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
(3216, '3b-Acetoxytaraxaster-20-en-30-al', '3b-Acetoxy-18aH,19a-urs-20-en-30-al', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]1([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@@:13]3([H])[C@@:14]1([CH3:27])[CH2:15][CH2:16][C@@:17]2([CH3:28])[CH2:22][CH:21]=[C:20]([CH:30]=O)[C@@H:19]([CH3:29])[C@@:18]23[H])[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@]1(C)[C@]([H])(CC[C@@]3([H])[C@@]1(C)CC[C@@]2(C)CC=C(C=O)[C@@H](C)[C@@]23[H])[C@@]4(C)CC[C@H](OC(C)=O)[C@@]5(C)C', '[H][C@@:55]45[CH2:18][CH2:34][C@:41]1([CH3:16])[C@:50]([H])([CH2:22][CH2:27][C@@:39]3([H])[C@@:42]1([CH3:15])[CH2:27][CH2:43][C@@:35]2([CH3:23])[CH2:37][CH:149]=[C:149]([CH:194]=O)[C@@H:29]([CH3:18])[C@@:48]23[H])[C@@:37]4([CH3:16])[CH2:39][CH2:24][C@H:81](O[C:171]([CH3:21])=O)[C@@:38]5([CH3:17])[CH3:28]', '39 43 H 14.95 -12.51 H 16.16 -10.29 H 19.86 -8.34 C:30 21.10 -3.55 C:29 18.62 -4.96 C:23 14.54 -13.28 C:24 12.78 -13.30 C:28 21.11 -6.40 C:25 14.95 -8.55 C:26 17.41 -8.55 H 18.62 -6.66 C:27 18.62 -10.67 C:2 12.48 -9.98 C:21 22.36 -5.69 C:3 12.48 -11.39 C:1 13.71 -9.26 C:22 22.36 -7.11 C:16 21.11 -9.26 C:6 16.16 -12.11 C:11 16.16 -7.83 C:7 17.41 -11.39 C:15 19.86 -9.98 C:12 17.41 -7.11 C:20 21.11 -4.96 C:19 19.86 -5.69 C:4 13.71 -12.11 C:17 21.11 -7.83 C:5 14.95 -11.39 C:9 16.16 -9.26 C:18 19.86 -7.11 C:10 14.95 -9.98 C:8 17.41 -9.98 C:13 18.62 -7.83 C:14 18.62 -9.26 O 11.26 -12.08 C:3001 10.06 -11.36 C:3002 8.83 -12.05 O 10.07 -9.96 O 19.89 -2.84 28 1 -2 29 2 -2 30 3 -2 24 4 1 25 5 -2 26 6 -2 26 7 -1 27 8 -1 31 9 -1 32 10 -1 33 11 -1 34 12 -2 13 15 1 13 16 1 14 17 1 14 24 2 15 26 1 16 31 1 17 27 1 18 22 1 18 27 1 19 21 1 19 28 1 20 23 1 20 29 1 21 32 1 22 34 1 23 33 1 24 25 1 25 30 1 26 28 1 27 30 1 28 31 1 29 31 1 29 32 1 30 33 1 32 34 1 33 34 1 15 35 -1 35 36 1 36 37 1 36 38 2 4 39 2', '39 43 H 14.95 -12.51 H 16.16 -10.29 H 19.86 -8.34 C 21.10 -3.55 C 18.62 -4.96 C 14.54 -13.28 C 12.78 -13.30 C 21.11 -6.40 C 14.95 -8.55 C 17.41 -8.55 H 18.62 -6.66 C 18.62 -10.67 C 12.48 -9.98 C 22.36 -5.69 C 12.48 -11.39 C 13.71 -9.26 C 22.36 -7.11 C 21.11 -9.26 C 16.16 -12.11 C 16.16 -7.83 C 17.41 -11.39 C 19.86 -9.98 C 17.41 -7.11 C 21.11 -4.96 C 19.86 -5.69 C 13.71 -12.11 C 21.11 -7.83 C 14.95 -11.39 C 16.16 -9.26 C 19.86 -7.11 C 14.95 -9.98 C 17.41 -9.98 C 18.62 -7.83 C 18.62 -9.26 O 11.26 -12.08 C 10.06 -11.36 C 8.83 -12.05 O 10.07 -9.96 O 19.89 -2.84 28 1 -2 29 2 -2 30 3 -2 24 4 1 25 5 -2 26 6 -2 26 7 -1 27 8 -1 31 9 -1 32 10 -1 33 11 -1 34 12 -2 13 15 1 13 16 1 14 17 1 14 24 2 15 26 1 16 31 1 17 27 1 18 22 1 18 27 1 19 21 1 19 28 1 20 23 1 20 29 1 21 32 1 22 34 1 23 33 1 24 25 1 25 30 1 26 28 1 27 30 1 28 31 1 29 31 1 29 32 1 30 33 1 32 34 1 33 34 1 15 35 -1 35 36 1 36 37 1 36 38 2 4 39 2', '39 43 H 14.95 -12.51 H 16.16 -10.29 H 19.86 -8.34 C:194 21.10 -3.55 C:18 18.62 -4.96 C:28 14.54 -13.28 C:17 12.78 -13.30 C:23 21.11 -6.40 C:16 14.95 -8.55 C:16 17.41 -8.55 H 18.62 -6.66 C:15 18.62 -10.67 C:24 12.48 -9.98 C:149 22.36 -5.69 C:81 12.48 -11.39 C:39 13.71 -9.26 C:37 22.36 -7.11 C:43 21.11 -9.26 C:18 16.16 -12.11 C:22 16.16 -7.83 C:34 17.41 -11.39 C:27 19.86 -9.98 C:27 17.41 -7.11 C:149 21.11 -4.96 C:29 19.86 -5.69 C:38 13.71 -12.11 C:35 21.11 -7.83 C:55 14.95 -11.39 C:50 16.16 -9.26 C:48 19.86 -7.11 C:37 14.95 -9.98 C:41 17.41 -9.98 C:39 18.62 -7.83 C:42 18.62 -9.26 O 11.26 -12.08 C:171 10.06 -11.36 C:21 8.83 -12.05 O 10.07 -9.96 O 19.89 -2.84 28 1 -2 29 2 -2 30 3 -2 24 4 1 25 5 -2 26 6 -2 26 7 -1 27 8 -1 31 9 -1 32 10 -1 33 11 -1 34 12 -2 13 15 1 13 16 1 14 17 1 14 24 2 15 26 1 16 31 1 17 27 1 18 22 1 18 27 1 19 21 1 19 28 1 20 23 1 20 29 1 21 32 1 22 34 1 23 33 1 24 25 1 25 30 1 26 28 1 27 30 1 28 31 1 29 31 1 29 32 1 30 33 1 32 34 1 33 34 1 15 35 -1 35 36 1 36 37 1 36 38 2 4 39 2', 'C32H50O3', 482.372, 'C', 'Enc-823', 864, '', '', '3', 1, NULL, NULL),
(3217, 'Fupenzic acid', '2,19a-Dihydroxy-3-oxours-1:12-dien-28-oic acid', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]1([CH3:26])[C@:9]([H])([CH2:11][CH:12]=[C:13]2[C@@:14]1([CH3:27])[CH2:15][CH2:16][C@@:17]3([C:28](=O)O)[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@@:19]([CH3:29])(O)[C@@:18]23[H])[C@@:10]4([CH3:25])[CH:1]=[C:2](O)[C:3](=O)[C@@:4]5([CH3:24])[CH3:23]', '[H][C@@]45CC[C@]1(C)[C@]([H])(CC=C2[C@@]1(C)CC[C@@]3(C(=O)O)CC[C@@H](C)[C@@](C)(O)