH3:23])([CH3:24])[C@@H:3](O)[CH2:2][CH2:1][C@:10]12[CH3:25])[C@:14]3([CH3:27])[CH:15]=[CH:16][C:17]4=[C:21]([CH:22]([CH3:30])[CH3:29])[CH2:20][CH2:19][C@@:18]45[CH3:28]', '[H][C@]35CC[C@@]1([H])[C@@](C)(C[C@H](O)[C@@]2([H])[C@@](C)(C)[C@@H](O)CC[C@]12C)[C@]3(C)C=CC4=C(C(C)C)CC[C@@]45C', '[H][C@:47]35[CH2:22][CH2:22][C@@:50]1([H])[C@@:43]([CH3:19])([CH2:40][C@H:69](O)[C@@:61]2([H])[C@@:39]([CH3:31])([CH3:17])[C@@H:79](O)[CH2:27][CH2:39][C@:39]12[CH3:15])[C@:46]3([CH3:17])[CH:120]=[CH:135][C:139]4=[C:141]([CH:27]([CH3:21])[CH3:22])[CH2:28][CH2:46][C@@:48]45[CH3:20]', '35 39 H 16.88 -5.24 H 14.41 -8.73 H 13.17 -10.90 C:30 22.73 -4.61 C:29 22.26 -6.98 C:23 12.75 -11.85 C:24 11.06 -11.93 C:27 16.88 -9.24 C:28 18.15 -7.02 C:26 15.66 -7.08 C:25 13.17 -7.08 O 9.49 -10.67 O 14.39 -12.08 C:16 19.41 -7.80 C:15 18.15 -8.53 C:20 19.86 -4.09 C:2 10.69 -8.53 C:19 18.45 -4.25 C:1 11.92 -7.80 C:12 15.66 -5.62 C:11 14.41 -6.36 C:7 15.66 -9.97 C:17 19.41 -6.36 C:21 20.44 -5.38 C:22 21.82 -5.65 C:3 10.69 -9.97 C:6 14.41 -10.69 C:4 11.92 -10.69 C:14 16.88 -7.80 C:13 16.88 -6.36 C:9 14.41 -7.80 C:18 18.15 -5.62 C:8 15.66 -8.53 C:10 13.17 -8.53 C:5 13.17 -9.97 30 1 -1 31 2 -2 35 3 -2 4 25 1 5 25 1 28 6 -2 28 7 -1 29 8 -2 32 9 -2 33 10 -1 34 11 -1 26 12 -1 27 13 -2 14 15 2 14 23 1 15 29 1 16 18 1 16 24 1 17 19 1 17 26 1 18 32 1 19 34 1 20 21 1 20 30 1 21 31 1 22 27 1 22 33 1 23 24 2 23 32 1 24 25 1 26 28 1 27 35 1 28 35 1 29 30 1 29 33 1 30 32 1 31 33 1 31 34 1 34 35 1', '35 39 H 16.88 -5.24 H 14.41 -8.73 H 13.17 -10.90 C 22.73 -4.61 C 22.26 -6.98 C 12.75 -11.85 C 11.06 -11.93 C 16.88 -9.24 C 18.15 -7.02 C 15.66 -7.08 C 13.17 -7.08 O 9.49 -10.67 O 14.39 -12.08 C 19.41 -7.80 C 18.15 -8.53 C 19.86 -4.09 C 10.69 -8.53 C 18.45 -4.25 C 11.92 -7.80 C 15.66 -5.62 C 14.41 -6.36 C 15.66 -9.97 C 19.41 -6.36 C 20.44 -5.38 C 21.82 -5.65 C 10.69 -9.97 C 14.41 -10.69 C 11.92 -10.69 C 16.88 -7.80 C 16.88 -6.36 C 14.41 -7.80 C 18.15 -5.62 C 15.66 -8.53 C 13.17 -8.53 C 13.17 -9.97 30 1 -1 31 2 -2 35 3 -2 4 25 1 5 25 1 28 6 -2 28 7 -1 29 8 -2 32 9 -2 33 10 -1 34 11 -1 26 12 -1 27 13 -2 14 15 2 14 23 1 15 29 1 16 18 1 16 24 1 17 19 1 17 26 1 18 32 1 19 34 1 20 21 1 20 30 1 21 31 1 22 27 1 22 33 1 23 24 2 23 32 1 24 25 1 26 28 1 27 35 1 28 35 1 29 30 1 29 33 1 30 32 1 31 33 1 31 34 1 34 35 1', '35 39 H 16.88 -5.24 H 14.41 -8.73 H 13.17 -10.90 C:21 22.73 -4.61 C:22 22.26 -6.98 C:31 12.75 -11.85 C:17 11.06 -11.93 C:17 16.88 -9.24 C:20 18.15 -7.02 C:19 15.66 -7.08 C:15 13.17 -7.08 O 9.49 -10.67 O 14.39 -12.08 C:135 19.41 -7.80 C:120 18.15 -8.53 C:28 19.86 -4.09 C:27 10.69 -8.53 C:46 18.45 -4.25 C:39 11.92 -7.80 C:22 15.66 -5.62 C:22 14.41 -6.36 C:40 15.66 -9.97 C:139 19.41 -6.36 C:141 20.44 -5.38 C:27 21.82 -5.65 C:79 10.69 -9.97 C:69 14.41 -10.69 C:39 11.92 -10.69 C:46 16.88 -7.80 C:47 16.88 -6.36 C:50 14.41 -7.80 C:48 18.15 -5.62 C:43 15.66 -8.53 C:39 13.17 -8.53 C:61 13.17 -9.97 30 1 -1 31 2 -2 35 3 -2 4 25 1 5 25 1 28 6 -2 28 7 -1 29 8 -2 32 9 -2 33 10 -1 34 11 -1 26 12 -1 27 13 -2 14 15 2 14 23 1 15 29 1 16 18 1 16 24 1 17 19 1 17 26 1 18 32 1 19 34 1 20 21 1 20 30 1 21 31 1 22 27 1 22 33 1 23 24 2 23 32 1 24 25 1 26 28 1 27 35 1 28 35 1 29 30 1 29 33 1 30 32 1 31 33 1 31 34 1 34 35 1', 'C30H48O2', 440.344, 'C', 'Enc-1249', 805, 'Igual a M-363', '', '3', 1, NULL, NULL),
(3378, 'hydroxyhopanone (22-Hydroxyhopanone)', '22-Hydroxy-3-oxo-A-neogammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][CH2:15][C@:14]3([CH3:27])[C@:13]([H])([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]23[CH3:26])[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@@H:21]5[C:22]([CH3:30])([CH3:29])O', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC(=O)[C@](C)(C)[C@]1([H])CC[C@]23C)[C@@]4(C)CC[C@@H]5C(C)(C)O', '[H][C@@:54]45[CH2:22][CH2:34][C@:42]3([CH3:17])[C@:50]([H])([CH2:24][CH2:22][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@:42]23[CH3:17])[C@@:44]4([CH3:16])[CH2:41][CH2:27][C@@H:51]5[C:74]([CH3:31])([CH3:29])O', '36 40 C:5 12.40 -10.02 C:10 12.40 -8.57 C:1 11.14 -7.84 C:2 9.90 -8.57 C:3 9.90 -10.02 C:4 11.14 -10.75 C:6 13.64 -10.75 C:7 14.90 -10.02 C:8 14.90 -8.57 C:9 13.64 -7.84 C:14 16.13 -7.84 C:13 16.13 -6.39 C:12 14.90 -5.65 C:11 13.64 -6.39 C:15 17.40 -8.57 C:16 18.67 -7.84 C:17 18.67 -6.39 C:18 17.40 -5.65 C:24 10.28 -12.00 C:23 11.98 -11.92 C:25 12.40 -7.12 C:26 14.90 -7.12 C:27 16.13 -9.29 H 12.40 -10.96 H 13.64 -8.77 C:21 19.70 -5.41 C:20 19.12 -4.11 C:19 17.70 -4.27 H 16.13 -5.27 C:22 21.09 -5.68 C:29 21.53 -7.01 C:30 22.00 -4.63 C:28 17.40 -7.05 H 18.67 -5.27 O 8.69 -10.73 O 22.47 -5.95 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 5 35 2 30 36 1', '36 40 C 12.40 -10.02 C 12.40 -8.57 C 11.14 -7.84 C 9.90 -8.57 C 9.90 -10.02 C 11.14 -10.75 C 13.64 -10.75 C 14.90 -10.02 C 14.90 -8.57 C 13.64 -7.84 C 16.13 -7.84 C 16.13 -6.39 C 14.90 -5.65 C 13.64 -6.39 C 17.40 -8.57 C 18.67 -7.84 C 18.67 -6.39 C 17.40 -5.65 C 10.28 -12.00 C 11.98 -11.92 C 12.40 -7.12 C 14.90 -7.12 C 16.13 -9.29 H 12.40 -10.96 H 13.64 -8.77 C 19.70 -5.41 C 19.12 -4.11 C 17.70 -4.27 H 16.13 -5.27 C 21.09 -5.68 C 21.53 -7.01 C 22.00 -4.63 C 17.40 -7.05 H 18.67 -5.27 O 8.69 -10.73 O 22.47 -5.95 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 5 35 2 30 36 1', '36 40 C:55 12.40 -10.02 C:37 12.40 -8.57 C:40 11.14 -7.84 C:34 9.90 -8.57 C:218 9.90 -10.02 C:47 11.14 -10.75 C:20 13.64 -10.75 C:33 14.90 -10.02 C:42 14.90 -8.57 C:50 13.64 -7.84 C:42 16.13 -7.84 C:50 16.13 -6.39 C:24 14.90 -5.65 C:22 13.64 -6.39 C:34 17.40 -8.57 C:22 18.67 -7.84 C:54 18.67 -6.39 C:44 17.40 -5.65 C:21 10.28 -12.00 C:27 11.98 -11.92 C:16 12.40 -7.12 C:17 14.90 -7.12 C:17 16.13 -9.29 H 12.40 -10.96 H 13.64 -8.77 C:51 19.70 -5.41 C:27 19.12 -4.11 C:41 17.70 -4.27 H 16.13 -5.27 C:74 21.09 -5.68 C:29 21.53 -7.01 C:31 22.00 -4.63 C:16 17.40 -7.05 H 18.67 -5.27 O 8.69 -10.73 O 22.47 -5.95 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 5 35 2 30 36 1', 'C30H50O2', 442.352, 'C', 'Enc-1253b', 1801, 'Igual a M-338', '', '3', 1, NULL, NULL),
(3379, 'Zeorinone', '22-Hydroxy-6-oxo-A-neogammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][CH2:15][C@:14]3([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@:4]([CH3:23])([CH3:24])[C@:5]1([H])[C:6](=O)[CH2:7][C@:8]23[CH3:26])[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@@H:21]5[C:22]([CH3:30])([CH3:29])O', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC[C@](C)(C)[C@]1([H])C(=O)C[C@]23C)[C@@]4(C)CC[C@@H]5C(C)(C)O', '[H][C@@:54]45[CH2:22][CH2:35][C@:42]3([CH3:18])[C@:50]([H])([CH2:24][CH2:22][C@:51]2([H])[C@@:44]1([CH3:17])[CH2:41][CH2:19][CH2:43][C@:33]([CH3:33])([CH3:22])[C@:67]1([H])[C:214](=O)[CH2:52][C@:49]23[CH3:17])[C@@:44]4([CH3:16])[CH2:42][CH2:27][C@@H:51]5[C:74]([CH3:31])([CH3:29])O', '36 40 C:5 11.79 -9.97 C:10 11.79 -8.51 C:1 10.53 -7.78 C:2 9.29 -8.51 C:3 9.29 -9.97 C:4 10.53 -10.70 C:6 13.03 -10.70 C:7 14.29 -9.97 C:8 14.29 -8.51 C:9 13.03 -7.78 C:14 15.52 -7.78 C:13 15.52 -6.33 C:12 14.29 -5.59 C:11 13.03 -6.33 C:15 16.79 -8.51 C:16 18.06 -7.78 C:17 18.06 -6.33 C:18 16.79 -5.59 C:24 9.67 -11.95 C:23 11.37 -11.87 C:25 11.79 -7.06 C:26 14.29 -7.06 C:27 15.52 -9.24 H 11.79 -10.91 H 13.03 -8.72 C:21 19.09 -5.35 C:20 18.51 -4.05 C:19 17.09 -4.21 H 15.52 -5.21 C:22 20.48 -5.62 C:29 20.92 -6.95 C:30 21.39 -4.57 C:28 16.79 -6.99 H 18.06 -5.21 O 13.01 -12.10 O 21.86 -5.89 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 7 35 2 30 36 1', '36 40 C 11.79 -9.97 C 11.79 -8.51 C 10.53 -7.78 C 9.29 -8.51 C 9.29 -9.97 C 10.53 -10.70 C 13.03 -10.70 C 14.29 -9.97 C 14.29 -8.51 C 13.03 -7.78 C 15.52 -7.78 C 15.52 -6.33 C 14.29 -5.59 C 13.03 -6.33 C 16.79 -8.51 C 18.06 -7.78 C 18.06 -6.33 C 16.79 -5.59 C 9.67 -11.95 C 11.37 -11.87 C 11.79 -7.06 C 14.29 -7.06 C 15.52 -9.24 H 11.79 -10.91 H 13.03 -8.72 C 19.09 -5.35 C 18.51 -4.05 C 17.09 -4.21 H 15.52 -5.21 C 20.48 -5.62 C 20.92 -6.95 C 21.39 -4.57 C 16.79 -6.99 H 18.06 -5.21 O 13.01 -12.10 O 21.86 -5.89 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 7 35 2 30 36 1', '36 40 C:67 11.79 -9.97 C:44 11.79 -8.51 C:41 10.53 -7.78 C:19 9.29 -8.51 C:43 9.29 -9.97 C:33 10.53 -10.70 C:214 13.03 -10.70 C:52 14.29 -9.97 C:49 14.29 -8.51 C:51 13.03 -7.78 C:42 15.52 -7.78 C:50 15.52 -6.33 C:24 14.29 -5.59 C:22 13.03 -6.33 C:35 16.79 -8.51 C:22 18.06 -7.78 C:54 18.06 -6.33 C:44 16.79 -5.59 C:22 9.67 -11.95 C:33 11.37 -11.87 C:17 11.79 -7.06 C:17 14.29 -7.06 C:18 15.52 -9.24 H 11.79 -10.91 H 13.03 -8.72 C:51 19.09 -5.35 C:27 18.51 -4.05 C:42 17.09 -4.21 H 15.52 -5.21 C:74 20.48 -5.62 C:29 20.92 -6.95 C:31 21.39 -4.57 C:16 16.79 -6.99 H 18.06 -5.21 O 13.01 -12.10 O 21.86 -5.89 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 7 35 2 30 36 1', 'C30H50O2', 442.352, 'C', 'Enc-1255', 2444, 'Igual a M-339', '', '3', 1, NULL, NULL),
(3380, '7b,22-Dihydroxyhopane', '7b,22-Dihydroxy-A-neogammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][CH2:15][C@:14]3([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@:4]([CH3:23])([CH3:24])[C@:5]1([H])[CH2:6][C@H:7](O)[C@:8]23[CH3:26])[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@@H:21]5[C:22]([CH3:30])([CH3:29])O', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC[C@](C)(C)[C@]1([H])C[C@H](O)[C@]23C)[C@@]4(C)CC[C@@H]5C(C)(C)O', '[H][C@@:54]45[CH2:22][CH2:38][C@:43]3([CH3:18])[C@:50]([H])([CH2:24][CH2:21][C@:51]2([H])[C@@:37]1([CH3:16])[CH2:40][CH2:19][CH2:42][C@:33]([CH3:33])([CH3:21])[C@:53]1([H])[CH2:30][C@H:73](O)[C@:48]23[CH3:11])[C@@:44]4([CH3:16])[CH2:41][CH2:27][C@@H:52]5[C:74]([CH3:31])([CH3:29])O', '36 40 C:5 11.79 -10.02 C:10 11.79 -8.57 C:1 10.53 -7.84 C:2 9.29 -8.57 C:3 9.29 -10.02 C:4 10.53 -10.75 C:6 13.03 -10.75 C:7 14.29 -10.02 C:8 14.29 -8.57 C:9 13.03 -7.84 C:14 15.52 -7.84 C:13 15.52 -6.39 C:12 14.29 -5.65 C:11 13.03 -6.39 C:15 16.79 -8.57 C:16 18.06 -7.84 C:17 18.06 -6.39 C:18 16.79 -5.65 C:24 9.67 -12.00 C:23 11.37 -11.92 C:25 11.79 -7.12 C:26 14.29 -7.12 C:27 15.52 -9.29 H 11.79 -10.96 H 13.03 -8.77 C:21 19.09 -5.41 C:20 18.51 -4.11 C:19 17.09 -4.27 H 15.52 -5.27 C:22 20.48 -5.68 C:29 20.92 -7.01 C:30 21.39 -4.63 C:28 16.79 -7.05 H 18.06 -5.27 O 15.51 -10.72 O 21.86 -5.95 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 8 35 -1 30 36 1', '36 40 C 11.79 -10.02 C 11.79 -8.57 C 10.53 -7.84 C 9.29 -8.57 C 9.29 -10.02 C 10.53 -10.75 C 13.03 -10.75 C 14.29 -10.02 C 14.29 -8.57 C 13.03 -7.84 C 15.52 -7.84 C 15.52 -6.39 C 14.29 -5.65 C 13.03 -6.39 C 16.79 -8.57 C 18.06 -7.84 C 18.06 -6.39 C 16.79 -5.65 C 9.67 -12.00 C 11.37 -11.92 C 11.79 -7.12 C 14.29 -7.12 C 15.52 -9.29 H 11.79 -10.96 H 13.03 -8.77 C 19.09 -5.41 C 18.51 -4.11 C 17.09 -4.27 H 15.52 -5.27 C 20.48 -5.68 C 20.92 -7.01 C 21.39 -4.63 C 16.79 -7.05 H 18.06 -5.27 O 15.51 -10.72 O 21.86 -5.95 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 8 35 -1 30 36 1', '36 40 C:53 11.79 -10.02 C:37 11.79 -8.57 C:40 10.53 -7.84 C:19 9.29 -8.57 C:42 9.29 -10.02 C:33 10.53 -10.75 C:30 13.03 -10.75 C:73 14.29 -10.02 C:48 14.29 -8.57 C:51 13.03 -7.84 C:43 15.52 -7.84 C:50 15.52 -6.39 C:24 14.29 -5.65 C:21 13.03 -6.39 C:38 16.79 -8.57 C:22 18.06 -7.84 C:54 18.06 -6.39 C:44 16.79 -5.65 C:21 9.67 -12.00 C:33 11.37 -11.92 C:16 11.79 -7.12 C:11 14.29 -7.12 C:18 15.52 -9.29 H 11.79 -10.96 H 13.03 -8.77 C:52 19.09 -5.41 C:27 18.51 -4.11 C:41 17.09 -4.27 H 15.52 -5.27 C:74 20.48 -5.68 C:29 20.92 -7.01 C:31 21.39 -4.63 C:16 16.79 -7.05 H 18.06 -5.27 O 15.51 -10.72 O 21.86 -5.95 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 8 35 -1 30 36 1', 'C30H52O2', 444.352, 'C', 'Enc-1259', 2445, '', '', '3', 1, NULL, NULL),
(3381, 'Dustanin', '15a,22-Dihydroxy-A-neogammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][C@H:15](O)[C@:14]3([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@:4]([CH3:23])([CH3:24])[C@:5]1([H])[CH2:6][CH2:7][C@:8]23[CH3:26])[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@@H:21]5[C:22]([CH3:30])([CH3:29])O', '[H][C@@]45C[C@H](O)[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC[C@](C)(C)[C@]1([H])CC[C@]23C)[C@@]4(C)CC[C@@H]5C(C)(C)O', '[H][C@@:51]45[CH2:33][C@H:75](O)[C@:47]3([CH3:12])[C@:49]([H])([CH2:24][CH2:21][C@:51]2([H])[C@@:38]1([CH3:16])[CH2:40][CH2:19][CH2:42][C@:33]([CH3:33])([CH3:22])[C@:56]1([H])[CH2:19][CH2:37][C@:44]23[CH3:17])[C@@:44]4([CH3:16])[CH2:41][CH2:27][C@@H:51]5[C:72]([CH3:31])([CH3:29])O', '36 40 C:5 11.79 -10.02 C:10 11.79 -8.57 C:1 10.53 -7.84 C:2 9.29 -8.57 C:3 9.29 -10.02 C:4 10.53 -10.75 C:6 13.03 -10.75 C:7 14.29 -10.02 C:8 14.29 -8.57 C:9 13.03 -7.84 C:14 15.52 -7.84 C:13 15.52 -6.39 C:12 14.29 -5.65 C:11 13.03 -6.39 C:15 16.79 -8.57 C:16 18.06 -7.84 C:17 18.06 -6.39 C:18 16.79 -5.65 C:24 9.67 -12.00 C:23 11.37 -11.92 C:25 11.79 -7.12 C:26 14.29 -7.12 C:27 15.52 -9.29 H 11.79 -10.96 H 13.03 -8.77 C:21 19.09 -5.41 C:20 18.51 -4.11 C:19 17.09 -4.27 H 15.52 -5.27 C:22 20.48 -5.68 C:29 20.92 -7.01 C:30 21.39 -4.63 C:28 16.79 -7.05 H 18.06 -5.27 O 21.86 -5.95 O 16.79 -9.97 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 15 36 -2', '36 40 C 11.79 -10.02 C 11.79 -8.57 C 10.53 -7.84 C 9.29 -8.57 C 9.29 -10.02 C 10.53 -10.75 C 13.03 -10.75 C 14.29 -10.02 C 14.29 -8.57 C 13.03 -7.84 C 15.52 -7.84 C 15.52 -6.39 C 14.29 -5.65 C 13.03 -6.39 C 16.79 -8.57 C 18.06 -7.84 C 18.06 -6.39 C 16.79 -5.65 C 9.67 -12.00 C 11.37 -11.92 C 11.79 -7.12 C 14.29 -7.12 C 15.52 -9.29 H 11.79 -10.96 H 13.03 -8.77 C 19.09 -5.41 C 18.51 -4.11 C 17.09 -4.27 H 15.52 -5.27 C 20.48 -5.68 C 20.92 -7.01 C 21.39 -4.63 C 16.79 -7.05 H 18.06 -5.27 O 21.86 -5.95 O 16.79 -9.97 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 15 36 -2', '36 40 C:56 11.79 -10.02 C:38 11.79 -8.57 C:40 10.53 -7.84 C:19 9.29 -8.57 C:42 9.29 -10.02 C:33 10.53 -10.75 C:19 13.03 -10.75 C:37 14.29 -10.02 C:44 14.29 -8.57 C:51 13.03 -7.84 C:47 15.52 -7.84 C:49 15.52 -6.39 C:24 14.29 -5.65 C:21 13.03 -6.39 C:75 16.79 -8.57 C:33 18.06 -7.84 C:51 18.06 -6.39 C:44 16.79 -5.65 C:22 9.67 -12.00 C:33 11.37 -11.92 C:16 11.79 -7.12 C:17 14.29 -7.12 C:12 15.52 -9.29 H 11.79 -10.96 H 13.03 -8.77 C:51 19.09 -5.41 C:27 18.51 -4.11 C:41 17.09 -4.27 H 15.52 -5.27 C:72 20.48 -5.68 C:29 20.92 -7.01 C:31 21.39 -4.63 C:16 16.79 -7.05 H 18.06 -5.27 O 21.86 -5.95 O 16.79 -9.97 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 15 36 -2', 'C30H52O2', 444.352, 'C', 'Enc-1261', 2445, 'Igual a M-342', '', '3', 1, NULL, NULL),
(3382, 'Zeorin', '6a,22-Dihydroxy-A-neogammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][CH2:15][C@:14]1([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@@:9]2([H])[C@@:8]1([CH3:26])[CH2:7][C@H:6](O)[C@@:5]3([H])[C@@:4]([CH3:23])([CH3:24])[CH2:3][CH2:2][CH2:1][C@:10]23[CH3:25])[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@@H:21]5[C:22]([CH3:30])([CH3:29])O', '[H][C@@]45CC[C@]1(C)[C@]([H])(CC[C@@]2([H])[C@@]1(C)C[C@H](O)[C@@]3([H])[C@@](C)(C)CCC[C@]23C)[C@@]4(C)CC[C@@H]5C(C)(C)O', '[H][C@@:54]45[CH2:22][CH2:34][C@:42]1([CH3:17])[C@:50]([H])([CH2:24][CH2:21][C@@:50]2([H])[C@@:43]1([CH3:18])[CH2:46][C@H:69](O)[C@@:61]3([H])[C@@:34]([CH3:37])([CH3:22])[CH2:44][CH2:19][CH2:40][C@:39]23[CH3:17])[C@@:44]4([CH3:16])[CH2:41][CH2:27][C@@H:51]5[C:74]([CH3:31])([CH3:29])O', '36 40 C:5 11.79 -9.97 C:10 11.79 -8.51 C:1 10.53 -7.78 C:2 9.29 -8.51 C:3 9.29 -9.97 C:4 10.53 -10.70 C:6 13.03 -10.70 C:7 14.29 -9.97 C:8 14.29 -8.51 C:9 13.03 -7.78 C:14 15.52 -7.78 C:13 15.52 -6.33 C:12 14.29 -5.59 C:11 13.03 -6.33 C:15 16.79 -8.51 C:16 18.06 -7.78 C:17 18.06 -6.33 C:18 16.79 -5.59 C:24 9.67 -11.95 C:23 11.37 -11.87 C:25 11.79 -7.06 C:26 14.29 -7.06 C:27 15.52 -9.24 H 11.79 -10.91 H 13.03 -8.72 C:21 19.09 -5.35 C:20 18.51 -4.05 C:19 17.09 -4.21 H 15.52 -5.21 C:22 20.48 -5.62 C:29 20.92 -6.95 C:30 21.39 -4.57 C:28 16.79 -6.99 H 18.06 -5.21 O 21.86 -5.89 O 13.01 -12.10 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 7 36 -2', '36 40 C 11.79 -9.97 C 11.79 -8.51 C 10.53 -7.78 C 9.29 -8.51 C 9.29 -9.97 C 10.53 -10.70 C 13.03 -10.70 C 14.29 -9.97 C 14.29 -8.51 C 13.03 -7.78 C 15.52 -7.78 C 15.52 -6.33 C 14.29 -5.59 C 13.03 -6.33 C 16.79 -8.51 C 18.06 -7.78 C 18.06 -6.33 C 16.79 -5.59 C 9.67 -11.95 C 11.37 -11.87 C 11.79 -7.06 C 14.29 -7.06 C 15.52 -9.24 H 11.79 -10.91 H 13.03 -8.72 C 19.09 -5.35 C 18.51 -4.05 C 17.09 -4.21 H 15.52 -5.21 C 20.48 -5.62 C 20.92 -6.95 C 21.39 -4.57 C 16.79 -6.99 H 18.06 -5.21 O 21.86 -5.89 O 13.01 -12.10 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 7 36 -2', '36 40 C:61 11.79 -9.97 C:39 11.79 -8.51 C:40 10.53 -7.78 C:19 9.29 -8.51 C:44 9.29 -9.97 C:34 10.53 -10.70 C:69 13.03 -10.70 C:46 14.29 -9.97 C:43 14.29 -8.51 C:50 13.03 -7.78 C:42 15.52 -7.78 C:50 15.52 -6.33 C:24 14.29 -5.59 C:21 13.03 -6.33 C:34 16.79 -8.51 C:22 18.06 -7.78 C:54 18.06 -6.33 C:44 16.79 -5.59 C:22 9.67 -11.95 C:37 11.37 -11.87 C:17 11.79 -7.06 C:18 14.29 -7.06 C:17 15.52 -9.24 H 11.79 -10.91 H 13.03 -8.72 C:51 19.09 -5.35 C:27 18.51 -4.05 C:41 17.09 -4.21 H 15.52 -5.21 C:74 20.48 -5.62 C:29 20.92 -6.95 C:31 21.39 -4.57 C:16 16.79 -6.99 H 18.06 -5.21 O 21.86 -5.89 O 13.01 -12.10 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 7 36 -2', 'C30H52O2', 444.352, 'C', 'Enc-1262', 587, 'Igual a M-337', '', '3', 1, NULL, NULL),
(3383, 'Swertialactone-d', '1b,3b-Epoxy-21aH-A-neo-2,3-secogammacer-16-en-2,3-olide', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:5]46[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([CH3:28])[CH2:19][CH2:20][C@@H:21]([CH:22]([CH3:29])[CH3:30])[C:17]1=[CH:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[C@@H:1]5O[C@@H:3](O[C:2]5=O)[C@@:4]6([CH3:24])[CH3:23]', '[H][C@@]46CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CC[C@@H](C(C)C)C1=CC[C@]23C)[C@@]4(C)[C@@H]5O[C@@H](OC5=O)[C@@]6(C)C', '[H][C@@:50]46[CH2:18][CH2:34][C@:43]3([CH3:17])[C@:51]([H])([CH2:21][CH2:24][C@:39]2([H])[C@@:47]1([CH3:19])[CH2:29][CH2:30][C@@H:48]([CH:31]([CH3:20])[CH3:21])[C:140]1=[CH:121][CH2:35][C@:43]23[CH3:16])[C@@:37]4([CH3:26])[C@@H:79]5O[C@@H:111](O[C:173]5=O)[C@@:40]6([CH3:19])[CH3:28]', '36 41 H 12.66 -13.93 H 16.27 -8.41 H 13.87 -11.81 C:29 20.97 -10.60 C:30 22.16 -8.45 C:24 10.60 -14.95 C:23 12.26 -14.87 C:28 17.51 -10.14 C:27 16.27 -12.32 C:26 15.08 -10.21 C:25 12.66 -10.21 O 10.29 -8.77 C:16 18.74 -10.91 C:15 17.51 -11.62 C:20 19.18 -7.29 C:19 17.80 -7.45 C:12 15.08 -8.78 C:6 13.87 -13.73 C:11 13.87 -9.50 C:7 15.08 -13.03 O 8.99 -12.49 O 10.24 -11.62 C:2 10.31 -10.17 C:17 18.74 -9.50 C:22 20.97 -9.20 C:21 19.74 -8.55 C:3 10.24 -13.03 C:1 11.44 -10.91 C:4 11.44 -13.73 C:5 12.66 -13.03 C:13 16.27 -9.50 C:9 13.87 -10.91 C:18 17.51 -8.78 C:14 16.27 -10.91 C:8 15.08 -11.62 C:10 12.66 -11.62 30 1 -2 31 2 -1 32 3 -2 4 25 1 5 25 1 29 6 -1 29 7 -2 33 8 -2 34 9 -2 35 10 -1 36 11 -1 12 23 2 13 14 1 13 24 2 14 34 1 15 16 1 15 26 1 16 33 1 17 19 1 17 31 1 18 20 1 18 30 1 19 32 1 20 35 1 21 23 1 27 21 -2 22 27 1 22 28 1 28 23 -2 24 26 1 24 33 1 26 25 -1 27 29 1 28 36 1 29 30 1 30 36 1 31 33 1 31 34 1 32 35 1 32 36 1 34 35 1', '36 41 H 12.66 -13.93 H 16.27 -8.41 H 13.87 -11.81 C 20.97 -10.60 C 22.16 -8.45 C 10.60 -14.95 C 12.26 -14.87 C 17.51 -10.14 C 16.27 -12.32 C 15.08 -10.21 C 12.66 -10.21 O 10.29 -8.77 C 18.74 -10.91 C 17.51 -11.62 C 19.18 -7.29 C 17.80 -7.45 C 15.08 -8.78 C 13.87 -13.73 C 13.87 -9.50 C 15.08 -13.03 O 8.99 -12.49 O 10.24 -11.62 C 10.31 -10.17 C 18.74 -9.50 C 20.97 -9.20 C 19.74 -8.55 C 10.24 -13.03 C 11.44 -10.91 C 11.44 -13.73 C 12.66 -13.03 C 16.27 -9.50 C 13.87 -10.91 C 17.51 -8.78 C 16.27 -10.91 C 15.08 -11.62 C 12.66 -11.62 30 1 -2 31 2 -1 32 3 -2 4 25 1 5 25 1 29 6 -1 29 7 -2 33 8 -2 34 9 -2 35 10 -1 36 11 -1 12 23 2 13 14 1 13 24 2 14 34 1 15 16 1 15 26 1 16 33 1 17 19 1 17 31 1 18 20 1 18 30 1 19 32 1 20 35 1 21 23 1 27 21 -2 22 27 1 22 28 1 28 23 -2 24 26 1 24 33 1 26 25 -1 27 29 1 28 36 1 29 30 1 30 36 1 31 33 1 31 34 1 32 35 1 32 36 1 34 35 1', '36 41 H 12.66 -13.93 H 16.27 -8.41 H 13.87 -11.81 C:20 20.97 -10.60 C:21 22.16 -8.45 C:19 10.60 -14.95 C:28 12.26 -14.87 C:19 17.51 -10.14 C:16 16.27 -12.32 C:17 15.08 -10.21 C:26 12.66 -10.21 O 10.29 -8.77 C:121 18.74 -10.91 C:35 17.51 -11.62 C:30 19.18 -7.29 C:29 17.80 -7.45 C:24 15.08 -8.78 C:18 13.87 -13.73 C:21 13.87 -9.50 C:34 15.08 -13.03 O 8.99 -12.49 O 10.24 -11.62 C:173 10.31 -10.17 C:140 18.74 -9.50 C:31 20.97 -9.20 C:48 19.74 -8.55 C:111 10.24 -13.03 C:79 11.44 -10.91 C:40 11.44 -13.73 C:50 12.66 -13.03 C:39 16.27 -9.50 C:51 13.87 -10.91 C:47 17.51 -8.78 C:43 16.27 -10.91 C:43 15.08 -11.62 C:37 12.66 -11.62 30 1 -2 31 2 -1 32 3 -2 4 25 1 5 25 1 29 6 -1 29 7 -2 33 8 -2 34 9 -2 35 10 -1 36 11 -1 12 23 2 13 14 1 13 24 2 14 34 1 15 16 1 15 26 1 16 33 1 17 19 1 17 31 1 18 20 1 18 30 1 19 32 1 20 35 1 21 23 1 27 21 -2 22 27 1 22 28 1 28 23 -2 24 26 1 24 33 1 26 25 -1 27 29 1 28 36 1 29 30 1 30 36 1 31 33 1 31 34 1 32 35 1 32 36 1 34 35 1', 'C30H46O3', 454.343, 'T+B', 'Enc-1264', 206, '', '', '3', 1, NULL, NULL),
(3384, 'Thysanolactone', '1b,3b-Epoxy-21aH-A-neo-2,3-secogammacer-22(29)-en-2,3-olide', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]56[CH2:16][CH2:15][C@:14]1([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@@:9]4([H])[C@@:8]1([CH3:26])[CH2:7][CH2:6][C@@:5]3([H])[C@@:4]([CH3:23])([CH3:24])[C@@H:3]2O[C:2](=O)[C@@H:1](O2)[C@@:10]34[CH3:25])[C@@:18]5([CH3:28])[CH2:19][CH2:20][C@H:21]6[C:22](=[CH2:29])[CH3:30]', '[H][C@@]56CC[C@]1(C)[C@]([H])(CC[C@@]4([H])[C@@]1(C)CC[C@@]3([H])[C@@](C)(C)[C@@H]2OC(=O)[C@@H](O2)[C@@]34C)[C@@]5(C)CC[C@H]6C(=C)C', '[H][C@@:54]56[CH2:21][CH2:33][C@:43]1([CH3:17])[C@:49]([H])([CH2:23][CH2:22][C@@:48]4([H])[C@@:40]1([CH3:15])[CH2:33][CH2:18][C@@:41]3([H])[C@@:36]([CH3:24])([CH3:19])[C@@H:111]2O[C:172](=O)[C@@H:79](O2)[C@@:42]34[CH3:15])[C@@:44]5([CH3:18])[CH2:40][CH2:27][C@H:48]6[C:148](=[CH2:110])[CH3:20]', '37 42 H 18.74 -8.11 H 12.67 -13.94 H 16.28 -8.42 H 13.87 -11.81 C:29 20.97 -10.61 C:30 22.16 -8.48 C:23 12.27 -14.87 C:24 10.61 -14.95 C:28 17.52 -10.14 C:27 16.28 -12.32 C:26 15.09 -10.21 C:25 12.67 -10.21 O 10.32 -8.78 C:20 19.18 -7.29 C:19 17.81 -7.45 C:16 18.74 -10.91 C:12 15.09 -8.79 C:6 13.87 -13.74 C:11 13.87 -9.50 C:15 17.52 -11.62 C:7 15.09 -13.04 O 8.99 -12.49 O 10.25 -11.62 C:22 20.97 -9.21 C:2 10.32 -10.17 C:3 10.25 -13.04 C:21 19.74 -8.56 C:1 11.45 -10.91 C:17 18.74 -9.50 C:4 11.45 -13.74 C:5 12.67 -13.04 C:13 16.28 -9.50 C:9 13.87 -10.91 C:18 17.52 -8.79 C:14 16.28 -10.91 C:8 15.09 -11.62 C:10 12.67 -11.62 29 1 -1 31 2 -2 32 3 -1 33 4 -2 5 24 2 6 24 1 30 7 -2 30 8 -1 34 9 -2 35 10 -2 36 11 -1 37 12 -1 13 25 2 14 15 1 14 27 1 15 34 1 16 20 1 16 29 1 17 19 1 17 32 1 18 21 1 18 31 1 19 33 1 20 35 1 21 36 1 22 25 1 26 22 -2 23 26 1 23 28 1 27 24 -1 28 25 -2 26 30 1 27 29 1 28 37 1 29 34 1 30 31 1 31 37 1 32 34 1 32 35 1 33 36 1 33 37 1 35 36 1', '37 42 H 18.74 -8.11 H 12.67 -13.94 H 16.28 -8.42 H 13.87 -11.81 C 20.97 -10.61 C 22.16 -8.48 C 12.27 -14.87 C 10.61 -14.95 C 17.52 -10.14 C 16.28 -12.32 C 15.09 -10.21 C 12.67 -10.21 O 10.32 -8.78 C 19.18 -7.29 C 17.81 -7.45 C 18.74 -10.91 C 15.09 -8.79 C 13.87 -13.74 C 13.87 -9.50 C 17.52 -11.62 C 15.09 -13.04 O 8.99 -12.49 O 10.25 -11.62 C 20.97 -9.21 C 10.32 -10.17 C 10.25 -13.04 C 19.74 -8.56 C 11.45 -10.91 C 18.74 -9.50 C 11.45 -13.74 C 12.67 -13.04 C 16.28 -9.50 C 13.87 -10.91 C 17.52 -8.79 C 16.28 -10.91 C 15.09 -11.62 C 12.67 -11.62 29 1 -1 31 2 -2 32 3 -1 33 4 -2 5 24 2 6 24 1 30 7 -2 30 8 -1 34 9 -2 35 10 -2 36 11 -1 37 12 -1 13 25 2 14 15 1 14 27 1 15 34 1 16 20 1 16 29 1 17 19 1 17 32 1 18 21 1 18 31 1 19 33 1 20 35 1 21 36 1 22 25 1 26 22 -2 23 26 1 23 28 1 27 24 -1 28 25 -2 26 30 1 27 29 1 28 37 1 29 34 1 30 31 1 31 37 1 32 34 1 32 35 1 33 36 1 33 37 1 35 36 1', '37 42 H 18.74 -8.11 H 12.67 -13.94 H 16.28 -8.42 H 13.87 -11.81 C:110 20.97 -10.61 C:20 22.16 -8.48 C:24 12.27 -14.87 C:19 10.61 -14.95 C:18 17.52 -10.14 C:17 16.28 -12.32 C:15 15.09 -10.21 C:15 12.67 -10.21 O 10.32 -8.78 C:27 19.18 -7.29 C:40 17.81 -7.45 C:21 18.74 -10.91 C:23 15.09 -8.79 C:18 13.87 -13.74 C:22 13.87 -9.50 C:33 17.52 -11.62 C:33 15.09 -13.04 O 8.99 -12.49 O 10.25 -11.62 C:148 20.97 -9.21 C:172 10.32 -10.17 C:111 10.25 -13.04 C:48 19.74 -8.56 C:79 11.45 -10.91 C:54 18.74 -9.50 C:36 11.45 -13.74 C:41 12.67 -13.04 C:49 16.28 -9.50 C:48 13.87 -10.91 C:44 17.52 -8.79 C:43 16.28 -10.91 C:40 15.09 -11.62 C:42 12.67 -11.62 29 1 -1 31 2 -2 32 3 -1 33 4 -2 5 24 2 6 24 1 30 7 -2 30 8 -1 34 9 -2 35 10 -2 36 11 -1 37 12 -1 13 25 2 14 15 1 14 27 1 15 34 1 16 20 1 16 29 1 17 19 1 17 32 1 18 21 1 18 31 1 19 33 1 20 35 1 21 36 1 22 25 1 26 22 -2 23 26 1 23 28 1 27 24 -1 28 25 -2 26 30 1 27 29 1 28 37 1 29 34 1 30 31 1 31 37 1 32 34 1 32 35 1 33 36 1 33 37 1 35 36 1', 'C30H46O3', 454.351, 'C', 'Enc-1264b', 61, '', '', '3', 1, NULL, NULL),
(3385, 'Missourin acetate', '6a-Acetoxy-A-neogammacer-22(29)-en-30-oic acid', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][CH2:15][C@:14]3([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@@:4]([CH3:24])([CH3:23])[C@:5]1([H])[C@@H:6](O[C:6001]([CH3:6002])=O)[CH2:7][C@:8]23[CH3:26])[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@@H:21]5[C:22](=[CH2:29])[C:30](=O)O', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC[C@@](C)(C)[C@]1([H])[C@@H](OC(C)=O)C[C@]23C)[C@@]4(C)CC[C@@H]5C(=C)C(=O)O', '[H][C@@:55]45[CH2:21][CH2:34][C@:43]3([CH3:17])[C@:50]([H])([CH2:24][CH2:21][C@:49]2([H])[C@@:40]1([CH3:18])[CH2:41][CH2:19][CH2:42][C@@:34]([CH3:23])([CH3:37])[C@:59]1([H])[C@@H:72](O[C:171]([CH3:23])=O)[CH2:41][C@:43]23[CH3:19])[C@@:46]4([CH3:16])[CH2:44][CH2:27][C@@H:40]5[C:144](=[CH2:125])[C:174](=O)O', '40 44 H 17.61 -4.55 H 15.07 -4.55 H 12.58 -8.05 H 11.34 -10.24 C:29 20.47 -6.29 C:23 10.92 -11.20 C:24 9.22 -11.28 C:28 16.34 -6.33 C:25 11.34 -6.40 C:27 15.07 -8.57 C:26 13.84 -6.40 O 22.32 -4.18 O 20.48 -2.59 O 12.56 -11.43 C:2 8.84 -7.85 C:20 18.06 -3.39 C:3 8.84 -9.30 C:1 10.08 -7.12 C:16 17.61 -7.12 C:19 16.64 -3.55 C:12 13.84 -4.93 C:11 12.58 -5.67 C:15 16.34 -7.85 C:7 13.84 -9.30 C:22 20.03 -4.96 C:30 20.94 -3.91 C:6 12.58 -10.03 C:21 18.64 -4.69 C:4 10.08 -10.03 C:17 17.61 -5.67 C:13 15.07 -5.67 C:9 12.58 -7.12 C:5 11.34 -9.30 C:18 16.34 -4.93 C:10 11.34 -7.85 C:14 15.07 -7.12 C:8 13.84 -7.85 C:6001 13.76 -12.15 C:6002 13.76 -13.55 O 14.99 -11.47 30 1 -1 31 2 -1 32 3 -2 33 4 -2 5 25 2 29 6 -2 29 7 -1 34 8 -2 35 9 -1 36 10 -2 37 11 -1 12 26 2 13 26 1 27 14 -2 15 17 1 15 18 1 16 20 1 16 28 1 17 29 1 18 35 1 19 23 1 19 30 1 20 34 1 21 22 1 21 31 1 22 32 1 23 36 1 24 27 1 24 37 1 25 26 1 28 25 -2 27 33 1 28 30 1 29 33 1 30 34 1 31 34 1 31 36 1 32 35 1 32 37 1 33 35 1 36 37 1 14 38 1 38 39 1 38 40 2', '40 44 H 17.61 -4.55 H 15.07 -4.55 H 12.58 -8.05 H 11.34 -10.24 C 20.47 -6.29 C 10.92 -11.20 C 9.22 -11.28 C 16.34 -6.33 C 11.34 -6.40 C 15.07 -8.57 C 13.84 -6.40 O 22.32 -4.18 O 20.48 -2.59 O 12.56 -11.43 C 8.84 -7.85 C 18.06 -3.39 C 8.84 -9.30 C 10.08 -7.12 C 17.61 -7.12 C 16.64 -3.55 C 13.84 -4.93 C 12.58 -5.67 C 16.34 -7.85 C 13.84 -9.30 C 20.03 -4.96 C 20.94 -3.91 C 12.58 -10.03 C 18.64 -4.69 C 10.08 -10.03 C 17.61 -5.67 C 15.07 -5.67 C 12.58 -7.12 C 11.34 -9.30 C 16.34 -4.93 C 11.34 -7.85 C 15.07 -7.12 C 13.84 -7.85 C 13.76 -12.15 C 13.76 -13.55 O 14.99 -11.47 30 1 -1 31 2 -1 32 3 -2 33 4 -2 5 25 2 29 6 -2 29 7 -1 34 8 -2 35 9 -1 36 10 -2 37 11 -1 12 26 2 13 26 1 27 14 -2 15 17 1 15 18 1 16 20 1 16 28 1 17 29 1 18 35 1 19 23 1 19 30 1 20 34 1 21 22 1 21 31 1 22 32 1 23 36 1 24 27 1 24 37 1 25 26 1 28 25 -2 27 33 1 28 30 1 29 33 1 30 34 1 31 34 1 31 36 1 32 35 1 32 37 1 33 35 1 36 37 1 14 38 1 38 39 1 38 40 2', '40 44 H 17.61 -4.55 H 15.07 -4.55 H 12.58 -8.05 H 11.34 -10.24 C:125 20.47 -6.29 C:37 10.92 -11.20 C:23 9.22 -11.28 C:16 16.34 -6.33 C:18 11.34 -6.40 C:17 15.07 -8.57 C:19 13.84 -6.40 O 22.32 -4.18 O 20.48 -2.59 O 12.56 -11.43 C:19 8.84 -7.85 C:27 18.06 -3.39 C:42 8.84 -9.30 C:41 10.08 -7.12 C:21 17.61 -7.12 C:44 16.64 -3.55 C:24 13.84 -4.93 C:21 12.58 -5.67 C:34 16.34 -7.85 C:41 13.84 -9.30 C:144 20.03 -4.96 C:174 20.94 -3.91 C:72 12.58 -10.03 C:40 18.64 -4.69 C:34 10.08 -10.03 C:55 17.61 -5.67 C:50 15.07 -5.67 C:49 12.58 -7.12 C:59 11.34 -9.30 C:46 16.34 -4.93 C:40 11.34 -7.85 C:43 15.07 -7.12 C:43 13.84 -7.85 C:171 13.76 -12.15 C:23 13.76 -13.55 O 14.99 -11.47 30 1 -1 31 2 -1 32 3 -2 33 4 -2 5 25 2 29 6 -2 29 7 -1 34 8 -2 35 9 -1 36 10 -2 37 11 -1 12 26 2 13 26 1 27 14 -2 15 17 1 15 18 1 16 20 1 16 28 1 17 29 1 18 35 1 19 23 1 19 30 1 20 34 1 21 22 1 21 31 1 22 32 1 23 36 1 24 27 1 24 37 1 25 26 1 28 25 -2 27 33 1 28 30 1 29 33 1 30 34 1 31 34 1 31 36 1 32 35 1 32 37 1 33 35 1 36 37 1 14 38 1 38 39 1 38 40 2', 'C32H50O4', 498.372, 'C', 'Enc-1265', 2455, '', '', '3', 1, NULL, NULL),
(3386, 'Orton acetal', '17a,30-Epoxy-(30R)-methoxy-A-neogammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@:21]46[CH2:20][CH2:19][C@:18]5([CH3:28])[C@@:13]3([H])[CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][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]45O[C@@H:30](O[CH3:3001])[C@H:22]6[CH3:29]', '[H][C@]46CC[C@]5(C)[C@@]3([H])CC[C@]2([H])[C@@]1(C)CCC[C@](C)(C)[C@]1([H])CC[C@@]2(C)[C@]3(C)CC[C@@]45O[C@@H](OC)[C@H]6C', '[H][C@:40]46[CH2:28][CH2:40][C@:49]5([CH3:16])[C@@:47]3([H])[CH2:24][CH2:22][C@:51]2([H])[C@@:38]1([CH3:16])[CH2:40][CH2:19][CH2:42][C@:33]([CH3:33])([CH3:22])[C@:56]1([H])[CH2:19][CH2:33][C@@:43]2([CH3:16])[C@:41]3([CH3:18])[CH2:38][CH2:22][C@@:98]45O[C@@H:106](O[CH3:55])[C@H:56]6[CH3:10]', '37 42 H 19.41 -7.81 H 11.43 -14.07 H 12.71 -11.87 H 15.21 -8.34 C:3001 22.23 -11.17 C:29 21.33 -8.57 C:23 11.01 -15.04 C:24 9.30 -15.12 C:25 11.43 -10.21 C:26 13.96 -10.21 C:27 15.21 -12.38 C:28 16.50 -10.14 C:2 8.92 -11.67 C:3 8.92 -13.13 C:1 10.17 -10.93 C:20 18.21 -7.17 C:11 12.71 -9.48 C:12 13.96 -8.72 C:6 12.71 -13.86 C:7 13.96 -13.13 C:19 16.79 -7.33 C:15 16.50 -11.67 C:16 17.75 -10.93 O 20.85 -11.50 O 18.56 -10.55 C:22 20.05 -9.18 C:30 19.89 -10.47 C:4 10.17 -13.86 C:21 18.79 -8.48 C:5 11.43 -13.13 C:9 12.71 -10.93 C:13 15.21 -9.48 C:10 11.43 -11.67 C:8 13.96 -11.67 C:14 15.21 -10.93 C:18 16.50 -8.72 C:17 17.75 -9.48 29 1 -1 30 2 -2 31 3 -2 32 4 -1 5 24 1 26 6 -2 28 7 -2 28 8 -1 33 9 -1 34 10 -1 35 11 -2 36 12 -2 13 14 1 13 15 1 14 28 1 15 33 1 16 21 1 16 29 1 17 18 1 17 31 1 18 32 1 19 20 1 19 30 1 20 34 1 21 36 1 22 23 1 22 35 1 23 37 1 27 24 -2 25 27 1 37 25 -1 26 27 1 26 29 1 28 30 1 29 37 1 30 33 1 31 33 1 31 34 1 32 35 1 32 36 1 34 35 1 36 37 1', '37 42 H 19.41 -7.81 H 11.43 -14.07 H 12.71 -11.87 H 15.21 -8.34 C 22.23 -11.17 C 21.33 -8.57 C 11.01 -15.04 C 9.30 -15.12 C 11.43 -10.21 C 13.96 -10.21 C 15.21 -12.38 C 16.50 -10.14 C 8.92 -11.67 C 8.92 -13.13 C 10.17 -10.93 C 18.21 -7.17 C 12.71 -9.48 C 13.96 -8.72 C 12.71 -13.86 C 13.96 -13.13 C 16.79 -7.33 C 16.50 -11.67 C 17.75 -10.93 O 20.85 -11.50 O 18.56 -10.55 C 20.05 -9.18 C 19.89 -10.47 C 10.17 -13.86 C 18.79 -8.48 C 11.43 -13.13 C 12.71 -10.93 C 15.21 -9.48 C 11.43 -11.67 C 13.96 -11.67 C 15.21 -10.93 C 16.50 -8.72 C 17.75 -9.48 29 1 -1 30 2 -2 31 3 -2 32 4 -1 5 24 1 26 6 -2 28 7 -2 28 8 -1 33 9 -1 34 10 -1 35 11 -2 36 12 -2 13 14 1 13 15 1 14 28 1 15 33 1 16 21 1 16 29 1 17 18 1 17 31 1 18 32 1 19 20 1 19 30 1 20 34 1 21 36 1 22 23 1 22 35 1 23 37 1 27 24 -2 25 27 1 37 25 -1 26 27 1 26 29 1 28 30 1 29 37 1 30 33 1 31 33 1 31 34 1 32 35 1 32 36 1 34 35 1 36 37 1', '37 42 H 19.41 -7.81 H 11.43 -14.07 H 12.71 -11.87 H 15.21 -8.34 C:55 22.23 -11.17 C:10 21.33 -8.57 C:33 11.01 -15.04 C:22 9.30 -15.12 C:16 11.43 -10.21 C:16 13.96 -10.21 C:18 15.21 -12.38 C:16 16.50 -10.14 C:19 8.92 -11.67 C:42 8.92 -13.13 C:40 10.17 -10.93 C:28 18.21 -7.17 C:22 12.71 -9.48 C:24 13.96 -8.72 C:19 12.71 -13.86 C:33 13.96 -13.13 C:40 16.79 -7.33 C:38 16.50 -11.67 C:22 17.75 -10.93 O 20.85 -11.50 O 18.56 -10.55 C:56 20.05 -9.18 C:106 19.89 -10.47 C:33 10.17 -13.86 C:40 18.79 -8.48 C:56 11.43 -13.13 C:51 12.71 -10.93 C:47 15.21 -9.48 C:38 11.43 -11.67 C:43 13.96 -11.67 C:41 15.21 -10.93 C:49 16.50 -8.72 C:98 17.75 -9.48 29 1 -1 30 2 -2 31 3 -2 32 4 -1 5 24 1 26 6 -2 28 7 -2 28 8 -1 33 9 -1 34 10 -1 35 11 -2 36 12 -2 13 14 1 13 15 1 14 28 1 15 33 1 16 21 1 16 29 1 17 18 1 17 31 1 18 32 1 19 20 1 19 30 1 20 34 1 21 36 1 22 23 1 22 35 1 23 37 1 27 24 -2 25 27 1 37 25 -1 26 27 1 26 29 1 28 30 1 29 37 1 30 33 1 31 33 1 31 34 1 32 35 1 32 36 1 34 35 1 36 37 1', 'C31H52O2', 456.362, 'C', 'Enc-1268a', 27, '', '', '3', 1, NULL, NULL),
(3387, '22,25-Dihydroxy-1-oxohopane 25-acetate', '25-Acetoxy-22-hydroxy-1-oxo-A-neogammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][CH2:15][C@:14]1([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@@:9]3([H])[C@@:8]1([CH3:26])[CH2:7][CH2:6][C@@:5]2([H])[C@@:4]([CH3:23])([CH3:24])[CH2:3][CH2:2][C:1](=O)[C@@:10]23[CH2:25]O[C:25001]([CH3:25002])=O)[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@@H:21]5[C:22]([CH3:30])([CH3:29])O', '[H][C@@]45CC[C@]1(C)[C@]([H])(CC[C@@]3([H])[C@@]1(C)CC[C@@]2([H])[C@@](C)(C)CCC(=O)[C@@]23COC(C)=O)[C@@]4(C)CC[C@@H]5C(C)(C)O', '[H][C@@:54]45[CH2:22][CH2:34][C@:42]1([CH3:17])[C@:50]([H])([CH2:24][CH2:24][C@@:41]3([H])[C@@:43]1([CH3:17])[CH2:33][CH2:21][C@@:57]2([H])[C@@:33]([CH3:32])([CH3:23])[CH2:42][CH2:37][C:213](=O)[C@@:55]23[CH2:64]O[C:171]([CH3:21])=O)[C@@:44]4([CH3:16])[CH2:41][CH2:27][C@@H:51]5[C:74]([CH3:31])([CH3:29])O', '40 44 C:5 11.79 -10.36 C:10 11.79 -8.91 C:1 10.53 -8.18 C:2 9.29 -8.91 C:3 9.29 -10.36 C:4 10.53 -11.09 C:6 13.03 -11.09 C:7 14.29 -10.36 C:8 14.29 -8.91 C:9 13.03 -8.18 C:14 15.52 -8.18 C:13 15.52 -6.73 C:12 14.29 -5.99 C:11 13.03 -6.73 C:15 16.79 -8.91 C:16 18.06 -8.18 C:17 18.06 -6.73 C:18 16.79 -5.99 C:24 9.67 -12.34 C:23 11.37 -12.26 C:25 11.79 -7.46 C:26 14.29 -7.46 C:27 15.52 -9.63 H 11.79 -11.30 H 13.03 -9.11 C:21 19.09 -5.75 C:20 18.51 -4.45 C:19 17.09 -4.61 H 15.52 -5.61 C:22 20.48 -6.02 C:29 20.92 -7.35 C:30 21.39 -4.97 C:28 16.79 -7.39 H 18.06 -5.61 O 10.51 -6.78 O 11.34 -6.14 O 21.86 -6.29 C:25001 12.27 -5.08 C:25002 11.82 -3.76 O 13.64 -5.36 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 3 35 2 21 36 1 30 37 1 36 38 1 38 39 1 38 40 2', '40 44 C 11.79 -10.36 C 11.79 -8.91 C 10.53 -8.18 C 9.29 -8.91 C 9.29 -10.36 C 10.53 -11.09 C 13.03 -11.09 C 14.29 -10.36 C 14.29 -8.91 C 13.03 -8.18 C 15.52 -8.18 C 15.52 -6.73 C 14.29 -5.99 C 13.03 -6.73 C 16.79 -8.91 C 18.06 -8.18 C 18.06 -6.73 C 16.79 -5.99 C 9.67 -12.34 C 11.37 -12.26 C 11.79 -7.46 C 14.29 -7.46 C 15.52 -9.63 H 11.79 -11.30 H 13.03 -9.11 C 19.09 -5.75 C 18.51 -4.45 C 17.09 -4.61 H 15.52 -5.61 C 20.48 -6.02 C 20.92 -7.35 C 21.39 -4.97 C 16.79 -7.39 H 18.06 -5.61 O 10.51 -6.78 O 11.34 -6.14 O 21.86 -6.29 C 12.27 -5.08 C 11.82 -3.76 O 13.64 -5.36 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 3 35 2 21 36 1 30 37 1 36 38 1 38 39 1 38 40 2', '40 44 C:57 11.79 -10.36 C:55 11.79 -8.91 C:213 10.53 -8.18 C:37 9.29 -8.91 C:42 9.29 -10.36 C:33 10.53 -11.09 C:21 13.03 -11.09 C:33 14.29 -10.36 C:43 14.29 -8.91 C:41 13.03 -8.18 C:42 15.52 -8.18 C:50 15.52 -6.73 C:24 14.29 -5.99 C:24 13.03 -6.73 C:34 16.79 -8.91 C:22 18.06 -8.18 C:54 18.06 -6.73 C:44 16.79 -5.99 C:23 9.67 -12.34 C:32 11.37 -12.26 C:64 11.79 -7.46 C:17 14.29 -7.46 C:17 15.52 -9.63 H 11.79 -11.30 H 13.03 -9.11 C:51 19.09 -5.75 C:27 18.51 -4.45 C:41 17.09 -4.61 H 15.52 -5.61 C:74 20.48 -6.02 C:29 20.92 -7.35 C:31 21.39 -4.97 C:16 16.79 -7.39 H 18.06 -5.61 O 10.51 -6.78 O 11.34 -6.14 O 21.86 -6.29 C:171 12.27 -5.08 C:21 11.82 -3.76 O 13.64 -5.36 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 3 35 2 21 36 1 30 37 1 36 38 1 38 39 1 38 40 2', 'C32H52O4', 500.372, 'C', 'Enc-1269b', 2210, '', '', '3', 1, NULL, NULL),
(3388, '1a,11a,22-Trihydroxyhopane', '1a,11a,22-trihydroxy-A-neogammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][CH2:15][C@:14]1([CH3:27])[C@:13]([H])([CH2:12][C@@H:11](O)[C@@:9]3([H])[C@@:8]1([CH3:26])[CH2:7][CH2:6][C@@:5]2([H])[C@@:4]([CH3:23])([CH3:24])[CH2:3][CH2:2][C@H:1](O)[C@@:10]23[CH3:25])[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@@H:21]5[C:22]([CH3:30])([CH3:29])O', '[H][C@@]45CC[C@]1(C)[C@]([H])(C[C@@H](O)[C@@]3([H])[C@@]1(C)CC[C@@]2([H])[C@@](C)(C)CC[C@H](O)[C@@]23C)[C@@]4(C)CC[C@@H]5C(C)(C)O', '[H][C@@:55]45[CH2:22][CH2:35][C@:42]1([CH3:18])[C@:49]([H])([CH2:34][C@@H:69](O)[C@@:47]3([H])[C@@:43]1([CH3:17])[CH2:36][CH2:19][C@@:48]2([H])[C@@:34]([CH3:34])([CH3:22])[CH2:37][CH2:26][C@H:73](O)[C@@:43]23[CH3:18])[C@@:44]4([CH3:16])[CH2:42][CH2:27][C@@H:52]5[C:72]([CH3:32])([CH3:30])O', '37 41 C:5 11.79 -10.02 C:10 11.79 -8.57 C:1 10.53 -7.84 C:2 9.29 -8.57 C:3 9.29 -10.02 C:4 10.53 -10.75 C:6 13.03 -10.75 C:7 14.29 -10.02 C:8 14.29 -8.57 C:9 13.03 -7.84 C:14 15.52 -7.84 C:13 15.52 -6.39 C:12 14.29 -5.65 C:11 13.03 -6.39 C:15 16.79 -8.57 C:16 18.06 -7.84 C:17 18.06 -6.39 C:18 16.79 -5.65 C:24 9.67 -12.00 C:23 11.37 -11.92 C:25 11.79 -7.12 C:26 14.29 -7.12 C:27 15.52 -9.29 H 11.79 -10.96 H 13.03 -8.77 C:21 19.09 -5.41 C:20 18.51 -4.11 C:19 17.09 -4.27 H 15.52 -5.27 C:22 20.48 -5.68 C:29 20.92 -7.01 C:30 21.39 -4.63 C:28 16.79 -7.05 H 18.06 -5.27 O 21.86 -5.95 O 11.81 -5.70 O 10.51 -6.44 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 14 36 -2 3 37 -2', '37 41 C 11.79 -10.02 C 11.79 -8.57 C 10.53 -7.84 C 9.29 -8.57 C 9.29 -10.02 C 10.53 -10.75 C 13.03 -10.75 C 14.29 -10.02 C 14.29 -8.57 C 13.03 -7.84 C 15.52 -7.84 C 15.52 -6.39 C 14.29 -5.65 C 13.03 -6.39 C 16.79 -8.57 C 18.06 -7.84 C 18.06 -6.39 C 16.79 -5.65 C 9.67 -12.00 C 11.37 -11.92 C 11.79 -7.12 C 14.29 -7.12 C 15.52 -9.29 H 11.79 -10.96 H 13.03 -8.77 C 19.09 -5.41 C 18.51 -4.11 C 17.09 -4.27 H 15.52 -5.27 C 20.48 -5.68 C 20.92 -7.01 C 21.39 -4.63 C 16.79 -7.05 H 18.06 -5.27 O 21.86 -5.95 O 11.81 -5.70 O 10.51 -6.44 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 14 36 -2 3 37 -2', '37 41 C:48 11.79 -10.02 C:43 11.79 -8.57 C:73 10.53 -7.84 C:26 9.29 -8.57 C:37 9.29 -10.02 C:34 10.53 -10.75 C:19 13.03 -10.75 C:36 14.29 -10.02 C:43 14.29 -8.57 C:47 13.03 -7.84 C:42 15.52 -7.84 C:49 15.52 -6.39 C:34 14.29 -5.65 C:69 13.03 -6.39 C:35 16.79 -8.57 C:22 18.06 -7.84 C:55 18.06 -6.39 C:44 16.79 -5.65 C:22 9.67 -12.00 C:34 11.37 -11.92 C:18 11.79 -7.12 C:17 14.29 -7.12 C:18 15.52 -9.29 H 11.79 -10.96 H 13.03 -8.77 C:52 19.09 -5.41 C:27 18.51 -4.11 C:42 17.09 -4.27 H 15.52 -5.27 C:72 20.48 -5.68 C:30 20.92 -7.01 C:32 21.39 -4.63 C:16 16.79 -7.05 H 18.06 -5.27 O 21.86 -5.95 O 11.81 -5.70 O 10.51 -6.44 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 14 36 -2 3 37 -2', 'C30H52O3', 460.351, 'P', 'Enc-1275', 1057, 'Igual a M-344', '', '3', 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
(3389, '1b,3b,22-Trihydroxyhopane 1,3 diacetate', '1b,3b-diacetoxy-22-hydroxy-A-neogammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][CH2:15][C@:14]1([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@@:9]3([H])[C@@:8]1([CH3:26])[CH2:7][CH2:6][C@@:5]2([H])[C@:4]([CH3:24])([CH3:23])[C@@H:3](O[C:3001]([CH3:3002])=O)[CH2:2][C@@H:1](O[C:1001]([CH3:1002])=O)[C@@:10]23[CH3:25])[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@@H:21]5[C:22]([CH3:29])([CH3:30])O', '[H][C@@]45CC[C@]1(C)[C@]([H])(CC[C@@]3([H])[C@@]1(C)CC[C@@]2([H])[C@](C)(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]23C)[C@@]4(C)CC[C@@H]5C(C)(C)O', '[H][C@@:54]45[CH2:22][CH2:35][C@:42]1([CH3:17])[C@:49]([H])([CH2:24][CH2:23][C@@:51]3([H])[C@@:42]1([CH3:16])[CH2:33][CH2:18][C@@:53]2([H])[C@:38]([CH3:17])([CH3:28])[C@@H:76](O[C:170]([CH3:22])=O)[CH2:30][C@@H:80](O[C:170]([CH3:21])=O)[C@@:42]23[CH3:13])[C@@:44]4([CH3:16])[CH2:41][CH2:27][C@@H:51]5[C:74]([CH3:29])([CH3:31])O', '43 47 H 19.85 -8.35 H 13.58 -14.04 H 17.31 -8.35 H 14.82 -11.85 C:3002 7.45 -13.81 C:1002 9.88 -9.55 C:29 22.72 -10.09 C:30 23.19 -7.71 C:24 11.46 -15.08 C:23 13.16 -15.00 C:28 18.58 -10.13 C:27 17.31 -12.37 C:26 16.08 -10.20 C:25 13.58 -10.20 O 8.66 -11.71 O 11.08 -7.44 O 23.66 -9.03 C:20 20.31 -7.19 C:19 18.88 -7.35 C:16 19.85 -10.92 C:6 14.82 -13.83 C:12 16.08 -8.73 C:11 14.82 -9.47 C:15 18.58 -11.65 C:7 16.08 -13.10 C:2 11.08 -11.65 O 9.87 -13.81 O 12.30 -9.52 C:3001 8.66 -13.11 C:1001 11.08 -8.84 C:3 11.08 -13.10 C:1 12.32 -10.92 C:21 20.89 -8.49 C:22 22.28 -8.76 C:4 12.32 -13.83 C:17 19.85 -9.47 C:5 13.58 -13.10 C:13 17.31 -9.47 C:9 14.82 -10.92 C:18 18.58 -8.73 C:14 17.31 -10.92 C:8 16.08 -11.65 C:10 13.58 -11.65 36 1 -1 37 2 -2 38 3 -1 39 4 -2 5 29 1 6 30 1 7 34 1 8 34 1 35 9 -1 35 10 -2 40 11 -2 41 12 -2 42 13 -1 43 14 -1 15 29 2 16 30 2 17 34 1 18 19 1 18 33 1 19 40 1 20 24 1 20 36 1 21 25 1 21 37 1 22 23 1 22 38 1 23 39 1 24 41 1 25 42 1 26 31 1 26 32 1 27 29 1 31 27 -1 28 30 1 32 28 -1 31 35 1 32 43 1 33 34 -2 33 36 1 35 37 1 36 40 1 37 43 1 38 40 1 38 41 1 39 42 1 39 43 1 41 42 1', '43 47 H 19.85 -8.35 H 13.58 -14.04 H 17.31 -8.35 H 14.82 -11.85 C 7.45 -13.81 C 9.88 -9.55 C 22.72 -10.09 C 23.19 -7.71 C 11.46 -15.08 C 13.16 -15.00 C 18.58 -10.13 C 17.31 -12.37 C 16.08 -10.20 C 13.58 -10.20 O 8.66 -11.71 O 11.08 -7.44 O 23.66 -9.03 C 20.31 -7.19 C 18.88 -7.35 C 19.85 -10.92 C 14.82 -13.83 C 16.08 -8.73 C 14.82 -9.47 C 18.58 -11.65 C 16.08 -13.10 C 11.08 -11.65 O 9.87 -13.81 O 12.30 -9.52 C 8.66 -13.11 C 11.08 -8.84 C 11.08 -13.10 C 12.32 -10.92 C 20.89 -8.49 C 22.28 -8.76 C 12.32 -13.83 C 19.85 -9.47 C 13.58 -13.10 C 17.31 -9.47 C 14.82 -10.92 C 18.58 -8.73 C 17.31 -10.92 C 16.08 -11.65 C 13.58 -11.65 36 1 -1 37 2 -2 38 3 -1 39 4 -2 5 29 1 6 30 1 7 34 1 8 34 1 35 9 -1 35 10 -2 40 11 -2 41 12 -2 42 13 -1 43 14 -1 15 29 2 16 30 2 17 34 1 18 19 1 18 33 1 19 40 1 20 24 1 20 36 1 21 25 1 21 37 1 22 23 1 22 38 1 23 39 1 24 41 1 25 42 1 26 31 1 26 32 1 27 29 1 31 27 -1 28 30 1 32 28 -1 31 35 1 32 43 1 33 34 -2 33 36 1 35 37 1 36 40 1 37 43 1 38 40 1 38 41 1 39 42 1 39 43 1 41 42 1', '43 47 H 19.85 -8.35 H 13.58 -14.04 H 17.31 -8.35 H 14.82 -11.85 C:22 7.45 -13.81 C:21 9.88 -9.55 C:29 22.72 -10.09 C:31 23.19 -7.71 C:17 11.46 -15.08 C:28 13.16 -15.00 C:16 18.58 -10.13 C:17 17.31 -12.37 C:16 16.08 -10.20 C:13 13.58 -10.20 O 8.66 -11.71 O 11.08 -7.44 O 23.66 -9.03 C:27 20.31 -7.19 C:41 18.88 -7.35 C:22 19.85 -10.92 C:18 14.82 -13.83 C:24 16.08 -8.73 C:23 14.82 -9.47 C:35 18.58 -11.65 C:33 16.08 -13.10 C:30 11.08 -11.65 O 9.87 -13.81 O 12.30 -9.52 C:170 8.66 -13.11 C:170 11.08 -8.84 C:76 11.08 -13.10 C:80 12.32 -10.92 C:51 20.89 -8.49 C:74 22.28 -8.76 C:38 12.32 -13.83 C:54 19.85 -9.47 C:53 13.58 -13.10 C:49 17.31 -9.47 C:51 14.82 -10.92 C:44 18.58 -8.73 C:42 17.31 -10.92 C:42 16.08 -11.65 C:42 13.58 -11.65 36 1 -1 37 2 -2 38 3 -1 39 4 -2 5 29 1 6 30 1 7 34 1 8 34 1 35 9 -1 35 10 -2 40 11 -2 41 12 -2 42 13 -1 43 14 -1 15 29 2 16 30 2 17 34 1 18 19 1 18 33 1 19 40 1 20 24 1 20 36 1 21 25 1 21 37 1 22 23 1 22 38 1 23 39 1 24 41 1 25 42 1 26 31 1 26 32 1 27 29 1 31 27 -1 28 30 1 32 28 -1 31 35 1 32 43 1 33 34 -2 33 36 1 35 37 1 36 40 1 37 43 1 38 40 1 38 41 1 39 42 1 39 43 1 41 42 1', 'C34H56O5', 544.393, 'C', 'Enc-1276', 931, '', '', '3', 1, NULL, NULL),
(3390, '17,24-Dihydroxyhopan-28,22-olide', '17,24-Dihydroxy-A-neogammaceran-28-22-olide', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:5]56[CH2:6][CH2:7][C@:8]1([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@@:13]2([H])[C@@:14]1([CH3:27])[CH2:15][CH2:16][C@@:17]3(O)[C@@H:21]4[CH2:20][CH2:19][C@:18]23[C:28](=O)O[C:22]4([CH3:29])[CH3:30])[C@@:10]5([CH3:25])[CH2:1][CH2:2][CH2:3][C@:4]6([CH3:23])[CH2:24]O', '[H][C@@]56CC[C@]1(C)[C@]([H])(CC[C@@]2([H])[C@@]1(C)CC[C@@]3(O)[C@@H]4CC[C@]23C(=O)OC4(C)C)[C@@]5(C)CCC[C@]6(C)CO', '[H][C@@:53]56[CH2:22][CH2:35][C@:39]1([CH3:16])[C@:51]([H])([CH2:23][CH2:25][C@@:41]2([H])[C@@:42]1([CH3:28])[CH2:28][CH2:34][C@@:80]3(O)[C@@H:57]4[CH2:19][CH2:31][C@:56]23[C:177](=O)O[C:78]4([CH3:29])[CH3:30])[C@@:38]5([CH3:17])[CH2:41][CH2:19][CH2:36][C@:42]6([CH3:17])[CH2:64]O', '37 42 O 19.33 -5.35 H 13.16 -10.95 H 14.38 -8.78 H 16.83 -5.35 C:30 22.60 -4.72 C:29 22.13 -7.06 C:23 12.75 -11.89 C:25 13.16 -7.17 C:26 15.62 -7.17 C:27 16.83 -9.30 O 9.70 -11.86 C:2 10.71 -8.59 C:24 11.08 -11.97 C:20 19.76 -4.21 C:3 10.71 -10.02 C:1 11.92 -7.88 C:19 18.37 -4.36 C:16 19.33 -7.88 C:11 14.38 -6.45 C:6 14.38 -10.74 C:12 15.62 -5.73 C:15 18.08 -8.59 C:7 15.62 -10.02 C:28 18.47 -7.10 O 20.64 -7.34 C:21 20.34 -5.48 C:22 21.70 -5.75 C:4 11.92 -10.74 C:17 19.33 -6.45 C:5 13.16 -10.02 C:9 14.38 -7.88 C:13 16.83 -6.45 C:10 13.16 -8.59 C:8 15.62 -8.59 C:14 16.83 -7.88 C:18 18.08 -5.73 O 17.61 -7.67 29 1 -1 30 2 -2 31 3 -2 32 4 -1 5 27 1 6 27 1 28 7 -2 33 8 -1 34 9 -1 35 10 -2 11 13 1 12 15 1 12 16 1 28 13 -1 14 17 1 14 26 1 15 28 1 16 33 1 17 36 1 18 22 1 18 29 1 19 21 1 19 31 1 20 23 1 20 30 1 21 32 1 22 35 1 23 34 1 24 25 1 36 24 -2 25 27 1 26 27 -2 26 29 1 28 30 1 29 36 1 30 33 1 31 33 1 31 34 1 32 35 1 32 36 1 34 35 1 24 37 2', '37 42 O 19.33 -5.35 H 13.16 -10.95 H 14.38 -8.78 H 16.83 -5.35 C 22.60 -4.72 C 22.13 -7.06 C 12.75 -11.89 C 13.16 -7.17 C 15.62 -7.17 C 16.83 -9.30 O 9.70 -11.86 C 10.71 -8.59 C 11.08 -11.97 C 19.76 -4.21 C 10.71 -10.02 C 11.92 -7.88 C 18.37 -4.36 C 19.33 -7.88 C 14.38 -6.45 C 14.38 -10.74 C 15.62 -5.73 C 18.08 -8.59 C 15.62 -10.02 C 18.47 -7.10 O 20.64 -7.34 C 20.34 -5.48 C 21.70 -5.75 C 11.92 -10.74 C 19.33 -6.45 C 13.16 -10.02 C 14.38 -7.88 C 16.83 -6.45 C 13.16 -8.59 C 15.62 -8.59 C 16.83 -7.88 C 18.08 -5.73 O 17.61 -7.67 29 1 -1 30 2 -2 31 3 -2 32 4 -1 5 27 1 6 27 1 28 7 -2 33 8 -1 34 9 -1 35 10 -2 11 13 1 12 15 1 12 16 1 28 13 -1 14 17 1 14 26 1 15 28 1 16 33 1 17 36 1 18 22 1 18 29 1 19 21 1 19 31 1 20 23 1 20 30 1 21 32 1 22 35 1 23 34 1 24 25 1 36 24 -2 25 27 1 26 27 -2 26 29 1 28 30 1 29 36 1 30 33 1 31 33 1 31 34 1 32 35 1 32 36 1 34 35 1 24 37 2', '37 42 O 19.33 -5.35 H 13.16 -10.95 H 14.38 -8.78 H 16.83 -5.35 C:30 22.60 -4.72 C:29 22.13 -7.06 C:17 12.75 -11.89 C:17 13.16 -7.17 C:16 15.62 -7.17 C:28 16.83 -9.30 O 9.70 -11.86 C:19 10.71 -8.59 C:64 11.08 -11.97 C:19 19.76 -4.21 C:36 10.71 -10.02 C:41 11.92 -7.88 C:31 18.37 -4.36 C:34 19.33 -7.88 C:23 14.38 -6.45 C:22 14.38 -10.74 C:25 15.62 -5.73 C:28 18.08 -8.59 C:35 15.62 -10.02 C:177 18.47 -7.10 O 20.64 -7.34 C:57 20.34 -5.48 C:78 21.70 -5.75 C:42 11.92 -10.74 C:80 19.33 -6.45 C:53 13.16 -10.02 C:51 14.38 -7.88 C:41 16.83 -6.45 C:38 13.16 -8.59 C:39 15.62 -8.59 C:42 16.83 -7.88 C:56 18.08 -5.73 O 17.61 -7.67 29 1 -1 30 2 -2 31 3 -2 32 4 -1 5 27 1 6 27 1 28 7 -2 33 8 -1 34 9 -1 35 10 -2 11 13 1 12 15 1 12 16 1 28 13 -1 14 17 1 14 26 1 15 28 1 16 33 1 17 36 1 18 22 1 18 29 1 19 21 1 19 31 1 20 23 1 20 30 1 21 32 1 22 35 1 23 34 1 24 25 1 36 24 -2 25 27 1 26 27 -2 26 29 1 28 30 1 29 36 1 30 33 1 31 33 1 31 34 1 32 35 1 32 36 1 34 35 1 24 37 2', 'C30H48O4', 472.342, 'P', 'Enc-1281b', 2211, '', '', '3', 1, NULL, NULL),
(3391, 'Spergulagenin-a', '21a-Methyl-22-oxo-3b,12b,16b-trihydroxy-A-neo-30-norgammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]2([CH3:26])[C@:9]([H])([CH2:11][C@@H:12](O)[C@:13]3([H])[C@@:18]1([CH3:28])[CH2:19][CH2:20][C@@:21]([CH3:30])([C:22]([CH3:29])=O)[C@:17]1([H])[C@@H:16](O)[CH2:15][C@@:14]23[CH3:27])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@:4]5([CH3:23])[CH3:24]', '[H][C@@]45CC[C@]2(C)[C@]([H])(C[C@@H](O)[C@]3([H])[C@@]1(C)CC[C@@](C)(C(C)=O)[C@]1([H])[C@@H](O)C[C@@]23C)[C@@]4(C)CC[C@H](O)[C@]5(C)C', '[H][C@@:55]45[CH2:18][CH2:33][C@:41]2([CH3:17])[C@:48]([H])([CH2:32][C@@H:64](O)[C@:55]3([H])[C@@:45]1([CH3:19])[CH2:45][CH2:37][C@@:52]([CH3:30])([C:214]([CH3:20])=O)[C@:63]1([H])[C@@H:68](O)[CH2:45][C@@:45]23[CH3:17])[C@@:37]4([CH3:16])[CH2:39][CH2:27][C@H:77](O)[C@:39]5([CH3:28])[CH3:16]', '38 42 C:5 12.63 -10.02 C:10 12.63 -8.57 C:1 11.37 -7.84 C:2 10.13 -8.57 C:3 10.13 -10.02 C:4 11.37 -10.75 C:6 13.87 -10.75 C:7 15.13 -10.02 C:8 15.13 -8.57 C:9 13.87 -7.84 C:14 16.36 -7.84 C:13 16.36 -6.39 C:12 15.13 -5.65 C:11 13.87 -6.39 C:15 17.63 -8.57 C:16 18.90 -7.84 C:17 18.90 -6.39 C:18 17.63 -5.65 C:24 10.51 -12.00 C:23 12.21 -11.92 C:25 12.63 -7.12 C:26 15.13 -7.12 C:27 16.36 -9.29 H 12.63 -10.96 H 13.87 -8.77 C:21 19.93 -5.41 C:20 19.35 -4.11 C:19 17.93 -4.27 H 16.36 -5.27 C:22 21.32 -5.68 C:29 21.76 -7.01 O 22.23 -4.63 C:28 17.63 -7.05 H 18.90 -5.27 O 8.92 -10.73 O 15.16 -4.25 O 20.12 -8.53 C:30 20.95 -4.45 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -1 30 31 1 30 32 2 18 33 -2 17 34 -1 5 35 -1 13 36 -1 16 37 -1 26 38 -2', '38 42 C 12.63 -10.02 C 12.63 -8.57 C 11.37 -7.84 C 10.13 -8.57 C 10.13 -10.02 C 11.37 -10.75 C 13.87 -10.75 C 15.13 -10.02 C 15.13 -8.57 C 13.87 -7.84 C 16.36 -7.84 C 16.36 -6.39 C 15.13 -5.65 C 13.87 -6.39 C 17.63 -8.57 C 18.90 -7.84 C 18.90 -6.39 C 17.63 -5.65 C 10.51 -12.00 C 12.21 -11.92 C 12.63 -7.12 C 15.13 -7.12 C 16.36 -9.29 H 12.63 -10.96 H 13.87 -8.77 C 19.93 -5.41 C 19.35 -4.11 C 17.93 -4.27 H 16.36 -5.27 C 21.32 -5.68 C 21.76 -7.01 O 22.23 -4.63 C 17.63 -7.05 H 18.90 -5.27 O 8.92 -10.73 O 15.16 -4.25 O 20.12 -8.53 C 20.95 -4.45 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -1 30 31 1 30 32 2 18 33 -2 17 34 -1 5 35 -1 13 36 -1 16 37 -1 26 38 -2', '38 42 C:55 12.63 -10.02 C:37 12.63 -8.57 C:39 11.37 -7.84 C:27 10.13 -8.57 C:77 10.13 -10.02 C:39 11.37 -10.75 C:18 13.87 -10.75 C:33 15.13 -10.02 C:41 15.13 -8.57 C:48 13.87 -7.84 C:45 16.36 -7.84 C:55 16.36 -6.39 C:64 15.13 -5.65 C:32 13.87 -6.39 C:45 17.63 -8.57 C:68 18.90 -7.84 C:63 18.90 -6.39 C:45 17.63 -5.65 C:16 10.51 -12.00 C:28 12.21 -11.92 C:16 12.63 -7.12 C:17 15.13 -7.12 C:17 16.36 -9.29 H 12.63 -10.96 H 13.87 -8.77 C:52 19.93 -5.41 C:37 19.35 -4.11 C:45 17.93 -4.27 H 16.36 -5.27 C:214 21.32 -5.68 C:20 21.76 -7.01 O 22.23 -4.63 C:19 17.63 -7.05 H 18.90 -5.27 O 8.92 -10.73 O 15.16 -4.25 O 20.12 -8.53 C:30 20.95 -4.45 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -1 30 31 1 30 32 2 18 33 -2 17 34 -1 5 35 -1 13 36 -1 16 37 -1 26 38 -2', 'C30H50O4', 474.35, 'P', 'Enc-1285', 1773, '', '', '3', 1, NULL, NULL),
(3392, 'Mollugogenol-a', '3b,6a,16b,22-Tetrahydroxy-21b-A-neogammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[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]([CH3:23])([CH3:24])[C@:5]1([H])[C@@H:6](O)[CH2:7][C@@:8]2([CH3:26])[C@:14]3([CH3:27])[CH2:15][C@H:16](O)[C@@:17]5([H])[C@H:21]([C:22]([CH3:30])([CH3:29])O)[CH2:20][CH2:19][C@:18]45[CH3:28]', '[H][C@]34CC[C@]2([H])[C@@]1(C)CC[C@H](O)[C@](C)(C)[C@]1([H])[C@@H](O)C[C@@]2(C)[C@]3(C)C[C@H](O)[C@@]5([H])[C@H](C(C)(C)O)CC[C@]45C', '[H][C@:47]34[CH2:23][CH2:21][C@:49]2([H])[C@@:39]1([CH3:15])[CH2:39][CH2:27][C@H:78](O)[C@:39]([CH3:30])([CH3:16])[C@:60]1([H])[C@@H:68](O)[CH2:43][C@@:43]2([CH3:17])[C@:43]3([CH3:18])[CH2:45][C@H:67](O)[C@@:57]5([H])[C@H:52]([C:71]([CH3:23])([CH3:31])O)[CH2:26][CH2:39][C@:47]45[CH3:18]', '38 42 C:5 12.40 -9.96 C:10 12.40 -8.51 C:1 11.14 -7.78 C:2 9.90 -8.51 C:3 9.90 -9.96 C:4 11.14 -10.69 C:6 13.64 -10.69 C:7 14.90 -9.96 C:8 14.90 -8.51 C:9 13.64 -7.78 C:14 16.13 -7.78 C:13 16.13 -6.33 C:12 14.90 -5.59 C:11 13.64 -6.33 C:15 17.40 -8.51 C:16 18.67 -7.78 C:17 18.67 -6.33 C:18 17.40 -5.59 C:24 10.28 -11.94 C:23 11.98 -11.86 C:25 12.40 -7.06 C:26 14.90 -7.06 C:27 16.13 -9.23 H 12.40 -10.90 H 13.64 -8.71 C:21 19.70 -5.35 C:20 19.12 -4.05 C:19 17.70 -4.21 H 16.13 -5.21 C:22 21.09 -5.62 C:29 21.53 -6.95 C:30 22.00 -4.57 C:28 17.40 -6.99 H 18.67 -5.21 O 22.47 -5.89 O 19.89 -8.47 O 13.62 -12.09 O 8.69 -10.67 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -1 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 16 36 -1 7 37 -2 5 38 -1', '38 42 C 12.40 -9.96 C 12.40 -8.51 C 11.14 -7.78 C 9.90 -8.51 C 9.90 -9.96 C 11.14 -10.69 C 13.64 -10.69 C 14.90 -9.96 C 14.90 -8.51 C 13.64 -7.78 C 16.13 -7.78 C 16.13 -6.33 C 14.90 -5.59 C 13.64 -6.33 C 17.40 -8.51 C 18.67 -7.78 C 18.67 -6.33 C 17.40 -5.59 C 10.28 -11.94 C 11.98 -11.86 C 12.40 -7.06 C 14.90 -7.06 C 16.13 -9.23 H 12.40 -10.90 H 13.64 -8.71 C 19.70 -5.35 C 19.12 -4.05 C 17.70 -4.21 H 16.13 -5.21 C 21.09 -5.62 C 21.53 -6.95 C 22.00 -4.57 C 17.40 -6.99 H 18.67 -5.21 O 22.47 -5.89 O 19.89 -8.47 O 13.62 -12.09 O 8.69 -10.67 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -1 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 16 36 -1 7 37 -2 5 38 -1', '38 42 C:60 12.40 -9.96 C:39 12.40 -8.51 C:39 11.14 -7.78 C:27 9.90 -8.51 C:78 9.90 -9.96 C:39 11.14 -10.69 C:68 13.64 -10.69 C:43 14.90 -9.96 C:43 14.90 -8.51 C:49 13.64 -7.78 C:43 16.13 -7.78 C:47 16.13 -6.33 C:23 14.90 -5.59 C:21 13.64 -6.33 C:45 17.40 -8.51 C:67 18.67 -7.78 C:57 18.67 -6.33 C:47 17.40 -5.59 C:16 10.28 -11.94 C:30 11.98 -11.86 C:15 12.40 -7.06 C:17 14.90 -7.06 C:18 16.13 -9.23 H 12.40 -10.90 H 13.64 -8.71 C:52 19.70 -5.35 C:26 19.12 -4.05 C:39 17.70 -4.21 H 16.13 -5.21 C:71 21.09 -5.62 C:31 21.53 -6.95 C:23 22.00 -4.57 C:18 17.40 -6.99 H 18.67 -5.21 O 22.47 -5.89 O 19.89 -8.47 O 13.62 -12.09 O 8.69 -10.67 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -1 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 16 36 -1 7 37 -2 5 38 -1', 'C30H52O4', 476.35, 'C+P', 'Enc-1286', 805, '', '', '3', 1, NULL, NULL),