[C@@]23[H])[C@@]4(C)C=C(O)C(=O)[C@@]5(C)C', '[H][C@@:56]45[CH2:21][CH2:35][C@:40]1([CH3:19])[C@:45]([H])([CH2:25][CH:130]=[C:141]2[C@@:43]1([CH3:26])[CH2:30][CH2:27][C@@:48]3([C:183](=O)O)[CH2:40][CH2:28][C@@H:44]([CH3:17])[C@@:74]([CH3:28])(O)[C@@:56]23[H])[C@@:44]4([CH3:21])[CH:131]=[C:147](O)[C:203](=O)[C@@:46]5([CH3:23])[CH3:29]', '38 42 H 13.13 -12.14 H 14.34 -9.93 H 18.02 -7.98 C:30 19.26 -3.20 C:29 16.80 -4.62 C:23 12.71 -12.91 C:24 10.95 -12.93 C:25 13.13 -8.19 C:26 15.59 -8.19 C:27 16.80 -10.31 C:2 10.66 -9.62 C:21 20.51 -5.34 C:3 10.66 -11.02 C:1 11.88 -8.90 C:22 20.51 -6.76 C:16 19.27 -8.90 C:6 14.34 -11.74 C:11 14.34 -7.48 C:7 15.59 -11.02 C:15 18.02 -9.62 C:12 15.59 -6.76 C:20 19.27 -4.62 C:19 18.02 -5.34 C:4 11.88 -11.74 C:17 19.27 -7.48 C:5 13.13 -11.02 C:9 14.34 -8.90 C:18 18.02 -6.76 C:10 13.13 -9.62 C:8 15.59 -9.62 C:13 16.80 -7.48 C:14 16.80 -8.90 O 9.44 -8.94 O 9.44 -11.71 O 18.02 -3.95 C:28 20.47 -8.17 O 20.47 -9.57 O 21.67 -7.46 26 1 -2 27 2 -2 28 3 -1 22 4 -2 23 5 -1 24 6 -2 24 7 -1 29 8 -1 30 9 -1 32 10 -2 11 13 1 11 14 2 12 15 1 12 22 1 13 24 1 14 29 1 15 25 1 16 20 1 16 25 1 17 19 1 17 26 1 18 21 1 18 27 1 19 30 1 20 32 1 21 31 2 22 23 1 23 28 1 24 26 1 25 28 1 26 29 1 27 29 1 27 30 1 28 31 1 30 32 1 31 32 1 11 33 1 13 34 2 23 35 -2 25 36 -1 36 37 2 36 38 1', '38 42 H 13.13 -12.14 H 14.34 -9.93 H 18.02 -7.98 C 19.26 -3.20 C 16.80 -4.62 C 12.71 -12.91 C 10.95 -12.93 C 13.13 -8.19 C 15.59 -8.19 C 16.80 -10.31 C 10.66 -9.62 C 20.51 -5.34 C 10.66 -11.02 C 11.88 -8.90 C 20.51 -6.76 C 19.27 -8.90 C 14.34 -11.74 C 14.34 -7.48 C 15.59 -11.02 C 18.02 -9.62 C 15.59 -6.76 C 19.27 -4.62 C 18.02 -5.34 C 11.88 -11.74 C 19.27 -7.48 C 13.13 -11.02 C 14.34 -8.90 C 18.02 -6.76 C 13.13 -9.62 C 15.59 -9.62 C 16.80 -7.48 C 16.80 -8.90 O 9.44 -8.94 O 9.44 -11.71 O 18.02 -3.95 C 20.47 -8.17 O 20.47 -9.57 O 21.67 -7.46 26 1 -2 27 2 -2 28 3 -1 22 4 -2 23 5 -1 24 6 -2 24 7 -1 29 8 -1 30 9 -1 32 10 -2 11 13 1 11 14 2 12 15 1 12 22 1 13 24 1 14 29 1 15 25 1 16 20 1 16 25 1 17 19 1 17 26 1 18 21 1 18 27 1 19 30 1 20 32 1 21 31 2 22 23 1 23 28 1 24 26 1 25 28 1 26 29 1 27 29 1 27 30 1 28 31 1 30 32 1 31 32 1 11 33 1 13 34 2 23 35 -2 25 36 -1 36 37 2 36 38 1', '38 42 H 13.13 -12.14 H 14.34 -9.93 H 18.02 -7.98 C:17 19.26 -3.20 C:28 16.80 -4.62 C:29 12.71 -12.91 C:23 10.95 -12.93 C:21 13.13 -8.19 C:19 15.59 -8.19 C:26 16.80 -10.31 C:147 10.66 -9.62 C:28 20.51 -5.34 C:203 10.66 -11.02 C:131 11.88 -8.90 C:40 20.51 -6.76 C:27 19.27 -8.90 C:21 14.34 -11.74 C:25 14.34 -7.48 C:35 15.59 -11.02 C:30 18.02 -9.62 C:130 15.59 -6.76 C:44 19.27 -4.62 C:74 18.02 -5.34 C:46 11.88 -11.74 C:48 19.27 -7.48 C:56 13.13 -11.02 C:45 14.34 -8.90 C:56 18.02 -6.76 C:44 13.13 -9.62 C:40 15.59 -9.62 C:141 16.80 -7.48 C:43 16.80 -8.90 O 9.44 -8.94 O 9.44 -11.71 O 18.02 -3.95 C:183 20.47 -8.17 O 20.47 -9.57 O 21.67 -7.46 26 1 -2 27 2 -2 28 3 -1 22 4 -2 23 5 -1 24 6 -2 24 7 -1 29 8 -1 30 9 -1 32 10 -2 11 13 1 11 14 2 12 15 1 12 22 1 13 24 1 14 29 1 15 25 1 16 20 1 16 25 1 17 19 1 17 26 1 18 21 1 18 27 1 19 30 1 20 32 1 21 31 2 22 23 1 23 28 1 24 26 1 25 28 1 26 29 1 27 29 1 27 30 1 28 31 1 30 32 1 31 32 1 11 33 1 13 34 2 23 35 -2 25 36 -1 36 37 2 36 38 1', 'C30H44O5', 484.342, 'M', 'Enc-826a', 843, '', '', '3', 1, NULL, NULL),
(3218, 'Fupenzic acid acetate', '2-Acethoxy-19a-hydroxy-3-oxours-1:12-dien-28-oic acid', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@@:5]45[CH2:6][CH2:7][C@@:8]3([CH3:26])[C@:14]2([CH3:27])[CH2:15][CH2:16][C@@:17]1([C:28](=O)O)[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@@:19]([CH3:29])(O)[C@@:18]1([H])[C:13]2=[CH:12][CH2:11][C@:9]3([H])[C@@:10]4([CH3:25])[CH:1]=[C:2](O[C:2001]([CH3:2002])=O)[C:3](=O)[C@:4]5([CH3:23])[CH3:24]', '[H][C@@]45CC[C@@]3(C)[C@]2(C)CC[C@@]1(C(=O)O)CC[C@@H](C)[C@@](C)(O)[C@@]1([H])C2=CC[C@]3([H])[C@@]4(C)C=C(OC(C)=O)C(=O)[C@]5(C)C', '[H][C@@:55]45[CH2:21][CH2:35][C@@:41]3([CH3:19])[C@:43]2([CH3:26])[CH2:30][CH2:27][C@@:48]1([C:183](=O)O)[CH2:40][CH2:28][C@@H:44]([CH3:17])[C@@:74]([CH3:28])(O)[C@@:56]1([H])[C:141]2=[CH:130][CH2:25][C@:44]3([H])[C@@:44]4([CH3:21])[CH:147]=[C:145](O[C:172]([CH3:20])=O)[C:201](=O)[C@:47]5([CH3:29])[CH3:23]', '41 45 H 14.34 -12.13 H 15.54 -9.92 H 19.23 -7.96 C:30 20.47 -3.19 C:24 12.17 -12.92 C:23 13.93 -12.90 C:29 18.00 -4.61 C:27 18.00 -10.30 C:26 16.79 -8.17 C:25 14.34 -8.17 O 10.66 -11.70 