(3393, 'Mollugogenol-a Triacetate', '3b,6a,16b-triacetoxy-22-hydroxy-21b-A-neogammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[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]([CH3:24])([CH3:23])[C@:5]1([H])[C@@H:6](O[C:6001]([CH3:6002])=O)[CH2:7][C@@:8]2([CH3:26])[C@:14]3([CH3:27])[CH2:15][C@H:16](O[C:16001]([CH3:16002])=O)[C@@:17]5([H])[C@H:21]([C:22]([CH3:29])([CH3:30])O)[CH2:20][CH2:19][C@:18]45[CH3:28]', '[H][C@]34CC[C@]2([H])[C@@]1(C)CC[C@H](OC(C)=O)[C@@](C)(C)[C@]1([H])[C@@H](OC(C)=O)C[C@@]2(C)[C@]3(C)C[C@H](OC(C)=O)[C@@]5([H])[C@H](C(C)(C)O)CC[C@]45C', '[H][C@:48]34[CH2:23][CH2:20][C@:49]2([H])[C@@:37]1([CH3:16])[CH2:37][CH2:23][C@H:80](O[C:170]([CH3:21])=O)[C@@:39]([CH3:16])([CH3:29])[C@:57]1([H])[C@@H:70](O[C:176]([CH3:22])=O)[CH2:39][C@@:42]2([CH3:16])[C@:43]3([CH3:17])[CH2:41][C@H:74](O[C:170]([CH3:21])=O)[C@@:54]5([H])[C@H:51]([C:71]([CH3:29])([CH3:23])O)[CH2:26][CH2:39][C@:48]45[CH3:18]', '47 51 H 17.31 -7.23 H 14.82 -10.73 H 19.85 -7.23 H 13.58 -12.92 C:3002 7.45 -12.70 C:16002 19.87 -12.60 C:6002 17.22 -14.14 C:29 22.71 -8.97 C:30 23.18 -6.59 C:24 11.46 -13.96 C:23 13.16 -13.88 C:28 18.58 -9.01 C:25 13.58 -9.08 C:27 17.31 -11.25 C:26 16.08 -9.08 O 8.65 -10.59 O 22.30 -12.58 O 16.00 -16.22 O 23.65 -7.91 C:2 11.08 -10.53 C:20 20.30 -6.07 C:1 12.32 -9.80 C:19 18.88 -6.23 C:12 16.08 -7.61 C:11 14.82 -8.35 C:15 18.58 -10.53 C:7 16.08 -11.98 O 9.87 -12.69 O 21.08 -10.49 O 14.80 -14.11 C:3001 8.65 -11.99 C:16001 21.08 -11.89 C:6001 16.00 -14.82 C:3 11.08 -11.98 C:16 19.85 -9.80 C:6 14.82 -12.71 C:21 20.88 -7.37 C:22 22.27 -7.64 C:4 12.32 -12.71 C:13 17.31 -8.35 C:9 14.82 -9.80 C:17 19.85 -8.35 C:18 18.58 -7.61 C:10 13.58 -10.53 C:14 17.31 -9.80 C:8 16.08 -10.53 C:5 13.58 -11.98 40 1 -1 41 2 -2 42 3 -1 47 4 -2 5 31 1 6 32 1 7 33 1 8 38 1 9 38 1 39 10 -1 39 11 -2 43 12 -2 44 13 -1 45 14 -2 46 15 -1 16 31 2 17 32 2 18 33 2 19 38 1 20 22 1 20 34 1 21 23 1 21 37 1 22 44 1 23 43 1 24 25 1 24 40 1 25 41 1 26 35 1 26 45 1 27 36 1 27 46 1 28 31 1 34 28 -1 29 32 1 35 29 -1 30 33 1 36 30 -2 34 39 1 35 42 1 36 47 1 37 38 -1 37 42 1 39 47 1 40 43 1 40 45 1 41 44 1 41 46 1 42 43 1 44 47 1 45 46 1', '47 51 H 17.31 -7.23 H 14.82 -10.73 H 19.85 -7.23 H 13.58 -12.92 C 7.45 -12.70 C 19.87 -12.60 C 17.22 -14.14 C 22.71 -8.97 C 23.18 -6.59 C 11.46 -13.96 C 13.16 -13.88 C 18.58 -9.01 C 13.58 -9.08 C 17.31 -11.25 C 16.08 -9.08 O 8.65 -10.59 O 22.30 -12.58 O 16.00 -16.22 O 23.65 -7.91 C 11.08 -10.53 C 20.30 -6.07 C 12.32 -9.80 C 18.88 -6.23 C 16.08 -7.61 C 14.82 -8.35 C 18.58 -10.53 C 16.08 -11.98 O 9.87 -12.69 O 21.08 -10.49 O 14.80 -14.11 C 8.65 -11.99 C 21.08 -11.89 C 16.00 -14.82 C 11.08 -11.98 C 19.85 -9.80 C 14.82 -12.71 C 20.88 -7.37 C 22.27 -7.64 C 12.32 -12.71 C 17.31 -8.35 C 14.82 -9.80 C 19.85 -8.35 C 18.58 -7.61 C 13.58 -10.53 C 17.31 -9.80 C 16.08 -10.53 C 13.58 -11.98 40 1 -1 41 2 -2 42 3 -1 47 4 -2 5 31 1 6 32 1 7 33 1 8 38 1 9 38 1 39 10 -1 39 11 -2 43 12 -2 44 13 -1 45 14 -2 46 15 -1 16 31 2 17 32 2 18 33 2 19 38 1 20 22 1 20 34 1 21 23 1 21 37 1 22 44 1 23 43 1 24 25 1 24 40 1 25 41 1 26 35 1 26 45 1 27 36 1 27 46 1 28 31 1 34 28 -1 29 32 1 35 29 -1 30 33 1 36 30 -2 34 39 1 35 42 1 36 47 1 37 38 -1 37 42 1 39 47 1 40 43 1 40 45 1 41 44 1 41 46 1 42 43 1 44 47 1 45 46 1', '47 51 H 17.31 -7.23 H 14.82 -10.73 H 19.85 -7.23 H 13.58 -12.92 C:21 7.45 -12.70 C:21 19.87 -12.60 C:22 17.22 -14.14 C:29 22.71 -8.97 C:23 23.18 -6.59 C:16 11.46 -13.96 C:29 13.16 -13.88 C:18 18.58 -9.01 C:16 13.58 -9.08 C:17 17.31 -11.25 C:16 16.08 -9.08 O 8.65 -10.59 O 22.30 -12.58 O 16.00 -16.22 O 23.65 -7.91 C:23 11.08 -10.53 C:26 20.30 -6.07 C:37 12.32 -9.80 C:39 18.88 -6.23 C:23 16.08 -7.61 C:20 14.82 -8.35 C:41 18.58 -10.53 C:39 16.08 -11.98 O 9.87 -12.69 O 21.08 -10.49 O 14.80 -14.11 C:170 8.65 -11.99 C:170 21.08 -11.89 C:176 16.00 -14.82 C:80 11.08 -11.98 C:74 19.85 -9.80 C:70 14.82 -12.71 C:51 20.88 -7.37 C:71 22.27 -7.64 C:39 12.32 -12.71 C:48 17.31 -8.35 C:49 14.82 -9.80 C:54 19.85 -8.35 C:48 18.58 -7.61 C:37 13.58 -10.53 C:43 17.31 -9.80 C:42 16.08 -10.53 C:57 13.58 -11.98 40 1 -1 41 2 -2 42 3 -1 47 4 -2 5 31 1 6 32 1 7 33 1 8 38 1 9 38 1 39 10 -1 39 11 -2 43 12 -2 44 13 -1 45 14 -2 46 15 -1 16 31 2 17 32 2 18 33 2 19 38 1 20 22 1 20 34 1 21 23 1 21 37 1 22 44 1 23 43 1 24 25 1 24 40 1 25 41 1 26 35 1 26 45 1 27 36 1 27 46 1 28 31 1 34 28 -1 29 32 1 35 29 -1 30 33 1 36 30 -2 34 39 1 35 42 1 36 47 1 37 38 -1 37 42 1 39 47 1 40 43 1 40 45 1 41 44 1 41 46 1 42 43 1 44 47 1 45 46 1', 'C36H58O7', 602.413, 'C', 'Enc-1286b', 1773, '', '', '3', 1, NULL, NULL),
(3394, '1a,11a,22,25-Tetrahydroxyhopane', '1a,11a,22,25-tetrahydroxy-A-neogammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][CH2:15][C@:14]1([CH3:27])[C@:13]([H])([CH2:12][C@@H:11](O)[C@@:9]3([H])[C@@:8]1([CH3:26])[CH2:7][CH2:6][C@@:5]2([H])[C@@:4]([CH3:23])([CH3:24])[CH2:3][CH2:2][C@H:1](O)[C@@:10]23[CH2:25]O)[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@@H:21]5[C:22]([CH3:30])([CH3:29])O', '[H][C@@]45CC[C@]1(C)[C@]([H])(C[C@@H](O)[C@@]3([H])[C@@]1(C)CC[C@@]2([H])[C@@](C)(C)CC[C@H](O)[C@@]23CO)[C@@]4(C)CC[C@@H]5C(C)(C)O', '[H][C@@:55]45[CH2:22][CH2:35][C@:44]1([CH3:18])[C@:49]([H])([CH2:35][C@@H:69](O)[C@@:48]3([H])[C@@:43]1([CH3:19])[CH2:35][CH2:19][C@@:48]2([H])[C@@:33]([CH3:34])([CH3:23])[CH2:36][CH2:26][C@H:72](O)[C@@:48]23[CH2:63]O)[C@@:44]4([CH3:16])[CH2:42][CH2:27][C@@H:52]5[C:72]([CH3:31])([CH3:30])O', '38 42 C:5 11.79 -10.02 C:10 11.79 -8.57 C:1 10.53 -7.84 C:2 9.29 -8.57 C:3 9.29 -10.02 C:4 10.53 -10.75 C:6 13.03 -10.75 C:7 14.29 -10.02 C:8 14.29 -8.57 C:9 13.03 -7.84 C:14 15.52 -7.84 C:13 15.52 -6.39 C:12 14.29 -5.65 C:11 13.03 -6.39 C:15 16.79 -8.57 C:16 18.06 -7.84 C:17 18.06 -6.39 C:18 16.79 -5.65 C:24 9.67 -12.00 C:23 11.37 -11.92 C:25 11.79 -7.12 C:26 14.29 -7.12 C:27 15.52 -9.29 H 11.79 -10.96 H 13.03 -8.77 C:21 19.09 -5.41 C:20 18.51 -4.11 C:19 17.09 -4.27 H 15.52 -5.27 C:22 20.48 -5.68 C:29 20.92 -7.01 C:30 21.39 -4.63 C:28 16.79 -7.05 H 18.06 -5.27 O 21.86 -5.95 O 11.04 -5.94 O 9.67 -6.74 O 12.21 -5.26 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 21 36 1 3 37 -2 14 38 -2', '38 42 C 11.79 -10.02 C 11.79 -8.57 C 10.53 -7.84 C 9.29 -8.57 C 9.29 -10.02 C 10.53 -10.75 C 13.03 -10.75 C 14.29 -10.02 C 14.29 -8.57 C 13.03 -7.84 C 15.52 -7.84 C 15.52 -6.39 C 14.29 -5.65 C 13.03 -6.39 C 16.79 -8.57 C 18.06 -7.84 C 18.06 -6.39 C 16.79 -5.65 C 9.67 -12.00 C 11.37 -11.92 C 11.79 -7.12 C 14.29 -7.12 C 15.52 -9.29 H 11.79 -10.96 H 13.03 -8.77 C 19.09 -5.41 C 18.51 -4.11 C 17.09 -4.27 H 15.52 -5.27 C 20.48 -5.68 C 20.92 -7.01 C 21.39 -4.63 C 16.79 -7.05 H 18.06 -5.27 O 21.86 -5.95 O 11.04 -5.94 O 9.67 -6.74 O 12.21 -5.26 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 21 36 1 3 37 -2 14 38 -2', '38 42 C:48 11.79 -10.02 C:48 11.79 -8.57 C:72 10.53 -7.84 C:26 9.29 -8.57 C:36 9.29 -10.02 C:33 10.53 -10.75 C:19 13.03 -10.75 C:35 14.29 -10.02 C:43 14.29 -8.57 C:48 13.03 -7.84 C:44 15.52 -7.84 C:49 15.52 -6.39 C:35 14.29 -5.65 C:69 13.03 -6.39 C:35 16.79 -8.57 C:22 18.06 -7.84 C:55 18.06 -6.39 C:44 16.79 -5.65 C:23 9.67 -12.00 C:34 11.37 -11.92 C:63 11.79 -7.12 C:19 14.29 -7.12 C:18 15.52 -9.29 H 11.79 -10.96 H 13.03 -8.77 C:52 19.09 -5.41 C:27 18.51 -4.11 C:42 17.09 -4.27 H 15.52 -5.27 C:72 20.48 -5.68 C:30 20.92 -7.01 C:31 21.39 -4.63 C:16 16.79 -7.05 H 18.06 -5.27 O 21.86 -5.95 O 11.04 -5.94 O 9.67 -6.74 O 12.21 -5.26 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 21 36 1 3 37 -2 14 38 -2', 'C30H52O4', 476.35, 'P', 'Enc-1288b', 2209, '', '', '3', 1, NULL, NULL),
(3395, 'Missouriensin', '6a,Acetoxy-21b-hydroxy-A-neoganmmacer-22(29)-ene', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@:13]34[CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@:4]([CH3:23])([CH3:24])[C@:5]1([H])[C@@H:6](O[C:6001]([CH3:6002])=O)[CH2:7][C@@:8]2([CH3:26])[C@:14]3([CH3:27])[CH2:15][CH2:16][C@:17]5([H])[C@:18]4([CH3:28])[CH2:19][CH2:20][C@:21]5(O)[C:22](=[CH2:29])[CH3:30]', '[H][C@]34CC[C@]2([H])[C@@]1(C)CCC[C@](C)(C)[C@]1([H])[C@@H](OC(C)=O)C[C@@]2(C)[C@]3(C)CC[C@]5([H])[C@]4(C)CC[C@]5(O)C(=C)C', '[H][C@:50]34[CH2:23][CH2:21][C@:49]2([H])[C@@:39]1([CH3:17])[CH2:40][CH2:18][CH2:41][C@:33]([CH3:36])([CH3:22])[C@:58]1([H])[C@@H:72](O[C:170]([CH3:22])=O)[CH2:40][C@@:43]2([CH3:18])[C@:42]3([CH3:16])[CH2:33][CH2:20][C@:64]5([H])[C@:44]4([CH3:15])[CH2:43][CH2:37][C@:84]5(O)[C:149](=[CH2:112])[CH3:21]', '39 43 H 15.68 -7.23 H 13.19 -10.73 H 18.23 -7.23 H 11.96 -12.93 C:29 20.44 -9.52 C:30 21.68 -7.48 C:6002 14.37 -16.23 C:23 11.54 -13.89 C:24 9.84 -13.97 C:28 16.95 -9.01 C:25 11.96 -9.08 C:27 15.68 -11.25 C:26 14.45 -9.08 O 15.59 -14.14 O 20.28 -6.41 C:2 9.46 -10.53 C:3 9.46 -11.98 C:12 14.45 -7.61 C:11 13.19 -8.35 C:16 18.23 -9.80 C:1 10.70 -9.80 C:15 16.95 -10.53 C:19 17.26 -6.23 C:20 18.68 -6.07 C:7 14.45 -11.98 O 13.17 -14.12 C:22 20.44 -8.12 C:6001 14.37 -14.83 C:6 13.19 -12.72 C:4 10.70 -12.72 C:13 15.68 -8.35 C:9 13.19 -9.80 C:17 18.23 -8.35 C:5 11.96 -11.98 C:18 16.95 -7.61 C:10 11.96 -10.53 C:14 15.68 -9.80 C:8 14.45 -10.53 C:21 19.26 -7.37 31 1 -1 32 2 -2 33 3 -1 34 4 -2 5 27 2 6 27 1 7 28 1 30 8 -2 30 9 -1 35 10 -2 36 11 -1 37 12 -2 38 13 -1 14 28 2 39 15 -1 16 17 1 16 21 1 17 30 1 18 19 1 18 31 1 19 32 1 20 22 1 20 33 1 21 36 1 22 37 1 23 24 1 23 35 1 24 39 1 25 29 1 25 38 1 26 28 1 29 26 -2 39 27 -2 29 34 1 30 34 1 31 35 1 31 37 1 32 36 1 32 38 1 33 35 1 33 39 1 34 36 1 37 38 1', '39 43 H 15.68 -7.23 H 13.19 -10.73 H 18.23 -7.23 H 11.96 -12.93 C 20.44 -9.52 C 21.68 -7.48 C 14.37 -16.23 C 11.54 -13.89 C 9.84 -13.97 C 16.95 -9.01 C 11.96 -9.08 C 15.68 -11.25 C 14.45 -9.08 O 15.59 -14.14 O 20.28 -6.41 C 9.46 -10.53 C 9.46 -11.98 C 14.45 -7.61 C 13.19 -8.35 C 18.23 -9.80 C 10.70 -9.80 C 16.95 -10.53 C 17.26 -6.23 C 18.68 -6.07 C 14.45 -11.98 O 13.17 -14.12 C 20.44 -8.12 C 14.37 -14.83 C 13.19 -12.72 C 10.70 -12.72 C 15.68 -8.35 C 13.19 -9.80 C 18.23 -8.35 C 11.96 -11.98 C 16.95 -7.61 C 11.96 -10.53 C 15.68 -9.80 C 14.45 -10.53 C 19.26 -7.37 31 1 -1 32 2 -2 33 3 -1 34 4 -2 5 27 2 6 27 1 7 28 1 30 8 -2 30 9 -1 35 10 -2 36 11 -1 37 12 -2 38 13 -1 14 28 2 39 15 -1 16 17 1 16 21 1 17 30 1 18 19 1 18 31 1 19 32 1 20 22 1 20 33 1 21 36 1 22 37 1 23 24 1 23 35 1 24 39 1 25 29 1 25 38 1 26 28 1 29 26 -2 39 27 -2 29 34 1 30 34 1 31 35 1 31 37 1 32 36 1 32 38 1 33 35 1 33 39 1 34 36 1 37 38 1', '39 43 H 15.68 -7.23 H 13.19 -10.73 H 18.23 -7.23 H 11.96 -12.93 C:112 20.44 -9.52 C:21 21.68 -7.48 C:22 14.37 -16.23 C:36 11.54 -13.89 C:22 9.84 -13.97 C:15 16.95 -9.01 C:17 11.96 -9.08 C:16 15.68 -11.25 C:18 14.45 -9.08 O 15.59 -14.14 O 20.28 -6.41 C:18 9.46 -10.53 C:41 9.46 -11.98 C:23 14.45 -7.61 C:21 13.19 -8.35 C:20 18.23 -9.80 C:40 10.70 -9.80 C:33 16.95 -10.53 C:43 17.26 -6.23 C:37 18.68 -6.07 C:40 14.45 -11.98 O 13.17 -14.12 C:149 20.44 -8.12 C:170 14.37 -14.83 C:72 13.19 -12.72 C:33 10.70 -12.72 C:50 15.68 -8.35 C:49 13.19 -9.80 C:64 18.23 -8.35 C:58 11.96 -11.98 C:44 16.95 -7.61 C:39 11.96 -10.53 C:42 15.68 -9.80 C:43 14.45 -10.53 C:84 19.26 -7.37 31 1 -1 32 2 -2 33 3 -1 34 4 -2 5 27 2 6 27 1 7 28 1 30 8 -2 30 9 -1 35 10 -2 36 11 -1 37 12 -2 38 13 -1 14 28 2 39 15 -1 16 17 1 16 21 1 17 30 1 18 19 1 18 31 1 19 32 1 20 22 1 20 33 1 21 36 1 22 37 1 23 24 1 23 35 1 24 39 1 25 29 1 25 38 1 26 28 1 29 26 -2 39 27 -2 29 34 1 30 34 1 31 35 1 31 37 1 32 36 1 32 38 1 33 35 1 33 39 1 34 36 1 37 38 1', 'C32H52O3', 484.372, 'C', 'Enc-1290b', 2456, 'Igual a M-362', '', '3', 1, NULL, NULL),
(3396, 'Dolichorrhizin', '15a-Acetoxy-22-hydroxy-A-neogammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][C@H:15](O[C:15001]([CH3:15002])=O)[C@:14]3([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@:4]([CH3:23])([CH3:24])[C@:5]1([H])[CH2:6][CH2:7][C@:8]23[CH3:26])[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@@H:21]5[C:22]([CH3:30])([CH3:29])O', '[H][C@@]45C[C@H](OC(C)=O)[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC[C@](C)(C)[C@]1([H])CC[C@]23C)[C@@]4(C)CC[C@@H]5C(C)(C)O', '[H][C@@:50]45[CH2:29][C@H:77](O[C:171]([CH3:22])=O)[C@:46]3([CH3:13])[C@:49]([H])([CH2:24][CH2:21][C@:50]2([H])[C@@:38]1([CH3:16])[CH2:40][CH2:19][CH2:42][C@:33]([CH3:33])([CH3:22])[C@:56]1([H])[CH2:19][CH2:35][C@:43]23[CH3:17])[C@@:44]4([CH3:16])[CH2:41][CH2:27][C@@H:50]5[C:74]([CH3:31])([CH3:29])O', '39 43 C:5 11.79 -9.96 C:10 11.79 -8.51 C:1 10.53 -7.78 C:2 9.29 -8.51 C:3 9.29 -9.96 C:4 10.53 -10.69 C:6 13.03 -10.69 C:7 14.29 -9.96 C:8 14.29 -8.51 C:9 13.03 -7.78 C:14 15.52 -7.78 C:13 15.52 -6.33 C:12 14.29 -5.59 C:11 13.03 -6.33 C:15 16.79 -8.51 C:16 18.06 -7.78 C:17 18.06 -6.33 C:18 16.79 -5.59 C:24 9.67 -11.94 C:23 11.37 -11.86 C:25 11.79 -7.06 C:26 14.29 -7.06 C:27 15.52 -9.23 H 11.79 -10.90 H 13.03 -8.71 C:21 19.09 -5.35 C:20 18.51 -4.05 C:19 17.09 -4.21 H 15.52 -5.21 C:22 20.48 -5.62 C:29 20.92 -6.95 C:30 21.39 -4.57 C:28 16.79 -6.99 H 18.06 -5.21 O 21.87 -5.82 O 16.79 -9.91 C:15001 17.99 -10.63 C:15002 17.97 -12.03 O 19.22 -9.95 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 15 36 -2 36 37 1 37 38 1 37 39 2', '39 43 C 11.79 -9.96 C 11.79 -8.51 C 10.53 -7.78 C 9.29 -8.51 C 9.29 -9.96 C 10.53 -10.69 C 13.03 -10.69 C 14.29 -9.96 C 14.29 -8.51 C 13.03 -7.78 C 15.52 -7.78 C 15.52 -6.33 C 14.29 -5.59 C 13.03 -6.33 C 16.79 -8.51 C 18.06 -7.78 C 18.06 -6.33 C 16.79 -5.59 C 9.67 -11.94 C 11.37 -11.86 C 11.79 -7.06 C 14.29 -7.06 C 15.52 -9.23 H 11.79 -10.90 H 13.03 -8.71 C 19.09 -5.35 C 18.51 -4.05 C 17.09 -4.21 H 15.52 -5.21 C 20.48 -5.62 C 20.92 -6.95 C 21.39 -4.57 C 16.79 -6.99 H 18.06 -5.21 O 21.87 -5.82 O 16.79 -9.91 C 17.99 -10.63 C 17.97 -12.03 O 19.22 -9.95 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 15 36 -2 36 37 1 37 38 1 37 39 2', '39 43 C:56 11.79 -9.96 C:38 11.79 -8.51 C:40 10.53 -7.78 C:19 9.29 -8.51 C:42 9.29 -9.96 C:33 10.53 -10.69 C:19 13.03 -10.69 C:35 14.29 -9.96 C:43 14.29 -8.51 C:50 13.03 -7.78 C:46 15.52 -7.78 C:49 15.52 -6.33 C:24 14.29 -5.59 C:21 13.03 -6.33 C:77 16.79 -8.51 C:29 18.06 -7.78 C:50 18.06 -6.33 C:44 16.79 -5.59 C:22 9.67 -11.94 C:33 11.37 -11.86 C:16 11.79 -7.06 C:17 14.29 -7.06 C:13 15.52 -9.23 H 11.79 -10.90 H 13.03 -8.71 C:50 19.09 -5.35 C:27 18.51 -4.05 C:41 17.09 -4.21 H 15.52 -5.21 C:74 20.48 -5.62 C:29 20.92 -6.95 C:31 21.39 -4.57 C:16 16.79 -6.99 H 18.06 -5.21 O 21.87 -5.82 O 16.79 -9.91 C:171 17.99 -10.63 C:22 17.97 -12.03 O 19.22 -9.95 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 15 36 -2 36 37 1 37 38 1 37 39 2', 'C32H54O3', 486.372, 'C', 'Enc-1293b', 2445, '', '', '3', 1, NULL, NULL),
(3397, '22-Hydroxyhopan-7b-acetate', '7b-acetoxy-22-hydroxy-A-neogammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][CH2:15][C@:14]3([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@:4]([CH3:23])([CH3:24])[C@:5]1([H])[CH2:6][C@H:7](O[C:7001]([CH3:7002])=O)[C@:8]23[CH3:26])[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@@H:21]5[C:22]([CH3:30])([CH3:29])O', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC[C@](C)(C)[C@]1([H])C[C@H](OC(C)=O)[C@]23C)[C@@]4(C)CC[C@@H]5C(C)(C)O', '[H][C@@:53]45[CH2:22][CH2:37][C@:43]3([CH3:18])[C@:50]([H])([CH2:24][CH2:20][C@:51]2([H])[C@@:37]1([CH3:16])[CH2:40][CH2:19][CH2:42][C@:33]([CH3:33])([CH3:21])[C@:53]1([H])[CH2:26][C@H:76](O[C:170]([CH3:22])=O)[C@:46]23[CH3:12])[C@@:44]4([CH3:16])[CH2:42][CH2:26][C@@H:51]5[C:74]([CH3:31])([CH3:29])O', '39 43 C:5 11.79 -9.63 C:10 11.79 -8.18 C:1 10.53 -7.45 C:2 9.29 -8.18 C:3 9.29 -9.63 C:4 10.53 -10.36 C:6 13.03 -10.36 C:7 14.29 -9.63 C:8 14.29 -8.18 C:9 13.03 -7.45 C:14 15.52 -7.45 C:13 15.52 -6.00 C:12 14.29 -5.26 C:11 13.03 -6.00 C:15 16.79 -8.18 C:16 18.06 -7.45 C:17 18.06 -6.00 C:18 16.79 -5.26 C:24 9.67 -11.61 C:23 11.37 -11.53 C:25 11.79 -6.73 C:26 14.29 -6.73 C:27 15.52 -8.90 H 11.79 -10.57 H 13.03 -8.38 C:21 19.09 -5.02 C:20 18.51 -3.72 C:19 17.09 -3.88 H 15.52 -4.88 C:22 20.48 -5.29 C:29 20.92 -6.62 C:30 21.39 -4.24 C:28 16.79 -6.66 H 18.06 -4.88 O 21.86 -5.56 O 15.51 -10.33 C:7001 15.51 -11.73 C:7002 16.73 -12.42 O 14.31 -12.43 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 8 36 -1 36 37 1 37 38 1 37 39 2', '39 43 C 11.79 -9.63 C 11.79 -8.18 C 10.53 -7.45 C 9.29 -8.18 C 9.29 -9.63 C 10.53 -10.36 C 13.03 -10.36 C 14.29 -9.63 C 14.29 -8.18 C 13.03 -7.45 C 15.52 -7.45 C 15.52 -6.00 C 14.29 -5.26 C 13.03 -6.00 C 16.79 -8.18 C 18.06 -7.45 C 18.06 -6.00 C 16.79 -5.26 C 9.67 -11.61 C 11.37 -11.53 C 11.79 -6.73 C 14.29 -6.73 C 15.52 -8.90 H 11.79 -10.57 H 13.03 -8.38 C 19.09 -5.02 C 18.51 -3.72 C 17.09 -3.88 H 15.52 -4.88 C 20.48 -5.29 C 20.92 -6.62 C 21.39 -4.24 C 16.79 -6.66 H 18.06 -4.88 O 21.86 -5.56 O 15.51 -10.33 C 15.51 -11.73 C 16.73 -12.42 O 14.31 -12.43 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 8 36 -1 36 37 1 37 38 1 37 39 2', '39 43 C:53 11.79 -9.63 C:37 11.79 -8.18 C:40 10.53 -7.45 C:19 9.29 -8.18 C:42 9.29 -9.63 C:33 10.53 -10.36 C:26 13.03 -10.36 C:76 14.29 -9.63 C:46 14.29 -8.18 C:51 13.03 -7.45 C:43 15.52 -7.45 C:50 15.52 -6.00 C:24 14.29 -5.26 C:20 13.03 -6.00 C:37 16.79 -8.18 C:22 18.06 -7.45 C:53 18.06 -6.00 C:44 16.79 -5.26 C:21 9.67 -11.61 C:33 11.37 -11.53 C:16 11.79 -6.73 C:12 14.29 -6.73 C:18 15.52 -8.90 H 11.79 -10.57 H 13.03 -8.38 C:51 19.09 -5.02 C:26 18.51 -3.72 C:42 17.09 -3.88 H 15.52 -4.88 C:74 20.48 -5.29 C:29 20.92 -6.62 C:31 21.39 -4.24 C:16 16.79 -6.66 H 18.06 -4.88 O 21.86 -5.56 O 15.51 -10.33 C:170 15.51 -11.73 C:22 16.73 -12.42 O 14.31 -12.43 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 8 36 -1 36 37 1 37 38 1 37 39 2', 'C32H54O3', 486.372, 'C', 'Enc-1294b', 2445, '', '', '3', 1, NULL, NULL),
(3398, '20a-acetoxy-6a,22-dihydroxyhopane', '20a-Acetoxy-6a,22-dihydroxy-A-neogammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][CH2:15][C@:14]3([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@:4]([CH3:23])([CH3:24])[C@:5]1([H])[C@@H:6](O)[CH2:7][C@:8]23[CH3:26])[C@@:18]4([CH3:28])[CH2:19][C@H:20](O[C:20001]([CH3:20002])=O)[C@@H:21]5[C:22]([CH3:30])([CH3:29])O', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC[C@](C)(C)[C@]1([H])[C@@H](O)C[C@]23C)[C@@]4(C)C[C@H](OC(C)=O)[C@@H]5C(C)(C)O', '[H][C@@:53]45[CH2:22][CH2:34][C@:42]3([CH3:17])[C@:49]([H])([CH2:24][CH2:21][C@:49]2([H])[C@@:40]1([CH3:17])[CH2:40][CH2:19][CH2:44][C@:34]([CH3:37])([CH3:22])[C@:61]1([H])[C@@H:69](O)[CH2:45][C@:43]23[CH3:19])[C@@:44]4([CH3:17])[CH2:48][C@H:78](O[C:171]([CH3:21])=O)[C@@H:57]5[C:73]([CH3:31])([CH3:28])O', '40 44 C:5 11.79 -11.14 C:10 11.79 -9.69 C:1 10.53 -8.96 C:2 9.29 -9.69 C:3 9.29 -11.14 C:4 10.53 -11.87 C:6 13.03 -11.87 C:7 14.29 -11.14 C:8 14.29 -9.69 C:9 13.03 -8.96 C:14 15.52 -8.96 C:13 15.52 -7.51 C:12 14.29 -6.77 C:11 13.03 -7.51 C:15 16.79 -9.69 C:16 18.06 -8.96 C:17 18.06 -7.51 C:18 16.79 -6.77 C:24 9.67 -13.12 C:23 11.37 -13.04 C:25 11.79 -8.24 C:26 14.29 -8.24 C:27 15.52 -10.41 H 11.79 -12.08 H 13.03 -9.89 C:21 19.09 -6.53 C:20 18.51 -5.23 C:19 17.09 -5.39 H 15.52 -6.39 C:22 20.48 -6.80 C:29 20.92 -8.13 C:30 21.39 -5.75 C:28 16.79 -8.17 H 18.06 -6.39 O 21.86 -7.07 O 13.01 -13.27 O 19.21 -4.02 C:20001 20.61 -4.02 O 21.31 -2.80 C:20002 21.31 -5.23 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 7 36 -2 27 37 -2 37 38 1 38 39 2 38 40 1', '40 44 C 11.79 -11.14 C 11.79 -9.69 C 10.53 -8.96 C 9.29 -9.69 C 9.29 -11.14 C 10.53 -11.87 C 13.03 -11.87 C 14.29 -11.14 C 14.29 -9.69 C 13.03 -8.96 C 15.52 -8.96 C 15.52 -7.51 C 14.29 -6.77 C 13.03 -7.51 C 16.79 -9.69 C 18.06 -8.96 C 18.06 -7.51 C 16.79 -6.77 C 9.67 -13.12 C 11.37 -13.04 C 11.79 -8.24 C 14.29 -8.24 C 15.52 -10.41 H 11.79 -12.08 H 13.03 -9.89 C 19.09 -6.53 C 18.51 -5.23 C 17.09 -5.39 H 15.52 -6.39 C 20.48 -6.80 C 20.92 -8.13 C 21.39 -5.75 C 16.79 -8.17 H 18.06 -6.39 O 21.86 -7.07 O 13.01 -13.27 O 19.21 -4.02 C 20.61 -4.02 O 21.31 -2.80 C 21.31 -5.23 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 7 36 -2 27 37 -2 37 38 1 38 39 2 38 40 1', '40 44 C:61 11.79 -11.14 C:40 11.79 -9.69 C:40 10.53 -8.96 C:19 9.29 -9.69 C:44 9.29 -11.14 C:34 10.53 -11.87 C:69 13.03 -11.87 C:45 14.29 -11.14 C:43 14.29 -9.69 C:49 13.03 -8.96 C:42 15.52 -8.96 C:49 15.52 -7.51 C:24 14.29 -6.77 C:21 13.03 -7.51 C:34 16.79 -9.69 C:22 18.06 -8.96 C:53 18.06 -7.51 C:44 16.79 -6.77 C:22 9.67 -13.12 C:37 11.37 -13.04 C:17 11.79 -8.24 C:19 14.29 -8.24 C:17 15.52 -10.41 H 11.79 -12.08 H 13.03 -9.89 C:57 19.09 -6.53 C:78 18.51 -5.23 C:48 17.09 -5.39 H 15.52 -6.39 C:73 20.48 -6.80 C:28 20.92 -8.13 C:31 21.39 -5.75 C:17 16.79 -8.17 H 18.06 -6.39 O 21.86 -7.07 O 13.01 -13.27 O 19.21 -4.02 C:171 20.61 -4.02 O 21.31 -2.80 C:21 21.31 -5.23 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 7 36 -2 27 37 -2 37 38 1 38 39 2 38 40 1', 'C32H54O4', 502.372, 'C', 'Enc-1300', 587, 'Igual a M-347', '', '3', 1, NULL, NULL),
(3399, 'Leucotylin-6-acetate', '6a-Acetoxy-16b,22-dihydroxy-A-neogammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@:13]34[CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@:4]([CH3:23])([CH3:24])[C@:5]1([H])[C@@H:6](O[C:6001]([CH3:6002])=O)[CH2:7][C@@:8]2([CH3:26])[C@:14]3([CH3:27])[CH2:15][C@H:16](O)[C@@:17]5([H])[C@@H:21]([C:22]([CH3:30])([CH3:29])O)[CH2:20][CH2:19][C@:18]45[CH3:28]', '[H][C@]34CC[C@]2([H])[C@@]1(C)CCC[C@](C)(C)[C@]1([H])[C@@H](OC(C)=O)C[C@@]2(C)[C@]3(C)C[C@H](O)[C@@]5([H])[C@@H](C(C)(C)O)CC[C@]45C', '[H][C@:49]34[CH2:24][CH2:21][C@:49]2([H])[C@@:40]1([CH3:17])[CH2:40][CH2:18][CH2:44][C@:33]([CH3:36])([CH3:22])[C@:58]1([H])[C@@H:72](O[C:170]([CH3:22])=O)[CH2:41][C@@:43]2([CH3:18])[C@:44]3([CH3:17])[CH2:44][C@H:67](O)[C@@:61]5([H])[C@@H:51]([C:74]([CH3:31])([CH3:27])O)[CH2:28][CH2:42][C@:46]45[CH3:18]', '40 44 C:5 11.79 -8.96 C:10 11.79 -7.51 C:1 10.53 -6.78 C:2 9.29 -7.51 C:3 9.29 -8.96 C:4 10.53 -9.69 C:6 13.03 -9.69 C:7 14.29 -8.96 C:8 14.29 -7.51 C:9 13.03 -6.78 C:14 15.52 -6.78 C:13 15.52 -5.33 C:12 14.29 -4.59 C:11 13.03 -5.33 C:15 16.79 -7.51 C:16 18.06 -6.78 C:17 18.06 -5.33 C:18 16.79 -4.59 C:24 9.67 -10.94 C:23 11.37 -10.86 C:25 11.79 -6.06 C:26 14.29 -6.06 C:27 15.52 -8.23 H 11.79 -9.90 H 13.03 -7.71 C:21 19.09 -4.35 C:20 18.51 -3.05 C:19 17.09 -3.21 H 15.52 -4.21 C:22 20.48 -4.62 C:29 20.92 -5.95 C:30 21.39 -3.57 C:28 16.79 -5.99 H 18.06 -4.21 O 21.86 -4.89 O 19.28 -7.47 O 13.01 -11.09 C:6001 14.29 -11.66 C:6002 14.44 -13.05 O 15.43 -10.84 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 16 36 -1 7 37 -2 37 38 1 38 39 1 38 40 2', '40 44 C 11.79 -8.96 C 11.79 -7.51 C 10.53 -6.78 C 9.29 -7.51 C 9.29 -8.96 C 10.53 -9.69 C 13.03 -9.69 C 14.29 -8.96 C 14.29 -7.51 C 13.03 -6.78 C 15.52 -6.78 C 15.52 -5.33 C 14.29 -4.59 C 13.03 -5.33 C 16.79 -7.51 C 18.06 -6.78 C 18.06 -5.33 C 16.79 -4.59 C 9.67 -10.94 C 11.37 -10.86 C 11.79 -6.06 C 14.29 -6.06 C 15.52 -8.23 H 11.79 -9.90 H 13.03 -7.71 C 19.09 -4.35 C 18.51 -3.05 C 17.09 -3.21 H 15.52 -4.21 C 20.48 -4.62 C 20.92 -5.95 C 21.39 -3.57 C 16.79 -5.99 H 18.06 -4.21 O 21.86 -4.89 O 19.28 -7.47 O 13.01 -11.09 C 14.29 -11.66 C 14.44 -13.05 O 15.43 -10.84 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 16 36 -1 7 37 -2 37 38 1 38 39 1 38 40 2', '40 44 C:58 11.79 -8.96 C:40 11.79 -7.51 C:40 10.53 -6.78 C:18 9.29 -7.51 C:44 9.29 -8.96 C:33 10.53 -9.69 C:72 13.03 -9.69 C:41 14.29 -8.96 C:43 14.29 -7.51 C:49 13.03 -6.78 C:44 15.52 -6.78 C:49 15.52 -5.33 C:24 14.29 -4.59 C:21 13.03 -5.33 C:44 16.79 -7.51 C:67 18.06 -6.78 C:61 18.06 -5.33 C:46 16.79 -4.59 C:22 9.67 -10.94 C:36 11.37 -10.86 C:17 11.79 -6.06 C:18 14.29 -6.06 C:17 15.52 -8.23 H 11.79 -9.90 H 13.03 -7.71 C:51 19.09 -4.35 C:28 18.51 -3.05 C:42 17.09 -3.21 H 15.52 -4.21 C:74 20.48 -4.62 C:27 20.92 -5.95 C:31 21.39 -3.57 C:18 16.79 -5.99 H 18.06 -4.21 O 21.86 -4.89 O 19.28 -7.47 O 13.01 -11.09 C:170 14.29 -11.66 C:22 14.44 -13.05 O 15.43 -10.84 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 16 36 -1 7 37 -2 37 38 1 38 39 1 38 40 2', 'C32H54O4', 502.372, 'C', 'Enc-1301', 587, '', '', '3', 1, NULL, NULL),
(3400, 'Leucotylin-16-acetate', '16b-Acetoxy-6a,22-dihydroxy-A-neogammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@:13]34[CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@:4]([CH3:23])([CH3:24])[C@:5]1([H])[C@@H:6](O)[CH2:7][C@@:8]2([CH3:26])[C@:14]3([CH3:27])[CH2:15][C@H:16](O[C:16001]([CH3:16002])=O)[C@@:17]5([H])[C@@H:21]([C:22]([CH3:30])([CH3:29])O)[CH2:20][CH2:19][C@:18]45[CH3:28]', '[H][C@]34CC[C@]2([H])[C@@]1(C)CCC[C@](C)(C)[C@]1([H])[C@@H](O)C[C@@]2(C)[C@]3(C)C[C@H](OC(C)=O)[C@@]5([H])[C@@H](C(C)(C)O)CC[C@]45C', '[H][C@:49]34[CH2:24][CH2:21][C@:49]2([H])[C@@:39]1([CH3:17])[CH2:40][CH2:19][CH2:44][C@:34]([CH3:37])([CH3:22])[C@:61]1([H])[C@@H:69](O)[CH2:46][C@@:43]2([CH3:18])[C@:44]3([CH3:17])[CH2:41][C@H:73](O[C:171]([CH3:22])=O)[C@@:57]5([H])[C@@H:52]([C:73]([CH3:30])([CH3:27])O)[CH2:28][CH2:42][C@:47]45[CH3:18]', '40 44 C:5 11.78 -9.96 C:10 11.78 -8.51 C:1 10.52 -7.78 C:2 9.28 -8.51 C:3 9.28 -9.96 C:4 10.52 -10.69 C:6 13.02 -10.69 C:7 14.28 -9.96 C:8 14.28 -8.51 C:9 13.02 -7.78 C:14 15.51 -7.78 C:13 15.51 -6.33 C:12 14.28 -5.59 C:11 13.02 -6.33 C:15 16.78 -8.51 C:16 18.05 -7.78 C:17 18.05 -6.33 C:18 16.78 -5.59 C:24 9.66 -11.94 C:23 11.36 -11.86 C:25 11.78 -7.07 C:26 14.28 -7.07 C:27 15.51 -9.23 H 11.78 -10.90 H 13.02 -8.71 C:21 19.08 -5.35 C:20 18.50 -4.05 C:19 17.08 -4.21 H 15.51 -5.21 C:22 20.47 -5.62 C:29 20.91 -6.96 C:30 21.38 -4.57 C:28 16.78 -7.00 H 18.05 -5.21 O 21.85 -5.89 O 13.00 -12.09 O 19.27 -8.47 C:16001 19.28 -9.87 O 20.50 -10.56 C:16002 18.08 -10.58 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 7 36 -2 16 37 -1 37 38 1 38 39 2 38 40 1', '40 44 C 11.78 -9.96 C 11.78 -8.51 C 10.52 -7.78 C 9.28 -8.51 C 9.28 -9.96 C 10.52 -10.69 C 13.02 -10.69 C 14.28 -9.96 C 14.28 -8.51 C 13.02 -7.78 C 15.51 -7.78 C 15.51 -6.33 C 14.28 -5.59 C 13.02 -6.33 C 16.78 -8.51 C 18.05 -7.78 C 18.05 -6.33 C 16.78 -5.59 C 9.66 -11.94 C 11.36 -11.86 C 11.78 -7.07 C 14.28 -7.07 C 15.51 -9.23 H 11.78 -10.90 H 13.02 -8.71 C 19.08 -5.35 C 18.50 -4.05 C 17.08 -4.21 H 15.51 -5.21 C 20.47 -5.62 C 20.91 -6.96 C 21.38 -4.57 C 16.78 -7.00 H 18.05 -5.21 O 21.85 -5.89 O 13.00 -12.09 O 19.27 -8.47 C 19.28 -9.87 O 20.50 -10.56 C 18.08 -10.58 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 7 36 -2 16 37 -1 37 38 1 38 39 2 38 40 1', '40 44 C:61 11.78 -9.96 C:39 11.78 -8.51 C:40 10.52 -7.78 C:19 9.28 -8.51 C:44 9.28 -9.96 C:34 10.52 -10.69 C:69 13.02 -10.69 C:46 14.28 -9.96 C:43 14.28 -8.51 C:49 13.02 -7.78 C:44 15.51 -7.78 C:49 15.51 -6.33 C:24 14.28 -5.59 C:21 13.02 -6.33 C:41 16.78 -8.51 C:73 18.05 -7.78 C:57 18.05 -6.33 C:47 16.78 -5.59 C:22 9.66 -11.94 C:37 11.36 -11.86 C:17 11.78 -7.07 C:18 14.28 -7.07 C:17 15.51 -9.23 H 11.78 -10.90 H 13.02 -8.71 C:52 19.08 -5.35 C:28 18.50 -4.05 C:42 17.08 -4.21 H 15.51 -5.21 C:73 20.47 -5.62 C:27 20.91 -6.96 C:30 21.38 -4.57 C:18 16.78 -7.00 H 18.05 -5.21 O 21.85 -5.89 O 13.00 -12.09 O 19.27 -8.47 C:171 19.28 -9.87 O 20.50 -10.56 C:22 18.08 -10.58 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 12 29 -1 26 30 -2 30 31 1 30 32 1 18 33 -2 17 34 -1 30 35 1 7 36 -2 16 37 -1 37 38 1 38 39 2 38 40 1', 'C32H54O4', 502.372, 'C', 'Enc-1301b', 587, '', '', '3', 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
(3401, 'Amphistictinic acid methyl ester', '15a-Acetoxy-22-hydroxy-A-neogammaceran-24-oic acid methyl ester', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][C@H:15](O[C:15001]([CH3:15002])=O)[C@:14]3([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@:4]([CH3:23])([C:24](=O)O[CH3:24001])[C@:5]1([H])[CH2:6][CH2:7][C@:8]23[CH3:26])[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@@H:21]5[C:22]([CH3:29])([CH3:30])O', '[H][C@@]45C[C@H](OC(C)=O)[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC[C@](C)(C(=O)OC)[C@]1([H])CC[C@]23C)[C@@]4(C)CC[C@@H]5C(C)(C)O', '[H][C@@:50]45[CH2:29][C@H:77](O[C:171]([CH3:22])=O)[C@:46]3([CH3:13])[C@:49]([H])([CH2:24][CH2:21][C@:50]2([H])[C@@:38]1([CH3:14])[CH2:41][CH2:21][CH2:38][C@:44]([CH3:29])([C:178](=O)O[CH3:51])[C@:56]1([H])[CH2:19][CH2:35][C@:43]23[CH3:17])[C@@:44]4([CH3:16])[CH2:41][CH2:27][C@@H:50]5[C:74]([CH3:29])([CH3:31])O', '42 46 H 18.95 -4.60 H 12.68 -10.29 H 13.92 -8.10 H 16.41 -4.60 C:24001 8.38 -12.37 C:15002 20.10 -9.30 C:30 22.29 -3.96 C:29 21.82 -6.34 C:23 12.26 -11.25 C:28 17.68 -6.38 C:25 12.68 -6.45 C:26 15.18 -6.45 C:27 16.41 -8.62 O 18.89 -11.40 O 11.07 -12.64 O 22.76 -5.28 C:2 10.18 -7.90 C:20 19.40 -3.44 C:3 10.18 -9.35 C:1 11.42 -7.17 C:19 17.98 -3.60 C:11 13.92 -5.72 C:6 13.92 -10.08 C:12 15.18 -4.98 C:7 15.18 -9.35 C:16 18.95 -7.17 O 9.17 -11.22 O 17.68 -9.30 C:15001 18.89 -10.00 C:24 10.56 -11.33 C:15 17.68 -7.90 C:21 19.98 -4.74 C:22 21.37 -5.01 C:17 18.95 -5.72 C:5 12.68 -9.35 C:9 13.92 -7.17 C:13 16.41 -5.72 C:4 11.42 -10.08 C:18 17.68 -4.98 C:10 12.68 -7.90 C:8 15.18 -7.90 C:14 16.41 -7.17 34 1 -1 35 2 -2 36 3 -2 37 4 -1 5 27 1 6 29 1 7 33 1 8 33 1 38 9 -2 39 10 -2 40 11 -1 41 12 -1 42 13 -2 14 29 2 15 30 2 16 33 1 17 19 1 17 20 1 18 21 1 18 32 1 19 38 1 20 40 1 21 39 1 22 24 1 22 36 1 23 25 1 23 35 1 24 37 1 25 41 1 26 31 1 26 34 1 27 30 1 28 29 1 31 28 -2 38 30 -1 31 42 1 32 33 -2 32 34 1 34 39 1 35 38 1 35 40 1 36 40 1 36 41 1 37 39 1 37 42 1 41 42 1', '42 46 H 18.95 -4.60 H 12.68 -10.29 H 13.92 -8.10 H 16.41 -4.60 C 8.38 -12.37 C 20.10 -9.30 C 22.29 -3.96 C 21.82 -6.34 C 12.26 -11.25 C 17.68 -6.38 C 12.68 -6.45 C 15.18 -6.45 C 16.41 -8.62 O 18.89 -11.40 O 11.07 -12.64 O 22.76 -5.28 C 10.18 -7.90 C 19.40 -3.44 C 10.18 -9.35 C 11.42 -7.17 C 17.98 -3.60 C 13.92 -5.72 C 13.92 -10.08 C 15.18 -4.98 C 15.18 -9.35 C 18.95 -7.17 O 9.17 -11.22 O 17.68 -9.30 C 18.89 -10.00 C 10.56 -11.33 C 17.68 -7.90 C 19.98 -4.74 C 21.37 -5.01 C 18.95 -5.72 C 12.68 -9.35 C 13.92 -7.17 C 16.41 -5.72 C 11.42 -10.08 C 17.68 -4.98 C 12.68 -7.90 C 15.18 -7.90 C 16.41 -7.17 34 1 -1 35 2 -2 36 3 -2 37 4 -1 5 27 1 6 29 1 7 33 1 8 33 1 38 9 -2 39 10 -2 40 11 -1 41 12 -1 42 13 -2 14 29 2 15 30 2 16 33 1 17 19 1 17 20 1 18 21 1 18 32 1 19 38 1 20 40 1 21 39 1 22 24 1 22 36 1 23 25 1 23 35 1 24 37 1 25 41 1 26 31 1 26 34 1 27 30 1 28 29 1 31 28 -2 38 30 -1 31 42 1 32 33 -2 32 34 1 34 39 1 35 38 1 35 40 1 36 40 1 36 41 1 37 39 1 37 42 1 41 42 1', '42 46 H 18.95 -4.60 H 12.68 -10.29 H 13.92 -8.10 H 16.41 -4.60 C:51 8.38 -12.37 C:22 20.10 -9.30 C:31 22.29 -3.96 C:29 21.82 -6.34 C:29 12.26 -11.25 C:16 17.68 -6.38 C:14 12.68 -6.45 C:17 15.18 -6.45 C:13 16.41 -8.62 O 18.89 -11.40 O 11.07 -12.64 O 22.76 -5.28 C:21 10.18 -7.90 C:27 19.40 -3.44 C:38 10.18 -9.35 C:41 11.42 -7.17 C:41 17.98 -3.60 C:21 13.92 -5.72 C:19 13.92 -10.08 C:24 15.18 -4.98 C:35 15.18 -9.35 C:29 18.95 -7.17 O 9.17 -11.22 O 17.68 -9.30 C:171 18.89 -10.00 C:178 10.56 -11.33 C:77 17.68 -7.90 C:50 19.98 -4.74 C:74 21.37 -5.01 C:50 18.95 -5.72 C:56 12.68 -9.35 C:50 13.92 -7.17 C:49 16.41 -5.72 C:44 11.42 -10.08 C:44 17.68 -4.98 C:38 12.68 -7.90 C:43 15.18 -7.90 C:46 16.41 -7.17 34 1 -1 35 2 -2 36 3 -2 37 4 -1 5 27 1 6 29 1 7 33 1 8 33 1 38 9 -2 39 10 -2 40 11 -1 41 12 -1 42 13 -2 14 29 2 15 30 2 16 33 1 17 19 1 17 20 1 18 21 1 18 32 1 19 38 1 20 40 1 21 39 1 22 24 1 22 36 1 23 25 1 23 35 1 24 37 1 25 41 1 26 31 1 26 34 1 27 30 1 28 29 1 31 28 -2 38 30 -1 31 42 1 32 33 -2 32 34 1 34 39 1 35 38 1 35 40 1 36 40 1 36 41 1 37 39 1 37 42 1 41 42 1', 'C33H54O5', 530.382, 'C', 'Enc-1306', 2445, 'Igual a M-349', '', '3', 1, NULL, NULL),
(3402, '6a-Acetoxy-16b,22-dihydroxyhopan-24-oic acid', '6a-Acetoxy-16b,22-dihydroxy-A-neogammaceran-24-oic acid', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@:13]34[CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@:4]([CH3:23])([C:24](=O)O)[C@:5]1([H])[C@@H:6](O[C:6001]([CH3:6002])=O)[CH2:7][C@@:8]2([CH3:26])[C@:14]3([CH3:27])[CH2:15][C@H:16](O)[C@@:17]5([H])[C@@H:21]([C:22]([CH3:30])([CH3:29])O)[CH2:20][CH2:19][C@:18]45[CH3:28]', '[H][C@]34CC[C@]2([H])[C@@]1(C)CCC[C@](C)(C(=O)O)[C@]1([H])[C@@H](OC(C)=O)C[C@@]2(C)[C@]3(C)C[C@H](O)[C@@]5([H])[C@@H](C(C)(C)O)CC[C@]45C', '[H][C@:49]34[CH2:24][CH2:22][C@:49]2([H])[C@@:40]1([CH3:18])[CH2:40][CH2:20][CH2:41][C@:45]([CH3:33])([C:179](=O)O)[C@:59]1([H])[C@@H:73](O[C:170]([CH3:22])=O)[CH2:41][C@@:43]2([CH3:18])[C@:44]3([CH3:15])[CH2:45][C@H:67](O)[C@@:62]5([H])[C@@H:52]([C:73]([CH3:31])([CH3:28])O)[CH2:28][CH2:42][C@:46]45[CH3:18]', '42 46 H 16.03 -7.23 H 13.53 -10.73 H 18.56 -7.23 H 12.29 -12.92 C:6002 14.72 -16.23 C:30 21.89 -6.59 C:29 21.42 -8.97 C:23 11.87 -13.88 C:28 17.30 -9.01 C:25 12.29 -9.08 C:27 16.03 -11.25 C:26 14.80 -9.08 O 15.93 -14.14 O 8.77 -13.96 O 10.68 -15.26 O 19.78 -10.49 O 22.36 -7.91 C:2 9.79 -10.53 C:20 19.01 -6.07 C:3 9.79 -11.98 C:1 11.03 -9.80 C:19 17.59 -6.23 C:12 14.80 -7.61 C:11 13.53 -8.35 C:15 17.30 -10.53 C:7 14.80 -11.98 O 13.51 -14.11 C:6001 14.72 -14.83 C:24 10.17 -13.96 C:16 18.56 -9.80 C:6 13.53 -12.71 C:21 19.59 -7.37 C:22 20.98 -7.64 C:13 16.03 -8.35 C:9 13.53 -9.80 C:4 11.03 -12.71 C:17 18.56 -8.35 C:18 17.30 -7.61 C:10 12.29 -10.53 C:14 16.03 -9.80 C:8 14.80 -10.53 C:5 12.29 -11.98 34 1 -1 35 2 -2 37 3 -1 42 4 -2 5 28 1 6 33 1 7 33 1 36 8 -2 38 9 -2 39 10 -1 40 11 -2 41 12 -1 13 28 2 14 29 2 15 29 1 30 16 -1 17 33 1 18 20 1 18 21 1 19 22 1 19 32 1 20 36 1 21 39 1 22 38 1 23 24 1 23 34 1 24 35 1 25 30 1 25 40 1 26 31 1 26 41 1 27 28 1 31 27 -2 36 29 -1 30 37 1 31 42 1 32 33 -2 32 37 1 34 38 1 34 40 1 35 39 1 35 41 1 36 42 1 37 38 1 39 42 1 40 41 1', '42 46 H 16.03 -7.23 H 13.53 -10.73 H 18.56 -7.23 H 12.29 -12.92 C 14.72 -16.23 C 21.89 -6.59 C 21.42 -8.97 C 11.87 -13.88 C 17.30 -9.01 C 12.29 -9.08 C 16.03 -11.25 C 14.80 -9.08 O 15.93 -14.14 O 8.77 -13.96 O 10.68 -15.26 O 19.78 -10.49 O 22.36 -7.91 C 9.79 -10.53 C 19.01 -6.07 C 9.79 -11.98 C 11.03 -9.80 C 17.59 -6.23 C 14.80 -7.61 C 13.53 -8.35 C 17.30 -10.53 C 14.80 -11.98 O 13.51 -14.11 C 14.72 -14.83 C 10.17 -13.96 C 18.56 -9.80 C 13.53 -12.71 C 19.59 -7.37 C 20.98 -7.64 C 16.03 -8.35 C 13.53 -9.80 C 11.03 -12.71 C 18.56 -8.35 C 17.30 -7.61 C 12.29 -10.53 C 16.03 -9.80 C 14.80 -10.53 C 12.29 -11.98 34 1 -1 35 2 -2 37 3 -1 42 4 -2 5 28 1 6 33 1 7 33 1 36 8 -2 38 9 -2 39 10 -1 40 11 -2 41 12 -1 13 28 2 14 29 2 15 29 1 30 16 -1 17 33 1 18 20 1 18 21 1 19 22 1 19 32 1 20 36 1 21 39 1 22 38 1 23 24 1 23 34 1 24 35 1 25 30 1 25 40 1 26 31 1 26 41 1 27 28 1 31 27 -2 36 29 -1 30 37 1 31 42 1 32 33 -2 32 37 1 34 38 1 34 40 1 35 39 1 35 41 1 36 42 1 37 38 1 39 42 1 40 41 1', '42 46 H 16.03 -7.23 H 13.53 -10.73 H 18.56 -7.23 H 12.29 -12.92 C:22 14.72 -16.23 C:31 21.89 -6.59 C:28 21.42 -8.97 C:33 11.87 -13.88 C:18 17.30 -9.01 C:18 12.29 -9.08 C:15 16.03 -11.25 C:18 14.80 -9.08 O 15.93 -14.14 O 8.77 -13.96 O 10.68 -15.26 O 19.78 -10.49 O 22.36 -7.91 C:20 9.79 -10.53 C:28 19.01 -6.07 C:41 9.79 -11.98 C:40 11.03 -9.80 C:42 17.59 -6.23 C:24 14.80 -7.61 C:22 13.53 -8.35 C:45 17.30 -10.53 C:41 14.80 -11.98 O 13.51 -14.11 C:170 14.72 -14.83 C:179 10.17 -13.96 C:67 18.56 -9.80 C:73 13.53 -12.71 C:52 19.59 -7.37 C:73 20.98 -7.64 C:49 16.03 -8.35 C:49 13.53 -9.80 C:45 11.03 -12.71 C:62 18.56 -8.35 C:46 17.30 -7.61 C:40 12.29 -10.53 C:44 16.03 -9.80 C:43 14.80 -10.53 C:59 12.29 -11.98 34 1 -1 35 2 -2 37 3 -1 42 4 -2 5 28 1 6 33 1 7 33 1 36 8 -2 38 9 -2 39 10 -1 40 11 -2 41 12 -1 13 28 2 14 29 2 15 29 1 30 16 -1 17 33 1 18 20 1 18 21 1 19 22 1 19 32 1 20 36 1 21 39 1 22 38 1 23 24 1 23 34 1 24 35 1 25 30 1 25 40 1 26 31 1 26 41 1 27 28 1 31 27 -2 36 29 -1 30 37 1 31 42 1 32 33 -2 32 37 1 34 38 1 34 40 1 35 39 1 35 41 1 36 42 1 37 38 1 39 42 1 40 41 1', 'C32H52O6', 532.371, 'P', 'Enc-1310b', 729, '', '', '3', 1, NULL, NULL),
(3403, '6a, 16b-Diacetoxy-22-hydroxyhopan-24-oic acid', '6a,16b-Diacetoxy-,22-hydroxy-A-neogammaceran-24-oic acid', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@:13]34[CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@:4]([CH3:23])([C:24](=O)O)[C@:5]1([H])[C@@H:6](O[C:6001]([CH3:6002])=O)[CH2:7][C@@:8]2([CH3:26])[C@:14]3([CH3:27])[CH2:15][C@H:16](O[C:16001]([CH3:16002])=O)[C@@:17]5([H])[C@@H:21]([C:22]([CH3:30])([CH3:29])O)[CH2:20][CH2:19][C@:18]45[CH3:28]', '[H][C@]34CC[C@]2([H])[C@@]1(C)CCC[C@](C)(C(=O)O)[C@]1([H])[C@@H](OC(C)=O)C[C@@]2(C)[C@]3(C)C[C@H](OC(C)=O)[C@@]5([H])[C@@H](C(C)(C)O)CC[C@]45C', '[H][C@:49]34[CH2:24][CH2:21][C@:49]2([H])[C@@:40]1([CH3:17])[CH2:39][CH2:19][CH2:41][C@:44]([CH3:32])([C:181](=O)O)[C@:59]1([H])[C@@H:73](O[C:170]([CH3:22])=O)[CH2:40][C@@:43]2([CH3:18])[C@:44]3([CH3:15])[CH2:41][C@H:72](O[C:170]([CH3:22])=O)[C@@:57]5([H])[C@@H:52]([C:73]([CH3:30])([CH3:28])O)[CH2:28][CH2:42][C@:46]45[CH3:18]', '45 49 H 16.03 -7.23 H 13.53 -10.73 H 18.56 -7.23 H 12.29 -12.92 C:16002 21.01 -12.58 C:6002 14.72 -16.23 C:30 21.89 -6.59 C:29 21.42 -8.97 C:23 11.87 -13.88 C:28 17.30 -9.01 C:25 12.29 -9.08 C:27 16.03 -11.25 C:26 14.80 -9.08 O 18.59 -12.60 O 15.93 -14.14 O 8.77 -13.96 O 10.68 -15.26 O 22.36 -7.91 C:2 9.79 -10.53 C:20 19.01 -6.07 C:3 9.79 -11.98 C:1 11.03 -9.80 C:19 17.59 -6.23 C:12 14.80 -7.61 C:11 13.53 -8.35 C:15 17.30 -10.53 C:7 14.80 -11.98 O 19.78 -10.49 O 13.51 -14.11 C:16001 19.79 -11.89 C:6001 14.72 -14.83 C:24 10.17 -13.96 C:16 18.56 -9.80 C:6 13.53 -12.71 C:21 19.59 -7.37 C:22 20.98 -7.64 C:13 16.03 -8.35 C:9 13.53 -9.80 C:4 11.03 -12.71 C:17 18.56 -8.35 C:18 17.30 -7.61 C:10 12.29 -10.53 C:14 16.03 -9.80 C:8 14.80 -10.53 C:5 12.29 -11.98 37 1 -1 38 2 -2 40 3 -1 45 4 -2 5 30 1 6 31 1 7 36 1 8 36 1 39 9 -2 41 10 -2 42 11 -1 43 12 -2 44 13 -1 14 30 2 15 31 2 16 32 2 17 32 1 18 36 1 19 21 1 19 22 1 20 23 1 20 35 1 21 39 1 22 42 1 23 41 1 24 25 1 24 37 1 25 38 1 26 33 1 26 43 1 27 34 1 27 44 1 28 30 1 33 28 -1 29 31 1 34 29 -2 39 32 -1 33 40 1 34 45 1 35 36 -2 35 40 1 37 41 1 37 43 1 38 42 1 38 44 1 39 45 1 40 41 1 42 45 1 43 44 1', '45 49 H 16.03 -7.23 H 13.53 -10.73 H 18.56 -7.23 H 12.29 -12.92 C 21.01 -12.58 C 14.72 -16.23 C 21.89 -6.59 C 21.42 -8.97 C 11.87 -13.88 C 17.30 -9.01 C 12.29 -9.08 C 16.03 -11.25 C 14.80 -9.08 O 18.59 -12.60 O 15.93 -14.14 O 8.77 -13.96 O 10.68 -15.26 O 22.36 -7.91 C 9.79 -10.53 C 19.01 -6.07 C 9.79 -11.98 C 11.03 -9.80 C 17.59 -6.23 C 14.80 -7.61 C 13.53 -8.35 C 17.30 -10.53 C 14.80 -11.98 O 19.78 -10.49 O 13.51 -14.11 C 19.79 -11.89 C 14.72 -14.83 C 10.17 -13.96 C 18.56 -9.80 C 13.53 -12.71 C 19.59 -7.37 C 20.98 -7.64 C 16.03 -8.35 C 13.53 -9.80 C 11.03 -12.71 C 18.56 -8.35 C 17.30 -7.61 C 12.29 -10.53 C 16.03 -9.80 C 14.80 -10.53 C 12.29 -11.98 37 1 -1 38 2 -2 40 3 -1 45 4 -2 5 30 1 6 31 1 7 36 1 8 36 1 39 9 -2 41 10 -2 42 11 -1 43 12 -2 44 13 -1 14 30 2 15 31 2 16 32 2 17 32 1 18 36 1 19 21 1 19 22 1 20 23 1 20 35 1 21 39 1 22 42 1 23 41 1 24 25 1 24 37 1 25 38 1 26 33 1 26 43 1 27 34 1 27 44 1 28 30 1 33 28 -1 29 31 1 34 29 -2 39 32 -1 33 40 1 34 45 1 35 36 -2 35 40 1 37 41 1 37 43 1 38 42 1 38 44 1 39 45 1 40 41 1 42 45 1 43 44 1', '45 49 H 16.03 -7.23 H 13.53 -10.73 H 18.56 -7.23 H 12.29 -12.92 C:22 21.01 -12.58 C:22 14.72 -16.23 C:30 21.89 -6.59 C:28 21.42 -8.97 C:32 11.87 -13.88 C:18 17.30 -9.01 C:17 12.29 -9.08 C:15 16.03 -11.25 C:18 14.80 -9.08 O 18.59 -12.60 O 15.93 -14.14 O 8.77 -13.96 O 10.68 -15.26 O 22.36 -7.91 C:19 9.79 -10.53 C:28 19.01 -6.07 C:41 9.79 -11.98 C:39 11.03 -9.80 C:42 17.59 -6.23 C:24 14.80 -7.61 C:21 13.53 -8.35 C:41 17.30 -10.53 C:40 14.80 -11.98 O 19.78 -10.49 O 13.51 -14.11 C:170 19.79 -11.89 C:170 14.72 -14.83 C:181 10.17 -13.96 C:72 18.56 -9.80 C:73 13.53 -12.71 C:52 19.59 -7.37 C:73 20.98 -7.64 C:49 16.03 -8.35 C:49 13.53 -9.80 C:44 11.03 -12.71 C:57 18.56 -8.35 C:46 17.30 -7.61 C:40 12.29 -10.53 C:44 16.03 -9.80 C:43 14.80 -10.53 C:59 12.29 -11.98 37 1 -1 38 2 -2 40 3 -1 45 4 -2 5 30 1 6 31 1 7 36 1 8 36 1 39 9 -2 41 10 -2 42 11 -1 43 12 -2 44 13 -1 14 30 2 15 31 2 16 32 2 17 32 1 18 36 1 19 21 1 19 22 1 20 23 1 20 35 1 21 39 1 22 42 1 23 41 1 24 25 1 24 37 1 25 38 1 26 33 1 26 43 1 27 34 1 27 44 1 28 30 1 33 28 -1 29 31 1 34 29 -2 39 32 -1 33 40 1 34 45 1 35 36 -2 35 40 1 37 41 1 37 43 1 38 42 1 38 44 1 39 45 1 40 41 1 42 45 1 43 44 1', 'C34H54O7', 574.391, 'C', 'Enc-1310c', 729, '', '', '3', 1, NULL, NULL),
(3404, 'Leucotylin-6,16-diacetate', '6a,16b-Diacetoxy-22-hydroxy-A-neogammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@:13]34[CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@:4]([CH3:23])([CH3:24])[C@:5]1([H])[C@@H:6](O[C:6001]([CH3:6002])=O)[CH2:7][C@@:8]2([CH3:26])[C@:14]3([CH3:27])[CH2:15][C@H:16](O[C:16001]([CH3:16002])=O)[C@@:17]5([H])[C@@H:21]([C:22]([CH3:30])([CH3:29])O)[CH2:20][CH2:19][C@:18]45[CH3:28]', '[H][C@]34CC[C@]2([H])[C@@]1(C)CCC[C@](C)(C)[C@]1([H])[C@@H](OC(C)=O)C[C@@]2(C)[C@]3(C)C[C@H](OC(C)=O)[C@@]5([H])[C@@H](C(C)(C)O)CC[C@]45C', '[H][C@:49]34[CH2:23][CH2:21][C@:49]2([H])[C@@:40]1([CH3:17])[CH2:40][CH2:18][CH2:43][C@:33]([CH3:36])([CH3:22])[C@:58]1([H])[C@@H:73](O[C:170]([CH3:22])=O)[CH2:41][C@@:43]2([CH3:18])[C@:44]3([CH3:17])[CH2:41][C@H:72](O[C:171]([CH3:22])=O)[C@@:57]5([H])[C@@H:52]([C:73]([CH3:30])([CH3:27])O)[CH2:28][CH2:42][C@:47]45[CH3:18]', '43 47 H 15.52 -7.23 H 13.03 -10.73 H 18.06 -7.23 H 11.79 -12.92 C:16002 20.51 -12.58 C:6002 14.21 -16.23 C:30 21.39 -6.59 C:29 20.92 -8.97 C:23 11.37 -13.88 C:24 9.67 -13.96 C:28 16.79 -9.01 C:25 11.79 -9.08 C:27 15.52 -11.25 C:26 14.29 -9.08 O 18.08 -12.60 O 15.43 -14.13 O 21.86 -7.91 C:2 9.29 -10.53 C:20 18.51 -6.07 C:3 9.29 -11.98 C:1 10.53 -9.80 C:12 14.29 -7.61 C:11 13.03 -8.35 C:19 17.09 -6.23 C:15 16.79 -10.53 C:7 14.29 -11.98 O 19.29 -10.49 O 13.03 -14.11 C:16001 19.29 -11.89 C:6001 14.21 -14.83 C:16 18.06 -9.80 C:6 13.03 -12.71 C:21 19.09 -7.37 C:22 20.48 -7.64 C:4 10.53 -12.71 C:13 15.52 -8.35 C:9 13.03 -9.80 C:17 18.06 -8.35 C:18 16.79 -7.61 C:10 11.79 -10.53 C:14 15.52 -9.80 C:8 14.29 -10.53 C:5 11.79 -11.98 36 1 -1 37 2 -2 38 3 -1 43 4 -2 5 29 1 6 30 1 7 34 1 8 34 1 35 9 -2 35 10 -1 39 11 -2 40 12 -1 41 13 -2 42 14 -1 15 29 2 16 30 2 17 34 1 18 20 1 18 21 1 19 24 1 19 33 1 20 35 1 21 40 1 22 23 1 22 36 1 23 37 1 24 39 1 25 31 1 25 41 1 26 32 1 26 42 1 27 29 1 31 27 -1 28 30 1 32 28 -2 31 38 1 32 43 1 33 34 -2 33 38 1 35 43 1 36 39 1 36 41 1 37 40 1 37 42 1 38 39 1 40 43 1 41 42 1', '43 47 H 15.52 -7.23 H 13.03 -10.73 H 18.06 -7.23 H 11.79 -12.92 C 20.51 -12.58 C 14.21 -16.23 C 21.39 -6.59 C 20.92 -8.97 C 11.37 -13.88 C 9.67 -13.96 C 16.79 -9.01 C 11.79 -9.08 C 15.52 -11.25 C 14.29 -9.08 O 18.08 -12.60 O 15.43 -14.13 O 21.86 -7.91 C 9.29 -10.53 C 18.51 -6.07 C 9.29 -11.98 C 10.53 -9.80 C 14.29 -7.61 C 13.03 -8.35 C 17.09 -6.23 C 16.79 -10.53 C 14.29 -11.98 O 19.29 -10.49 O 13.03 -14.11 C 19.29 -11.89 C 14.21 -14.83 C 18.06 -9.80 C 13.03 -12.71 C 19.09 -7.37 C 20.48 -7.64 C 10.53 -12.71 C 15.52 -8.35 C 13.03 -9.80 C 18.06 -8.35 C 16.79 -7.61 C 11.79 -10.53 C 15.52 -9.80 C 14.29 -10.53 C 11.79 -11.98 36 1 -1 37 2 -2 38 3 -1 43 4 -2 5 29 1 6 30 1 7 34 1 8 34 1 35 9 -2 35 10 -1 39 11 -2 40 12 -1 41 13 -2 42 14 -1 15 29 2 16 30 2 17 34 1 18 20 1 18 21 1 19 24 1 19 33 1 20 35 1 21 40 1 22 23 1 22 36 1 23 37 1 24 39 1 25 31 1 25 41 1 26 32 1 26 42 1 27 29 1 31 27 -1 28 30 1 32 28 -2 31 38 1 32 43 1 33 34 -2 33 38 1 35 43 1 36 39 1 36 41 1 37 40 1 37 42 1 38 39 1 40 43 1 41 42 1', '43 47 H 15.52 -7.23 H 13.03 -10.73 H 18.06 -7.23 H 11.79 -12.92 C:22 20.51 -12.58 C:22 14.21 -16.23 C:30 21.39 -6.59 C:27 20.92 -8.97 C:36 11.37 -13.88 C:22 9.67 -13.96 C:18 16.79 -9.01 C:17 11.79 -9.08 C:17 15.52 -11.25 C:18 14.29 -9.08 O 18.08 -12.60 O 15.43 -14.13 O 21.86 -7.91 C:18 9.29 -10.53 C:28 18.51 -6.07 C:43 9.29 -11.98 C:40 10.53 -9.80 C:23 14.29 -7.61 C:21 13.03 -8.35 C:42 17.09 -6.23 C:41 16.79 -10.53 C:41 14.29 -11.98 O 19.29 -10.49 O 13.03 -14.11 C:171 19.29 -11.89 C:170 14.21 -14.83 C:72 18.06 -9.80 C:73 13.03 -12.71 C:52 19.09 -7.37 C:73 20.48 -7.64 C:33 10.53 -12.71 C:49 15.52 -8.35 C:49 13.03 -9.80 C:57 18.06 -8.35 C:47 16.79 -7.61 C:40 11.79 -10.53 C:44 15.52 -9.80 C:43 14.29 -10.53 C:58 11.79 -11.98 36 1 -1 37 2 -2 38 3 -1 43 4 -2 5 29 1 6 30 1 7 34 1 8 34 1 35 9 -2 35 10 -1 39 11 -2 40 12 -1 41 13 -2 42 14 -1 15 29 2 16 30 2 17 34 1 18 20 1 18 21 1 19 24 1 19 33 1 20 35 1 21 40 1 22 23 1 22 36 1 23 37 1 24 39 1 25 31 1 25 41 1 26 32 1 26 42 1 27 29 1 31 27 -1 28 30 1 32 28 -2 31 38 1 32 43 1 33 34 -2 33 38 1 35 43 1 36 39 1 36 41 1 37 40 1 37 42 1 38 39 1 40 43 1 41 42 1', 'C34H56O5', 544.393, 'C', 'Enc-1312', 587, '', '', '3', 1, NULL, NULL),
(3405, '22,29,30-trisnorneohop-13(18)-ene', 'B:A-Neo-22,29,30-trinorgammacer-13(18)-ene', 'Terpenoids', 'Triterpenoids', 'Neohopanes', '[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])[CH2:21][CH2:20][CH2:19][C:18]1=[C:13]2[CH2:12][CH2:11][C@:9]3([H])[C@@:10]4([CH3:25])[CH2:1][CH2:2][CH2:3][C@:4]5([CH3:23])[CH3:24]', '[H][C@@]45CC[C@@]3(C)[C@]2(C)CC[C@]1(C)CCCC1=C2CC[C@]3([H])[C@@]4(C)CCC[C@]5(C)C', '[H][C@@:57]45[CH2:19][CH2:35][C@@:42]3([CH3:19])[C@:41]2([CH3:24])[CH2:29][CH2:37][C@:42]1([CH3:27])[CH2:43][CH2:22][CH2:28][C:139]1=[C:132]2[CH2:27][CH2:22][C@:52]3([H])[C@@:38]4([CH3:17])[CH2:41][CH2:19][CH2:42][C@:33]5([CH3:33])[CH3:22]', '29 33 C:5 13.21 -10.02 C:10 13.21 -8.58 C:1 11.97 -7.86 C:2 10.74 -8.58 C:3 10.74 -10.02 C:4 11.97 -10.74 C:6 14.44 -10.74 C:7 15.68 -10.02 C:8 15.68 -8.58 C:9 14.44 -7.86 C:14 16.90 -7.86 C:13 16.90 -6.44 C:12 15.68 -5.70 C:11 14.44 -6.44 C:15 18.16 -8.58 C:16 19.40 -7.86 C:17 19.40 -6.44 C:18 18.16 -5.70 C:24 11.11 -11.97 C:23 12.80 -11.89 C:25 13.21 -7.15 C:26 15.68 -7.15 C:27 16.90 -9.30 H 13.21 -10.95 H 14.44 -8.78 C:21 20.43 -5.46 C:20 19.85 -4.18 C:19 18.45 -4.34 C:28 19.40 -5.05 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 2 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 17 29 -2', '29 33 C 13.21 -10.02 C 13.21 -8.58 C 11.97 -7.86 C 10.74 -8.58 C 10.74 -10.02 C 11.97 -10.74 C 14.44 -10.74 C 15.68 -10.02 C 15.68 -8.58 C 14.44 -7.86 C 16.90 -7.86 C 16.90 -6.44 C 15.68 -5.70 C 14.44 -6.44 C 18.16 -8.58 C 19.40 -7.86 C 19.40 -6.44 C 18.16 -5.70 C 11.11 -11.97 C 12.80 -11.89 C 13.21 -7.15 C 15.68 -7.15 C 16.90 -9.30 H 13.21 -10.95 H 14.44 -8.78 C 20.43 -5.46 C 19.85 -4.18 C 18.45 -4.34 C 19.40 -5.05 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 2 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 17 29 -2', '29 33 C:57 13.21 -10.02 C:38 13.21 -8.58 C:41 11.97 -7.86 C:19 10.74 -8.58 C:42 10.74 -10.02 C:33 11.97 -10.74 C:19 14.44 -10.74 C:35 15.68 -10.02 C:42 15.68 -8.58 C:52 14.44 -7.86 C:41 16.90 -7.86 C:132 16.90 -6.44 C:27 15.68 -5.70 C:22 14.44 -6.44 C:29 18.16 -8.58 C:37 19.40 -7.86 C:42 19.40 -6.44 C:139 18.16 -5.70 C:22 11.11 -11.97 C:33 12.80 -11.89 C:17 13.21 -7.15 C:19 15.68 -7.15 C:24 16.90 -9.30 H 13.21 -10.95 H 14.44 -8.78 C:43 20.43 -5.46 C:22 19.85 -4.18 C:28 18.45 -4.34 C:27 19.40 -5.05 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 2 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -1 11 23 -2 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 17 29 -2', 'C27H44', 368.305, 'C', 'Enc-1322', 557, '', '', '3', 1, NULL, NULL),
(3406, 'Boehmerone', '3-Oxo-8a,14b,17b,21b-B:A-neogammacer-13(18)-ene', 'Terpenoids', 'Triterpenoids', 'Neohopanes', '[H][C@@:5]34[CH2:6][CH2:7][C@:8]2([CH3:26])[C@@:14]1([CH3:27])[CH2:15][CH2:16][C@:17]5([CH3:28])[C:18](=[C:13]1[CH2:12][CH2:11][C@:9]2([H])[C@@:10]3([CH3:25])[CH2:1][CH2:2][C:3](=O)[C@:4]4([CH3:23])[CH3:24])[CH2:19][CH2:20][C@H:21]5[CH:22]([CH3:30])[CH3:29]', '[H][C@@]34CC[C@]2(C)[C@@]1(C)CC[C@]5(C)C(=C1CC[C@]2([H])[C@@]3(C)CCC(=O)[C@]4(C)C)CC[C@H]5C(C)C', '[H][C@@:44]34[CH2:22][CH2:30][C@:42]2([CH3:24])[C@@:42]1([CH3:27])[CH2:26][CH2:34][C@:43]5([CH3:25])[C:142](=[C:131]1[CH2:26][CH2:20][C@:48]2([H])[C@@:36]3([CH3:18])[CH2:32][CH2:34][C:220](=O)[C@:47]4([CH3:29])[CH3:20])[CH2:28][CH2:38][C@H:59]5[CH:30]([CH3:23])[CH3:23]', '33 37 C:5 12.67 -10.03 C:10 12.67 -8.59 C:1 11.42 -7.87 C:2 10.19 -8.59 C:3 10.19 -10.03 C:4 11.42 -10.75 C:6 13.90 -10.75 C:7 15.14 -10.03 C:8 15.14 -8.59 C:9 13.90 -7.87 C:14 16.35 -7.87 C:13 16.35 -6.44 C:12 15.14 -5.70 C:11 13.90 -6.44 C:15 17.61 -8.59 C:16 18.86 -7.87 C:17 18.86 -6.44 C:18 17.61 -5.70 C:24 10.56 -11.98 C:23 12.25 -11.90 C:25 12.67 -7.15 C:26 15.14 -7.15 C:27 16.35 -9.30 H 12.67 -10.96 H 13.90 -8.79 C:21 19.88 -5.47 C:20 19.31 -4.18 C:19 17.91 -4.34 C:22 21.26 -5.73 C:29 21.70 -7.04 C:30 22.17 -4.69 C:28 18.86 -5.05 O 8.99 -10.73 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 2 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -2 11 23 -1 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 26 29 -1 29 30 1 29 31 1 17 32 -1 5 33 2', '33 37 C 12.67 -10.03 C 12.67 -8.59 C 11.42 -7.87 C 10.19 -8.59 C 10.19 -10.03 C 11.42 -10.75 C 13.90 -10.75 C 15.14 -10.03 C 15.14 -8.59 C 13.90 -7.87 C 16.35 -7.87 C 16.35 -6.44 C 15.14 -5.70 C 13.90 -6.44 C 17.61 -8.59 C 18.86 -7.87 C 18.86 -6.44 C 17.61 -5.70 C 10.56 -11.98 C 12.25 -11.90 C 12.67 -7.15 C 15.14 -7.15 C 16.35 -9.30 H 12.67 -10.96 H 13.90 -8.79 C 19.88 -5.47 C 19.31 -4.18 C 17.91 -4.34 C 21.26 -5.73 C 21.70 -7.04 C 22.17 -4.69 C 18.86 -5.05 O 8.99 -10.73 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 2 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -2 11 23 -1 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 26 29 -1 29 30 1 29 31 1 17 32 -1 5 33 2', '33 37 C:44 12.67 -10.03 C:36 12.67 -8.59 C:32 11.42 -7.87 C:34 10.19 -8.59 C:220 10.19 -10.03 C:47 11.42 -10.75 C:22 13.90 -10.75 C:30 15.14 -10.03 C:42 15.14 -8.59 C:48 13.90 -7.87 C:42 16.35 -7.87 C:131 16.35 -6.44 C:26 15.14 -5.70 C:20 13.90 -6.44 C:26 17.61 -8.59 C:34 18.86 -7.87 C:43 18.86 -6.44 C:142 17.61 -5.70 C:20 10.56 -11.98 C:29 12.25 -11.90 C:18 12.67 -7.15 C:24 15.14 -7.15 C:27 16.35 -9.30 H 12.67 -10.96 H 13.90 -8.79 C:59 19.88 -5.47 C:38 19.31 -4.18 C:28 17.91 -4.34 C:30 21.26 -5.73 C:23 21.70 -7.04 C:23 22.17 -4.69 C:25 18.86 -5.05 O 8.99 -10.73 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 2 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -2 11 23 -1 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 26 29 -1 29 30 1 29 31 1 17 32 -1 5 33 2', 'C30H48O', 424.336, 'C', 'Enc-1326', 1732, 'Igual a M-389', '', '3', 1, NULL, NULL),
(3407, 'Lupenyl acetate', '3b-Acetoxylup-20(29)-ene', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[CH2:21][CH2:22][C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O[C:3001]([CH3:3002])=O)[C@:4]5([CH3:23])[CH3:24]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(C)CC[C@]23C)[C@@]4(C)CC[C@H](OC(C)=O)[C@]5(C)C', '[H][C@@:55]45[CH2:18][CH2:34][C@:41]3([CH3:16])[C@:50]([H])([CH2:21][CH2:25][C@:38]2([H])[C@@:48]1([H])[C@H:48]([C:151](=[CH2:109])[CH3:19])[CH2:30][CH2:40][C@:43]1([CH3:18])[CH2:36][CH2:28][C@:43]23[CH3:15])[C@@:37]4([CH3:16])[CH2:38][CH2:24][C@H:81](O[C:9999]([CH3:9999])=O)[C@:38]5([CH3:28])[CH3:17]', '38 42 C:5 14.98 -11.15 C:10 14.98 -9.68 C:1 13.73 -8.96 C:2 12.48 -9.68 C:3 12.48 -11.15 C:4 13.73 -11.87 C:6 16.24 -11.87 C:7 17.48 -11.15 C:8 17.48 -9.68 C:9 16.24 -8.96 C:14 18.73 -8.96 C:13 18.73 -7.52 C:12 17.48 -6.78 C:11 16.24 -7.52 C:15 19.99 -9.68 C:16 21.27 -8.96 C:17 21.27 -7.52 C:18 19.99 -6.78 C:24 12.77 -13.11 C:23 14.56 -13.06 C:28 21.27 -6.07 C:25 14.98 -8.25 C:26 17.48 -8.25 C:27 18.73 -10.41 H 19.99 -7.84 H 14.98 -12.08 H 16.24 -9.90 C:22 22.31 -6.54 C:21 21.73 -5.24 C:19 20.29 -5.40 C:20 19.34 -4.35 C:29 19.78 -2.98 C:30 17.95 -4.65 H 18.73 -6.48 O 11.28 -11.87 C:3001 10.05 -11.19 C:3002 8.85 -11.91 O 10.03 -9.79 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 17 21 -1 2 22 -1 9 23 -1 11 24 -2 18 25 -2 1 26 -2 10 27 -2 28 29 1 29 30 1 18 30 1 17 28 1 30 31 -2 31 32 2 31 33 1 12 34 -1 5 35 -1 35 36 1 36 37 1 36 38 2', '38 42 C 14.98 -11.15 C 14.98 -9.68 C 13.73 -8.96 C 12.48 -9.68 C 12.48 -11.15 C 13.73 -11.87 C 16.24 -11.87 C 17.48 -11.15 C 17.48 -9.68 C 16.24 -8.96 C 18.73 -8.96 C 18.73 -7.52 C 17.48 -6.78 C 16.24 -7.52 C 19.99 -9.68 C 21.27 -8.96 C 21.27 -7.52 C 19.99 -6.78 C 12.77 -13.11 C 14.56 -13.06 C 21.27 -6.07 C 14.98 -8.25 C 17.48 -8.25 C 18.73 -10.41 H 19.99 -7.84 H 14.98 -12.08 H 16.24 -9.90 C 22.31 -6.54 C 21.73 -5.24 C 20.29 -5.40 C 19.34 -4.35 C 19.78 -2.98 C 17.95 -4.65 H 18.73 -6.48 O 11.28 -11.87 C 10.05 -11.19 C 8.85 -11.91 O 10.03 -9.79 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 17 21 -1 2 22 -1 9 23 -1 11 24 -2 18 25 -2 1 26 -2 10 27 -2 28 29 1 29 30 1 18 30 1 17 28 1 30 31 -2 31 32 2 31 33 1 12 34 -1 5 35 -1 35 36 1 36 37 1 36 38 2', '38 42 C:55 14.98 -11.15 C:37 14.98 -9.68 C:38 13.73 -8.96 C:24 12.48 -9.68 C:81 12.48 -11.15 C:38 13.73 -11.87 C:18 16.24 -11.87 C:34 17.48 -11.15 C:41 17.48 -9.68 C:50 16.24 -8.96 C:43 18.73 -8.96 C:38 18.73 -7.52 C:25 17.48 -6.78 C:21 16.24 -7.52 C:28 19.99 -9.68 C:36 21.27 -8.96 C:43 21.27 -7.52 C:48 19.99 -6.78 C:17 12.77 -13.11 C:28 14.56 -13.06 C:18 21.27 -6.07 C:16 14.98 -8.25 C:16 17.48 -8.25 C:15 18.73 -10.41 H 19.99 -7.84 H 14.98 -12.08 H 16.24 -9.90 C:40 22.31 -6.54 C:30 21.73 -5.24 C:48 20.29 -5.40 C:151 19.34 -4.35 C:109 19.78 -2.98 C:19 17.95 -4.65 H 18.73 -6.48 O 11.28 -11.87 C 10.05 -11.19 C 8.85 -11.91 O 10.03 -9.79 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 1 11 15 1 6 19 -1 6 20 -2 17 21 -1 2 22 -1 9 23 -1 11 24 -2 18 25 -2 1 26 -2 10 27 -2 28 29 1 29 30 1 18 30 1 17 28 1 30 31 -2 31 32 2 31 33 1 12 34 -1 5 35 -1 35 36 1 36 37 1 36 38 2', 'C32H52O2', 468.373, 'A', 'Enc-1135', 2198, '', '', '3', 1, NULL, NULL),
(3408, 'Chiisanogenin', '1a-hidroxy-3,4-secolup-4(23):20(29)-dien-28-oic acid-3,11a-olide', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@:11]34[CH2:12][C@:13]2([H])[C@@:18]1([H])[C@H:19]([C:20](=[CH2:29])[CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O)[CH2:16][CH2:15][C@@:14]2([CH3:27])[C@:8]5([CH3:26])[CH2:7][CH2:6][C@@:5]([H])([C:4](=[CH2:23])[CH3:24])[C@:10]([CH3:25])([CH2:1][CH2:2][C:3](=O)O3)[C@@:9]45[H]', '[H][C@]34C[C@]2([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(C(=O)O)CC[C@@]2(C)[C@]5(C)CC[C@@]([H])(C(=C)C)[C@](C)(CCC(=O)O3)[C@@]45[H]', '[H][C@:71]34[CH2:33][C@:35]2([H])[C@@:48]1([H])[C@H:50]([C:151](=[CH2:111])[CH3:19])[CH2:30][CH2:37][C@:56]1([C:179](=O)O)[CH2:33][CH2:31][C@@:42]2([CH3:14])[C@:42]5([CH3:18])[CH2:34][CH2:25][C@@:50]([H])([C:148](=[CH2:114])[CH3:24])[C@:44]([CH3:19])([CH2:75][CH2:39][C:173](=O)O3)[C@@:44]45[H]', '39 43 H 13.69 -9.51 H 12.41 -15.15 H 16.24 -9.45 H 17.53 -10.83 H 13.69 -12.92 C:29 17.31 -5.88 C:23 9.90 -14.22 C:30 15.44 -7.58 C:24 11.14 -16.36 C:25 12.41 -11.24 C:27 16.24 -13.45 C:26 14.97 -11.24 O 10.79 -8.39 O 21.29 -10.52 O 20.04 -12.65 C:2 10.69 -10.80 C:21 19.29 -8.19 C:1 11.11 -12.16 C:6 13.69 -14.93 C:22 19.88 -9.51 C:7 14.97 -14.20 C:15 17.53 -12.70 C:16 18.82 -11.97 C:12 14.97 -9.76 O 12.92 -9.53 C:20 16.86 -7.28 C:4 11.14 -14.93 C:3 11.50 -9.64 C:28 20.05 -11.22 C:19 17.83 -8.35 C:11 13.69 -10.51 C:5 12.41 -14.20 C:13 16.24 -10.51 C:18 17.53 -9.76 C:9 13.69 -11.97 C:10 12.41 -12.70 C:14 16.24 -11.97 C:8 14.97 -12.70 C:17 18.82 -10.51 31 1 -1 32 2 -2 33 3 -1 34 4 -2 35 5 -2 6 26 2 7 27 2 8 26 1 9 27 1 36 10 -1 37 11 -2 38 12 -1 13 28 2 14 29 2 15 29 1 16 18 1 16 28 1 17 20 1 17 30 1 18 36 1 19 21 1 19 32 1 20 39 1 21 38 1 22 23 1 22 37 1 23 39 1 24 31 1 24 33 1 25 28 1 25 31 1 30 26 -2 27 32 1 39 29 -1 30 34 1 31 35 1 32 36 1 33 34 1 33 37 1 34 39 1 35 36 1 35 38 1 37 38 1', '39 43 H 13.69 -9.51 H 12.41 -15.15 H 16.24 -9.45 H 17.53 -10.83 H 13.69 -12.92 C 17.31 -5.88 C 9.90 -14.22 C 15.44 -7.58 C 11.14 -16.36 C 12.41 -11.24 C 16.24 -13.45 C 14.97 -11.24 O 10.79 -8.39 O 21.29 -10.52 O 20.04 -12.65 C 10.69 -10.80 C 19.29 -8.19 C 11.11 -12.16 C 13.69 -14.93 C 19.88 -9.51 C 14.97 -14.20 C 17.53 -12.70 C 18.82 -11.97 C 14.97 -9.76 O 12.92 -9.53 C 16.86 -7.28 C 11.14 -14.93 C 11.50 -9.64 C 20.05 -11.22 C 17.83 -8.35 C 13.69 -10.51 C 12.41 -14.20 C 16.24 -10.51 C 17.53 -9.76 C 13.69 -11.97 C 12.41 -12.70 C 16.24 -11.97 C 14.97 -12.70 C 18.82 -10.51 31 1 -1 32 2 -2 33 3 -1 34 4 -2 35 5 -2 6 26 2 7 27 2 8 26 1 9 27 1 36 10 -1 37 11 -2 38 12 -1 13 28 2 14 29 2 15 29 1 16 18 1 16 28 1 17 20 1 17 30 1 18 36 1 19 21 1 19 32 1 20 39 1 21 38 1 22 23 1 22 37 1 23 39 1 24 31 1 24 33 1 25 28 1 25 31 1 30 26 -2 27 32 1 39 29 -1 30 34 1 31 35 1 32 36 1 33 34 1 33 37 1 34 39 1 35 36 1 35 38 1 37 38 1', '39 43 H 13.69 -9.51 H 12.41 -15.15 H 16.24 -9.45 H 17.53 -10.83 H 13.69 -12.92 C:111 17.31 -5.88 C:114 9.90 -14.22 C:19 15.44 -7.58 C:24 11.14 -16.36 C:19 12.41 -11.24 C:14 16.24 -13.45 C:18 14.97 -11.24 O 10.79 -8.39 O 21.29 -10.52 O 20.04 -12.65 C:39 10.69 -10.80 C:30 19.29 -8.19 C:75 11.11 -12.16 C:25 13.69 -14.93 C:37 19.88 -9.51 C:34 14.97 -14.20 C:31 17.53 -12.70 C:33 18.82 -11.97 C:33 14.97 -9.76 O 12.92 -9.53 C:151 16.86 -7.28 C:148 11.14 -14.93 C:173 11.50 -9.64 C:179 20.05 -11.22 C:50 17.83 -8.35 C:71 13.69 -10.51 C:50 12.41 -14.20 C:35 16.24 -10.51 C:48 17.53 -9.76 C:44 13.69 -11.97 C:44 12.41 -12.70 C:42 16.24 -11.97 C:42 14.97 -12.70 C:56 18.82 -10.51 31 1 -1 32 2 -2 33 3 -1 34 4 -2 35 5 -2 6 26 2 7 27 2 8 26 1 9 27 1 36 10 -1 37 11 -2 38 12 -1 13 28 2 14 29 2 15 29 1 16 18 1 16 28 1 17 20 1 17 30 1 18 36 1 19 21 1 19 32 1 20 39 1 21 38 1 22 23 1 22 37 1 23 39 1 24 31 1 24 33 1 25 28 1 25 31 1 30 26 -2 27 32 1 39 29 -1 30 34 1 31 35 1 32 36 1 33 34 1 33 37 1 34 39 1 35 36 1 35 38 1 37 38 1', 'C30H44O4', 468.358, 'P', 'Enc-1157', 1088, '', '', '3', 1, NULL, NULL),