O 10.66 -8.92 O 19.23 -3.94 C:12 16.79 -6.75 C:21 21.71 -5.33 C:11 15.54 -7.46 C:22 21.71 -6.75 C:6 15.54 -11.73 C:15 19.23 -9.61 C:7 16.79 -11.01 C:16 20.48 -8.88 C:1 13.10 -8.88 C:28 21.68 -8.15 C:3 11.88 -11.01 C:13 18.00 -7.46 C:20 20.48 -4.61 C:2 11.88 -9.61 C:4 13.10 -11.73 C:19 19.23 -5.33 C:5 14.34 -11.01 C:9 15.54 -8.88 C:14 18.00 -8.88 C:18 19.23 -6.75 C:8 16.79 -9.61 C:10 14.34 -9.61 C:17 20.48 -7.46 C:2001 9.39 -9.51 C:2002 8.25 -8.69 O 21.68 -9.55 O 22.87 -7.44 O 9.39 -10.91 30 1 -2 31 2 -2 33 3 -1 26 4 -2 28 5 -1 28 6 -2 29 7 -1 32 8 -2 34 9 -1 35 10 -1 11 24 2 12 27 1 29 13 -2 14 16 1 14 25 2 15 17 1 15 26 1 16 31 1 17 36 1 18 20 1 18 30 1 19 21 1 19 32 1 20 34 1 21 36 1 22 27 2 22 35 1 36 23 -1 24 27 1 24 28 1 25 32 1 25 33 1 26 29 1 28 30 1 29 33 1 30 35 1 31 34 1 31 35 1 32 34 1 33 36 1 12 37 1 37 38 1 23 39 2 23 40 1 37 41 2', '41 45 H 14.34 -12.13 H 15.54 -9.92 H 19.23 -7.96 C 20.47 -3.19 C 12.17 -12.92 C 13.93 -12.90 C 18.00 -4.61 C 18.00 -10.30 C 16.79 -8.17 C 14.34 -8.17 O 10.66 -11.70 O 10.66 -8.92 O 19.23 -3.94 C 16.79 -6.75 C 21.71 -5.33 C 15.54 -7.46 C 21.71 -6.75 C 15.54 -11.73 C 19.23 -9.61 C 16.79 -11.01 C 20.48 -8.88 C 13.10 -8.88 C 21.68 -8.15 C 11.88 -11.01 C 18.00 -7.46 C 20.48 -4.61 C 11.88 -9.61 C 13.10 -11.73 C 19.23 -5.33 C 14.34 -11.01 C 15.54 -8.88 C 18.00 -8.88 C 19.23 -6.75 C 16.79 -9.61 C 14.34 -9.61 C 20.48 -7.46 C 9.39 -9.51 C 8.25 -8.69 O 21.68 -9.55 O 22.87 -7.44 O 9.39 -10.91 30 1 -2 31 2 -2 33 3 -1 26 4 -2 28 5 -1 28 6 -2 29 7 -1 32 8 -2 34 9 -1 35 10 -1 11 24 2 12 27 1 29 13 -2 14 16 1 14 25 2 15 17 1 15 26 1 16 31 1 17 36 1 18 20 1 18 30 1 19 21 1 19 32 1 20 34 1 21 36 1 22 27 2 22 35 1 36 23 -1 24 27 1 24 28 1 25 32 1 25 33 1 26 29 1 28 30 1 29 33 1 30 35 1 31 34 1 31 35 1 32 34 1 33 36 1 12 37 1 37 38 1 23 39 2 23 40 1 37 41 2', '41 45 H 14.34 -12.13 H 15.54 -9.92 H 19.23 -7.96 C:17 20.47 -3.19 C:23 12.17 -12.92 C:29 13.93 -12.90 C:28 18.00 -4.61 C:26 18.00 -10.30 C:19 16.79 -8.17 C:21 14.34 -8.17 O 10.66 -11.70 O 10.66 -8.92 O 19.23 -3.94 C:130 16.79 -6.75 C:28 21.71 -5.33 C:25 15.54 -7.46 C:40 21.71 -6.75 C:21 15.54 -11.73 C:30 19.23 -9.61 C:35 16.79 -11.01 C:27 20.48 -8.88 C:147 13.10 -8.88 C:183 21.68 -8.15 C:201 11.88 -11.01 C:141 18.00 -7.46 C:44 20.48 -4.61 C:145 11.88 -9.61 C:47 13.10 -11.73 C:74 19.23 -5.33 C:55 14.34 -11.01 C:44 15.54 -8.88 C:43 18.00 -8.88 C:56 19.23 -6.75 C:41 16.79 -9.61 C:44 14.34 -9.61 C:48 20.48 -7.46 C:172 9.39 -9.51 C:20 8.25 -8.69 O 21.68 -9.55 O 22.87 -7.44 O 9.39 -10.91 30 1 -2 31 2 -2 33 3 -1 26 4 -2 28 5 -1 28 6 -2 29 7 -1 32 8 -2 34 9 -1 35 10 -1 11 24 2 12 27 1 29 13 -2 14 16 1 14 25 2 15 17 1 15 26 1 16 31 1 17 36 1 18 20 1 18 30 1 19 21 1 19 32 1 20 34 1 21 36 1 22 27 2 22 35 1 36 23 -1 24 27 1 24 28 1 25 32 1 25 33 1 26 29 1 28 30 1 29 33 1 30 35 1 31 34 1 31 35 1 32 34 1 33 36 1 12 37 1 37 38 1 23 39 2 23 40 1 37 41 2', 'C32H46O6', 526.363, 'M', 'Enc-826b', 843, '', '', '3', 1, NULL, NULL),
(3219, '3-Oxoquinovic acid', '3-Oxours-12-en-27,28-dioic acid', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:26])[C@:9]([H])([CH2:11][CH:12]=[C:13]2[C@:18]1([H])[C@@H:19]([CH3:29])[C@H:20]([CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O)[CH2:16][CH2:15][C@:14]23[C:27](=O)O)[C@@:10]4([CH3:25])[CH2:1][CH2:2][C:3](=O)[C@@:4]5([CH3:24])[CH3:23]', '[H][C@@]45CC[C@]3(C)[C@]([H])(CC=C2[C@]1([H])[C@@H](C)[C@H](C)CC[C@]1(C(=O)O)CC[C@]23C(=O)O)[C@@]4(C)CCC(=O)[C@@]5(C)C', '[H][C@@:55]45[CH2:20][CH2:40][C@:39]3([CH3:19])[C@:46]([H])([CH2:23][CH:129]=[C:135]2[C@:55]1([H])[C@@H:38]([CH3:18])[C@H:39]([CH3:21])[CH2:31][CH2:37][C@:49]1([C:178](=O)O)[CH2:26][CH2:25][C@:57]23[C:178](=O)O)[C@@:37]4([CH3:21])[CH2:39][CH2:34][C:216](=O)[C@@:47]5([CH3:17])[CH3:27]', '38 42 H 13.11 -15.22 H 14.34 -13.00 H 18.03 -11.06 C:30 19.26 -6.27 C:29 16.79 -7.69 C:24 10.95 -16.01 C:23 12.71 -15.99 C:25 13.11 -11.27 C:26 15.59 -11.27 O 20.48 -12.64 O 16.16 -14.64 O 9.44 -14.79 O 21.75 -10.69 O 17.98 -14.08 C:12 15.59 -9.83 C:2 10.65 -12.69 C:21 20.52 -8.42 C:11 14.34 -10.55 C:1 11.88 -11.97 C:22 20.52 -9.83 C:6 14.34 -14.82 C:7 15.59 -14.11 C:16 19.27 -11.97 C:15 18.03 -12.69 C:28 20.48 -11.25 C:27 16.79 -13.38 C:3 10.65 -14.11 C:13 16.79 -10.55 C:20 19.27 -7.69 C:19 18.03 -8.42 C:4 11.88 -14.82 C:5 13.11 -14.11 C:9 14.34 -11.97 C:18 18.03 -9.83 C:10 13.11 -12.69 C:8 15.59 -12.69 