(3409, 'Hopene-1(hop-17(21)-ene)', 'A''-Neogammacer-17(21)-ene', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([H])[C@@:18]1([CH3:28])[CH2:19][CH2:20][C:21]([CH:22]([CH3:30])[CH3:29])=[C:17]1[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[CH2:1][CH2:2][CH2:3][C@@:4]5([CH3:24])[CH3:23]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC(C(C)C)=C1CC[C@]23C)[C@@]4(C)CCC[C@@]5(C)C', '[H][C@@:56]45[CH2:19][CH2:33][C@:42]3([CH3:16])[C@:51]([H])([CH2:21][CH2:24][C@:49]2([H])[C@@:50]1([CH3:19])[CH2:42][CH2:27][C:140]([CH:26]([CH3:22])[CH3:21])=[C:136]1[CH2:20][CH2:32][C@:42]23[CH3:15])[C@@:37]4([CH3:16])[CH2:40][CH2:42][CH2:9999][C@@:33]5([CH3:22])[CH3:33]', '33 37 H 12.06 -10.96 H 15.77 -5.30 H 13.29 -8.78 C:29 21.15 -7.03 C:30 21.62 -4.66 C:23 11.64 -11.91 C:24 9.95 -11.99 C:28 17.03 -7.07 C:25 12.06 -7.14 C:27 15.77 -9.30 C:26 14.54 -7.14 C:2 9.57 -8.58 C:20 18.74 -4.14 C:3 9.57 -10.02 C:1 10.80 -7.85 C:16 18.29 -7.85 C:19 17.33 -4.30 C:6 13.29 -10.75 C:12 14.54 -5.68 C:11 13.29 -6.41 C:15 17.03 -8.58 C:7 14.54 -10.02 C:22 20.70 -5.71 C:21 19.32 -5.44 C:4 10.80 -10.75 C:17 18.29 -6.41 C:5 12.06 -10.02 C:13 15.77 -6.41 C:9 13.29 -7.85 C:18 17.03 -5.68 C:10 12.06 -8.58 C:14 15.77 -7.85 C:8 14.54 -8.58 27 1 -2 28 2 -1 29 3 -2 4 23 1 5 23 1 25 6 -2 25 7 -1 30 8 -2 31 9 -1 32 10 -2 33 11 -1 12 14 1 12 15 1 13 17 1 13 24 1 14 25 1 15 31 1 16 21 1 16 26 1 17 30 1 18 22 1 18 27 1 19 20 1 19 28 1 20 29 1 21 32 1 22 33 1 23 24 1 24 26 2 25 27 1 26 30 1 27 31 1 28 30 1 28 32 1 29 31 1 29 33 1 32 33 1', '33 37 H 12.06 -10.96 H 15.77 -5.30 H 13.29 -8.78 C 21.15 -7.03 C 21.62 -4.66 C 11.64 -11.91 C 9.95 -11.99 C 17.03 -7.07 C 12.06 -7.14 C 15.77 -9.30 C 14.54 -7.14 C 9.57 -8.58 C 18.74 -4.14 C 9.57 -10.02 C 10.80 -7.85 C 18.29 -7.85 C 17.33 -4.30 C 13.29 -10.75 C 14.54 -5.68 C 13.29 -6.41 C 17.03 -8.58 C 14.54 -10.02 C 20.70 -5.71 C 19.32 -5.44 C 10.80 -10.75 C 18.29 -6.41 C 12.06 -10.02 C 15.77 -6.41 C 13.29 -7.85 C 17.03 -5.68 C 12.06 -8.58 C 15.77 -7.85 C 14.54 -8.58 27 1 -2 28 2 -1 29 3 -2 4 23 1 5 23 1 25 6 -2 25 7 -1 30 8 -2 31 9 -1 32 10 -2 33 11 -1 12 14 1 12 15 1 13 17 1 13 24 1 14 25 1 15 31 1 16 21 1 16 26 1 17 30 1 18 22 1 18 27 1 19 20 1 19 28 1 20 29 1 21 32 1 22 33 1 23 24 1 24 26 2 25 27 1 26 30 1 27 31 1 28 30 1 28 32 1 29 31 1 29 33 1 32 33 1', '33 37 H 12.06 -10.96 H 15.77 -5.30 H 13.29 -8.78 C:21 21.15 -7.03 C:22 21.62 -4.66 C:33 11.64 -11.91 C:22 9.95 -11.99 C:19 17.03 -7.07 C:16 12.06 -7.14 C:15 15.77 -9.30 C:16 14.54 -7.14 C:42 9.57 -8.58 C:27 18.74 -4.14 C 9.57 -10.02 C:40 10.80 -7.85 C:20 18.29 -7.85 C:42 17.33 -4.30 C:19 13.29 -10.75 C:24 14.54 -5.68 C:21 13.29 -6.41 C:32 17.03 -8.58 C:33 14.54 -10.02 C:26 20.70 -5.71 C:140 19.32 -5.44 C:33 10.80 -10.75 C:136 18.29 -6.41 C:56 12.06 -10.02 C:49 15.77 -6.41 C:51 13.29 -7.85 C:50 17.03 -5.68 C:37 12.06 -8.58 C:42 15.77 -7.85 C:42 14.54 -8.58 27 1 -2 28 2 -1 29 3 -2 4 23 1 5 23 1 25 6 -2 25 7 -1 30 8 -2 31 9 -1 32 10 -2 33 11 -1 12 14 1 12 15 1 13 17 1 13 24 1 14 25 1 15 31 1 16 21 1 16 26 1 17 30 1 18 22 1 18 27 1 19 20 1 19 28 1 20 29 1 21 32 1 22 33 1 23 24 1 24 26 2 25 27 1 26 30 1 27 31 1 28 30 1 28 32 1 29 31 1 29 33 1 32 33 1', 'C30H50', 410.345, 'C', 'Enc-1222', 2056, '', '', '3', 1, NULL, NULL),
(3410, 'Zeorin-6-acetate', '6a-Acetoxy-22-hydroxy-A''-neogammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][CH2:15][C@:14]3([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@@:4]([CH3:24])([CH3:23])[C@:5]1([H])[C@@H:6](O[C:6001]([CH3:6002])=O)[CH2:7][C@:8]23[CH3:26])[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@@H:21]5[C:22]([CH3:29])([CH3:30])O', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC[C@@](C)(C)[C@]1([H])[C@@H](OC(C)=O)C[C@]23C)[C@@]4(C)CC[C@@H]5C(C)(C)O', '[H][C@@:54]45[CH2:22][CH2:34][C@:42]3([CH3:17])[C@:50]([H])([CH2:24][CH2:21][C@:49]2([H])[C@@:40]1([CH3:17])[CH2:40][CH2:18][CH2:44][C@@:33]([CH3:22])([CH3:36])[C@:59]1([H])[C@@H:72](O[C:170]([CH3:22])=O)[CH2:41][C@:43]23[CH3:18])[C@@:44]4([CH3:16])[CH2:41][CH2:27][C@@H:51]5[C:74]([CH3:29])([CH3:31])O', '39 43 H 18.06 -7.23 H 15.52 -7.23 H 13.03 -10.73 H 11.79 -12.92 C:6002 14.24 -16.21 C:29 20.92 -8.97 C:30 21.39 -6.59 C:24 9.67 -13.96 C:23 11.37 -13.88 C:28 16.79 -9.01 C:27 15.52 -11.25 C:25 11.79 -9.08 C:26 14.29 -9.08 O 15.45 -14.11 O 21.86 -7.91 C:2 9.29 -10.53 C:20 18.51 -6.07 C:3 9.29 -11.98 C:1 10.53 -9.80 C:16 18.06 -9.80 C:19 17.09 -6.23 C:12 14.29 -7.61 C:11 13.03 -8.35 C:15 16.79 -10.53 C:7 14.29 -11.98 O 13.03 -14.11 C:6001 14.24 -14.81 C:6 13.03 -12.71 C:21 19.09 -7.37 C:22 20.48 -7.64 C:4 10.53 -12.71 C:17 18.06 -8.35 C:13 15.52 -8.35 C:9 13.03 -9.80 C:18 16.79 -7.61 C:14 15.52 -9.80 C:10 11.79 -10.53 C:8 14.29 -10.53 C:5 11.79 -11.98 32 1 -1 33 2 -1 34 3 -2 39 4 -2 5 27 1 6 30 1 7 30 1 31 8 -1 31 9 -2 35 10 -2 36 11 -2 37 12 -1 38 13 -1 14 27 2 15 30 1 16 18 1 16 19 1 17 21 1 17 29 1 18 31 1 19 37 1 20 24 1 20 32 1 21 35 1 22 23 1 22 33 1 23 34 1 24 36 1 25 28 1 25 38 1 26 27 1 28 26 -2 28 39 1 29 30 -2 29 32 1 31 39 1 32 35 1 33 35 1 33 36 1 34 37 1 34 38 1 36 38 1 37 39 1', '39 43 H 18.06 -7.23 H 15.52 -7.23 H 13.03 -10.73 H 11.79 -12.92 C 14.24 -16.21 C 20.92 -8.97 C 21.39 -6.59 C 9.67 -13.96 C 11.37 -13.88 C 16.79 -9.01 C 15.52 -11.25 C 11.79 -9.08 C 14.29 -9.08 O 15.45 -14.11 O 21.86 -7.91 C 9.29 -10.53 C 18.51 -6.07 C 9.29 -11.98 C 10.53 -9.80 C 18.06 -9.80 C 17.09 -6.23 C 14.29 -7.61 C 13.03 -8.35 C 16.79 -10.53 C 14.29 -11.98 O 13.03 -14.11 C 14.24 -14.81 C 13.03 -12.71 C 19.09 -7.37 C 20.48 -7.64 C 10.53 -12.71 C 18.06 -8.35 C 15.52 -8.35 C 13.03 -9.80 C 16.79 -7.61 C 15.52 -9.80 C 11.79 -10.53 C 14.29 -10.53 C 11.79 -11.98 32 1 -1 33 2 -1 34 3 -2 39 4 -2 5 27 1 6 30 1 7 30 1 31 8 -1 31 9 -2 35 10 -2 36 11 -2 37 12 -1 38 13 -1 14 27 2 15 30 1 16 18 1 16 19 1 17 21 1 17 29 1 18 31 1 19 37 1 20 24 1 20 32 1 21 35 1 22 23 1 22 33 1 23 34 1 24 36 1 25 28 1 25 38 1 26 27 1 28 26 -2 28 39 1 29 30 -2 29 32 1 31 39 1 32 35 1 33 35 1 33 36 1 34 37 1 34 38 1 36 38 1 37 39 1', '39 43 H 18.06 -7.23 H 15.52 -7.23 H 13.03 -10.73 H 11.79 -12.92 C:22 14.24 -16.21 C:29 20.92 -8.97 C:31 21.39 -6.59 C:22 9.67 -13.96 C:36 11.37 -13.88 C:16 16.79 -9.01 C:17 15.52 -11.25 C:17 11.79 -9.08 C:18 14.29 -9.08 O 15.45 -14.11 O 21.86 -7.91 C:18 9.29 -10.53 C:27 18.51 -6.07 C:44 9.29 -11.98 C:40 10.53 -9.80 C:22 18.06 -9.80 C:41 17.09 -6.23 C:24 14.29 -7.61 C:21 13.03 -8.35 C:34 16.79 -10.53 C:41 14.29 -11.98 O 13.03 -14.11 C:170 14.24 -14.81 C:72 13.03 -12.71 C:51 19.09 -7.37 C:74 20.48 -7.64 C:33 10.53 -12.71 C:54 18.06 -8.35 C:50 15.52 -8.35 C:49 13.03 -9.80 C:44 16.79 -7.61 C:42 15.52 -9.80 C:40 11.79 -10.53 C:43 14.29 -10.53 C:59 11.79 -11.98 32 1 -1 33 2 -1 34 3 -2 39 4 -2 5 27 1 6 30 1 7 30 1 31 8 -1 31 9 -2 35 10 -2 36 11 -2 37 12 -1 38 13 -1 14 27 2 15 30 1 16 18 1 16 19 1 17 21 1 17 29 1 18 31 1 19 37 1 20 24 1 20 32 1 21 35 1 22 23 1 22 33 1 23 34 1 24 36 1 25 28 1 25 38 1 26 27 1 28 26 -2 28 39 1 29 30 -2 29 32 1 31 39 1 32 35 1 33 35 1 33 36 1 34 37 1 34 38 1 36 38 1 37 39 1', 'C32H54O3', 486.372, '', 'Enc-1295', 2444, '', '', '3', 1, NULL, NULL),
(3411, 'Aipolic acid', '6a-Acetoxy-22-hydroxy-A''-neogammaceran-25-oic acid', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][CH2:15][C@:14]1([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@@:9]2([H])[C@@:8]1([CH3:26])[CH2:7][C@H:6](O[C:6001]([CH3:6002])=O)[C@@:5]3([H])[C@:4]([CH3:24])([CH3:23])[CH2:3][CH2:2][CH2:1][C@:10]23[C:25](=O)O)[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@@H:21]5[C:22]([CH3:29])([CH3:30])O', '[H][C@@]45CC[C@]1(C)[C@]([H])(CC[C@@]2([H])[C@@]1(C)C[C@H](OC(C)=O)[C@@]3([H])[C@](C)(C)CCC[C@]23C(=O)O)[C@@]4(C)CC[C@@H]5C(C)(C)O', '[H][C@@:54]45[CH2:22][CH2:35][C@:42]1([CH3:17])[C@:50]([H])([CH2:24][CH2:22][C@@:49]2([H])[C@@:42]1([CH3:16])[CH2:40][C@H:72](O[C:170]([CH3:51])=O)[C@@:58]3([H])[C@:34]([CH3:24])([CH3:36])[CH2:43][CH2:19][CH2:38][C@:51]23[C:176](=O)O)[C@@:44]4([CH3:16])[CH2:41][CH2:27][C@@H:51]5[C:74]([CH3:29])([CH3:31])O', '41 45 H 18.06 -7.23 H 15.52 -7.23 H 13.03 -10.73 H 11.79 -12.92 C:6002 14.24 -16.21 C:29 20.92 -8.97 C:30 21.39 -6.59 C:24 9.67 -13.96 C:23 11.37 -13.88 C:28 16.79 -9.01 C:27 15.52 -11.25 C:26 14.29 -9.08 O 15.47 -14.12 O 10.46 -8.63 O 12.49 -7.88 O 21.86 -7.91 C:2 9.29 -10.53 C:20 18.51 -6.07 C:3 9.29 -11.98 C:1 10.53 -9.80 C:19 17.09 -6.23 C:16 18.06 -9.80 C:12 14.29 -7.61 C:11 13.03 -8.35 C:15 16.79 -10.53 C:7 14.29 -11.98 O 13.03 -14.11 C:6001 14.25 -14.81 C:25 11.79 -9.08 C:6 13.03 -12.71 C:21 19.09 -7.37 C:22 20.48 -7.64 C:4 10.53 -12.71 C:17 18.06 -8.35 C:13 15.52 -8.35 C:9 13.03 -9.80 C:18 16.79 -7.61 C:14 15.52 -9.80 C:8 14.29 -10.53 C:5 11.79 -11.98 C:10 11.79 -10.53 34 1 -1 35 2 -1 36 3 -2 40 4 -2 5 28 1 6 32 1 7 32 1 33 8 -1 33 9 -2 37 10 -2 38 11 -2 39 12 -1 13 28 2 14 29 2 15 29 1 16 32 1 17 19 1 17 20 1 18 21 1 18 31 1 19 33 1 20 41 1 21 37 1 22 25 1 22 34 1 23 24 1 23 35 1 24 36 1 25 38 1 26 30 1 26 39 1 27 28 1 30 27 -2 41 29 -1 30 40 1 31 32 -2 31 34 1 33 40 1 34 37 1 35 37 1 35 38 1 36 39 1 36 41 1 38 39 1 40 41 1', '41 45 H 18.06 -7.23 H 15.52 -7.23 H 13.03 -10.73 H 11.79 -12.92 C 14.24 -16.21 C 20.92 -8.97 C 21.39 -6.59 C 9.67 -13.96 C 11.37 -13.88 C 16.79 -9.01 C 15.52 -11.25 C 14.29 -9.08 O 15.47 -14.12 O 10.46 -8.63 O 12.49 -7.88 O 21.86 -7.91 C 9.29 -10.53 C 18.51 -6.07 C 9.29 -11.98 C 10.53 -9.80 C 17.09 -6.23 C 18.06 -9.80 C 14.29 -7.61 C 13.03 -8.35 C 16.79 -10.53 C 14.29 -11.98 O 13.03 -14.11 C 14.25 -14.81 C 11.79 -9.08 C 13.03 -12.71 C 19.09 -7.37 C 20.48 -7.64 C 10.53 -12.71 C 18.06 -8.35 C 15.52 -8.35 C 13.03 -9.80 C 16.79 -7.61 C 15.52 -9.80 C 14.29 -10.53 C 11.79 -11.98 C 11.79 -10.53 34 1 -1 35 2 -1 36 3 -2 40 4 -2 5 28 1 6 32 1 7 32 1 33 8 -1 33 9 -2 37 10 -2 38 11 -2 39 12 -1 13 28 2 14 29 2 15 29 1 16 32 1 17 19 1 17 20 1 18 21 1 18 31 1 19 33 1 20 41 1 21 37 1 22 25 1 22 34 1 23 24 1 23 35 1 24 36 1 25 38 1 26 30 1 26 39 1 27 28 1 30 27 -2 41 29 -1 30 40 1 31 32 -2 31 34 1 33 40 1 34 37 1 35 37 1 35 38 1 36 39 1 36 41 1 38 39 1 40 41 1', '41 45 H 18.06 -7.23 H 15.52 -7.23 H 13.03 -10.73 H 11.79 -12.92 C:51 14.24 -16.21 C:29 20.92 -8.97 C:31 21.39 -6.59 C:24 9.67 -13.96 C:36 11.37 -13.88 C:16 16.79 -9.01 C:17 15.52 -11.25 C:16 14.29 -9.08 O 15.47 -14.12 O 10.46 -8.63 O 12.49 -7.88 O 21.86 -7.91 C:19 9.29 -10.53 C:27 18.51 -6.07 C:43 9.29 -11.98 C:38 10.53 -9.80 C:41 17.09 -6.23 C:22 18.06 -9.80 C:24 14.29 -7.61 C:22 13.03 -8.35 C:35 16.79 -10.53 C:40 14.29 -11.98 O 13.03 -14.11 C:170 14.25 -14.81 C:176 11.79 -9.08 C:72 13.03 -12.71 C:51 19.09 -7.37 C:74 20.48 -7.64 C:34 10.53 -12.71 C:54 18.06 -8.35 C:50 15.52 -8.35 C:49 13.03 -9.80 C:44 16.79 -7.61 C:42 15.52 -9.80 C:42 14.29 -10.53 C:58 11.79 -11.98 C:51 11.79 -10.53 34 1 -1 35 2 -1 36 3 -2 40 4 -2 5 28 1 6 32 1 7 32 1 33 8 -1 33 9 -2 37 10 -2 38 11 -2 39 12 -1 13 28 2 14 29 2 15 29 1 16 32 1 17 19 1 17 20 1 18 21 1 18 31 1 19 33 1 20 41 1 21 37 1 22 25 1 22 34 1 23 24 1 23 35 1 24 36 1 25 38 1 26 30 1 26 39 1 27 28 1 30 27 -2 41 29 -1 30 40 1 31 32 -2 31 34 1 33 40 1 34 37 1 35 37 1 35 38 1 36 39 1 36 41 1 38 39 1 40 41 1', 'C32H52O5', 516.371, '', 'Enc-1305b', 2444, '', '', '3', 1, NULL, NULL),
(3412, 'Bacteriohopanetetrol(32R,33R,34S,35-tetrahydroxy-bacteriohopane', '', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][CH2:15][C@:14]3([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@:4]([CH3:23])([CH3:24])[C@:5]1([H])[CH2:6][CH2:7][C@:8]23[CH3:26])[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@@H:21]5[CH:22]([CH3:29])[CH2:30][CH2:30001][C@@H:30002](O[C:30201]([CH3:30202])=O)[C@@H:30003](O[C:30301]([CH3:30302])=O)[C@H:30004]([CH2:30005]O[C:30501]([CH3:30502])=O)O[C:30401]([CH3:30402])=O', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC[C@](C)(C)[C@]1([H])CC[C@]23C)[C@@]4(C)CC[C@@H]5C(C)CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O', '[H][C@@:54]45[CH2:23][CH2:34][C@:42]3([CH3:17])[C@:49]([H])([CH2:24][CH2:21][C@:50]2([H])[C@@:37]1([CH3:16])[CH2:40][CH2:19][CH2:42][C@:33]([CH3:33])([CH3:22])[C@:56]1([H])[CH2:19][CH2:33][C@:42]23[CH3:16])[C@@:44]4([CH3:16])[CH2:42][CH2:27][C@@H:46]5[CH:36]([CH3:20])[CH2:31][CH2:26][C@@H:69](O[C:171]([CH3:21])=O)[C@@H:72](O[C:170]([CH3:21])=O)[C@H:72]([CH2:62]O[C:170]([CH3:21])=O)O[C:170]([CH3:21])=O', '55 59 H 13.97 -9.46 H 7.70 -15.15 H 11.43 -9.46 H 8.95 -12.97 C:30502 24.72 -13.74 C:30202 18.59 -6.08 C:30402 23.45 -6.05 C:30302 19.85 -13.78 C:29 16.21 -11.71 C:23 7.28 -16.12 C:24 5.58 -16.20 C:28 12.69 -11.25 C:25 7.70 -11.32 C:27 11.43 -13.49 C:26 10.21 -11.32 O 25.91 -11.65 O 17.39 -8.19 O 24.68 -8.14 O 18.64 -11.70 C:2 5.20 -12.77 C:30 17.42 -9.59 C:30001 18.63 -10.29 C:20 14.42 -8.30 C:3 5.20 -14.21 C:1 6.44 -12.04 C:16 13.97 -12.04 C:19 12.99 -8.46 C:12 10.21 -9.85 C:11 8.95 -10.59 C:6 8.95 -14.94 C:15 12.69 -12.77 C:7 10.21 -14.21 C:30005 23.48 -10.26 O 23.49 -11.66 O 19.81 -8.17 O 22.26 -8.16 O 21.06 -11.68 C:30501 24.71 -12.35 C:30201 18.59 -7.48 C:30401 23.46 -7.45 C:30301 19.85 -12.39 C:22 16.21 -10.31 C:30002 19.83 -9.57 C:30004 22.26 -9.56 C:21 15.00 -9.60 C:30003 21.05 -10.28 C:4 6.44 -14.94 C:17 13.97 -10.59 C:5 7.70 -14.21 C:13 11.43 -10.59 C:9 8.95 -12.04 C:18 12.69 -9.85 C:10 7.70 -12.77 C:14 11.43 -12.04 C:8 10.21 -12.77 48 1 -1 49 2 -2 50 3 -1 51 4 -2 5 38 1 6 39 1 7 40 1 8 41 1 9 42 1 47 10 -2 47 11 -1 52 12 -2 53 13 -1 54 14 -2 55 15 -1 16 38 2 17 39 2 18 40 2 19 41 2 20 24 1 20 25 1 21 22 1 21 42 1 22 43 1 23 27 1 23 45 1 24 47 1 25 53 1 26 31 1 26 48 1 27 52 1 28 29 1 28 50 1 29 51 1 30 32 1 30 49 1 31 54 1 32 55 1 33 34 1 33 44 1 34 38 1 35 39 1 43 35 -1 36 40 1 44 36 -1 37 41 1 46 37 -2 45 42 -2 43 46 1 44 46 1 45 48 1 47 49 1 48 52 1 49 53 1 50 52 1 50 54 1 51 53 1 51 55 1 54 55 1', '55 59 H 13.97 -9.46 H 7.70 -15.15 H 11.43 -9.46 H 8.95 -12.97 C 24.72 -13.74 C 18.59 -6.08 C 23.45 -6.05 C 19.85 -13.78 C 16.21 -11.71 C 7.28 -16.12 C 5.58 -16.20 C 12.69 -11.25 C 7.70 -11.32 C 11.43 -13.49 C 10.21 -11.32 O 25.91 -11.65 O 17.39 -8.19 O 24.68 -8.14 O 18.64 -11.70 C 5.20 -12.77 C 17.42 -9.59 C 18.63 -10.29 C 14.42 -8.30 C 5.20 -14.21 C 6.44 -12.04 C 13.97 -12.04 C 12.99 -8.46 C 10.21 -9.85 C 8.95 -10.59 C 8.95 -14.94 C 12.69 -12.77 C 10.21 -14.21 C 23.48 -10.26 O 23.49 -11.66 O 19.81 -8.17 O 22.26 -8.16 O 21.06 -11.68 C 24.71 -12.35 C 18.59 -7.48 C 23.46 -7.45 C 19.85 -12.39 C 16.21 -10.31 C 19.83 -9.57 C 22.26 -9.56 C 15.00 -9.60 C 21.05 -10.28 C 6.44 -14.94 C 13.97 -10.59 C 7.70 -14.21 C 11.43 -10.59 C 8.95 -12.04 C 12.69 -9.85 C 7.70 -12.77 C 11.43 -12.04 C 10.21 -12.77 48 1 -1 49 2 -2 50 3 -1 51 4 -2 5 38 1 6 39 1 7 40 1 8 41 1 9 42 1 47 10 -2 47 11 -1 52 12 -2 53 13 -1 54 14 -2 55 15 -1 16 38 2 17 39 2 18 40 2 19 41 2 20 24 1 20 25 1 21 22 1 21 42 1 22 43 1 23 27 1 23 45 1 24 47 1 25 53 1 26 31 1 26 48 1 27 52 1 28 29 1 28 50 1 29 51 1 30 32 1 30 49 1 31 54 1 32 55 1 33 34 1 33 44 1 34 38 1 35 39 1 43 35 -1 36 40 1 44 36 -1 37 41 1 46 37 -2 45 42 -2 43 46 1 44 46 1 45 48 1 47 49 1 48 52 1 49 53 1 50 52 1 50 54 1 51 53 1 51 55 1 54 55 1', '55 59 H 13.97 -9.46 H 7.70 -15.15 H 11.43 -9.46 H 8.95 -12.97 C:21 24.72 -13.74 C:21 18.59 -6.08 C:21 23.45 -6.05 C:21 19.85 -13.78 C:20 16.21 -11.71 C:33 7.28 -16.12 C:22 5.58 -16.20 C:16 12.69 -11.25 C:16 7.70 -11.32 C:17 11.43 -13.49 C:16 10.21 -11.32 O 25.91 -11.65 O 17.39 -8.19 O 24.68 -8.14 O 18.64 -11.70 C:19 5.20 -12.77 C:31 17.42 -9.59 C:26 18.63 -10.29 C:27 14.42 -8.30 C:42 5.20 -14.21 C:40 6.44 -12.04 C:23 13.97 -12.04 C:42 12.99 -8.46 C:24 10.21 -9.85 C:21 8.95 -10.59 C:19 8.95 -14.94 C:34 12.69 -12.77 C:33 10.21 -14.21 C:62 23.48 -10.26 O 23.49 -11.66 O 19.81 -8.17 O 22.26 -8.16 O 21.06 -11.68 C:170 24.71 -12.35 C:171 18.59 -7.48 C:170 23.46 -7.45 C:170 19.85 -12.39 C:36 16.21 -10.31 C:69 19.83 -9.57 C:72 22.26 -9.56 C:46 15.00 -9.60 C:72 21.05 -10.28 C:33 6.44 -14.94 C:54 13.97 -10.59 C:56 7.70 -14.21 C:49 11.43 -10.59 C:50 8.95 -12.04 C:44 12.69 -9.85 C:37 7.70 -12.77 C:42 11.43 -12.04 C:42 10.21 -12.77 48 1 -1 49 2 -2 50 3 -1 51 4 -2 5 38 1 6 39 1 7 40 1 8 41 1 9 42 1 47 10 -2 47 11 -1 52 12 -2 53 13 -1 54 14 -2 55 15 -1 16 38 2 17 39 2 18 40 2 19 41 2 20 24 1 20 25 1 21 22 1 21 42 1 22 43 1 23 27 1 23 45 1 24 47 1 25 53 1 26 31 1 26 48 1 27 52 1 28 29 1 28 50 1 29 51 1 30 32 1 30 49 1 31 54 1 32 55 1 33 34 1 33 44 1 34 38 1 35 39 1 43 35 -1 36 40 1 44 36 -1 37 41 1 46 37 -2 45 42 -2 43 46 1 44 46 1 45 48 1 47 49 1 48 52 1 49 53 1 50 52 1 50 54 1 51 53 1 51 55 1 54 55 1', 'C43H70O8', 714.487, 'C', 'Enc-1314', 1628, '', '', '3', 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
(3413, '35-amino-32,33,34-trihydroxy-N-ornithinylbacteriohopane', '', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][CH2:15][C@:14]3([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@@:4]([CH3:24])([CH3:23])[C@:5]1([H])[CH2:6][CH2:7][C@:8]23[CH3:26])[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@@H:21]5[CH:22]([CH3:29])[CH2:30][CH2:30001][CH:30002](O[C:30201]([CH3:30202])=O)[CH:30003](O[C:30301]([CH3:30302])=O)[CH:30004]([CH2:30005]N[C:30501](=O)[CH:30502]([CH2:30503][CH2:30504][CH2:30505]N[C:201]([CH3:202])=O)N[C:101]([CH3:102])=O)O[C:30401]([CH3:30402])=O', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC[C@@](C)(C)[C@]1([H])CC[C@]23C)[C@@]4(C)CC[C@@H]5C(C)CCC(OC(C)=O)C(OC(C)=O)C(CNC(=O)C(CCCNC(C)=O)NC(C)=O)OC(C)=O', '[H][C@@:55]45[CH2:23][CH2:34][C@:42]3([CH3:17])[C@:49]([H])([CH2:24][CH2:21][C@:51]2([H])[C@@:37]1([CH3:16])[CH2:40][CH2:19][CH2:42][C@@:33]([CH3:22])([CH3:33])[C@:56]1([H])[CH2:19][CH2:33][C@:42]23[CH3:17])[C@@:44]4([CH3:16])[CH2:42][CH2:28][C@@H:46]5[CH:36]([CH3:20])[CH2:31][CH2:30][CH:70](O[C:172]([CH3:21])=O)[CH:72](O[C:172]([CH3:21])=O)[CH:72]([CH2:39]N[C:171](=O)[CH:52]([CH2:26][CH2:26][CH2:39]N[C:170]([CH3:23])=O)N[C:171]([CH3:23])=O)O[C:171]([CH3:21])=O', '66 70 H 9.72 -9.47 H 3.45 -15.16 H 7.17 -9.47 H 4.69 -12.97 C:202 30.14 -9.48 C:102 24.02 -6.02 C:30202 14.32 -6.09 C:30402 19.20 -6.06 C:30302 15.61 -13.79 C:29 11.97 -11.71 C:24 1.33 -16.21 C:23 3.03 -16.13 C:28 8.44 -11.25 C:25 3.45 -11.32 C:27 7.17 -13.49 C:26 5.95 -11.32 O 28.94 -11.59 O 25.26 -8.11 O 13.14 -8.20 O 20.43 -8.15 O 14.39 -11.70 O 21.68 -11.64 C:30504 25.29 -9.52 C:2 0.95 -12.77 C:30505 26.51 -10.21 C:30503 24.08 -10.22 C:30 13.17 -9.60 C:30001 14.38 -10.29 C:20 10.17 -8.31 C:3 0.95 -14.22 C:1 2.19 -12.04 C:19 8.74 -8.47 C:16 9.72 -12.04 C:6 4.69 -14.95 C:12 5.95 -9.85 C:11 4.69 -10.59 C:15 8.44 -12.77 C:7 5.95 -14.22 C:30005 19.23 -10.26 N 27.71 -9.50 N 20.44 -9.55 N 22.84 -8.13 O 15.56 -8.18 O 18.01 -8.17 O 16.81 -11.68 C:201 28.93 -10.19 C:101 24.04 -7.42 C:30201 14.34 -7.49 C:30401 19.21 -7.46 C:30301 15.60 -12.39 C:30501 21.66 -10.24 C:22 11.96 -10.31 C:30502 22.86 -9.53 C:30002 15.58 -9.58 C:30004 18.01 -9.57 C:21 10.75 -9.61 C:30003 16.80 -10.28 C:4 2.19 -14.95 C:17 9.72 -10.59 C:5 3.45 -14.22 C:13 7.17 -10.59 C:9 4.69 -12.04 C:18 8.44 -9.85 C:10 3.45 -12.77 C:14 7.17 -12.04 C:8 5.95 -12.77 59 1 -1 60 2 -2 61 3 -1 62 4 -2 5 46 1 6 47 1 7 48 1 8 49 1 9 50 1 10 52 1 58 11 -1 58 12 -2 63 13 -2 64 14 -1 65 15 -2 66 16 -1 17 46 2 18 47 2 19 48 2 20 49 2 21 50 2 22 51 2 23 25 1 23 26 1 24 30 1 24 31 1 25 40 1 26 53 1 27 28 1 27 52 1 28 54 1 29 32 1 29 56 1 30 58 1 31 64 1 32 63 1 33 37 1 33 59 1 34 38 1 34 60 1 35 36 1 35 61 1 36 62 1 37 65 1 38 66 1 39 41 1 39 55 1 40 46 1 41 51 1 42 47 1 42 53 1 43 48 1 43 54 1 44 49 1 44 55 1 45 50 1 45 57 1 51 53 1 56 52 -2 54 57 1 55 57 1 56 59 1 58 60 1 59 63 1 60 64 1 61 63 1 61 65 1 62 64 1 62 66 1 65 66 1', '66 70 H 9.72 -9.47 H 3.45 -15.16 H 7.17 -9.47 H 4.69 -12.97 C 30.14 -9.48 C 24.02 -6.02 C 14.32 -6.09 C 19.20 -6.06 C 15.61 -13.79 C 11.97 -11.71 C 1.33 -16.21 C 3.03 -16.13 C 8.44 -11.25 C 3.45 -11.32 C 7.17 -13.49 C 5.95 -11.32 O 28.94 -11.59 O 25.26 -8.11 O 13.14 -8.20 O 20.43 -8.15 O 14.39 -11.70 O 21.68 -11.64 C 25.29 -9.52 C 0.95 -12.77 C 26.51 -10.21 C 24.08 -10.22 C 13.17 -9.60 C 14.38 -10.29 C 10.17 -8.31 C 0.95 -14.22 C 2.19 -12.04 C 8.74 -8.47 C 9.72 -12.04 C 4.69 -14.95 C 5.95 -9.85 C 4.69 -10.59 C 8.44 -12.77 C 5.95 -14.22 C 19.23 -10.26 N 27.71 -9.50 N 20.44 -9.55 N 22.84 -8.13 O 15.56 -8.18 O 18.01 -8.17 O 16.81 -11.68 C 28.93 -10.19 C 24.04 -7.42 C 14.34 -7.49 C 19.21 -7.46 C 15.60 -12.39 C 21.66 -10.24 C 11.96 -10.31 C 22.86 -9.53 C 15.58 -9.58 C 18.01 -9.57 C 10.75 -9.61 C 16.80 -10.28 C 2.19 -14.95 C 9.72 -10.59 C 3.45 -14.22 C 7.17 -10.59 C 4.69 -12.04 C 8.44 -9.85 C 3.45 -12.77 C 7.17 -12.04 C 5.95 -12.77 59 1 -1 60 2 -2 61 3 -1 62 4 -2 5 46 1 6 47 1 7 48 1 8 49 1 9 50 1 10 52 1 58 11 -1 58 12 -2 63 13 -2 64 14 -1 65 15 -2 66 16 -1 17 46 2 18 47 2 19 48 2 20 49 2 21 50 2 22 51 2 23 25 1 23 26 1 24 30 1 24 31 1 25 40 1 26 53 1 27 28 1 27 52 1 28 54 1 29 32 1 29 56 1 30 58 1 31 64 1 32 63 1 33 37 1 33 59 1 34 38 1 34 60 1 35 36 1 35 61 1 36 62 1 37 65 1 38 66 1 39 41 1 39 55 1 40 46 1 41 51 1 42 47 1 42 53 1 43 48 1 43 54 1 44 49 1 44 55 1 45 50 1 45 57 1 51 53 1 56 52 -2 54 57 1 55 57 1 56 59 1 58 60 1 59 63 1 60 64 1 61 63 1 61 65 1 62 64 1 62 66 1 65 66 1', '66 70 H 9.72 -9.47 H 3.45 -15.16 H 7.17 -9.47 H 4.69 -12.97 C:23 30.14 -9.48 C:23 24.02 -6.02 C:21 14.32 -6.09 C:21 19.20 -6.06 C:21 15.61 -13.79 C:20 11.97 -11.71 C:22 1.33 -16.21 C:33 3.03 -16.13 C:16 8.44 -11.25 C:16 3.45 -11.32 C:17 7.17 -13.49 C:17 5.95 -11.32 O 28.94 -11.59 O 25.26 -8.11 O 13.14 -8.20 O 20.43 -8.15 O 14.39 -11.70 O 21.68 -11.64 C:26 25.29 -9.52 C:19 0.95 -12.77 C:39 26.51 -10.21 C:26 24.08 -10.22 C:31 13.17 -9.60 C:30 14.38 -10.29 C:28 10.17 -8.31 C:42 0.95 -14.22 C:40 2.19 -12.04 C:42 8.74 -8.47 C:23 9.72 -12.04 C:19 4.69 -14.95 C:24 5.95 -9.85 C:21 4.69 -10.59 C:34 8.44 -12.77 C:33 5.95 -14.22 C:39 19.23 -10.26 N 27.71 -9.50 N 20.44 -9.55 N 22.84 -8.13 O 15.56 -8.18 O 18.01 -8.17 O 16.81 -11.68 C:170 28.93 -10.19 C:171 24.04 -7.42 C:172 14.34 -7.49 C:171 19.21 -7.46 C:172 15.60 -12.39 C:171 21.66 -10.24 C:36 11.96 -10.31 C:52 22.86 -9.53 C:70 15.58 -9.58 C:72 18.01 -9.57 C:46 10.75 -9.61 C:72 16.80 -10.28 C:33 2.19 -14.95 C:55 9.72 -10.59 C:56 3.45 -14.22 C:49 7.17 -10.59 C:51 4.69 -12.04 C:44 8.44 -9.85 C:37 3.45 -12.77 C:42 7.17 -12.04 C:42 5.95 -12.77 59 1 -1 60 2 -2 61 3 -1 62 4 -2 5 46 1 6 47 1 7 48 1 8 49 1 9 50 1 10 52 1 58 11 -1 58 12 -2 63 13 -2 64 14 -1 65 15 -2 66 16 -1 17 46 2 18 47 2 19 48 2 20 49 2 21 50 2 22 51 2 23 25 1 23 26 1 24 30 1 24 31 1 25 40 1 26 53 1 27 28 1 27 52 1 28 54 1 29 32 1 29 56 1 30 58 1 31 64 1 32 63 1 33 37 1 33 59 1 34 38 1 34 60 1 35 36 1 35 61 1 36 62 1 37 65 1 38 66 1 39 41 1 39 55 1 40 46 1 41 51 1 42 47 1 42 53 1 43 48 1 43 54 1 44 49 1 44 55 1 45 50 1 45 57 1 51 53 1 56 52 -2 54 57 1 55 57 1 56 59 1 58 60 1 59 63 1 60 64 1 61 63 1 61 65 1 62 64 1 62 66 1 65 66 1', 'C50H83N3O9', 869.582, 'C', 'Enc-1319', 1627, '', '', '3', 1, NULL, NULL),
(3414, '(22S)-35-Amino-30,31,32,33,34-Pentahydroxybacteriohopane', '', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][CH2:15][C@:14]3([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@:4]([CH3:23])([CH3:24])[C@:5]1([H])[CH2:6][CH2:7][C@:8]23[CH3:26])[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@@H:21]5[CH:22]([CH3:29])[CH:30](O[C:30101]([CH3:30102])=O)[CH:30001](O[C:30103]([CH3:30104])=O)[CH:30002](O[C:30201]([CH3:30202])=O)[CH:30003](O[C:30301]([CH3:30302])=O)[CH:30004]([CH2:30005]N[C:30501]([CH3:30502])=O)O[C:30401]([CH3:30402])=O', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC[C@](C)(C)[C@]1([H])CC[C@]23C)[C@@]4(C)CC[C@@H]5C(C)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(CNC(C)=O)OC(C)=O', '[H][C@@:54]45[CH2:23][CH2:34][C@:42]3([CH3:17])[C@:49]([H])([CH2:24][CH2:21][C@:51]2([H])[C@@:38]1([CH3:16])[CH2:40][CH2:19][CH2:42][C@:33]([CH3:33])([CH3:22])[C@:56]1([H])[CH2:19][CH2:33][C@:42]23[CH3:16])[C@@:45]4([CH3:16])[CH2:42][CH2:28][C@@H:43]5[CH:38]([CH3:14])[CH:70](O[C:170]([CH3:21])=O)[CH:70](O[C:170]([CH3:21])=O)[CH:71](O[C:170]([CH3:21])=O)[CH:71](O[C:170]([CH3:21])=O)[CH:72]([CH2:39]N[C:170]([CH3:23])=O)O[C:170]([CH3:21])=O', '63 67 H 13.97 -9.82 H 7.70 -15.51 H 11.42 -9.82 H 8.94 -13.32 C:30502 24.71 -14.11 C:30402 23.49 -6.42 C:30102 16.22 -6.45 C:30302 22.26 -14.15 C:30104 18.63 -14.84 C:30202 19.84 -5.74 C:29 16.23 -12.06 C:23 7.28 -16.48 C:24 5.58 -16.56 C:28 12.70 -11.60 C:25 7.70 -11.67 C:27 11.42 -13.84 C:26 10.20 -11.67 O 25.92 -12.01 O 24.70 -8.52 O 15.01 -8.55 O 19.82 -14.11 O 17.24 -13.43 O 18.44 -7.13 C:2 5.20 -13.12 C:20 14.42 -8.66 C:3 5.20 -14.57 C:1 6.44 -12.39 C:19 13.00 -8.82 C:16 13.97 -12.39 C:12 10.20 -10.20 C:11 8.94 -10.94 C:6 8.94 -15.30 C:15 12.70 -13.12 C:7 10.20 -14.57 C:30005 23.50 -10.61 N 23.50 -12.01 O 22.28 -8.52 O 17.43 -8.55 O 21.07 -12.03 O 18.65 -12.04 O 19.82 -8.53 C:30501 24.71 -12.71 C:30401 23.49 -7.82 C:30101 16.22 -7.85 C:30301 21.05 -13.43 C:30103 18.64 -13.44 C:30201 19.84 -7.13 C:22 16.22 -10.66 C:30004 22.28 -9.92 C:21 15.01 -9.96 C:30 17.43 -9.95 C:30003 21.06 -10.63 C:30001 18.64 -10.64 C:30002 19.84 -9.93 C:4 6.44 -15.30 C:17 13.97 -10.94 C:5 7.70 -14.57 C:13 11.42 -10.94 C:9 8.94 -12.39 C:18 12.70 -10.20 C:10 7.70 -13.12 C:14 11.42 -12.39 C:8 10.20 -13.12 56 1 -1 57 2 -2 58 3 -1 59 4 -2 5 42 1 6 43 1 7 44 1 8 45 1 9 46 1 10 47 1 11 48 1 55 12 -2 55 13 -1 60 14 -2 61 15 -1 62 16 -2 63 17 -1 18 42 2 19 43 2 20 44 2 21 45 2 22 46 2 23 47 2 24 26 1 24 27 1 25 28 1 25 50 1 26 55 1 27 61 1 28 60 1 29 33 1 29 56 1 30 31 1 30 58 1 31 59 1 32 34 1 32 57 1 33 62 1 34 63 1 35 36 1 35 49 1 36 42 1 37 43 1 37 49 1 38 44 1 38 51 1 39 45 1 39 52 1 40 46 1 40 53 1 41 47 1 41 54 1 50 48 -2 48 51 1 49 52 1 50 56 1 51 53 1 52 54 1 53 54 1 55 57 1 56 60 1 57 61 1 58 60 1 58 62 1 59 61 1 59 63 1 62 63 1', '63 67 H 13.97 -9.82 H 7.70 -15.51 H 11.42 -9.82 H 8.94 -13.32 C 24.71 -14.11 C 23.49 -6.42 C 16.22 -6.45 C 22.26 -14.15 C 18.63 -14.84 C 19.84 -5.74 C 16.23 -12.06 C 7.28 -16.48 C 5.58 -16.56 C 12.70 -11.60 C 7.70 -11.67 C 11.42 -13.84 C 10.20 -11.67 O 25.92 -12.01 O 24.70 -8.52 O 15.01 -8.55 O 19.82 -14.11 O 17.24 -13.43 O 18.44 -7.13 C 5.20 -13.12 C 14.42 -8.66 C 5.20 -14.57 C 6.44 -12.39 C 13.00 -8.82 C 13.97 -12.39 C 10.20 -10.20 C 8.94 -10.94 C 8.94 -15.30 C 12.70 -13.12 C 10.20 -14.57 C 23.50 -10.61 N 23.50 -12.01 O 22.28 -8.52 O 17.43 -8.55 O 21.07 -12.03 O 18.65 -12.04 O 19.82 -8.53 C 24.71 -12.71 C 23.49 -7.82 C 16.22 -7.85 C 21.05 -13.43 C 18.64 -13.44 C 19.84 -7.13 C 16.22 -10.66 C 22.28 -9.92 C 15.01 -9.96 C 17.43 -9.95 C 21.06 -10.63 C 18.64 -10.64 C 19.84 -9.93 C 6.44 -15.30 C 13.97 -10.94 C 7.70 -14.57 C 11.42 -10.94 C 8.94 -12.39 C 12.70 -10.20 C 7.70 -13.12 C 11.42 -12.39 C 10.20 -13.12 56 1 -1 57 2 -2 58 3 -1 59 4 -2 5 42 1 6 43 1 7 44 1 8 45 1 9 46 1 10 47 1 11 48 1 55 12 -2 55 13 -1 60 14 -2 61 15 -1 62 16 -2 63 17 -1 18 42 2 19 43 2 20 44 2 21 45 2 22 46 2 23 47 2 24 26 1 24 27 1 25 28 1 25 50 1 26 55 1 27 61 1 28 60 1 29 33 1 29 56 1 30 31 1 30 58 1 31 59 1 32 34 1 32 57 1 33 62 1 34 63 1 35 36 1 35 49 1 36 42 1 37 43 1 37 49 1 38 44 1 38 51 1 39 45 1 39 52 1 40 46 1 40 53 1 41 47 1 41 54 1 50 48 -2 48 51 1 49 52 1 50 56 1 51 53 1 52 54 1 53 54 1 55 57 1 56 60 1 57 61 1 58 60 1 58 62 1 59 61 1 59 63 1 62 63 1', '63 67 H 13.97 -9.82 H 7.70 -15.51 H 11.42 -9.82 H 8.94 -13.32 C:23 24.71 -14.11 C:21 23.49 -6.42 C:21 16.22 -6.45 C:21 22.26 -14.15 C:21 18.63 -14.84 C:21 19.84 -5.74 C:14 16.23 -12.06 C:33 7.28 -16.48 C:22 5.58 -16.56 C:16 12.70 -11.60 C:16 7.70 -11.67 C:17 11.42 -13.84 C:16 10.20 -11.67 O 25.92 -12.01 O 24.70 -8.52 O 15.01 -8.55 O 19.82 -14.11 O 17.24 -13.43 O 18.44 -7.13 C:19 5.20 -13.12 C:28 14.42 -8.66 C:42 5.20 -14.57 C:40 6.44 -12.39 C:42 13.00 -8.82 C:23 13.97 -12.39 C:24 10.20 -10.20 C:21 8.94 -10.94 C:19 8.94 -15.30 C:34 12.70 -13.12 C:33 10.20 -14.57 C:39 23.50 -10.61 N 23.50 -12.01 O 22.28 -8.52 O 17.43 -8.55 O 21.07 -12.03 O 18.65 -12.04 O 19.82 -8.53 C:170 24.71 -12.71 C:170 23.49 -7.82 C:170 16.22 -7.85 C:170 21.05 -13.43 C:170 18.64 -13.44 C:170 19.84 -7.13 C:38 16.22 -10.66 C:72 22.28 -9.92 C:43 15.01 -9.96 C:70 17.43 -9.95 C:71 21.06 -10.63 C:70 18.64 -10.64 C:71 19.84 -9.93 C:33 6.44 -15.30 C:54 13.97 -10.94 C:56 7.70 -14.57 C:49 11.42 -10.94 C:51 8.94 -12.39 C:45 12.70 -10.20 C:38 7.70 -13.12 C:42 11.42 -12.39 C:42 10.20 -13.12 56 1 -1 57 2 -2 58 3 -1 59 4 -2 5 42 1 6 43 1 7 44 1 8 45 1 9 46 1 10 47 1 11 48 1 55 12 -2 55 13 -1 60 14 -2 61 15 -1 62 16 -2 63 17 -1 18 42 2 19 43 2 20 44 2 21 45 2 22 46 2 23 47 2 24 26 1 24 27 1 25 28 1 25 50 1 26 55 1 27 61 1 28 60 1 29 33 1 29 56 1 30 31 1 30 58 1 31 59 1 32 34 1 32 57 1 33 62 1 34 63 1 35 36 1 35 49 1 36 42 1 37 43 1 37 49 1 38 44 1 38 51 1 39 45 1 39 52 1 40 46 1 40 53 1 41 47 1 41 54 1 50 48 -2 48 51 1 49 52 1 50 56 1 51 53 1 52 54 1 53 54 1 55 57 1 56 60 1 57 61 1 58 60 1 58 62 1 59 61 1 59 63 1 62 63 1', 'C47H75NO11', 829.535, 'C', 'Enc-1317', 1627, '', '', '3', 1, NULL, NULL),
(3415, '35-amino-32,33,34-trihydroxy-N-tryptophanylbacteriohopane', '', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][CH2:15][C@:14]3([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@@:4]([CH3:24])([CH3:23])[C@:5]1([H])[CH2:6][CH2:7][C@:8]23[CH3:26])[C@@:18]4([CH3:28])[CH2:19][CH2:20][C@@H:21]5[CH:22]([CH3:29])[CH2:30][CH2:30001][CH:30002](O[C:30201]([CH3:30202])=O)[CH:30003](O[C:30301]([CH3:30302])=O)[CH:30004]([CH2:30005]N[C:30501](=O)[CH:30502]([CH2:30503][c:202]6[cH:201][nH][c:208]7[cH:207][cH:206][cH:205][cH:204][c:203]67)N[C:101]([CH3:102])=O)O[C:30401]([CH3:30402])=O', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC[C@@](C)(C)[C@]1([H])CC[C@]23C)[C@@]4(C)CC[C@@H]5C(C)CCC(OC(C)=O)C(OC(C)=O)C(CNC(=O)C(Cc6cnc7ccccc67)NC(C)=O)OC(C)=O', '[H][C@@:55]45[CH2:23][CH2:34][C@:42]3([CH3:17])[C@:49]([H])([CH2:24][CH2:21][C@:51]2([H])[C@@:38]1([CH3:16])[CH2:40][CH2:19][CH2:42][C@@:33]([CH3:22])([CH3:33])[C@:56]1([H])[CH2:19][CH2:33][C@:42]23[CH3:17])[C@@:44]4([CH3:16])[CH2:42][CH2:28][C@@H:46]5[CH:36]([CH3:20])[CH2:31][CH2:28][CH:70](O[C:170]([CH3:21])=O)[CH:71](O[C:170]([CH3:21])=O)[CH:72]([CH2:39]N[C:172](=O)[CH:123]([CH2:128][c:9999]6[cH:9999][nH][c:9999]7[cH:9999][cH:9999][cH:9999][cH:9999][c:9999]67)N[C:170]([CH3:23])=O)O[C:171]([CH3:22])=O', '69 75 H 10.10 -9.47 H 3.81 -15.18 H 7.54 -9.47 H 5.05 -12.98 C:102 24.50 -6.00 C:30202 14.73 -6.07 C:30402 19.63 -6.04 C:30302 16.03 -13.81 C:29 12.36 -11.71 C:24 1.68 -16.24 C:23 3.38 -16.16 C:28 8.82 -11.25 C:25 3.81 -11.32 C:27 7.54 -13.51 C:26 6.32 -11.32 O 25.73 -8.09 O 13.55 -8.18 O 20.88 -8.13 O 14.80 -11.70 O 22.11 -11.64 C:206 29.80 -10.66 C:205 28.86 -11.71 C:207 29.36 -9.34 C:204 27.49 -11.42 C:201 26.24 -8.45 C:2 1.30 -12.78 C:30 13.58 -9.60 C:30001 14.79 -10.28 C:20 10.55 -8.30 C:3 1.30 -14.24 C:1 2.54 -12.05 C:16 10.10 -12.05 C:19 9.12 -8.46 C:12 6.32 -9.85 C:11 5.05 -10.58 C:6 5.05 -14.97 C:15 8.82 -12.78 C:7 6.32 -14.24 C:30005 19.66 -10.26 C:30503 24.54 -10.22 N 20.89 -9.55 N 23.30 -8.11 N 27.29 -7.82 O 16.00 -8.16 O 18.44 -8.15 O 17.23 -11.68 C:101 24.50 -7.40 C:30201 14.75 -7.47 C:30401 19.64 -7.44 C:30301 16.02 -12.40 C:30501 22.11 -10.24 C:202 25.76 -9.52 C:208 27.99 -9.04 C:203 27.04 -10.09 C:22 12.36 -10.30 C:30502 23.32 -9.53 C:30002 16.00 -9.58 C:30004 18.44 -9.57 C:21 11.14 -9.61 C:30003 17.22 -10.28 C:4 2.54 -14.97 C:17 10.10 -10.58 C:5 3.81 -14.24 C:13 7.54 -10.58 C:9 5.05 -12.05 C:18 8.82 -9.85 C:10 3.81 -12.78 C:14 7.54 -12.05 C:8 6.32 -12.78 62 1 -1 63 2 -2 64 3 -1 65 4 -2 5 47 1 6 48 1 7 49 1 8 50 1 9 55 1 61 10 -1 61 11 -2 66 12 -2 67 13 -1 68 14 -2 69 15 -1 16 47 2 17 48 2 18 49 2 19 50 2 20 51 2 21 22 2 21 23 1 22 24 1 23 53 2 24 54 2 25 43 1 25 52 2 26 30 1 26 31 1 27 28 1 27 55 1 28 57 1 29 33 1 29 59 1 30 61 1 31 67 1 32 37 1 32 62 1 33 66 1 34 35 1 34 64 1 35 65 1 36 38 1 36 63 1 37 68 1 38 69 1 39 41 1 39 58 1 40 52 1 40 56 1 41 51 1 42 47 1 42 56 1 43 53 1 44 48 1 44 57 1 45 49 1 45 58 1 46 50 1 46 60 1 51 56 1 52 54 1 53 54 1 59 55 -2 57 60 1 58 60 1 59 62 1 61 63 1 62 66 1 63 67 1 64 66 1 64 68 1 65 67 1 65 69 1 68 69 1', '69 75 H 10.10 -9.47 H 3.81 -15.18 H 7.54 -9.47 H 5.05 -12.98 C 24.50 -6.00 C 14.73 -6.07 C 19.63 -6.04 C 16.03 -13.81 C 12.36 -11.71 C 1.68 -16.24 C 3.38 -16.16 C 8.82 -11.25 C 3.81 -11.32 C 7.54 -13.51 C 6.32 -11.32 O 25.73 -8.09 O 13.55 -8.18 O 20.88 -8.13 O 14.80 -11.70 O 22.11 -11.64 C 29.80 -10.66 C 28.86 -11.71 C 29.36 -9.34 C 27.49 -11.42 C 26.24 -8.45 C 1.30 -12.78 C 13.58 -9.60 C 14.79 -10.28 C 10.55 -8.30 C 1.30 -14.24 C 2.54 -12.05 C 10.10 -12.05 C 9.12 -8.46 C 6.32 -9.85 C 5.05 -10.58 C 5.05 -14.97 C 8.82 -12.78 C 6.32 -14.24 C 19.66 -10.26 C 24.54 -10.22 N 20.89 -9.55 N 23.30 -8.11 N 27.29 -7.82 O 16.00 -8.16 O 18.44 -8.15 O 17.23 -11.68 C 24.50 -7.40 C 14.75 -7.47 C 19.64 -7.44 C 16.02 -12.40 C 22.11 -10.24 C 25.76 -9.52 C 27.99 -9.04 C 27.04 -10.09 C 12.36 -10.30 C 23.32 -9.53 C 16.00 -9.58 C 18.44 -9.57 C 11.14 -9.61 C 17.22 -10.28 C 2.54 -14.97 C 10.10 -10.58 C 3.81 -14.24 C 7.54 -10.58 C 5.05 -12.05 C 8.82 -9.85 C 3.81 -12.78 C 7.54 -12.05 C 6.32 -12.78 62 1 -1 63 2 -2 64 3 -1 65 4 -2 5 47 1 6 48 1 7 49 1 8 50 1 9 55 1 61 10 -1 61 11 -2 66 12 -2 67 13 -1 68 14 -2 69 15 -1 16 47 2 17 48 2 18 49 2 19 50 2 20 51 2 21 22 2 21 23 1 22 24 1 23 53 2 24 54 2 25 43 1 25 52 2 26 30 1 26 31 1 27 28 1 27 55 1 28 57 1 29 33 1 29 59 1 30 61 1 31 67 1 32 37 1 32 62 1 33 66 1 34 35 1 34 64 1 35 65 1 36 38 1 36 63 1 37 68 1 38 69 1 39 41 1 39 58 1 40 52 1 40 56 1 41 51 1 42 47 1 42 56 1 43 53 1 44 48 1 44 57 1 45 49 1 45 58 1 46 50 1 46 60 1 51 56 1 52 54 1 53 54 1 59 55 -2 57 60 1 58 60 1 59 62 1 61 63 1 62 66 1 63 67 1 64 66 1 64 68 1 65 67 1 65 69 1 68 69 1', '69 75 H 10.10 -9.47 H 3.81 -15.18 H 7.54 -9.47 H 5.05 -12.98 C:23 24.50 -6.00 C:21 14.73 -6.07 C:22 19.63 -6.04 C:21 16.03 -13.81 C:20 12.36 -11.71 C:22 1.68 -16.24 C:33 3.38 -16.16 C:16 8.82 -11.25 C:16 3.81 -11.32 C:17 7.54 -13.51 C:17 6.32 -11.32 O 25.73 -8.09 O 13.55 -8.18 O 20.88 -8.13 O 14.80 -11.70 O 22.11 -11.64 C 29.80 -10.66 C 28.86 -11.71 C 29.36 -9.34 C 27.49 -11.42 C 26.24 -8.45 C:19 1.30 -12.78 C:31 13.58 -9.60 C:28 14.79 -10.28 C:28 10.55 -8.30 C:42 1.30 -14.24 C:40 2.54 -12.05 C:23 10.10 -12.05 C:42 9.12 -8.46 C:24 6.32 -9.85 C:21 5.05 -10.58 C:19 5.05 -14.97 C:34 8.82 -12.78 C:33 6.32 -14.24 C:39 19.66 -10.26 C:128 24.54 -10.22 N 20.89 -9.55 N 23.30 -8.11 N 27.29 -7.82 O 16.00 -8.16 O 18.44 -8.15 O 17.23 -11.68 C:170 24.50 -7.40 C:170 14.75 -7.47 C:171 19.64 -7.44 C:170 16.02 -12.40 C:172 22.11 -10.24 C 25.76 -9.52 C 27.99 -9.04 C 27.04 -10.09 C:36 12.36 -10.30 C:123 23.32 -9.53 C:70 16.00 -9.58 C:72 18.44 -9.57 C:46 11.14 -9.61 C:71 17.22 -10.28 C:33 2.54 -14.97 C:55 10.10 -10.58 C:56 3.81 -14.24 C:49 7.54 -10.58 C:51 5.05 -12.05 C:44 8.82 -9.85 C:38 3.81 -12.78 C:42 7.54 -12.05 C:42 6.32 -12.78 62 1 -1 63 2 -2 64 3 -1 65 4 -2 5 47 1 6 48 1 7 49 1 8 50 1 9 55 1 61 10 -1 61 11 -2 66 12 -2 67 13 -1 68 14 -2 69 15 -1 16 47 2 17 48 2 18 49 2 19 50 2 20 51 2 21 22 2 21 23 1 22 24 1 23 53 2 24 54 2 25 43 1 25 52 2 26 30 1 26 31 1 27 28 1 27 55 1 28 57 1 29 33 1 29 59 1 30 61 1 31 67 1 32 37 1 32 62 1 33 66 1 34 35 1 34 64 1 35 65 1 36 38 1 36 63 1 37 68 1 38 69 1 39 41 1 39 58 1 40 52 1 40 56 1 41 51 1 42 47 1 42 56 1 43 53 1 44 48 1 44 57 1 45 49 1 45 58 1 46 50 1 46 60 1 51 56 1 52 54 1 53 54 1 59 55 -2 57 60 1 58 60 1 59 62 1 61 63 1 62 66 1 63 67 1 64 66 1 64 68 1 65 67 1 65 69 1 68 69 1', 'C54H80N3O8', 898.625, 'C', 'Enc-1320', 1627, '', '', '3', 1, NULL, NULL),
(3416, 'Bohemerol acetate', '3b-acetoxy-8a,14b,17b,21b-B'':A''-neogammacer-13(18)-ene', 'Terpenoids', 'Triterpenoids', 'Neohopanes', '[H][C@@:5]45[CH2:6][CH2:7][C@@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C:13]2=[C:18]1[CH2:19][CH2:20][C@@H:21]([CH:22]([CH3:30])[CH3:29])[C@:17]1([CH3:28])[CH2:16][CH2:15][C@@:14]23[CH3:27])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O[C:3001]([CH3:3002])=O)[C@:4]5([CH3:23])[CH3:24]', '[H][C@@]45CC[C@@]3(C)[C@]([H])(CCC2=C1CC[C@@H](C(C)C)[C@]1(C)CC[C@@]23C)[C@@]4(C)CC[C@H](OC(C)=O)[C@]5(C)C', '[H][C@@:52]45[CH2:23][CH2:30][C@@:41]3([CH3:26])[C@:48]([H])([CH2:19][CH2:9999][C:132]2=[C:142]1[CH2:28][CH2:38][C@@H:59]([CH:30]([CH3:23])[CH3:23])[C@:43]1([CH3:25])[CH2:9999][CH2:27][C@@:43]23[CH3:26])[C@@:37]4([CH3:18])[CH2:33][CH2:29][C@H:81](O[C:9999]([CH3:9999])=O)[C@:40]5([CH3:29])[CH3:17]', '36 40 C:5 13.85 -10.03 C:10 13.85 -8.59 C:1 12.60 -7.87 C:2 11.37 -8.59 C:3 11.37 -10.03 C:4 12.60 -10.76 C:6 15.08 -10.76 C:7 16.32 -10.03 C:8 16.32 -8.59 C:9 15.08 -7.87 C:14 17.54 -7.87 C:13 17.54 -6.44 C:12 16.32 -5.71 C:11 15.08 -6.44 C:15 18.80 -8.59 C:16 20.05 -7.87 C:17 20.05 -6.44 C:18 18.80 -5.71 C:24 11.75 -11.99 C:23 13.43 -11.91 C:25 13.85 -7.16 C:26 16.32 -7.16 C:27 17.54 -9.31 H 13.85 -10.97 H 15.08 -8.79 C:21 21.08 -5.47 C:20 20.50 -4.18 C:19 19.10 -4.34 C:22 22.46 -5.74 C:29 22.90 -7.05 C:30 23.36 -4.70 C:28 20.05 -5.05 O 10.17 -10.74 C:3001 8.97 -10.04 C:3002 7.76 -10.74 O 8.96 -8.65 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 2 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -2 11 23 -1 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 26 29 -1 29 30 1 29 31 1 17 32 -1 5 33 -1 33 34 1 34 35 1 34 36 2', '36 40 C 13.85 -10.03 C 13.85 -8.59 C 12.60 -7.87 C 11.37 -8.59 C 11.37 -10.03 C 12.60 -10.76 C 15.08 -10.76 C 16.32 -10.03 C 16.32 -8.59 C 15.08 -7.87 C 17.54 -7.87 C 17.54 -6.44 C 16.32 -5.71 C 15.08 -6.44 C 18.80 -8.59 C 20.05 -7.87 C 20.05 -6.44 C 18.80 -5.71 C 11.75 -11.99 C 13.43 -11.91 C 13.85 -7.16 C 16.32 -7.16 C 17.54 -9.31 H 13.85 -10.97 H 15.08 -8.79 C 21.08 -5.47 C 20.50 -4.18 C 19.10 -4.34 C 22.46 -5.74 C 22.90 -7.05 C 23.36 -4.70 C 20.05 -5.05 O 10.17 -10.74 C 8.97 -10.04 C 7.76 -10.74 O 8.96 -8.65 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 2 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -2 11 23 -1 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 26 29 -1 29 30 1 29 31 1 17 32 -1 5 33 -1 33 34 1 34 35 1 34 36 2', '36 40 C:52 13.85 -10.03 C:37 13.85 -8.59 C:33 12.60 -7.87 C:29 11.37 -8.59 C:81 11.37 -10.03 C:40 12.60 -10.76 C:23 15.08 -10.76 C:30 16.32 -10.03 C:41 16.32 -8.59 C:48 15.08 -7.87 C:43 17.54 -7.87 C:132 17.54 -6.44 C 16.32 -5.71 C:19 15.08 -6.44 C:27 18.80 -8.59 C 20.05 -7.87 C:43 20.05 -6.44 C:142 18.80 -5.71 C:17 11.75 -11.99 C:29 13.43 -11.91 C:18 13.85 -7.16 C:26 16.32 -7.16 C:26 17.54 -9.31 H 13.85 -10.97 H 15.08 -8.79 C:59 21.08 -5.47 C:38 20.50 -4.18 C:28 19.10 -4.34 C:30 22.46 -5.74 C:23 22.90 -7.05 C:23 23.36 -4.70 C:25 20.05 -5.05 O 10.17 -10.74 C 8.97 -10.04 C 7.76 -10.74 O 8.96 -8.65 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1 7 8 1 8 9 1 9 10 1 2 10 1 1 7 1 11 12 1 12 13 1 13 14 1 10 14 1 9 11 1 15 16 1 16 17 1 17 18 1 12 18 2 11 15 1 6 19 -1 6 20 -2 2 21 -1 9 22 -2 11 23 -1 1 24 -2 10 25 -2 26 27 1 27 28 1 18 28 1 17 26 1 26 29 -1 29 30 1 29 31 1 17 32 -1 5 33 -1 33 34 1 34 35 1 34 36 2', 'C32H52O2', 468.357, 'C', 'Enc-1331b', 353, '', '', '3', 1, NULL, NULL),
(3417, 'Trisnorisoespinenoxide', 'D:A-Friedo-B'':A''-neo-23,24-dinor-4-oxagammacer-5(10)-ene', 'Terpenoids', 'Triterpenoids', 'Miscellanea', '[H][C@:8]24[CH2:7][CH2:6][C:5]1=[C:10]([CH2:1][CH2:2][CH2:3]O1)[C@:9]2([CH3:25])[CH2:11][CH2:12][C@@:13]5([CH3:27])[C@:18]3([H])[CH2:19][CH2:20][C@H:21]([CH:22]([CH3:29])[CH3:30])[C@@:17]3([CH3:28])[CH2:16][CH2:15][C@:14]45[CH3:26]', '[H][C@]24CCC1=C(CCCO1)[C@]2(C)CC[C@@]5(C)[C@]3([H])CC[C@H](C(C)C)[C@@]3(C)CC[C@]45C', '[H][C@:45]24[CH2:18][CH2:29][C:145]1=[C:116]([CH2:19][CH2:23][CH2:65]O1)[C@:37]2([CH3:23])[CH2:31][CH2:29][C@@:39]5([CH3:16])[C@:52]3([H])[CH2:20][CH2:29][C@H:60]([CH:31]([CH3:22])[CH3:23])[C@@:42]3([CH3:17])[CH2:36][CH2:29][C@:40]45[CH3:16]', '30 34 H 14.55 -11.19 H 17.03 -10.51 C:29 21.06 -10.77 C:30 21.58 -8.41 C:25 13.31 -12.93 C:28 18.26 -8.65 C:26 15.83 -12.93 C:27 15.78 -8.65 C:2 9.61 -12.22 C:3 9.61 -13.65 C:1 10.83 -11.51 C:6 13.31 -14.38 C:20 18.72 -7.86 C:7 14.55 -13.65 C:19 17.32 -8.01 C:11 13.31 -10.08 C:16 18.26 -11.51 C:12 14.55 -9.38 C:15 17.03 -12.22 O 10.83 -14.38 C:5 12.07 -13.65 C:10 12.07 -12.22 C:22 20.63 -9.44 C:21 19.28 -9.15 C:9 13.31 -11.51 C:8 14.55 -12.22 C:18 17.03 -9.38 C:17 18.26 -10.08 C:14 15.78 -11.51 C:13 15.78 -10.08 26 1 -2 27 2 -1 3 23 1 4 23 1 25 5 -1 28 6 -2 29 7 -1 30 8 -2 9 10 1 9 11 1 10 20 1 11 22 1 12 14 1 12 21 1 13 15 1 13 24 1 14 26 1 15 27 1 16 18 1 16 25 1 17 19 1 17 28 1 18 30 1 19 29 1 20 21 1 21 22 2 22 25 1 24 23 -2 24 28 1 25 26 1 26 29 1 27 28 1 27 30 1 29 30 1', '30 34 H 14.55 -11.19 H 17.03 -10.51 C 21.06 -10.77 C 21.58 -8.41 C 13.31 -12.93 C 18.26 -8.65 C 15.83 -12.93 C 15.78 -8.65 C 9.61 -12.22 C 9.61 -13.65 C 10.83 -11.51 C 13.31 -14.38 C 18.72 -7.86 C 14.55 -13.65 C 17.32 -8.01 C 13.31 -10.08 C 18.26 -11.51 C 14.55 -9.38 C 17.03 -12.22 O 10.83 -14.38 C 12.07 -13.65 C 12.07 -12.22 C 20.63 -9.44 C 19.28 -9.15 C 13.31 -11.51 C 14.55 -12.22 C 17.03 -9.38 C 18.26 -10.08 C 15.78 -11.51 C 15.78 -10.08 26 1 -2 27 2 -1 3 23 1 4 23 1 25 5 -1 28 6 -2 29 7 -1 30 8 -2 9 10 1 9 11 1 10 20 1 11 22 1 12 14 1 12 21 1 13 15 1 13 24 1 14 26 1 15 27 1 16 18 1 16 25 1 17 19 1 17 28 1 18 30 1 19 29 1 20 21 1 21 22 2 22 25 1 24 23 -2 24 28 1 25 26 1 26 29 1 27 28 1 27 30 1 29 30 1', '30 34 H 14.55 -11.19 H 17.03 -10.51 C:22 21.06 -10.77 C:23 21.58 -8.41 C:23 13.31 -12.93 C:17 18.26 -8.65 C:16 15.83 -12.93 C:16 15.78 -8.65 C:23 9.61 -12.22 C:65 9.61 -13.65 C:19 10.83 -11.51 C:29 13.31 -14.38 C:29 18.72 -7.86 C:18 14.55 -13.65 C:20 17.32 -8.01 C:31 13.31 -10.08 C:36 18.26 -11.51 C:29 14.55 -9.38 C:29 17.03 -12.22 O 10.83 -14.38 C:145 12.07 -13.65 C:116 12.07 -12.22 C:31 20.63 -9.44 C:60 19.28 -9.15 C:37 13.31 -11.51 C:45 14.55 -12.22 C:52 17.03 -9.38 C:42 18.26 -10.08 C:40 15.78 -11.51 C:39 15.78 -10.08 26 1 -2 27 2 -1 3 23 1 4 23 1 25 5 -1 28 6 -2 29 7 -1 30 8 -2 9 10 1 9 11 1 10 20 1 11 22 1 12 14 1 12 21 1 13 15 1 13 24 1 14 26 1 15 27 1 16 18 1 16 25 1 17 19 1 17 28 1 18 30 1 19 29 1 20 21 1 21 22 2 22 25 1 24 23 -2 24 28 1 25 26 1 26 29 1 27 28 1 27 30 1 29 30 1', 'C27H44O', 384.304, 'C', 'Enc-1333', 2220, '', '', '3', 1, NULL, NULL),
(3418, 'Fern-7-en-28-oic acid methyl ester', 'D:C-Friedo-B'':A''-neogammacer-7-en-28-oic acid methyl ester', 'Terpenoids', 'Triterpenoids', 'Fernanes', '[H][C@:9]34[CH2:11][CH2:12][C@@:13]2([CH3:27])[C@:18]1([H])[CH2:19][CH2:20][C@H:21]([CH:22]([CH3:29])[CH3:30])[C@@:17]1([C:28](=O)O[CH3:28001])[CH2:16][CH2:15][C@:14]2([CH3:26])[C:8]3=[CH:7][CH2:6][C@@:5]5([H])[C@:4]([CH3:24])([CH3:23])[CH2:3][CH2:2][CH2:1][C@:10]45[CH3:25]', '[H][C@]34CC[C@@]2(C)[C@]1([H])CC[C@H](C(C)C)[C@@]1(C(=O)OC)CC[C@]2(C)C3=CC[C@@]5([H])[C@](C)(C)CCC[C@]45C', '[H][C@:52]34[CH2:16][CH2:32][C@@:37]2([CH3:20])[C@:56]1([H])[CH2:22][CH2:31][C@H:60]([CH:32]([CH3:22])[CH3:23])[C@@:54]1([C:176](=O)O[CH3:9999])[CH2:33][CH2:30][C@:42]2([CH3:25])[C:145]3=[CH:117][CH2:25][C@@:48]5([H])[C@:33]([CH3:21])([CH3:33])[CH2:43][CH2:19][CH2:39][C@:36]45[CH3:13]', '36 40 H 13.28 -8.75 H 12.05 -10.94 H 17.03 -6.83 C:30 21.61 -4.62 C:29 21.14 -7.00 C:23 11.62 -11.90 C:24 9.92 -11.98 C:26 15.77 -9.28 C:28 19.48 -7.10 C:25 12.05 -7.11 C:27 15.77 -4.98 C:7 14.53 -10.00 C:2 9.54 -8.55 C:6 13.28 -10.72 C:20 18.74 -4.10 C:3 9.54 -10.00 C:1 10.78 -7.82 C:11 13.28 -6.38 C:19 17.32 -4.27 C:15 17.03 -8.55 C:16 18.28 -7.82 C:12 14.53 -5.64 C:8 14.53 -8.55 C:22 20.70 -5.67 C:21 19.31 -5.41 C:4 10.78 -10.72 C:9 13.28 -7.82 C:14 15.77 -7.82 C:5 12.05 -10.00 C:18 17.03 -5.64 C:17 18.28 -6.38 C:10 12.05 -8.55 C:13 15.77 -6.38 O 19.46 -8.50 O 20.50 -6.42 C:28001 20.65 -9.22 27 1 -2 29 2 -2 30 3 -1 4 24 1 5 24 1 26 6 -2 26 7 -1 28 8 -1 31 9 -2 32 10 -1 33 11 -2 12 14 1 12 23 2 13 16 1 13 17 1 14 29 1 15 19 1 15 25 1 16 26 1 17 32 1 18 22 1 18 27 1 19 30 1 20 21 1 20 28 1 21 31 1 22 33 1 23 27 1 23 28 1 25 24 -2 25 31 1 26 29 1 27 32 1 28 33 1 29 32 1 30 31 1 30 33 1 9 34 1 9 35 2 34 36 1', '36 40 H 13.28 -8.75 H 12.05 -10.94 H 17.03 -6.83 C 21.61 -4.62 C 21.14 -7.00 C 11.62 -11.90 C 9.92 -11.98 C 15.77 -9.28 C 19.48 -7.10 C 12.05 -7.11 C 15.77 -4.98 C 14.53 -10.00 C 9.54 -8.55 C 13.28 -10.72 C 18.74 -4.10 C 9.54 -10.00 C 10.78 -7.82 C 13.28 -6.38 C 17.32 -4.27 C 17.03 -8.55 C 18.28 -7.82 C 14.53 -5.64 C 14.53 -8.55 C 20.70 -5.67 C 19.31 -5.41 C 10.78 -10.72 C 13.28 -7.82 C 15.77 -7.82 C 12.05 -10.00 C 17.03 -5.64 C 18.28 -6.38 C 12.05 -8.55 C 15.77 -6.38 O 19.46 -8.50 O 20.50 -6.42 C 20.65 -9.22 27 1 -2 29 2 -2 30 3 -1 4 24 1 5 24 1 26 6 -2 26 7 -1 28 8 -1 31 9 -2 32 10 -1 33 11 -2 12 14 1 12 23 2 13 16 1 13 17 1 14 29 1 15 19 1 15 25 1 16 26 1 17 32 1 18 22 1 18 27 1 19 30 1 20 21 1 20 28 1 21 31 1 22 33 1 23 27 1 23 28 1 25 24 -2 25 31 1 26 29 1 27 32 1 28 33 1 29 32 1 30 31 1 30 33 1 9 34 1 9 35 2 34 36 1', '36 40 H 13.28 -8.75 H 12.05 -10.94 H 17.03 -6.83 C:23 21.61 -4.62 C:22 21.14 -7.00 C:33 11.62 -11.90 C:21 9.92 -11.98 C:25 15.77 -9.28 C:176 19.48 -7.10 C:13 12.05 -7.11 C:20 15.77 -4.98 C:117 14.53 -10.00 C:19 9.54 -8.55 C:25 13.28 -10.72 C:31 18.74 -4.10 C:43 9.54 -10.00 C:39 10.78 -7.82 C:16 13.28 -6.38 C:22 17.32 -4.27 C:30 17.03 -8.55 C:33 18.28 -7.82 C:32 14.53 -5.64 C:145 14.53 -8.55 C:32 20.70 -5.67 C:60 19.31 -5.41 C:33 10.78 -10.72 C:52 13.28 -7.82 C:42 15.77 -7.82 C:48 12.05 -10.00 C:56 17.03 -5.64 C:54 18.28 -6.38 C:36 12.05 -8.55 C:37 15.77 -6.38 O 19.46 -8.50 O 20.50 -6.42 C 20.65 -9.22 27 1 -2 29 2 -2 30 3 -1 4 24 1 5 24 1 26 6 -2 26 7 -1 28 8 -1 31 9 -2 32 10 -1 33 11 -2 12 14 1 12 23 2 13 16 1 13 17 1 14 29 1 15 19 1 15 25 1 16 26 1 17 32 1 18 22 1 18 27 1 19 30 1 20 21 1 20 28 1 21 31 1 22 33 1 23 27 1 23 28 1 25 24 -2 25 31 1 26 29 1 27 32 1 28 33 1 29 32 1 30 31 1 30 33 1 9 34 1 9 35 2 34 36 1', 'C31H50O2', 454.354, 'C', 'Enc-1366', 1478, '', '', '3', 1, NULL, NULL),
(3419, 'Fern-8-en-28-oic acid  methyl ester', 'D:C-Friedo-B'':A''-neogammacer-8-en-28-oic acid methyl ester', 'Terpenoids', 'Triterpenoids', 'Fernanes', '[H][C@@:5]45[CH2:6][CH2:7][C:8]2=[C:9]([CH2:11][CH2:12][C@@:13]3([CH3:27])[C@:18]1([H])[CH2:19][CH2:20][C@H:21]([CH:22]([CH3:29])[CH3:30])[C@@:17]1([C:28](=O)O[CH3:28001])[CH2:16][CH2:15][C@:14]23[CH3:26])[C@@:10]4([CH3:25])[CH2:1][CH2:2][CH2:3][C@@:4]5([CH3:24])[CH3:23]', '[H][C@@]45CCC2=C(CC[C@@]3(C)[C@]1([H])CC[C@H](C(C)C)[C@@]1(C(=O)OC)CC[C@]23C)[C@@]4(C)CCC[C@@]5(C)C', '[H][C@@:51]45[CH2:19][CH2:27][C:135]2=[C:133]([CH2:22][CH2:28][C@@:37]3([CH3:14])[C@:55]1([H])[CH2:22][CH2:30][C@H:60]([CH:32]([CH3:22])[CH3:23])[C@@:54]1([C:177](=O)O[CH3:9999])[CH2:33][CH2:29][C@:41]23[CH3:19])[C@@:38]4([CH3:20])[CH2:37][CH2:19][CH2:42][C@@:33]5([CH3:22])[CH3:33]', '35 39 H 12.06 -10.96 H 17.00 -6.88 C:30 21.54 -4.69 C:29 21.07 -7.05 C:23 11.63 -11.91 C:24 9.95 -11.99 C:26 15.75 -9.31 C:28 19.43 -7.15 C:25 12.06 -7.16 C:27 15.75 -5.05 C:7 14.52 -10.03 C:2 9.57 -8.59 C:6 13.28 -10.74 C:20 18.69 -4.18 C:3 9.57 -10.03 C:1 10.80 -7.87 C:11 13.28 -6.44 C:19 17.29 -4.35 C:15 17.00 -8.59 C:16 18.24 -7.87 C:12 14.52 -5.70 C:8 14.52 -8.59 C:22 20.64 -5.73 C:21 19.26 -5.48 C:4 10.80 -10.74 C:9 13.28 -7.87 C:14 15.75 -7.87 C:5 12.06 -10.03 C:18 17.00 -5.70 C:17 18.24 -6.44 C:10 12.06 -8.59 C:13 15.75 -6.44 O 19.41 -8.54 O 20.44 -6.48 C:28001 20.59 -9.25 28 1 -2 29 2 -1 3 23 1 4 23 1 25 5 -2 25 6 -1 27 7 -1 30 8 -2 31 9 -1 32 10 -2 11 13 1 11 22 1 12 15 1 12 16 1 13 28 1 14 18 1 14 24 1 15 25 1 16 31 1 17 21 1 17 26 1 18 29 1 19 20 1 19 27 1 20 30 1 21 32 1 22 26 2 22 27 1 24 23 -2 24 30 1 25 28 1 26 31 1 27 32 1 28 31 1 29 30 1 29 32 1 8 33 1 8 34 2 33 35 1', '35 39 H 12.06 -10.96 H 17.00 -6.88 C 21.54 -4.69 C 21.07 -7.05 C 11.63 -11.91 C 9.95 -11.99 C 15.75 -9.31 C 19.43 -7.15 C 12.06 -7.16 C 15.75 -5.05 C 14.52 -10.03 C 9.57 -8.59 C 13.28 -10.74 C 18.69 -4.18 C 9.57 -10.03 C 10.80 -7.87 C 13.28 -6.44 C 17.29 -4.35 C 17.00 -8.59 C 18.24 -7.87 C 14.52 -5.70 C 14.52 -8.59 C 20.64 -5.73 C 19.26 -5.48 C 10.80 -10.74 C 13.28 -7.87 C 15.75 -7.87 C 12.06 -10.03 C 17.00 -5.70 C 18.24 -6.44 C 12.06 -8.59 C 15.75 -6.44 O 19.41 -8.54 O 20.44 -6.48 C 20.59 -9.25 28 1 -2 29 2 -1 3 23 1 4 23 1 25 5 -2 25 6 -1 27 7 -1 30 8 -2 31 9 -1 32 10 -2 11 13 1 11 22 1 12 15 1 12 16 1 13 28 1 14 18 1 14 24 1 15 25 1 16 31 1 17 21 1 17 26 1 18 29 1 19 20 1 19 27 1 20 30 1 21 32 1 22 26 2 22 27 1 24 23 -2 24 30 1 25 28 1 26 31 1 27 32 1 28 31 1 29 30 1 29 32 1 8 33 1 8 34 2 33 35 1', '35 39 H 12.06 -10.96 H 17.00 -6.88 C:23 21.54 -4.69 C:22 21.07 -7.05 C:33 11.63 -11.91 C:22 9.95 -11.99 C:19 15.75 -9.31 C:177 19.43 -7.15 C:20 12.06 -7.16 C:14 15.75 -5.05 C:27 14.52 -10.03 C:19 9.57 -8.59 C:19 13.28 -10.74 C:30 18.69 -4.18 C:42 9.57 -10.03 C:37 10.80 -7.87 C:22 13.28 -6.44 C:22 17.29 -4.35 C:29 17.00 -8.59 C:33 18.24 -7.87 C:28 14.52 -5.70 C:135 14.52 -8.59 C:32 20.64 -5.73 C:60 19.26 -5.48 C:33 10.80 -10.74 C:133 13.28 -7.87 C:41 15.75 -7.87 C:51 12.06 -10.03 C:55 17.00 -5.70 C:54 18.24 -6.44 C:38 12.06 -8.59 C:37 15.75 -6.44 O 19.41 -8.54 O 20.44 -6.48 C 20.59 -9.25 28 1 -2 29 2 -1 3 23 1 4 23 1 25 5 -2 25 6 -1 27 7 -1 30 8 -2 31 9 -1 32 10 -2 11 13 1 11 22 1 12 15 1 12 16 1 13 28 1 14 18 1 14 24 1 15 25 1 16 31 1 17 21 1 17 26 1 18 29 1 19 20 1 19 27 1 20 30 1 21 32 1 22 26 2 22 27 1 24 23 -2 24 30 1 25 28 1 26 31 1 27 32 1 28 31 1 29 30 1 29 32 1 8 33 1 8 34 2 33 35 1', 'C31H50O2', 454.346, 'C', 'Enc-1366b', 1478, '', '', '3', 1, NULL, NULL),
(3420, 'Fern-9(11)-en-28-oic acid methyl ester', 'D:C-Friedo-B'':A''-neogammacer-9(11)-en-28-oic acid', 'Terpenoids', 'Triterpenoids', 'Fernanes', '[H][C@:8]24[CH2:7][CH2:6][C@@:5]1([H])[C@@:4]([CH3:23])([CH3:24])[CH2:3][CH2:2][CH2:1][C@:10]1([CH3:25])[C:9]2=[CH:11][CH2:12][C@@:13]5([CH3:27])[C@:18]3([H])[CH2:19][CH2:20][C@H:21]([CH:22]([CH3:30])[CH3:29])[C@@:17]3([C:28](=O)O[CH3:28001])[CH2:16][CH2:15][C@:14]45[CH3:26]', '[H][C@]24CC[C@@]1([H])[C@@](C)(C)CCC[C@]1(C)C2=CC[C@@]5(C)[C@]3([H])CC[C@H](C(C)C)[C@@]3(C(=O)OC)CC[C@]45C', '[H][C@:40]24[CH2:20][CH2:18][C@@:45]1([H])[C@@:34]([CH3:33])([CH3:22])[CH2:43][CH2:20][CH2:41][C@:38]1([CH3:25])[C:152]2=[CH:116][CH2:36][C@@:37]5([CH3:14])[C@:54]3([H])[CH2:22][CH2:31][C@H:60]([CH:32]([CH3:23])[CH3:22])[C@@:54]3([C:171](=O)O[CH3:9999])[CH2:33][CH2:30][C@:38]45[CH3:16]', '36 40 H 12.06 -10.96 H 17.00 -6.88 C:28001 20.59 -9.25 C:29 21.08 -7.05 C:30 21.54 -4.69 C:24 9.95 -11.99 C:23 11.64 -11.91 C:25 12.06 -7.16 C:26 15.75 -9.31 C:27 15.75 -5.05 O 20.44 -6.48 C:2 9.58 -8.59 C:7 14.52 -10.03 C:11 13.28 -6.44 C:20 18.70 -4.18 C:3 9.58 -10.03 C:1 10.80 -7.87 C:6 13.28 -10.74 C:19 17.29 -4.35 C:12 14.52 -5.70 C:15 17.00 -8.59 C:16 18.24 -7.87 O 19.41 -8.54 C:28 19.43 -7.15 C:9 13.28 -7.87 C:8 14.52 -8.59 C:22 20.64 -5.73 C:21 19.26 -5.48 C:4 10.80 -10.74 C:5 12.06 -10.03 C:18 17.00 -5.70 C:10 12.06 -8.59 C:14 15.75 -7.87 C:13 15.75 -6.44 C:17 18.24 -6.44 H 14.52 -7.19 30 1 -2 31 2 -1 3 23 1 4 27 1 5 27 1 29 6 -1 29 7 -2 32 8 -1 33 9 -1 34 10 -2 11 24 2 12 16 1 12 17 1 13 18 1 13 26 1 14 20 1 14 25 2 15 19 1 15 28 1 16 29 1 17 32 1 18 30 1 19 31 1 20 34 1 21 22 1 21 33 1 22 35 1 23 24 1 35 24 -2 25 26 1 25 32 1 26 33 1 28 27 -2 28 35 1 29 30 1 30 32 1 31 34 1 31 35 1 33 34 1 26 36 -2', '36 40 H 12.06 -10.96 H 17.00 -6.88 C 20.59 -9.25 C 21.08 -7.05 C 21.54 -4.69 C 9.95 -11.99 C 11.64 -11.91 C 12.06 -7.16 C 15.75 -9.31 C 15.75 -5.05 O 20.44 -6.48 C 9.58 -8.59 C 14.52 -10.03 C 13.28 -6.44 C 18.70 -4.18 C 9.58 -10.03 C 10.80 -7.87 C 13.28 -10.74 C 17.29 -4.35 C 14.52 -5.70 C 17.00 -8.59 C 18.24 -7.87 O 19.41 -8.54 C 19.43 -7.15 C 13.28 -7.87 C 14.52 -8.59 C 20.64 -5.73 C 19.26 -5.48 C 10.80 -10.74 C 12.06 -10.03 C 17.00 -5.70 C 12.06 -8.59 C 15.75 -7.87 C 15.75 -6.44 C 18.24 -6.44 H 14.52 -7.19 30 1 -2 31 2 -1 3 23 1 4 27 1 5 27 1 29 6 -1 29 7 -2 32 8 -1 33 9 -1 34 10 -2 11 24 2 12 16 1 12 17 1 13 18 1 13 26 1 14 20 1 14 25 2 15 19 1 15 28 1 16 29 1 17 32 1 18 30 1 19 31 1 20 34 1 21 22 1 21 33 1 22 35 1 23 24 1 35 24 -2 25 26 1 25 32 1 26 33 1 28 27 -2 28 35 1 29 30 1 30 32 1 31 34 1 31 35 1 33 34 1 26 36 -2', '36 40 H 12.06 -10.96 H 17.00 -6.88 C 20.59 -9.25 C:22 21.08 -7.05 C:23 21.54 -4.69 C:22 9.95 -11.99 C:33 11.64 -11.91 C:25 12.06 -7.16 C:16 15.75 -9.31 C:14 15.75 -5.05 O 20.44 -6.48 C:20 9.58 -8.59 C:20 14.52 -10.03 C:116 13.28 -6.44 C:31 18.70 -4.18 C:43 9.58 -10.03 C:41 10.80 -7.87 C:18 13.28 -10.74 C:22 17.29 -4.35 C:36 14.52 -5.70 C:30 17.00 -8.59 C:33 18.24 -7.87 O 19.41 -8.54 C:171 19.43 -7.15 C:152 13.28 -7.87 C:40 14.52 -8.59 C:32 20.64 -5.73 C:60 19.26 -5.48 C:34 10.80 -10.74 C:45 12.06 -10.03 C:54 17.00 -5.70 C:38 12.06 -8.59 C:38 15.75 -7.87 C:37 15.75 -6.44 C:54 18.24 -6.44 H 14.52 -7.19 30 1 -2 31 2 -1 3 23 1 4 27 1 5 27 1 29 6 -1 29 7 -2 32 8 -1 33 9 -1 34 10 -2 11 24 2 12 16 1 12 17 1 13 18 1 13 26 1 14 20 1 14 25 2 15 19 1 15 28 1 16 29 1 17 32 1 18 30 1 19 31 1 20 34 1 21 22 1 21 33 1 22 35 1 23 24 1 35 24 -2 25 26 1 25 32 1 26 33 1 28 27 -2 28 35 1 29 30 1 30 32 1 31 34 1 31 35 1 33 34 1 26 36 -2', 'C31H50O2', 454.354, 'C', 'Enc-1367', 1478, '', '', '3', 1, NULL, NULL),