C:17 19.27 -10.55 C:14 16.79 -11.97 32 1 -2 33 2 -2 34 3 -1 29 4 -2 30 5 -1 31 6 -1 31 7 -2 35 8 -1 36 9 -1 10 25 2 11 26 2 12 27 2 13 25 1 14 26 1 15 18 1 15 28 2 16 19 1 16 27 1 17 20 1 17 29 1 18 33 1 19 35 1 20 37 1 21 22 1 21 32 1 22 36 1 23 24 1 23 37 1 24 38 1 37 25 -1 38 26 -2 27 31 1 28 34 1 28 38 1 29 30 1 30 34 1 31 32 1 32 35 1 33 35 1 33 36 1 34 37 1 36 38 1', '38 42 H 13.11 -15.22 H 14.34 -13.00 H 18.03 -11.06 C 19.26 -6.27 C 16.79 -7.69 C 10.95 -16.01 C 12.71 -15.99 C 13.11 -11.27 C 15.59 -11.27 O 20.48 -12.64 O 16.16 -14.64 O 9.44 -14.79 O 21.75 -10.69 O 17.98 -14.08 C 15.59 -9.83 C 10.65 -12.69 C 20.52 -8.42 C 14.34 -10.55 C 11.88 -11.97 C 20.52 -9.83 C 14.34 -14.82 C 15.59 -14.11 C 19.27 -11.97 C 18.03 -12.69 C 20.48 -11.25 C 16.79 -13.38 C 10.65 -14.11 C 16.79 -10.55 C 19.27 -7.69 C 18.03 -8.42 C 11.88 -14.82 C 13.11 -14.11 C 14.34 -11.97 C 18.03 -9.83 C 13.11 -12.69 C 15.59 -12.69 C 19.27 -10.55 C 16.79 -11.97 32 1 -2 33 2 -2 34 3 -1 29 4 -2 30 5 -1 31 6 -1 31 7 -2 35 8 -1 36 9 -1 10 25 2 11 26 2 12 27 2 13 25 1 14 26 1 15 18 1 15 28 2 16 19 1 16 27 1 17 20 1 17 29 1 18 33 1 19 35 1 20 37 1 21 22 1 21 32 1 22 36 1 23 24 1 23 37 1 24 38 1 37 25 -1 38 26 -2 27 31 1 28 34 1 28 38 1 29 30 1 30 34 1 31 32 1 32 35 1 33 35 1 33 36 1 34 37 1 36 38 1', '38 42 H 13.11 -15.22 H 14.34 -13.00 H 18.03 -11.06 C:21 19.26 -6.27 C:18 16.79 -7.69 C:17 10.95 -16.01 C:27 12.71 -15.99 C:21 13.11 -11.27 C:19 15.59 -11.27 O 20.48 -12.64 O 16.16 -14.64 O 9.44 -14.79 O 21.75 -10.69 O 17.98 -14.08 C:129 15.59 -9.83 C:34 10.65 -12.69 C:31 20.52 -8.42 C:23 14.34 -10.55 C:39 11.88 -11.97 C:37 20.52 -9.83 C:20 14.34 -14.82 C:40 15.59 -14.11 C:26 19.27 -11.97 C:25 18.03 -12.69 C:178 20.48 -11.25 C:178 16.79 -13.38 C:216 10.65 -14.11 C:135 16.79 -10.55 C:39 19.27 -7.69 C:38 18.03 -8.42 C:47 11.88 -14.82 C:55 13.11 -14.11 C:46 14.34 -11.97 C:55 18.03 -9.83 C:37 13.11 -12.69 C:39 15.59 -12.69 C:49 19.27 -10.55 C:57 16.79 -11.97 32 1 -2 33 2 -2 34 3 -1 29 4 -2 30 5 -1 31 6 -1 31 7 -2 35 8 -1 36 9 -1 10 25 2 11 26 2 12 27 2 13 25 1 14 26 1 15 18 1 15 28 2 16 19 1 16 27 1 17 20 1 17 29 1 18 33 1 19 35 1 20 37 1 21 22 1 21 32 1 22 36 1 23 24 1 23 37 1 24 38 1 37 25 -1 38 26 -2 27 31 1 28 34 1 28 38 1 29 30 1 30 34 1 31 32 1 32 35 1 33 35 1 33 36 1 34 37 1 36 38 1', 'C30H44O5', 484.342, 'C', 'Enc-827', 217, '', '', '3', 1, NULL, NULL),