(3421, '17aH-Trisnorhopanone', '21-oxo-17aH-A''-neo22,29,30-trinorgammacerane', 'Terpenoids', 'Triterpenoids', 'Hopanes', '[H][C@@:17]45[CH2:16][CH2:15][C@:14]3([CH3:27])[C@:13]([H])([CH2:12][CH2:11][C@:9]2([H])[C@@:10]1([CH3:25])[CH2:1][CH2:2][CH2:3][C@:4]([CH3:23])([CH3:24])[C@:5]1([H])[CH2:6][CH2:7][C@:8]23[CH3:26])[C@@:18]4([CH3:28])[CH2:19][CH2:20][C:21]5=O', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CCC[C@](C)(C)[C@]1([H])CC[C@]23C)[C@@]4(C)CCC5=O', '[H][C@@:57]45[CH2:18][CH2:27][C@:41]3([CH3:16])[C@:38]([H])([CH2:24][CH2:21][C@:51]2([H])[C@@:37]1([CH3:16])[CH2:40][CH2:19][CH2:42][C@:33]([CH3:33])([CH3:22])[C@:56]1([H])[CH2:19][CH2:34][C@:42]23[CH3:15])[C@@:42]4([CH3:24])[CH2:35][CH2:36][C:221]5=O', '32 36 H 18.28 -8.35 H 12.01 -14.04 H 15.74 -8.35 H 13.25 -11.85 C:23 11.59 -15.00 C:24 9.89 -15.08 C:28 17.01 -10.13 C:25 12.01 -10.20 C:27 15.74 -12.37 C:26 14.51 -10.20 O 20.70 -8.76 C:2 9.51 -11.65 C:20 18.73 -7.19 C:3 9.51 -13.10 C:1 10.75 -10.92 C:16 18.28 -10.92 C:19 17.31 -7.35 C:12 14.51 -8.73 C:11 13.25 -9.47 C:6 13.25 -13.83 C:15 17.01 -11.65 C:7 14.51 -13.10 C:21 19.31 -8.49 C:4 10.75 -13.83 C:17 18.28 -9.47 C:5 12.01 -13.10 C:13 15.74 -9.47 C:9 13.25 -10.92 C:18 17.01 -8.73 C:10 12.01 -11.65 C:14 15.74 -10.92 C:8 14.51 -11.65 25 1 -1 26 2 -2 27 3 -1 28 4 -2 24 5 -2 24 6 -1 29 7 -2 30 8 -1 31 9 -2 32 10 -1 11 23 2 12 14 1 12 15 1 13 17 1 13 23 1 14 24 1 15 30 1 16 21 1 16 25 1 17 29 1 18 19 1 18 27 1 19 28 1 20 22 1 20 26 1 21 31 1 22 32 1 23 25 1 24 26 1 25 29 1 26 30 1 27 29 1 27 31 1 28 30 1 28 32 1 31 32 1', '32 36 H 18.28 -8.35 H 12.01 -14.04 H 15.74 -8.35 H 13.25 -11.85 C 11.59 -15.00 C 9.89 -15.08 C 17.01 -10.13 C 12.01 -10.20 C 15.74 -12.37 C 14.51 -10.20 O 20.70 -8.76 C 9.51 -11.65 C 18.73 -7.19 C 9.51 -13.10 C 10.75 -10.92 C 18.28 -10.92 C 17.31 -7.35 C 14.51 -8.73 C 13.25 -9.47 C 13.25 -13.83 C 17.01 -11.65 C 14.51 -13.10 C 19.31 -8.49 C 10.75 -13.83 C 18.28 -9.47 C 12.01 -13.10 C 15.74 -9.47 C 13.25 -10.92 C 17.01 -8.73 C 12.01 -11.65 C 15.74 -10.92 C 14.51 -11.65 25 1 -1 26 2 -2 27 3 -1 28 4 -2 24 5 -2 24 6 -1 29 7 -2 30 8 -1 31 9 -2 32 10 -1 11 23 2 12 14 1 12 15 1 13 17 1 13 23 1 14 24 1 15 30 1 16 21 1 16 25 1 17 29 1 18 19 1 18 27 1 19 28 1 20 22 1 20 26 1 21 31 1 22 32 1 23 25 1 24 26 1 25 29 1 26 30 1 27 29 1 27 31 1 28 30 1 28 32 1 31 32 1', '32 36 H 18.28 -8.35 H 12.01 -14.04 H 15.74 -8.35 H 13.25 -11.85 C:33 11.59 -15.00 C:22 9.89 -15.08 C:24 17.01 -10.13 C:16 12.01 -10.20 C:16 15.74 -12.37 C:15 14.51 -10.20 O 20.70 -8.76 C:19 9.51 -11.65 C:36 18.73 -7.19 C:42 9.51 -13.10 C:40 10.75 -10.92 C:18 18.28 -10.92 C:35 17.31 -7.35 C:24 14.51 -8.73 C:21 13.25 -9.47 C:19 13.25 -13.83 C:27 17.01 -11.65 C:34 14.51 -13.10 C:221 19.31 -8.49 C:33 10.75 -13.83 C:57 18.28 -9.47 C:56 12.01 -13.10 C:38 15.74 -9.47 C:51 13.25 -10.92 C:42 17.01 -8.73 C:37 12.01 -11.65 C:41 15.74 -10.92 C:42 14.51 -11.65 25 1 -1 26 2 -2 27 3 -1 28 4 -2 24 5 -2 24 6 -1 29 7 -2 30 8 -1 31 9 -2 32 10 -1 11 23 2 12 14 1 12 15 1 13 17 1 13 23 1 14 24 1 15 30 1 16 21 1 16 25 1 17 29 1 18 19 1 18 27 1 19 28 1 20 22 1 20 26 1 21 31 1 22 32 1 23 25 1 24 26 1 25 29 1 26 30 1 27 29 1 27 31 1 28 30 1 28 32 1 31 32 1', 'C27H44O', 384.32, 'C', 'Enc-1216', 557, '', '', '3', 1, NULL, NULL),
(3422, '', 'Methyl-3b-hydroxyolean-12-ene-27-oate', '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]5([C:27](=O)O[CH3:27001])[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)CC[C@]1(C)CC[C@]5(C(=O)OC)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[CH2:44][C@:31]([CH3:24])([CH3:33])[CH2:34][CH2:37][C@:33]1([CH3:28])[CH2:27][CH2:22][C@:56]5([C:176](=O)O[CH3:9999])[C:138]2=[CH:126][CH2:23][C@:49]4([H])[C@@:39]3([CH3:16])[CH2:37][CH2:28][C@H:79](O)[C@@:40]([CH3:16])([CH3:28])[C@:56]3([H])[CH2:18][CH2:34][C@:37]45[CH3:18]', '37 41 H 16.35 -7.90 H 11.41 -11.99 H 12.70 -9.75 C:29 18.43 -3.32 C:30 16.78 -3.31 C:23 10.90 -12.85 C:24 9.42 -12.80 C:25 11.41 -8.03 C:26 13.90 -8.03 O 14.41 -11.37 O 16.45 -10.71 O 7.79 -11.67 C:12 13.89 -6.63 C:2 8.98 -9.46 C:11 12.67 -7.32 C:21 18.83 -5.20 C:1 10.19 -8.74 C:6 12.67 -11.63 C:7 13.89 -10.92 C:22 18.83 -6.63 C:16 17.60 -8.74 C:15 16.35 -9.46 C:19 16.35 -5.20 C:27 15.15 -10.19 C:13 15.13 -7.32 C:3 8.98 -10.92 C:20 17.60 -4.48 C:4 10.19 -11.63 C:18 16.35 -6.63 C:5 11.41 -10.92 C:9 12.67 -8.74 C:10 11.41 -9.46 C:8 13.89 -9.46 C:17 17.60 -7.32 C:14 15.13 -8.74 C:28 17.60 -5.92 C:27001 16.65 -12.09 29 1 -1 30 2 -2 31 3 -2 27 4 -2 27 5 -1 28 6 -2 28 7 -1 32 8 -1 33 9 -1 10 24 2 11 24 1 26 12 -1 13 15 1 13 25 2 14 17 1 14 26 1 15 31 1 16 20 1 16 27 1 17 32 1 18 19 1 18 30 1 19 33 1 20 34 1 21 22 1 21 34 1 22 35 1 23 27 1 23 29 1 35 24 -2 25 29 1 25 35 1 26 28 1 28 30 1 29 34 1 30 32 1 31 32 1 31 33 1 33 35 1 34 36 -1 11 37 1', '37 41 H 16.35 -7.90 H 11.41 -11.99 H 12.70 -9.75 C 18.43 -3.32 C 16.78 -3.31 C 10.90 -12.85 C 9.42 -12.80 C 11.41 -8.03 C 13.90 -8.03 O 14.41 -11.37 O 16.45 -10.71 O 7.79 -11.67 C 13.89 -6.63 C 8.98 -9.46 C 12.67 -7.32 C 18.83 -5.20 C 10.19 -8.74 C 12.67 -11.63 C 13.89 -10.92 C 18.83 -6.63 C 17.60 -8.74 C 16.35 -9.46 C 16.35 -5.20 C 15.15 -10.19 C 15.13 -7.32 C 8.98 -10.92 C 17.60 -4.48 C 10.19 -11.63 C 16.35 -6.63 C 11.41 -10.92 C 12.67 -8.74 C 11.41 -9.46 C 13.89 -9.46 C 17.60 -7.32 C 15.13 -8.74 C 17.60 -5.92 C 16.65 -12.09 29 1 -1 30 2 -2 31 3 -2 27 4 -2 27 5 -1 28 6 -2 28 7 -1 32 8 -1 33 9 -1 10 24 2 11 24 1 26 12 -1 13 15 1 13 25 2 14 17 1 14 26 1 15 31 1 16 20 1 16 27 1 17 32 1 18 19 1 18 30 1 19 33 1 20 34 1 21 22 1 21 34 1 22 35 1 23 27 1 23 29 1 35 24 -2 25 29 1 25 35 1 26 28 1 28 30 1 29 34 1 30 32 1 31 32 1 31 33 1 33 35 1 34 36 -1 11 37 1', '37 41 H 16.35 -7.90 H 11.41 -11.99 H 12.70 -9.75 C:33 18.43 -3.32 C:24 16.78 -3.31 C:28 10.90 -12.85 C:16 9.42 -12.80 C:16 11.41 -8.03 C:18 13.90 -8.03 O 14.41 -11.37 O 16.45 -10.71 O 7.79 -11.67 C:126 13.89 -6.63 C:28 8.98 -9.46 C:23 12.67 -7.32 C:34 18.83 -5.20 C:37 10.19 -8.74 C:18 12.67 -11.63 C:34 13.89 -10.92 C:37 18.83 -6.63 C:27 17.60 -8.74 C:22 16.35 -9.46 C:44 16.35 -5.20 C:176 15.15 -10.19 C:138 15.13 -7.32 C:79 8.98 -10.92 C:31 17.60 -4.48 C:40 10.19 -11.63 C:48 16.35 -6.63 C:56 11.41 -10.92 C:49 12.67 -8.74 C:39 11.41 -9.46 C:37 13.89 -9.46 C:33 17.60 -7.32 C:56 15.13 -8.74 C:28 17.60 -5.92 C 16.65 -12.09 29 1 -1 30 2 -2 31 3 -2 27 4 -2 27 5 -1 28 6 -2 28 7 -1 32 8 -1 33 9 -1 10 24 2 11 24 1 26 12 -1 13 15 1 13 25 2 14 17 1 14 26 1 15 31 1 16 20 1 16 27 1 17 32 1 18 19 1 18 30 1 19 33 1 20 34 1 21 22 1 21 34 1 22 35 1 23 27 1 23 29 1 35 24 -2 25 29 1 25 35 1 26 28 1 28 30 1 29 34 1 30 32 1 31 32 1 31 33 1 33 35 1 34 36 -1 11 37 1', 'C31H50O3', 470.354, 'P', '1558.4', 358, '', '', '3', 1, NULL, NULL),
(3423, '', '3a-hydroxyolean-12-en-27-oic acid', '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]5([C:27](=O)O)[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)CC[C@]1(C)CC[C@]5(C(=O)O)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[CH2:44][C@:31]([CH3:24])([CH3:33])[CH2:34][CH2:36][C@:33]1([CH3:28])[CH2:26][CH2:23][C@:56]5([C:179](=O)O)[C:138]2=[CH:126][CH2:24][C@:49]4([H])[C@@:37]3([CH3:16])[CH2:37][CH2:28][C@@H:76](O)[C@@:40]([CH3:22])([CH3:28])[C@:49]3([H])[CH2:18][CH2:33][C@:37]45[CH3:18]', '36 40 H 16.35 -7.90 H 11.41 -11.99 H 12.70 -9.75 C:29 18.43 -3.32 C:30 16.78 -3.31 C:23 10.90 -12.85 C:24 9.42 -12.80 C:25 11.41 -8.03 C:26 13.90 -8.03 O 14.41 -11.37 O 16.45 -10.71 O 7.79 -11.67 C:12 13.89 -6.63 C:2 8.98 -9.46 C:11 12.67 -7.32 C:21 18.83 -5.20 C:1 10.19 -8.74 C:6 12.67 -11.63 C:7 13.89 -10.92 C:22 18.83 -6.63 C:16 17.60 -8.74 C:15 16.35 -9.46 C:19 16.35 -5.20 C:27 15.15 -10.19 C:13 15.13 -7.32 C:3 8.98 -10.92 C:20 17.60 -4.48 C:4 10.19 -11.63 C:18 16.35 -6.63 C:5 11.41 -10.92 C:9 12.67 -8.74 C:10 11.41 -9.46 C:8 13.89 -9.46 C:17 17.60 -7.32 C:14 15.13 -8.74 C:28 17.60 -5.92 29 1 -1 30 2 -2 31 3 -2 27 4 -2 27 5 -1 28 6 -2 28 7 -1 32 8 -1 33 9 -1 10 24 2 11 24 1 26 12 -2 13 15 1 13 25 2 14 17 1 14 26 1 15 31 1 16 20 1 16 27 1 17 32 1 18 19 1 18 30 1 19 33 1 20 34 1 21 22 1 21 34 1 22 35 1 23 27 1 23 29 1 35 24 -2 25 29 1 25 35 1 26 28 1 28 30 1 29 34 1 30 32 1 31 32 1 31 33 1 33 35 1 34 36 -1', '36 40 H 16.35 -7.90 H 11.41 -11.99 H 12.70 -9.75 C 18.43 -3.32 C 16.78 -3.31 C 10.90 -12.85 C 9.42 -12.80 C 11.41 -8.03 C 13.90 -8.03 O 14.41 -11.37 O 16.45 -10.71 O 7.79 -11.67 C 13.89 -6.63 C 8.98 -9.46 C 12.67 -7.32 C 18.83 -5.20 C 10.19 -8.74 C 12.67 -11.63 C 13.89 -10.92 C 18.83 -6.63 C 17.60 -8.74 C 16.35 -9.46 C 16.35 -5.20 C 15.15 -10.19 C 15.13 -7.32 C 8.98 -10.92 C 17.60 -4.48 C 10.19 -11.63 C 16.35 -6.63 C 11.41 -10.92 C 12.67 -8.74 C 11.41 -9.46 C 13.89 -9.46 C 17.60 -7.32 C 15.13 -8.74 C 17.60 -5.92 29 1 -1 30 2 -2 31 3 -2 27 4 -2 27 5 -1 28 6 -2 28 7 -1 32 8 -1 33 9 -1 10 24 2 11 24 1 26 12 -2 13 15 1 13 25 2 14 17 1 14 26 1 15 31 1 16 20 1 16 27 1 17 32 1 18 19 1 18 30 1 19 33 1 20 34 1 21 22 1 21 34 1 22 35 1 23 27 1 23 29 1 35 24 -2 25 29 1 25 35 1 26 28 1 28 30 1 29 34 1 30 32 1 31 32 1 31 33 1 33 35 1 34 36 -1', '36 40 H 16.35 -7.90 H 11.41 -11.99 H 12.70 -9.75 C:33 18.43 -3.32 C:24 16.78 -3.31 C:28 10.90 -12.85 C:22 9.42 -12.80 C:16 11.41 -8.03 C:18 13.90 -8.03 O 14.41 -11.37 O 16.45 -10.71 O 7.79 -11.67 C:126 13.89 -6.63 C:28 8.98 -9.46 C:24 12.67 -7.32 C:34 18.83 -5.20 C:37 10.19 -8.74 C:18 12.67 -11.63 C:33 13.89 -10.92 C:36 18.83 -6.63 C:26 17.60 -8.74 C:23 16.35 -9.46 C:44 16.35 -5.20 C:179 15.15 -10.19 C:138 15.13 -7.32 C:76 8.98 -10.92 C:31 17.60 -4.48 C:40 10.19 -11.63 C:47 16.35 -6.63 C:49 11.41 -10.92 C:49 12.67 -8.74 C:37 11.41 -9.46 C:37 13.89 -9.46 C:33 17.60 -7.32 C:56 15.13 -8.74 C:28 17.60 -5.92 29 1 -1 30 2 -2 31 3 -2 27 4 -2 27 5 -1 28 6 -2 28 7 -1 32 8 -1 33 9 -1 10 24 2 11 24 1 26 12 -2 13 15 1 13 25 2 14 17 1 14 26 1 15 31 1 16 20 1 16 27 1 17 32 1 18 19 1 18 30 1 19 33 1 20 34 1 21 22 1 21 34 1 22 35 1 23 27 1 23 29 1 35 24 -2 25 29 1 25 35 1 26 28 1 28 30 1 29 34 1 30 32 1 31 32 1 31 33 1 33 35 1 34 36 -1', 'C30H48O3', 456.343, 'C', '1558.5', 358, '', '', '2', 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
(3424, '', 'Methyl-3b-hydroxyolean-12-en-30-oate', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@@:20]([CH3:29])([C:30](=O)O[CH3:30001])[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][CH2:1][C@@:10]45[CH3:25]', '[H][C@@]12C[C@@](C)(C(=O)OC)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)CC[C@@]45C', '[H][C@@:48]12[CH2:43][C@@:44]([CH3:28])([C:177](=O)O[CH3:9999])[CH2:31][CH2:38][C@:32]1([CH3:28])[CH2:27][CH2:26][C@:42]3([CH3:26])[C:144]2=[CH:122][CH2:23][C@@:48]5([H])[C@@:40]3([CH3:17])[CH2:33][CH2:18][C@@:55]4([H])[C@@:39]([CH3:28])([CH3:15])[C@@H:79](O)[CH2:27][CH2:39][C@@:37]45[CH3:16]', '37 41 H 16.35 -8.52 H 11.41 -12.61 H 12.70 -10.37 C:30 16.78 -3.94 C:29 18.43 -3.95 C:24 9.42 -13.42 C:23 10.90 -13.47 C:28 17.60 -6.55 C:25 11.41 -8.65 C:26 13.90 -8.65 O 7.78 -12.29 C:12 13.89 -7.26 C:2 8.97 -10.08 C:11 12.67 -7.94 C:21 18.83 -5.83 C:1 10.19 -9.36 C:22 18.83 -7.26 C:16 17.60 -9.36 C:6 12.67 -12.25 C:7 13.89 -11.54 C:15 16.35 -10.08 C:19 16.35 -5.83 C:27 15.15 -10.81 C:13 15.13 -7.94 C:3 8.97 -11.54 C:20 17.60 -5.11 C:4 10.19 -12.25 C:18 16.35 -7.26 C:17 17.60 -7.94 C:5 11.41 -11.54 C:9 12.67 -9.36 C:10 11.41 -10.08 C:8 13.89 -10.08 C:14 15.13 -9.36 O 17.37 -2.67 O 15.38 -4.03 C:30001 14.60 -2.87 28 1 -1 30 2 -2 31 3 -2 26 4 -1 26 5 -2 27 6 -1 27 7 -2 29 8 -1 32 9 -1 33 10 -1 25 11 -1 12 14 1 12 24 2 13 16 1 13 25 1 14 31 1 15 17 1 15 26 1 16 32 1 17 29 1 18 21 1 18 29 1 19 20 1 19 30 1 20 33 1 21 34 1 22 26 1 22 28 1 34 23 -2 24 28 1 24 34 1 25 27 1 27 30 1 28 29 1 30 32 1 31 32 1 31 33 1 33 34 1 4 35 2 4 36 1 36 37 1', '37 41 H 16.35 -8.52 H 11.41 -12.61 H 12.70 -10.37 C 16.78 -3.94 C 18.43 -3.95 C 9.42 -13.42 C 10.90 -13.47 C 17.60 -6.55 C 11.41 -8.65 C 13.90 -8.65 O 7.78 -12.29 C 13.89 -7.26 C 8.97 -10.08 C 12.67 -7.94 C 18.83 -5.83 C 10.19 -9.36 C 18.83 -7.26 C 17.60 -9.36 C 12.67 -12.25 C 13.89 -11.54 C 16.35 -10.08 C 16.35 -5.83 C 15.15 -10.81 C 15.13 -7.94 C 8.97 -11.54 C 17.60 -5.11 C 10.19 -12.25 C 16.35 -7.26 C 17.60 -7.94 C 11.41 -11.54 C 12.67 -9.36 C 11.41 -10.08 C 13.89 -10.08 C 15.13 -9.36 O 17.37 -2.67 O 15.38 -4.03 C 14.60 -2.87 28 1 -1 30 2 -2 31 3 -2 26 4 -1 26 5 -2 27 6 -1 27 7 -2 29 8 -1 32 9 -1 33 10 -1 25 11 -1 12 14 1 12 24 2 13 16 1 13 25 1 14 31 1 15 17 1 15 26 1 16 32 1 17 29 1 18 21 1 18 29 1 19 20 1 19 30 1 20 33 1 21 34 1 22 26 1 22 28 1 34 23 -2 24 28 1 24 34 1 25 27 1 27 30 1 28 29 1 30 32 1 31 32 1 31 33 1 33 34 1 4 35 2 4 36 1 36 37 1', '37 41 H 16.35 -8.52 H 11.41 -12.61 H 12.70 -10.37 C:177 16.78 -3.94 C:28 18.43 -3.95 C:15 9.42 -13.42 C:28 10.90 -13.47 C:28 17.60 -6.55 C:16 11.41 -8.65 C:17 13.90 -8.65 O 7.78 -12.29 C:122 13.89 -7.26 C:27 8.97 -10.08 C:23 12.67 -7.94 C:31 18.83 -5.83 C:39 10.19 -9.36 C:38 18.83 -7.26 C:27 17.60 -9.36 C:18 12.67 -12.25 C:33 13.89 -11.54 C:26 16.35 -10.08 C:43 16.35 -5.83 C:26 15.15 -10.81 C:144 15.13 -7.94 C:79 8.97 -11.54 C:44 17.60 -5.11 C:39 10.19 -12.25 C:48 16.35 -7.26 C:32 17.60 -7.94 C:55 11.41 -11.54 C:48 12.67 -9.36 C:37 11.41 -10.08 C:40 13.89 -10.08 C:42 15.13 -9.36 O 17.37 -2.67 O 15.38 -4.03 C 14.60 -2.87 28 1 -1 30 2 -2 31 3 -2 26 4 -1 26 5 -2 27 6 -1 27 7 -2 29 8 -1 32 9 -1 33 10 -1 25 11 -1 12 14 1 12 24 2 13 16 1 13 25 1 14 31 1 15 17 1 15 26 1 16 32 1 17 29 1 18 21 1 18 29 1 19 20 1 19 30 1 20 33 1 21 34 1 22 26 1 22 28 1 34 23 -2 24 28 1 24 34 1 25 27 1 27 30 1 28 29 1 30 32 1 31 32 1 31 33 1 33 34 1 4 35 2 4 36 1 36 37 1', 'C31H50O3', 470.354, 'C', '1558.7', 548, '', '', '3', 1, NULL, NULL),
(3425, 'Gypsogenin', '3b-Hydroxy-23-oxo-olean-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]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])([CH: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(=O)O)CC[C@]5(C)C2=CC[C@]4([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@]45C', '[H][C@@:42]12[CH2:47][C@@:31]([CH3:33])([CH3:24])[CH2:34][CH2:23][C@:47]1([C:180](=O)O)[CH2:24][CH2:28][C@:42]5([CH3:26])[C:145]2=[CH:122][CH2:24][C@:48]4([H])[C@@:36]3([CH3:16])[CH2:38][CH2:27][C@H:72](O)[C@@:56]([CH3:10])([CH:207]=O)[C@:48]3([H])[CH2:21][CH2:33][C@:40]45[CH3:17]', '37 41 H 15.80 -7.87 H 10.83 -11.94 H 12.12 -9.72 C:30 16.23 -3.28 C:29 17.85 -3.29 C:24 8.83 -12.77 C:23 10.32 -12.82 C:27 14.59 -10.16 C:25 10.83 -8.00 C:26 13.34 -8.00 O 7.20 -11.62 C:12 13.33 -6.60 C:11 12.09 -7.29 C:2 8.39 -9.43 C:21 18.26 -5.18 C:22 18.26 -6.60 C:16 17.03 -8.71 C:1 9.60 -8.71 C:6 12.09 -11.58 C:15 15.80 -9.43 C:7 13.33 -10.88 C:19 15.80 -5.18 C:13 14.57 -7.29 C:3 8.39 -10.88 C:20 17.03 -4.45 C:4 9.60 -11.58 C:18 15.80 -6.60 C:17 17.03 -7.29 C:5 10.83 -10.88 C:9 12.09 -8.71 C:14 14.57 -8.71 C:10 10.83 -9.43 C:8 13.33 -9.43 C:28 18.25 -7.98 O 18.25 -9.38 O 19.45 -7.27 O 11.72 -12.85 27 1 -1 29 2 -2 30 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 31 8 -2 32 9 -1 33 10 -1 24 11 -1 12 13 1 12 23 2 13 30 1 14 18 1 14 24 1 15 16 1 15 25 1 16 28 1 17 20 1 17 28 1 18 32 1 19 21 1 19 29 1 20 31 1 21 33 1 22 25 1 22 27 1 23 27 1 23 31 1 24 26 1 26 29 1 27 28 1 29 32 1 30 32 1 30 33 1 31 33 1 28 34 -1 34 35 2 34 36 1 7 37 2', '37 41 H 15.80 -7.87 H 10.83 -11.94 H 12.12 -9.72 C 16.23 -3.28 C 17.85 -3.29 C 8.83 -12.77 C 10.32 -12.82 C 14.59 -10.16 C 10.83 -8.00 C 13.34 -8.00 O 7.20 -11.62 C 13.33 -6.60 C 12.09 -7.29 C 8.39 -9.43 C 18.26 -5.18 C 18.26 -6.60 C 17.03 -8.71 C 9.60 -8.71 C 12.09 -11.58 C 15.80 -9.43 C 13.33 -10.88 C 15.80 -5.18 C 14.57 -7.29 C 8.39 -10.88 C 17.03 -4.45 C 9.60 -11.58 C 15.80 -6.60 C 17.03 -7.29 C 10.83 -10.88 C 12.09 -8.71 C 14.57 -8.71 C 10.83 -9.43 C 13.33 -9.43 C 18.25 -7.98 O 18.25 -9.38 O 19.45 -7.27 O 11.72 -12.85 27 1 -1 29 2 -2 30 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 31 8 -2 32 9 -1 33 10 -1 24 11 -1 12 13 1 12 23 2 13 30 1 14 18 1 14 24 1 15 16 1 15 25 1 16 28 1 17 20 1 17 28 1 18 32 1 19 21 1 19 29 1 20 31 1 21 33 1 22 25 1 22 27 1 23 27 1 23 31 1 24 26 1 26 29 1 27 28 1 29 32 1 30 32 1 30 33 1 31 33 1 28 34 -1 34 35 2 34 36 1 7 37 2', '37 41 H 15.80 -7.87 H 10.83 -11.94 H 12.12 -9.72 C:24 16.23 -3.28 C:33 17.85 -3.29 C:10 8.83 -12.77 C:207 10.32 -12.82 C:26 14.59 -10.16 C:16 10.83 -8.00 C:17 13.34 -8.00 O 7.20 -11.62 C:122 13.33 -6.60 C:24 12.09 -7.29 C:27 8.39 -9.43 C:34 18.26 -5.18 C:23 18.26 -6.60 C:24 17.03 -8.71 C:38 9.60 -8.71 C:21 12.09 -11.58 C:28 15.80 -9.43 C:33 13.33 -10.88 C:47 15.80 -5.18 C:145 14.57 -7.29 C:72 8.39 -10.88 C:31 17.03 -4.45 C:56 9.60 -11.58 C:42 15.80 -6.60 C:47 17.03 -7.29 C:48 10.83 -10.88 C:48 12.09 -8.71 C:42 14.57 -8.71 C:36 10.83 -9.43 C:40 13.33 -9.43 C:180 18.25 -7.98 O 18.25 -9.38 O 19.45 -7.27 O 11.72 -12.85 27 1 -1 29 2 -2 30 3 -2 25 4 -1 25 5 -2 26 6 -1 26 7 -2 31 8 -2 32 9 -1 33 10 -1 24 11 -1 12 13 1 12 23 2 13 30 1 14 18 1 14 24 1 15 16 1 15 25 1 16 28 1 17 20 1 17 28 1 18 32 1 19 21 1 19 29 1 20 31 1 21 33 1 22 25 1 22 27 1 23 27 1 23 31 1 24 26 1 26 29 1 27 28 1 29 32 1 30 32 1 30 33 1 31 33 1 28 34 -1 34 35 2 34 36 1 7 37 2', 'C30H46O4', 470.342, 'P', '1558.9', 1648, '', '', '3', 1, NULL, NULL),
(3426, '', '3a-Hydroxy-olean-12-en-27,29-dioic 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]5([C:27](=O)O)[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(=O)O)CC[C@]1(C)CC[C@]5(C(=O)O)C2=CC[C@]4([H])[C@@]3(C)CC[C@@H](O)[C@@](C)(C)[C@]3([H])CC[C@]45C', '[H][C@@:46]12[CH2:38][C@:42]([CH3:19])([C:183](=O)O)[CH2:27][CH2:35][C@:33]1([CH3:28])[CH2:25][CH2:22][C@:56]5([C:186](=O)O)[C:136]2=[CH:127][CH2:23][C@:48]4([H])[C@@:37]3([CH3:16])[CH2:36][CH2:27][C@@H:76](O)[C@@:40]([CH3:22])([CH3:28])[C@:49]3([H])[CH2:18][CH2:33][C@:37]45[CH3:18]', '38 42 H 15.85 -8.51 H 10.91 -12.61 H 12.20 -10.37 C:29 17.93 -3.94 C:30 16.28 -3.93 C:23 10.40 -13.47 C:24 8.92 -13.42 C:25 10.91 -8.64 C:26 13.40 -8.64 O 13.91 -11.99 O 15.95 -11.33 O 7.29 -12.29 C:12 13.39 -7.25 C:2 8.48 -10.08 C:11 12.17 -7.94 C:21 18.33 -5.82 C:1 9.69 -9.36 C:6 12.17 -12.25 C:7 13.39 -11.54 C:22 18.33 -7.25 C:16 17.10 -9.36 C:15 15.85 -10.08 C:19 15.85 -5.82 C:27 14.65 -10.81 C:13 14.63 -7.94 C:3 8.48 -11.54 C:20 17.10 -5.10 C:4 9.69 -12.25 C:18 15.85 -7.25 C:5 10.91 -11.54 C:9 12.17 -9.36 C:10 10.91 -10.08 C:8 13.39 -10.08 C:17 17.10 -7.94 C:14 14.63 -9.36 C:28 17.10 -6.54 O 19.32 -4.08 O 17.37 -2.66 29 1 -1 30 2 -2 31 3 -2 27 4 -2 27 5 -1 28 6 -2 28 7 -1 32 8 -1 33 9 -1 10 24 2 11 24 1 26 12 -2 13 15 1 13 25 2 14 17 1 14 26 1 15 31 1 16 20 1 16 27 1 17 32 1 18 19 1 18 30 1 19 33 1 20 34 1 21 22 1 21 34 1 22 35 1 23 27 1 23 29 1 35 24 -2 25 29 1 25 35 1 26 28 1 28 30 1 29 34 1 30 32 1 31 32 1 31 33 1 33 35 1 34 36 -1 4 37 1 4 38 2', '38 42 H 15.85 -8.51 H 10.91 -12.61 H 12.20 -10.37 C 17.93 -3.94 C 16.28 -3.93 C 10.40 -13.47 C 8.92 -13.42 C 10.91 -8.64 C 13.40 -8.64 O 13.91 -11.99 O 15.95 -11.33 O 7.29 -12.29 C 13.39 -7.25 C 8.48 -10.08 C 12.17 -7.94 C 18.33 -5.82 C 9.69 -9.36 C 12.17 -12.25 C 13.39 -11.54 C 18.33 -7.25 C 17.10 -9.36 C 15.85 -10.08 C 15.85 -5.82 C 14.65 -10.81 C 14.63 -7.94 C 8.48 -11.54 C 17.10 -5.10 C 9.69 -12.25 C 15.85 -7.25 C 10.91 -11.54 C 12.17 -9.36 C 10.91 -10.08 C 13.39 -10.08 C 17.10 -7.94 C 14.63 -9.36 C 17.10 -6.54 O 19.32 -4.08 O 17.37 -2.66 29 1 -1 30 2 -2 31 3 -2 27 4 -2 27 5 -1 28 6 -2 28 7 -1 32 8 -1 33 9 -1 10 24 2 11 24 1 26 12 -2 13 15 1 13 25 2 14 17 1 14 26 1 15 31 1 16 20 1 16 27 1 17 32 1 18 19 1 18 30 1 19 33 1 20 34 1 21 22 1 21 34 1 22 35 1 23 27 1 23 29 1 35 24 -2 25 29 1 25 35 1 26 28 1 28 30 1 29 34 1 30 32 1 31 32 1 31 33 1 33 35 1 34 36 -1 4 37 1 4 38 2', '38 42 H 15.85 -8.51 H 10.91 -12.61 H 12.20 -10.37 C:183 17.93 -3.94 C:19 16.28 -3.93 C:28 10.40 -13.47 C:22 8.92 -13.42 C:16 10.91 -8.64 C:18 13.40 -8.64 O 13.91 -11.99 O 15.95 -11.33 O 7.29 -12.29 C:127 13.39 -7.25 C:27 8.48 -10.08 C:23 12.17 -7.94 C:27 18.33 -5.82 C:36 9.69 -9.36 C:18 12.17 -12.25 C:33 13.39 -11.54 C:35 18.33 -7.25 C:25 17.10 -9.36 C:22 15.85 -10.08 C:38 15.85 -5.82 C:186 14.65 -10.81 C:136 14.63 -7.94 C:76 8.48 -11.54 C:42 17.10 -5.10 C:40 9.69 -12.25 C:46 15.85 -7.25 C:49 10.91 -11.54 C:48 12.17 -9.36 C:37 10.91 -10.08 C:37 13.39 -10.08 C:33 17.10 -7.94 C:56 14.63 -9.36 C:28 17.10 -6.54 O 19.32 -4.08 O 17.37 -2.66 29 1 -1 30 2 -2 31 3 -2 27 4 -2 27 5 -1 28 6 -2 28 7 -1 32 8 -1 33 9 -1 10 24 2 11 24 1 26 12 -2 13 15 1 13 25 2 14 17 1 14 26 1 15 31 1 16 20 1 16 27 1 17 32 1 18 19 1 18 30 1 19 33 1 20 34 1 21 22 1 21 34 1 22 35 1 23 27 1 23 29 1 35 24 -2 25 29 1 25 35 1 26 28 1 28 30 1 29 34 1 30 32 1 31 32 1 31 33 1 33 35 1 34 36 -1 4 37 1 4 38 2', 'C30H46O5', 486.342, 'C', '1558.11', 358, '', '', '3', 1, NULL, NULL),
(3427, 'Gypsogenic acid', '3b-Hydroxy-olean-12-en-23,28-dioic acid', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([CH3:29])[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])([C:23](=O)O)[C@:5]3([H])[CH2:6][CH2:7][C@:8]45[CH3:26]', '[H][C@@]12C[C@](C)(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(=O)O)[C@]3([H])CC[C@]45C', '[H][C@@:41]12[CH2:45][C@:30]([CH3:22])([CH3:32])[CH2:33][CH2:32][C@:45]1([C:179](=O)O)[CH2:22][CH2:27][C@:41]5([CH3:25])[C:143]2=[CH:122][CH2:22][C@:47]4([H])[C@@:35]3([CH3:15])[CH2:38][CH2:26][C@H:74](O)[C@@:53]([CH3:11])([C:179](=O)O)[C@:51]3([H])[CH2:20][CH2:32][C@:39]45[CH3:16]', '38 42 H 15.79 -7.28 H 12.14 -9.13 H 10.85 -11.37 C:29 17.87 -2.70 C:30 16.22 -2.69 C:27 14.59 -9.57 C:25 10.85 -7.41 C:26 13.34 -7.41 C:24 8.86 -12.18 O 9.65 -13.45 O 18.26 -8.79 O 11.74 -12.24 O 19.45 -6.68 O 7.23 -11.05 C:12 13.33 -6.01 C:2 8.42 -8.84 C:11 12.11 -6.70 C:21 18.27 -4.58 C:1 9.63 -8.12 C:6 12.11 -11.01 C:15 15.79 -8.84 C:7 13.33 -10.30 C:22 18.27 -6.01 C:16 17.04 -8.12 C:19 15.79 -4.58 C:23 10.34 -12.23 C:28 18.26 -7.39 C:13 14.57 -6.70 C:3 8.42 -10.30 C:20 17.04 -3.86 C:18 15.79 -6.01 C:9 12.11 -8.12 C:5 10.85 -10.30 C:14 14.57 -8.12 C:10 10.85 -8.84 C:8 13.33 -8.84 C:4 9.63 -11.01 C:17 17.04 -6.70 31 1 -1 32 2 -2 33 3 -2 30 4 -2 30 5 -1 34 6 -2 35 7 -1 36 8 -1 37 9 -1 10 26 2 11 27 2 12 26 1 13 27 1 29 14 -1 15 17 1 15 28 2 16 19 1 16 29 1 17 32 1 18 23 1 18 30 1 19 35 1 20 22 1 20 33 1 21 24 1 21 34 1 22 36 1 23 38 1 24 38 1 25 30 1 25 31 1 37 26 -2 38 27 -1 28 31 1 28 34 1 29 37 1 31 38 1 32 35 1 32 36 1 33 35 1 33 37 1 34 36 1', '38 42 H 15.79 -7.28 H 12.14 -9.13 H 10.85 -11.37 C 17.87 -2.70 C 16.22 -2.69 C 14.59 -9.57 C 10.85 -7.41 C 13.34 -7.41 C 8.86 -12.18 O 9.65 -13.45 O 18.26 -8.79 O 11.74 -12.24 O 19.45 -6.68 O 7.23 -11.05 C 13.33 -6.01 C 8.42 -8.84 C 12.11 -6.70 C 18.27 -4.58 C 9.63 -8.12 C 12.11 -11.01 C 15.79 -8.84 C 13.33 -10.30 C 18.27 -6.01 C 17.04 -8.12 C 15.79 -4.58 C 10.34 -12.23 C 18.26 -7.39 C 14.57 -6.70 C 8.42 -10.30 C 17.04 -3.86 C 15.79 -6.01 C 12.11 -8.12 C 10.85 -10.30 C 14.57 -8.12 C 10.85 -8.84 C 13.33 -8.84 C 9.63 -11.01 C 17.04 -6.70 31 1 -1 32 2 -2 33 3 -2 30 4 -2 30 5 -1 34 6 -2 35 7 -1 36 8 -1 37 9 -1 10 26 2 11 27 2 12 26 1 13 27 1 29 14 -1 15 17 1 15 28 2 16 19 1 16 29 1 17 32 1 18 23 1 18 30 1 19 35 1 20 22 1 20 33 1 21 24 1 21 34 1 22 36 1 23 38 1 24 38 1 25 30 1 25 31 1 37 26 -2 38 27 -1 28 31 1 28 34 1 29 37 1 31 38 1 32 35 1 32 36 1 33 35 1 33 37 1 34 36 1', '38 42 H 15.79 -7.28 H 12.14 -9.13 H 10.85 -11.37 C:32 17.87 -2.70 C:22 16.22 -2.69 C:25 14.59 -9.57 C:15 10.85 -7.41 C:16 13.34 -7.41 C:11 8.86 -12.18 O 9.65 -13.45 O 18.26 -8.79 O 11.74 -12.24 O 19.45 -6.68 O 7.23 -11.05 C:122 13.33 -6.01 C:26 8.42 -8.84 C:22 12.11 -6.70 C:33 18.27 -4.58 C:38 9.63 -8.12 C:20 12.11 -11.01 C:27 15.79 -8.84 C:32 13.33 -10.30 C:32 18.27 -6.01 C:22 17.04 -8.12 C:45 15.79 -4.58 C:179 10.34 -12.23 C:179 18.26 -7.39 C:143 14.57 -6.70 C:74 8.42 -10.30 C:30 17.04 -3.86 C:41 15.79 -6.01 C:47 12.11 -8.12 C:51 10.85 -10.30 C:41 14.57 -8.12 C:35 10.85 -8.84 C:39 13.33 -8.84 C:53 9.63 -11.01 C:45 17.04 -6.70 31 1 -1 32 2 -2 33 3 -2 30 4 -2 30 5 -1 34 6 -2 35 7 -1 36 8 -1 37 9 -1 10 26 2 11 27 2 12 26 1 13 27 1 29 14 -1 15 17 1 15 28 2 16 19 1 16 29 1 17 32 1 18 23 1 18 30 1 19 35 1 20 22 1 20 33 1 21 24 1 21 34 1 22 36 1 23 38 1 24 38 1 25 30 1 25 31 1 37 26 -2 38 27 -1 28 31 1 28 34 1 29 37 1 31 38 1 32 35 1 32 36 1 33 35 1 33 37 1 34 36 1', 'C30H46O5', 486.342, 'P', '1558.12', 878, '', '', '3', 1, NULL, NULL),
(3428, 'Cincholic acid', '3b-Hydroxy-olean-12-en-27,28-dioic 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]5([C:27](=O)O)[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(=O)O)CC[C@]5(C(=O)O)C2=CC[C@]4([H])[C@@]3(C)CC[C@H](O)[C@](C)(C)[C@]3([H])CC[C@]45C', '[H][C@@:44]12[CH2:44][C@@:31]([CH3:33])([CH3:24])[CH2:34][CH2:33][C@:48]1([C:180](=O)O)[CH2:25][CH2:28][C@:57]5([C:179](=O)O)[C:138]2=[CH:126][CH2:23][C@:48]4([H])[C@@:37]3([CH3:16])[CH2:39][CH2:25][C@H:78](O)[C@:39]([CH3:29])([CH3:17])[C@:56]3([H])[CH2:19][CH2:37][C@:40]45[CH3:19]', '38 42 H 15.79 -7.90 H 12.14 -9.75 H 10.85 -11.99 C:30 16.22 -3.31 C:29 17.87 -3.32 C:27 14.59 -10.19 C:25 10.85 -8.03 C:26 13.34 -8.03 C:24 8.86 -12.80 O 18.26 -9.41 O 19.45 -7.30 O 7.23 -11.67 C:12 13.33 -6.63 C:2 8.42 -9.46 C:11 12.11 -7.32 C:21 18.27 -5.20 C:1 9.63 -8.74 C:6 12.11 -11.63 C:15 15.79 -9.46 C:7 13.33 -10.92 C:22 18.27 -6.63 C:16 17.04 -8.74 C:19 15.79 -5.20 C:23 10.34 -12.85 C:28 18.26 -8.01 C:13 14.57 -7.32 C:3 8.42 -10.92 C:20 17.04 -4.48 C:18 15.79 -6.63 C:9 12.11 -8.74 C:5 10.85 -10.92 C:14 14.57 -8.74 C:10 10.85 -9.46 C:8 13.33 -9.46 C:4 9.63 -11.63 C:17 17.04 -7.32 O 13.85 -11.37 O 15.89 -10.71 29 1 -1 30 2 -2 31 3 -2 28 4 -1 28 5 -2 32 6 -2 33 7 -1 34 8 -1 35 9 -1 10 25 2 11 25 1 27 12 -1 13 15 1 13 26 2 14 17 1 14 27 1 15 30 1 16 21 1 16 28 1 17 33 1 18 20 1 18 31 1 19 22 1 19 32 1 20 34 1 21 36 1 22 36 1 23 28 1 23 29 1 35 24 -2 36 25 -1 26 29 1 26 32 1 27 35 1 29 36 1 30 33 1 30 34 1 31 33 1 31 35 1 32 34 1 6 37 2 6 38 1', '38 42 H 15.79 -7.90 H 12.14 -9.75 H 10.85 -11.99 C 16.22 -3.31 C 17.87 -3.32 C 14.59 -10.19 C 10.85 -8.03 C 13.34 -8.03 C 8.86 -12.80 O 18.26 -9.41 O 19.45 -7.30 O 7.23 -11.67 C 13.33 -6.63 C 8.42 -9.46 C 12.11 -7.32 C 18.27 -5.20 C 9.63 -8.74 C 12.11 -11.63 C 15.79 -9.46 C 13.33 -10.92 C 18.27 -6.63 C 17.04 -8.74 C 15.79 -5.20 C 10.34 -12.85 C 18.26 -8.01 C 14.57 -7.32 C 8.42 -10.92 C 17.04 -4.48 C 15.79 -6.63 C 12.11 -8.74 C 10.85 -10.92 C 14.57 -8.74 C 10.85 -9.46 C 13.33 -9.46 C 9.63 -11.63 C 17.04 -7.32 O 13.85 -11.37 O 15.89 -10.71 29 1 -1 30 2 -2 31 3 -2 28 4 -1 28 5 -2 32 6 -2 33 7 -1 34 8 -1 35 9 -1 10 25 2 11 25 1 27 12 -1 13 15 1 13 26 2 14 17 1 14 27 1 15 30 1 16 21 1 16 28 1 17 33 1 18 20 1 18 31 1 19 22 1 19 32 1 20 34 1 21 36 1 22 36 1 23 28 1 23 29 1 35 24 -2 36 25 -1 26 29 1 26 32 1 27 35 1 29 36 1 30 33 1 30 34 1 31 33 1 31 35 1 32 34 1 6 37 2 6 38 1', '38 42 H 15.79 -7.90 H 12.14 -9.75 H 10.85 -11.99 C:24 16.22 -3.31 C:33 17.87 -3.32 C:179 14.59 -10.19 C:16 10.85 -8.03 C:19 13.34 -8.03 C:17 8.86 -12.80 O 18.26 -9.41 O 19.45 -7.30 O 7.23 -11.67 C:126 13.33 -6.63 C:25 8.42 -9.46 C:23 12.11 -7.32 C:34 18.27 -5.20 C:39 9.63 -8.74 C:19 12.11 -11.63 C:28 15.79 -9.46 C:37 13.33 -10.92 C:33 18.27 -6.63 C:25 17.04 -8.74 C:44 15.79 -5.20 C:29 10.34 -12.85 C:180 18.26 -8.01 C:138 14.57 -7.32 C:78 8.42 -10.92 C:31 17.04 -4.48 C:44 15.79 -6.63 C:48 12.11 -8.74 C:56 10.85 -10.92 C:57 14.57 -8.74 C:37 10.85 -9.46 C:40 13.33 -9.46 C:39 9.63 -11.63 C:48 17.04 -7.32 O 13.85 -11.37 O 15.89 -10.71 29 1 -1 30 2 -2 31 3 -2 28 4 -1 28 5 -2 32 6 -2 33 7 -1 34 8 -1 35 9 -1 10 25 2 11 25 1 27 12 -1 13 15 1 13 26 2 14 17 1 14 27 1 15 30 1 16 21 1 16 28 1 17 33 1 18 20 1 18 31 1 19 22 1 19 32 1 20 34 1 21 36 1 22 36 1 23 28 1 23 29 1 35 24 -2 36 25 -1 26 29 1 26 32 1 27 35 1 29 36 1 30 33 1 30 34 1 31 33 1 31 35 1 32 34 1 6 37 2 6 38 1', 'C30H46O5', 486.342, 'C', '1558.13', 1946, '', '', '3', 1, NULL, NULL),
(3429, 'Serratagenic acid', '3b-Hydroxy-olean-12-en-28,30-dioic 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([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])([CH3:24])[C@:5]3([H])[CH2:6][CH2:7][C@:8]45[CH3:26]', '[H][C@@]12C[C@](C)(C(=O)O)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@@:41]12[CH2:41][C@:42]([CH3:20])([C:181](=O)O)[CH2:29][CH2:32][C@:47]1([C:180](=O)O)[CH2:24][CH2:28][C@:43]5([CH3:26])[C:144]2=[CH:122][CH2:24][C@:48]4([H])[C@@:37]3([CH3:16])[CH2:39][CH2:28][C@H:78](O)[C@:39]([CH3:28])([CH3:17])[C@:56]3([H])[CH2:19][CH2:33][C@:40]45[CH3:17]', '38 42 H 15.80 -8.54 H 10.83 -12.61 H 12.12 -10.39 C:29 17.85 -3.96 C:30 16.23 -3.95 C:24 8.83 -13.44 C:27 14.59 -10.83 C:25 10.83 -8.67 C:26 13.34 -8.67 O 18.25 -10.05 O 19.45 -7.94 O 7.20 -12.29 C:23 10.32 -13.49 C:12 13.33 -7.27 C:2 8.39 -10.10 C:11 12.09 -7.96 C:21 18.26 -5.85 C:1 9.60 -9.38 C:6 12.09 -12.25 C:15 15.80 -10.10 C:7 13.33 -11.55 C:22 18.26 -7.27 C:16 17.03 -9.38 C:19 15.80 -5.85 C:28 18.25 -8.65 C:13 14.57 -7.96 C:3 8.39 -11.55 C:20 17.03 -5.12 C:18 15.80 -7.27 C:5 10.83 -11.55 C:9 12.09 -9.38 C:4 9.60 -12.25 C:14 14.57 -9.38 C:10 10.83 -10.10 C:8 13.33 -10.10 C:17 17.03 -7.96 O 19.24 -4.09 O 17.28 -2.68 29 1 -1 30 2 -2 31 3 -2 28 4 -2 28 5 -1 32 6 -1 33 7 -2 34 8 -1 35 9 -1 10 25 2 11 25 1 27 12 -1 32 13 -2 14 16 1 14 26 2 15 18 1 15 27 1 16 31 1 17 22 1 17 28 1 18 34 1 19 21 1 19 30 1 20 23 1 20 33 1 21 35 1 22 36 1 23 36 1 24 28 1 24 29 1 36 25 -1 26 29 1 26 33 1 27 32 1 29 36 1 30 32 1 30 34 1 31 34 1 31 35 1 33 35 1 4 37 1 4 38 2', '38 42 H 15.80 -8.54 H 10.83 -12.61 H 12.12 -10.39 C 17.85 -3.96 C 16.23 -3.95 C 8.83 -13.44 C 14.59 -10.83 C 10.83 -8.67 C 13.34 -8.67 O 18.25 -10.05 O 19.45 -7.94 O 7.20 -12.29 C 10.32 -13.49 C 13.33 -7.27 C 8.39 -10.10 C 12.09 -7.96 C 18.26 -5.85 C 9.60 -9.38 C 12.09 -12.25 C 15.80 -10.10 C 13.33 -11.55 C 18.26 -7.27 C 17.03 -9.38 C 15.80 -5.85 C 18.25 -8.65 C 14.57 -7.96 C 8.39 -11.55 C 17.03 -5.12 C 15.80 -7.27 C 10.83 -11.55 C 12.09 -9.38 C 9.60 -12.25 C 14.57 -9.38 C 10.83 -10.10 C 13.33 -10.10 C 17.03 -7.96 O 19.24 -4.09 O 17.28 -2.68 29 1 -1 30 2 -2 31 3 -2 28 4 -2 28 5 -1 32 6 -1 33 7 -2 34 8 -1 35 9 -1 10 25 2 11 25 1 27 12 -1 32 13 -2 14 16 1 14 26 2 15 18 1 15 27 1 16 31 1 17 22 1 17 28 1 18 34 1 19 21 1 19 30 1 20 23 1 20 33 1 21 35 1 22 36 1 23 36 1 24 28 1 24 29 1 36 25 -1 26 29 1 26 33 1 27 32 1 29 36 1 30 32 1 30 34 1 31 34 1 31 35 1 33 35 1 4 37 1 4 38 2', '38 42 H 15.80 -8.54 H 10.83 -12.61 H 12.12 -10.39 C:181 17.85 -3.96 C:20 16.23 -3.95 C:17 8.83 -13.44 C:26 14.59 -10.83 C:16 10.83 -8.67 C:17 13.34 -8.67 O 18.25 -10.05 O 19.45 -7.94 O 7.20 -12.29 C:28 10.32 -13.49 C:122 13.33 -7.27 C:28 8.39 -10.10 C:24 12.09 -7.96 C:29 18.26 -5.85 C:39 9.60 -9.38 C:19 12.09 -12.25 C:28 15.80 -10.10 C:33 13.33 -11.55 C:32 18.26 -7.27 C:24 17.03 -9.38 C:41 15.80 -5.85 C:180 18.25 -8.65 C:144 14.57 -7.96 C:78 8.39 -11.55 C:42 17.03 -5.12 C:41 15.80 -7.27 C:56 10.83 -11.55 C:48 12.09 -9.38 C:39 9.60 -12.25 C:43 14.57 -9.38 C:37 10.83 -10.10 C:40 13.33 -10.10 C:47 17.03 -7.96 O 19.24 -4.09 O 17.28 -2.68 29 1 -1 30 2 -2 31 3 -2 28 4 -2 28 5 -1 32 6 -1 33 7 -2 34 8 -1 35 9 -1 10 25 2 11 25 1 27 12 -1 32 13 -2 14 16 1 14 26 2 15 18 1 15 27 1 16 31 1 17 22 1 17 28 1 18 34 1 19 21 1 19 30 1 20 23 1 20 33 1 21 35 1 22 36 1 23 36 1 24 28 1 24 29 1 36 25 -1 26 29 1 26 33 1 27 32 1 29 36 1 30 32 1 30 34 1 31 34 1 31 35 1 33 35 1 4 37 1 4 38 2', 'C30H46O5', 486.342, 'P', '1558.14', 1089, '', '', '3', 1, NULL, NULL),
(3430, 'Methylserjanate', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@@:20]([CH3:29])([C:30](=O)O[CH3:30001])[CH2:21][CH2:22][C@:17]1([C:28](=O)O[CH3:28001])[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][CH2:1][C@@:10]45[CH3:25]', '[H][C@@]12C[C@@](C)(C(=O)OC)CC[C@]1(C(=O)OC)CC[C@]3(C)C2=CC[C@@]5([H])[C@@]3(C)CC[C@@]4([H])[C@@](C)(C)[C@@H](O)CC[C@@]45C', '[H][C@@:43]12[CH2:42][C@@:44]([CH3:28])([C:177](=O)O[CH3:9999])[CH2:30][CH2:33][C@:46]1([C:176](=O)O[CH3:9999])[CH2:23][CH2:28][C@:41]3([CH3:26])[C:143]2=[CH:123][CH2:23][C@@:48]5([H])[C@@:39]3([CH3:17])[CH2:33][CH2:18][C@@:55]4([H])[C@@:39]([CH3:28])([CH3:16])[C@@H:79](O)[CH2:27][CH2:38][C@@:37]45[CH3:15]', '40 44 H 15.18 -8.54 H 10.21 -12.61 H 11.50 -10.39 C:28001 20.05 -8.63 C:24 8.21 -13.44 C:23 9.70 -13.49 C:30 15.61 -3.95 C:27 13.98 -10.83 C:26 12.73 -8.67 C:25 10.21 -8.67 O 17.63 -10.05 O 6.58 -12.29 C:12 12.72 -7.27 C:2 7.77 -10.10 C:11 11.47 -7.96 C:1 8.98 -9.38 C:21 17.64 -5.85 C:15 15.18 -10.10 C:6 11.47 -12.25 C:7 12.72 -11.55 C:22 17.64 -7.27 C:16 16.41 -9.38 C:19 15.18 -5.85 O 18.83 -7.94 C:29 17.23 -3.96 C:28 17.63 -8.65 C:13 13.96 -7.96 C:3 7.77 -11.55 C:4 8.98 -12.25 C:20 16.41 -5.12 C:18 15.18 -7.27 C:14 13.96 -9.38 C:5 10.21 -11.55 C:9 11.47 -9.38 C:8 12.72 -10.10 C:10 10.21 -10.10 C:17 16.41 -7.96 O 16.22 -2.69 O 14.22 -4.04 C:30001 13.44 -2.88 31 1 -1 33 2 -2 34 3 -2 4 24 1 29 5 -1 29 6 -2 30 7 -1 32 8 -2 35 9 -1 36 10 -1 11 26 2 28 12 -1 13 15 1 13 27 2 14 16 1 14 28 1 15 34 1 16 36 1 17 21 1 17 30 1 18 22 1 18 32 1 19 20 1 19 33 1 20 35 1 21 37 1 22 37 1 23 30 1 23 31 1 24 26 1 30 25 -2 37 26 -1 27 31 1 27 32 1 28 29 1 29 33 1 31 37 1 32 35 1 33 36 1 34 35 1 34 36 1 7 38 2 7 39 1 39 40 1', '40 44 H 15.18 -8.54 H 10.21 -12.61 H 11.50 -10.39 C 20.05 -8.63 C 8.21 -13.44 C 9.70 -13.49 C 15.61 -3.95 C 13.98 -10.83 C 12.73 -8.67 C 10.21 -8.67 O 17.63 -10.05 O 6.58 -12.29 C 12.72 -7.27 C 7.77 -10.10 C 11.47 -7.96 C 8.98 -9.38 C 17.64 -5.85 C 15.18 -10.10 C 11.47 -12.25 C 12.72 -11.55 C 17.64 -7.27 C 16.41 -9.38 C 15.18 -5.85 O 18.83 -7.94 C 17.23 -3.96 C 17.63 -8.65 C 13.96 -7.96 C 7.77 -11.55 C 8.98 -12.25 C 16.41 -5.12 C 15.18 -7.27 C 13.96 -9.38 C 10.21 -11.55 C 11.47 -9.38 C 12.72 -10.10 C 10.21 -10.10 C 16.41 -7.96 O 16.22 -2.69 O 14.22 -4.04 C 13.44 -2.88 31 1 -1 33 2 -2 34 3 -2 4 24 1 29 5 -1 29 6 -2 30 7 -1 32 8 -2 35 9 -1 36 10 -1 11 26 2 28 12 -1 13 15 1 13 27 2 14 16 1 14 28 1 15 34 1 16 36 1 17 21 1 17 30 1 18 22 1 18 32 1 19 20 1 19 33 1 20 35 1 21 37 1 22 37 1 23 30 1 23 31 1 24 26 1 30 25 -2 37 26 -1 27 31 1 27 32 1 28 29 1 29 33 1 31 37 1 32 35 1 33 36 1 34 35 1 34 36 1 7 38 2 7 39 1 39 40 1', '40 44 H 15.18 -8.54 H 10.21 -12.61 H 11.50 -10.39 C 20.05 -8.63 C:16 8.21 -13.44 C:28 9.70 -13.49 C:177 15.61 -3.95 C:26 13.98 -10.83 C:17 12.73 -8.67 C:15 10.21 -8.67 O 17.63 -10.05 O 6.58 -12.29 C:123 12.72 -7.27 C:27 7.77 -10.10 C:23 11.47 -7.96 C:38 8.98 -9.38 C:30 17.64 -5.85 C:28 15.18 -10.10 C:18 11.47 -12.25 C:33 12.72 -11.55 C:33 17.64 -7.27 C:23 16.41 -9.38 C:42 15.18 -5.85 O 18.83 -7.94 C:28 17.23 -3.96 C:176 17.63 -8.65 C:143 13.96 -7.96 C:79 7.77 -11.55 C:39 8.98 -12.25 C:44 16.41 -5.12 C:43 15.18 -7.27 C:41 13.96 -9.38 C:55 10.21 -11.55 C:48 11.47 -9.38 C:39 12.72 -10.10 C:37 10.21 -10.10 C:46 16.41 -7.96 O 16.22 -2.69 O 14.22 -4.04 C 13.44 -2.88 31 1 -1 33 2 -2 34 3 -2 4 24 1 29 5 -1 29 6 -2 30 7 -1 32 8 -2 35 9 -1 36 10 -1 11 26 2 28 12 -1 13 15 1 13 27 2 14 16 1 14 28 1 15 34 1 16 36 1 17 21 1 17 30 1 18 22 1 18 32 1 19 20 1 19 33 1 20 35 1 21 37 1 22 37 1 23 30 1 23 31 1 24 26 1 30 25 -2 37 26 -1 27 31 1 27 32 1 28 29 1 29 33 1 31 37 1 32 35 1 33 36 1 34 35 1 34 36 1 7 38 2 7 39 1 39 40 1', 'C32H50O5', 514.363, 'C', '1558.15', 95, '', '', '3', 1, NULL, NULL),
(3431, '', '', '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]4([CH3:27])[C:13]2=[CH:12][C@@H:11](O)[C@:9]5([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)CC[C@]1(C)CC[C@]4(C)C2=C[C@@H](O)[C@]5([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@:32]1([CH3:29])[CH2:27][CH2:26][C@:42]4([CH3:25])[C:153]2=[CH:121][C@@H:82](O)[C@:50]5([H])[C@@:38]3([CH3:18])[CH2:40][CH2:27][C@H:79](O)[C@@:39]([CH3:16])([CH3:28])[C@:55]3([H])[CH2:18][CH2:33][C@@:43]45[CH3:17]', '35 39 H 16.37 -7.85 H 12.71 -9.70 H 11.42 -11.94 C:30 16.79 -3.28 C:27 15.17 -10.14 C:23 10.91 -12.80 C:28 17.62 -5.87 C:26 13.91 -7.98 C:25 11.42 -7.98 O 7.78 -11.62 C:12 13.90 -6.59 C:24 9.42 -12.75 C:2 8.97 -9.41 C:11 12.68 -7.27 C:1 10.20 -8.69 C:15 16.37 -9.41 C:6 12.68 -11.58 C:16 17.62 -8.69 C:7 13.90 -10.87 C:19 16.37 -5.16 C:29 18.44 -3.29 C:13 15.15 -7.27 C:3 8.97 -10.87 C:21 18.84 -5.16 C:22 18.84 -6.59 C:18 16.37 -6.59 C:20 17.62 -4.45 C:14 15.15 -8.69 C:9 12.68 -8.69 C:5 11.42 -10.87 C:4 10.20 -11.58 C:17 17.62 -7.27 C:8 13.90 -9.41 C:10 11.42 -9.41 O 11.48 -6.55 26 1 -1 29 2 -2 30 3 -2 27 4 -1 28 5 -2 31 6 -2 32 7 -1 33 8 -1 34 9 -1 23 10 -1 11 14 1 11 22 2 31 12 -1 13 15 1 13 23 1 14 29 1 15 34 1 16 18 1 16 28 1 17 19 1 17 30 1 18 32 1 19 33 1 20 26 1 20 27 1 27 21 -2 22 26 1 22 28 1 23 31 1 24 25 1 24 27 1 25 32 1 26 32 1 28 33 1 29 33 1 29 34 1 30 31 1 30 34 1 14 35 -2', '35 39 H 16.37 -7.85 H 12.71 -9.70 H 11.42 -11.94 C 16.79 -3.28 C 15.17 -10.14 C 10.91 -12.80 C 17.62 -5.87 C 13.91 -7.98 C 11.42 -7.98 O 7.78 -11.62 C 13.90 -6.59 C 9.42 -12.75 C 8.97 -9.41 C 12.68 -7.27 C 10.20 -8.69 C 16.37 -9.41 C 12.68 -11.58 C 17.62 -8.69 C 13.90 -10.87 C 16.37 -5.16 C 18.44 -3.29 C 15.15 -7.27 C 8.97 -10.87 C 18.84 -5.16 C 18.84 -6.59 C 16.37 -6.59 C 17.62 -4.45 C 15.15 -8.69 C 12.68 -8.69 C 11.42 -10.87 C 10.20 -11.58 C 17.62 -7.27 C 13.90 -9.41 C 11.42 -9.41 O 11.48 -6.55 26 1 -1 29 2 -2 30 3 -2 27 4 -1 28 5 -2 31 6 -2 32 7 -1 33 8 -1 34 9 -1 23 10 -1 11 14 1 11 22 2 31 12 -1 13 15 1 13 23 1 14 29 1 15 34 1 16 18 1 16 28 1 17 19 1 17 30 1 18 32 1 19 33 1 20 26 1 20 27 1 27 21 -2 22 26 1 22 28 1 23 31 1 24 25 1 24 27 1 25 32 1 26 32 1 28 33 1 29 33 1 29 34 1 30 31 1 30 34 1 14 35 -2', '35 39 H 16.37 -7.85 H 12.71 -9.70 H 11.42 -11.94 C:24 16.79 -3.28 C:25 15.17 -10.14 C:28 10.91 -12.80 C:29 17.62 -5.87 C:17 13.91 -7.98 C:18 11.42 -7.98 O 7.78 -11.62 C:121 13.90 -6.59 C:16 9.42 -12.75 C:27 8.97 -9.41 C:82 12.68 -7.27 C:40 10.20 -8.69 C:26 16.37 -9.41 C:18 12.68 -11.58 C:27 17.62 -8.69 C:33 13.90 -10.87 C:47 16.37 -5.16 C:33 18.44 -3.29 C:153 15.15 -7.27 C:79 8.97 -10.87 C:35 18.84 -5.16 C:37 18.84 -6.59 C:47 16.37 -6.59 C:31 17.62 -4.45 C:42 15.15 -8.69 C:50 12.68 -8.69 C:55 11.42 -10.87 C:39 10.20 -11.58 C:32 17.62 -7.27 C:43 13.90 -9.41 C:38 11.42 -9.41 O 11.48 -6.55 26 1 -1 29 2 -2 30 3 -2 27 4 -1 28 5 -2 31 6 -2 32 7 -1 33 8 -1 34 9 -1 23 10 -1 11 14 1 11 22 2 31 12 -1 13 15 1 13 23 1 14 29 1 15 34 1 16 18 1 16 28 1 17 19 1 17 30 1 18 32 1 19 33 1 20 26 1 20 27 1 27 21 -2 22 26 1 22 28 1 23 31 1 24 25 1 24 27 1 25 32 1 26 32 1 28 33 1 29 33 1 29 34 1 30 31 1 30 34 1 14 35 -2', 'C30H50O2', 442.344, 'C', '1558.16', 954, '', '', '3', 1, NULL, NULL),
(3432, '', '', '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][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]([CH3:23])([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[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@@:48]12[CH2:46][C@:31]([CH3:24])([CH3:33])[CH2:35][CH2:37][C@:33]1([CH3:29])[CH2:36][C@H:68](O)[C@:47]5([CH3:20])[C:146]2=[CH:123][CH2:24][C@:48]4([H])[C@@:37]3([CH3:16])[CH2:39][CH2:27][C@H:79](O)[C@:39]([CH3:28])([CH3:16])[C@:55]3([H])[CH2:19][CH2:37][C@:41]45[CH3:18]', '35 39 H 16.38 -7.85 H 11.43 -11.94 H 12.72 -9.70 C:29 18.44 -3.29 C:30 16.80 -3.28 C:24 9.43 -12.76 C:23 10.92 -12.81 C:28 17.62 -5.87 C:27 15.18 -10.14 C:25 11.43 -7.98 C:26 13.92 -7.98 O 7.79 -11.62 C:12 13.91 -6.59 C:2 8.98 -9.41 C:21 18.84 -5.16 C:22 18.84 -6.59 C:16 17.62 -8.69 C:6 12.69 -11.58 C:1 10.21 -8.69 C:15 16.38 -9.41 C:7 13.91 -10.87 C:19 16.38 -5.16 C:13 15.16 -7.27 C:11 12.69 -7.27 C:3 8.98 -10.87 C:20 17.62 -4.45 C:4 10.21 -11.58 C:18 16.38 -6.59 C:17 17.62 -7.27 C:5 11.43 -10.87 C:14 15.16 -8.69 C:10 11.43 -9.41 C:8 13.91 -9.41 C:9 12.69 -8.69 O 16.36 -10.81 28 1 -1 30 2 -2 34 3 -2 26 4 -2 26 5 -1 27 6 -1 27 7 -2 29 8 -1 31 9 -2 32 10 -1 33 11 -1 25 12 -1 13 23 2 13 24 1 14 19 1 14 25 1 15 16 1 15 26 1 16 29 1 17 20 1 17 29 1 18 21 1 18 30 1 19 32 1 20 31 1 21 33 1 22 26 1 22 28 1 23 28 1 23 31 1 24 34 1 25 27 1 27 30 1 28 29 1 30 32 1 31 33 1 32 34 1 33 34 1 20 35 -2', '35 39 H 16.38 -7.85 H 11.43 -11.94 H 12.72 -9.70 C 18.44 -3.29 C 16.80 -3.28 C 9.43 -12.76 C 10.92 -12.81 C 17.62 -5.87 C 15.18 -10.14 C 11.43 -7.98 C 13.92 -7.98 O 7.79 -11.62 C 13.91 -6.59 C 8.98 -9.41 C 18.84 -5.16 C 18.84 -6.59 C 17.62 -8.69 C 12.69 -11.58 C 10.21 -8.69 C 16.38 -9.41 C 13.91 -10.87 C 16.38 -5.16 C 15.16 -7.27 C 12.69 -7.27 C 8.98 -10.87 C 17.62 -4.45 C 10.21 -11.58 C 16.38 -6.59 C 17.62 -7.27 C 11.43 -10.87 C 15.16 -8.69 C 11.43 -9.41 C 13.91 -9.41 C 12.69 -8.69 O 16.36 -10.81 28 1 -1 30 2 -2 34 3 -2 26 4 -2 26 5 -1 27 6 -1 27 7 -2 29 8 -1 31 9 -2 32 10 -1 33 11 -1 25 12 -1 13 23 2 13 24 1 14 19 1 14 25 1 15 16 1 15 26 1 16 29 1 17 20 1 17 29 1 18 21 1 18 30 1 19 32 1 20 31 1 21 33 1 22 26 1 22 28 1 23 28 1 23 31 1 24 34 1 25 27 1 27 30 1 28 29 1 30 32 1 31 33 1 32 34 1 33 34 1 20 35 -2', '35 39 H 16.38 -7.85 H 11.43 -11.94 H 12.72 -9.70 C:33 18.44 -3.29 C:24 16.80 -3.28 C:16 9.43 -12.76 C:28 10.92 -12.81 C:29 17.62 -5.87 C:20 15.18 -10.14 C:16 11.43 -7.98 C:18 13.92 -7.98 O 7.79 -11.62 C:123 13.91 -6.59 C:27 8.98 -9.41 C:35 18.84 -5.16 C:37 18.84 -6.59 C:36 17.62 -8.69 C:19 12.69 -11.58 C:39 10.21 -8.69 C:68 16.38 -9.41 C:37 13.91 -10.87 C:46 16.38 -5.16 C:146 15.16 -7.27 C:24 12.69 -7.27 C:79 8.98 -10.87 C:31 17.62 -4.45 C:39 10.21 -11.58 C:48 16.38 -6.59 C:33 17.62 -7.27 C:55 11.43 -10.87 C:47 15.16 -8.69 C:37 11.43 -9.41 C:41 13.91 -9.41 C:48 12.69 -8.69 O 16.36 -10.81 28 1 -1 30 2 -2 34 3 -2 26 4 -2 26 5 -1 27 6 -1 27 7 -2 29 8 -1 31 9 -2 32 10 -1 33 11 -1 25 12 -1 13 23 2 13 24 1 14 19 1 14 25 1 15 16 1 15 26 1 16 29 1 17 20 1 17 29 1 18 21 1 18 30 1 19 32 1 20 31 1 21 33 1 22 26 1 22 28 1 23 28 1 23 31 1 24 34 1 25 27 1 27 30 1 28 29 1 30 32 1 31 33 1 32 34 1 33 34 1 20 35 -2', 'C30H50O2', 442.344, 'C', '1558.17', 2221, '', '', '3', 1, NULL, NULL),
(3433, 'maniladiol', '', '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]([CH3:24])([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](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([CH3:21])[C@@H:66](O)[CH2:36][C@:44]5([CH3:27])[C:143]2=[CH:122][CH2:23][C@:47]4([H])[C@@:37]3([CH3:15])[CH2:39][CH2:27][C@H:79](O)[C@@:39]([CH3:15])([CH3:28])[C@:55]3([H])[CH2:18][CH2:33][C@:40]45[CH3:17]', '35 39 H 16.38 -7.85 H 12.72 -9.70 H 11.43 -11.94 C:30 16.80 -3.28 C:29 18.44 -3.29 C:23 10.92 -12.81 C:24 9.43 -12.76 C:28 17.62 -5.87 C:25 11.43 -7.98 C:26 13.92 -7.98 C:27 15.18 -10.14 O 7.79 -11.62 C:12 13.91 -6.59 C:11 12.69 -7.27 C:2 8.98 -9.41 C:21 18.84 -5.16 C:1 10.21 -8.69 C:22 18.84 -6.59 C:6 12.69 -11.58 C:7 13.91 -10.87 C:16 17.62 -8.69 C:19 16.38 -5.16 C:13 15.16 -7.27 C:3 8.98 -10.87 C:15 16.38 -9.41 C:20 17.62 -4.45 C:4 10.21 -11.58 C:18 16.38 -6.59 C:17 17.62 -7.27 C:9 12.69 -8.69 C:5 11.43 -10.87 C:10 11.43 -9.41 C:8 13.91 -9.41 C:14 15.16 -8.69 O 18.84 -9.38 28 1 -1 30 2 -2 31 3 -2 26 4 -1 26 5 -2 27 6 -2 27 7 -1 29 8 -1 32 9 -1 33 10 -1 34 11 -2 24 12 -1 13 14 1 13 23 2 14 30 1 15 17 1 15 24 1 16 18 1 16 26 1 17 32 1 18 29 1 19 20 1 19 31 1 20 33 1 21 25 1 21 29 1 22 26 1 22 28 1 23 28 1 23 34 1 24 27 1 25 34 1 27 31 1 28 29 1 30 32 1 30 33 1 31 32 1 33 34 1 21 35 -1', '35 39 H 16.38 -7.85 H 12.72 -9.70 H 11.43 -11.94 C 16.80 -3.28 C 18.44 -3.29 C 10.92 -12.81 C 9.43 -12.76 C 17.62 -5.87 C 11.43 -7.98 C 13.92 -7.98 C 15.18 -10.14 O 7.79 -11.62 C 13.91 -6.59 C 12.69 -7.27 C 8.98 -9.41 C 18.84 -5.16 C 10.21 -8.69 C 18.84 -6.59 C 12.69 -11.58 C 13.91 -10.87 C 17.62 -8.69 C 16.38 -5.16 C 15.16 -7.27 C 8.98 -10.87 C 16.38 -9.41 C 17.62 -4.45 C 10.21 -11.58 C 16.38 -6.59 C 17.62 -7.27 C 12.69 -8.69 C 11.43 -10.87 C 11.43 -9.41 C 13.91 -9.41 C 15.16 -8.69 O 18.84 -9.38 28 1 -1 30 2 -2 31 3 -2 26 4 -1 26 5 -2 27 6 -2 27 7 -1 29 8 -1 32 9 -1 33 10 -1 34 11 -2 24 12 -1 13 14 1 13 23 2 14 30 1 15 17 1 15 24 1 16 18 1 16 26 1 17 32 1 18 29 1 19 20 1 19 31 1 20 33 1 21 25 1 21 29 1 22 26 1 22 28 1 23 28 1 23 34 1 24 27 1 25 34 1 27 31 1 28 29 1 30 32 1 30 33 1 31 32 1 33 34 1 21 35 -1', '35 39 H 16.38 -7.85 H 12.72 -9.70 H 11.43 -11.94 C:24 16.80 -3.28 C:33 18.44 -3.29 C:28 10.92 -12.81 C:15 9.43 -12.76 C:21 17.62 -5.87 C:15 11.43 -7.98 C:17 13.92 -7.98 C:27 15.18 -10.14 O 7.79 -11.62 C:122 13.91 -6.59 C:23 12.69 -7.27 C:27 8.98 -9.41 C:34 18.84 -5.16 C:39 10.21 -8.69 C:31 18.84 -6.59 C:18 12.69 -11.58 C:33 13.91 -10.87 C:66 17.62 -8.69 C:47 16.38 -5.16 C:143 15.16 -7.27 C:79 8.98 -10.87 C:36 16.38 -9.41 C:31 17.62 -4.45 C:39 10.21 -11.58 C:49 16.38 -6.59 C:37 17.62 -7.27 C:47 12.69 -8.69 C:55 11.43 -10.87 C:37 11.43 -9.41 C:40 13.91 -9.41 C:44 15.16 -8.69 O 18.84 -9.38 28 1 -1 30 2 -2 31 3 -2 26 4 -1 26 5 -2 27 6 -2 27 7 -1 29 8 -1 32 9 -1 33 10 -1 34 11 -2 24 12 -1 13 14 1 13 23 2 14 30 1 15 17 1 15 24 1 16 18 1 16 26 1 17 32 1 18 29 1 19 20 1 19 31 1 20 33 1 21 25 1 21 29 1 22 26 1 22 28 1 23 28 1 23 34 1 24 27 1 25 34 1 27 31 1 28 29 1 30 32 1 30 33 1 31 32 1 33 34 1 21 35 -1', 'C30H50O2', 442.344, 'C', '1558.18', 778, '', '', '3', 1, NULL, NULL),
(3434, 'sophoradiol', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@@:20]([CH3:29])([CH3:30])[CH2:21][C@@H:22](O)[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])([CH3:23])[C@:5]3([H])[CH2:6][CH2:7][C@:8]45[CH3:26]', '[H][C@@]12C[C@@](C)(C)C[C@@H](O)[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@@:45]12[CH2:47][C@@:31]([CH3:33])([CH3:21])[CH2:42][C@@H:76](O)[C@:38]1([CH3:29])[CH2:29][CH2:27][C@:43]5([CH3:26])[C:145]2=[CH:123][CH2:24][C@:48]4([H])[C@@:37]3([CH3:17])[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 15.82 -7.85 H 12.16 -9.70 H 10.87 -11.94 C:30 16.24 -3.28 C:29 17.88 -3.29 C:23 10.36 -12.81 C:24 8.87 -12.76 C:27 14.62 -10.14 C:28 17.06 -5.87 C:25 10.87 -7.98 C:26 13.36 -7.98 O 7.23 -11.62 O 19.47 -7.32 C:12 13.35 -6.59 C:11 12.13 -7.27 C:2 8.42 -9.41 C:1 9.65 -8.69 C:6 12.13 -11.58 C:15 15.82 -9.41 C:16 17.06 -8.69 C:7 13.35 -10.87 C:21 18.28 -5.16 C:19 15.82 -5.16 C:13 14.60 -7.27 C:3 8.42 -10.87 C:22 18.28 -6.59 C:20 17.06 -4.45 C:4 9.65 -11.58 C:18 15.82 -6.59 C:9 12.13 -8.69 C:5 10.87 -10.87 C:14 14.60 -8.69 C:17 17.06 -7.27 C:10 10.87 -9.41 C:8 13.35 -9.41 29 1 -1 30 2 -2 31 3 -2 27 4 -1 27 5 -2 28 6 -2 28 7 -1 32 8 -2 33 9 -1 34 10 -1 35 11 -1 25 12 -1 26 13 -1 14 15 1 14 24 2 15 30 1 16 17 1 16 25 1 17 34 1 18 21 1 18 31 1 19 20 1 19 32 1 20 33 1 21 35 1 22 26 1 22 27 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 15.82 -7.85 H 12.16 -9.70 H 10.87 -11.94 C 16.24 -3.28 C 17.88 -3.29 C 10.36 -12.81 C 8.87 -12.76 C 14.62 -10.14 C 17.06 -5.87 C 10.87 -7.98 C 13.36 -7.98 O 7.23 -11.62 O 19.47 -7.32 C 13.35 -6.59 C 12.13 -7.27 C 8.42 -9.41 C 9.65 -8.69 C 12.13 -11.58 C 15.82 -9.41 C 17.06 -8.69 C 13.35 -10.87 C 18.28 -5.16 C 15.82 -5.16 C 14.60 -7.27 C 8.42 -10.87 C 18.28 -6.59 C 17.06 -4.45 C 9.65 -11.58 C 15.82 -6.59 C 12.13 -8.69 C 10.87 -10.87 C 14.60 -8.69 C 17.06 -7.27 C 10.87 -9.41 C 13.35 -9.41 29 1 -1 30 2 -2 31 3 -2 27 4 -1 27 5 -2 28 6 -2 28 7 -1 32 8 -2 33 9 -1 34 10 -1 35 11 -1 25 12 -1 26 13 -1 14 15 1 14 24 2 15 30 1 16 17 1 16 25 1 17 34 1 18 21 1 18 31 1 19 20 1 19 32 1 20 33 1 21 35 1 22 26 1 22 27 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 15.82 -7.85 H 12.16 -9.70 H 10.87 -11.94 C:21 16.24 -3.28 C:33 17.88 -3.29 C:29 10.36 -12.81 C:16 8.87 -12.76 C:26 14.62 -10.14 C:29 17.06 -5.87 C:17 10.87 -7.98 C:17 13.36 -7.98 O 7.23 -11.62 O 19.47 -7.32 C:123 13.35 -6.59 C:24 12.13 -7.27 C:28 8.42 -9.41 C:39 9.65 -8.69 C:19 12.13 -11.58 C:27 15.82 -9.41 C:29 17.06 -8.69 C:33 13.35 -10.87 C:42 18.28 -5.16 C:47 15.82 -5.16 C:145 14.60 -7.27 C:78 8.42 -10.87 C:76 18.28 -6.59 C:31 17.06 -4.45 C:39 9.65 -11.58 C:45 15.82 -6.59 C:48 12.13 -8.69 C:56 10.87 -10.87 C:43 14.60 -8.69 C:38 17.06 -7.27 C:37 10.87 -9.41 C:40 13.35 -9.41 29 1 -1 30 2 -2 31 3 -2 27 4 -1 27 5 -2 28 6 -2 28 7 -1 32 8 -2 33 9 -1 34 10 -1 35 11 -1 25 12 -1 26 13 -1 14 15 1 14 24 2 15 30 1 16 17 1 16 25 1 17 34 1 18 21 1 18 31 1 19 20 1 19 32 1 20 33 1 21 35 1 22 26 1 22 27 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, 'P', '1558.19', 1136, '', '', '3', 1, NULL, NULL),
(3435, 'subprogenin D', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@:20]([CH3:30])([C:29](=O)O[CH3:29001])[CH2:21][C: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]5([H])[C@@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]4([H])[C@:4]([CH3:24])([CH3:23])[C@@H:3](O)[CH2:2][CH2:1][C@@:10]45[CH3:25]', '[H][C@@]12C[C@](C)(C(=O)OC)CC(=O)[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)CC[C@@]45C', '[H][C@@:47]12[CH2:41][C@:44]([CH3:21])([C:177](=O)O[CH3:9999])[CH2:46][C:214](=O)[C@:48]1([CH3:21])[CH2:27][CH2:25][C@:42]3([CH3:25])[C:141]2=[CH:125][CH2:24][C@@:48]5([H])[C@@:40]3([CH3:17])[CH2:33][CH2:19][C@@:56]4([H])[C@:39]([CH3:16])([CH3:29])[C@@H:78](O)[CH2:28][CH2:39][C@@:37]45[CH3:17]', '38 42 H 15.51 -8.54 H 10.54 -12.61 H 11.83 -10.39 C:23 10.03 -13.49 C:24 8.55 -13.44 C:29 17.56 -3.96 C:27 14.31 -10.83 C:26 13.06 -8.67 C:25 10.54 -8.67 O 6.92 -12.29 C:12 13.05 -7.27 C:2 8.11 -10.10 C:11 11.80 -7.96 C:1 9.31 -9.38 C:21 17.97 -5.85 C:15 15.51 -10.10 C:6 11.80 -12.25 C:7 13.05 -11.55 C:22 17.97 -7.27 C:16 16.74 -9.38 C:19 15.51 -5.85 C:30 15.94 -3.95 C:13 14.29 -7.96 C:3 8.11 -11.55 C:4 9.31 -12.25 C:20 16.74 -5.12 C:18 15.51 -7.27 C:14 14.29 -9.38 C:5 10.54 -11.55 C:9 11.80 -9.38 C:8 13.05 -10.10 C:10 10.54 -10.10 C:17 16.74 -7.96 O 18.95 -4.09 O 16.99 -2.68 C:29001 19.76 -2.95 C:28 16.74 -6.56 O 19.18 -7.98 27 1 -1 29 2 -2 30 3 -2 25 4 -2 25 5 -1 26 6 -2 28 7 -2 31 8 -1 32 9 -1 24 10 -1 11 13 1 11 23 2 12 14 1 12 24 1 13 30 1 14 32 1 15 19 1 15 26 1 16 20 1 16 28 1 17 18 1 17 29 1 18 31 1 19 33 1 20 33 1 21 26 1 21 27 1 26 22 -1 23 27 1 23 28 1 24 25 1 25 29 1 27 33 1 28 31 1 29 32 1 30 31 1 30 32 1 6 34 1 6 35 2 34 36 1 33 37 -1 19 38 2', '38 42 H 15.51 -8.54 H 10.54 -12.61 H 11.83 -10.39 C 10.03 -13.49 C 8.55 -13.44 C 17.56 -3.96 C 14.31 -10.83 C 13.06 -8.67 C 10.54 -8.67 O 6.92 -12.29 C 13.05 -7.27 C 8.11 -10.10 C 11.80 -7.96 C 9.31 -9.38 C 17.97 -5.85 C 15.51 -10.10 C 11.80 -12.25 C 13.05 -11.55 C 17.97 -7.27 C 16.74 -9.38 C 15.51 -5.85 C 15.94 -3.95 C 14.29 -7.96 C 8.11 -11.55 C 9.31 -12.25 C 16.74 -5.12 C 15.51 -7.27 C 14.29 -9.38 C 10.54 -11.55 C 11.80 -9.38 C 13.05 -10.10 C 10.54 -10.10 C 16.74 -7.96 O 18.95 -4.09 O 16.99 -2.68 C 19.76 -2.95 C 16.74 -6.56 O 19.18 -7.98 27 1 -1 29 2 -2 30 3 -2 25 4 -2 25 5 -1 26 6 -2 28 7 -2 31 8 -1 32 9 -1 24 10 -1 11 13 1 11 23 2 12 14 1 12 24 1 13 30 1 14 32 1 15 19 1 15 26 1 16 20 1 16 28 1 17 18 1 17 29 1 18 31 1 19 33 1 20 33 1 21 26 1 21 27 1 26 22 -1 23 27 1 23 28 1 24 25 1 25 29 1 27 33 1 28 31 1 29 32 1 30 31 1 30 32 1 6 34 1 6 35 2 34 36 1 33 37 -1 19 38 2', '38 42 H 15.51 -8.54 H 10.54 -12.61 H 11.83 -10.39 C:29 10.03 -13.49 C:16 8.55 -13.44 C:177 17.56 -3.96 C:25 14.31 -10.83 C:17 13.06 -8.67 C:17 10.54 -8.67 O 6.92 -12.29 C:125 13.05 -7.27 C:28 8.11 -10.10 C:24 11.80 -7.96 C:39 9.31 -9.38 C:46 17.97 -5.85 C:25 15.51 -10.10 C:19 11.80 -12.25 C:33 13.05 -11.55 C:214 17.97 -7.27 C:27 16.74 -9.38 C:41 15.51 -5.85 C:21 15.94 -3.95 C:141 14.29 -7.96 C:78 8.11 -11.55 C:39 9.31 -12.25 C:44 16.74 -5.12 C:47 15.51 -7.27 C:42 14.29 -9.38 C:56 10.54 -11.55 C:48 11.80 -9.38 C:40 13.05 -10.10 C:37 10.54 -10.10 C:48 16.74 -7.96 O 18.95 -4.09 O 16.99 -2.68 C 19.76 -2.95 C:21 16.74 -6.56 O 19.18 -7.98 27 1 -1 29 2 -2 30 3 -2 25 4 -2 25 5 -1 26 6 -2 28 7 -2 31 8 -1 32 9 -1 24 10 -1 11 13 1 11 23 2 12 14 1 12 24 1 13 30 1 14 32 1 15 19 1 15 26 1 16 20 1 16 28 1 17 18 1 17 29 1 18 31 1 19 33 1 20 33 1 21 26 1 21 27 1 26 22 -1 23 27 1 23 28 1 24 25 1 25 29 1 27 33 1 28 31 1 29 32 1 30 31 1 30 32 1 6 34 1 6 35 2 34 36 1 33 37 -1 19 38 2', 'C31H48O4', 484.353, 'P', '1558.20', 2193, '', '', '3', 1, NULL, NULL),
(3436, 'subprogenin C', '', 'Terpenoids', 'Triterpenoids', 'Oleananes', '[H][C@@:18]12[CH2:19][C@@:20]([CH3:29])([C:30](=O)O[CH3:30001])[CH2:21][C: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]5([H])[C@@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]4([H])[C@:4]([CH3:24])([CH3:23])[C@@H:3](O)[CH2:2][CH2:1][C@@:10]45[CH3:25]', '[H][C@@]12C[C@@](C)(C(=O)OC)CC(=O)[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)CC[C@@]45C', '[H][C@@:49]12[CH2:44][C@@:46]([CH3:26])([C:177](=O)O[CH3:9999])[CH2:47][C:213](=O)[C@:48]1([CH3:21])[CH2:28][CH2:25][C@:42]3([CH3:25])[C:142]2=[CH:125][CH2:24][C@@:48]5([H])[C@@:40]3([CH3:17])[CH2:33][CH2:19][C@@:56]4([H])[C@:39]([CH3:16])([CH3:29])[C@@H:78](O)[CH2:28][CH2:39][C@@:37]45[CH3:17]', '38 42 H 15.79 -8.52 H 10.86 -12.61 H 12.15 -10.37 C:30001 14.05 -2.87 C:23 10.35 -13.47 C:24 8.85 -13.42 C:29 17.86 -3.95 C:28 17.04 -6.55 C:27 14.60 -10.81 C:26 13.35 -8.65 C:25 10.86 -8.65 O 19.46 -7.99 O 16.81 -2.67 O 7.21 -12.29 C:12 13.34 -7.26 C:2 8.40 -10.08 C:11 12.12 -7.94 C:1 9.63 -9.36 C:16 17.04 -9.36 C:15 15.79 -10.08 C:6 12.12 -12.25 C:7 13.34 -11.54 C:21 18.26 -5.83 C:19 15.79 -5.83 O 14.83 -4.03 C:22 18.26 -7.26 C:30 16.22 -3.94 C:13 14.58 -7.94 C:3 8.40 -11.54 C:4 9.63 -12.25 C:20 17.04 -5.11 C:18 15.79 -7.26 C:17 17.04 -7.94 C:14 14.58 -9.36 C:5 10.86 -11.54 C:9 12.12 -9.36 C:8 13.34 -10.08 C:10 10.86 -10.08 32 1 -1 35 2 -2 36 3 -2 4 25 1 30 5 -2 30 6 -1 31 7 -2 33 8 -1 34 9 -2 37 10 -1 38 11 -1 12 26 2 13 27 2 29 14 -1 15 17 1 15 28 2 16 18 1 16 29 1 17 36 1 18 38 1 19 20 1 19 33 1 20 34 1 21 22 1 21 35 1 22 37 1 23 26 1 23 31 1 24 31 1 24 32 1 25 27 1 26 33 1 31 27 -1 28 32 1 28 34 1 29 30 1 30 35 1 32 33 1 34 37 1 35 38 1 36 37 1 36 38 1', '38 42 H 15.79 -8.52 H 10.86 -12.61 H 12.15 -10.37 C 14.05 -2.87 C 10.35 -13.47 C 8.85 -13.42 C 17.86 -3.95 C 17.04 -6.55 C 14.60 -10.81 C 13.35 -8.65 C 10.86 -8.65 O 19.46 -7.99 O 16.81 -2.67 O 7.21 -12.29 C 13.34 -7.26 C 8.40 -10.08 C 12.12 -7.94 C 9.63 -9.36 C 17.04 -9.36 C 15.79 -10.08 C 12.12 -12.25 C 13.34 -11.54 C 18.26 -5.83 C 15.79 -5.83 O 14.83 -4.03 C 18.26 -7.26 C 16.22 -3.94 C 14.58 -7.94 C 8.40 -11.54 C 9.63 -12.25 C 17.04 -5.11 C 15.79 -7.26 C 17.04 -7.94 C 14.58 -9.36 C 10.86 -11.54 C 12.12 -9.36 C 13.34 -10.08 C 10.86 -10.08 32 1 -1 35 2 -2 36 3 -2 4 25 1 30 5 -2 30 6 -1 31 7 -2 33 8 -1 34 9 -2 37 10 -1 38 11 -1 12 26 2 13 27 2 29 14 -1 15 17 1 15 28 2 16 18 1 16 29 1 17 36 1 18 38 1 19 20 1 19 33 1 20 34 1 21 22 1 21 35 1 22 37 1 23 26 1 23 31 1 24 31 1 24 32 1 25 27 1 26 33 1 31 27 -1 28 32 1 28 34 1 29 30 1 30 35 1 32 33 1 34 37 1 35 38 1 36 37 1 36 38 1', '38 42 H 15.79 -8.52 H 10.86 -12.61 H 12.15 -10.37 C 14.05 -2.87 C:29 10.35 -13.47 C:16 8.85 -13.42 C:26 17.86 -3.95 C:21 17.04 -6.55 C:25 14.60 -10.81 C:17 13.35 -8.65 C:17 10.86 -8.65 O 19.46 -7.99 O 16.81 -2.67 O 7.21 -12.29 C:125 13.34 -7.26 C:28 8.40 -10.08 C:24 12.12 -7.94 C:39 9.63 -9.36 C:28 17.04 -9.36 C:25 15.79 -10.08 C:19 12.12 -12.25 C:33 13.34 -11.54 C:47 18.26 -5.83 C:44 15.79 -5.83 O 14.83 -4.03 C:213 18.26 -7.26 C:177 16.22 -3.94 C:142 14.58 -7.94 C:78 8.40 -11.54 C:39 9.63 -12.25 C:46 17.04 -5.11 C:49 15.79 -7.26 C:48 17.04 -7.94 C:42 14.58 -9.36 C:56 10.86 -11.54 C:48 12.12 -9.36 C:40 13.34 -10.08 C:37 10.86 -10.08 32 1 -1 35 2 -2 36 3 -2 4 25 1 30 5 -2 30 6 -1 31 7 -2 33 8 -1 34 9 -2 37 10 -1 38 11 -1 12 26 2 13 27 2 29 14 -1 15 17 1 15 28 2 16 18 1 16 29 1 17 36 1 18 38 1 19 20 1 19 33 1 20 34 1 21 22 1 21 35 1 22 37 1 23 26 1 23 31 1 24 31 1 24 32 1 25 27 1 26 33 1 31 27 -1 28 32 1 28 34 1 29 30 1 30 35 1 32 33 1 34 37 1 35 38 1 36 37 1 36 38 1', 'C31H48O4', 484.353, 'P', '1558.21', 2193, '', '', '3', 1, NULL, NULL);