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(3222, 'Eriantic acid-b', '2b,3b,23-Trihydroxyurs-12-en-28-oic acid', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@:9]34[CH2:11][CH:12]=[C:13]2[C@:18]1([H])[C@@H:19]([CH3:29])[C@H:20]([CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O)[CH2:16][CH2:15][C@@:14]2([CH3:27])[C@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]5([H])[C@:4]([CH3:24])([CH2:23]O)[C@@H:3](O)[C@@H:2](O)[CH2:1][C@:10]45[CH3:25]', '[H][C@]34CC=C2[C@]1([H])[C@@H](C)[C@H](C)CC[C@]1(C(=O)O)CC[C@@]2(C)[C@]3(C)CC[C@@]5([H])[C@](C)(CO)[C@@H](O)[C@@H](O)C[C@]45C', '[H][C@:48]34[CH2:24][CH:125]=[C:140]2[C@:54]1([H])[C@@H:40]([CH3:17])[C@H:40]([CH3:22])[CH2:31][CH2:38][C@:48]1([C:182](=O)O)[CH2:25][CH2:29][C@@:43]2([CH3:23])[C@:40]3([CH3:18])[CH2:33][CH2:19][C@@:48]5([H])[C@:44]([CH3:14])([CH2:69]O)[C@@H:78](O)[C@@H:65](O)[CH2:44][C@:38]45[CH3:18]', '38 42 H 13.11 -11.52 H 14.33 -9.31 H 18.01 -7.37 C:30 19.25 -2.59 C:29 16.78 -4.00 C:23 12.70 -12.29 C:24 10.94 -12.31 C:25 13.11 -7.58 C:26 15.57 -7.58 C:27 16.78 -9.68 C:2 10.64 -9.00 C:21 20.51 -4.73 C:3 10.64 -10.40 C:1 11.88 -8.28 C:22 20.51 -6.15 C:16 19.26 -8.28 C:6 14.33 -11.12 C:11 14.33 -6.86 C:7 15.57 -10.40 C:15 18.01 -9.00 C:12 15.57 -6.15 C:20 19.26 -4.00 C:19 18.01 -4.73 C:4 11.88 -11.12 C:17 19.26 -6.86 C:5 13.11 -10.40 C:9 14.33 -8.28 C:18 18.01 -6.15 C:10 13.11 -9.00 C:8 15.57 -9.00 C:13 16.78 -6.86 C:14 16.78 -8.28 O 9.42 -8.32 O 9.42 -11.09 C:28 20.47 -7.56 O 20.47 -8.95 O 21.68 -6.86 O 12.11 -13.56 26 1 -2 27 2 -2 28 3 -1 22 4 -2 23 5 -1 24 6 -2 24 7 -1 29 8 -1 30 9 -1 32 10 -2 11 13 1 11 14 1 12 15 1 12 22 1 13 24 1 14 29 1 15 25 1 16 20 1 16 25 1 17 19 1 17 26 1 18 21 1 18 27 1 19 30 1 20 32 1 21 31 2 22 23 1 23 28 1 24 26 1 25 28 1 26 29 1 27 29 1 27 30 1 28 31 1 30 32 1 31 32 1 11 33 -1 13 34 -1 25 35 -1 35 36 2 35 37 1 6 38 1', '38 42 H 13.11 -11.52 H 14.33 -9.31 H 18.01 -7.37 C 19.25 -2.59 C 16.78 -4.00 C 12.70 -12.29 C 10.94 -12.31 C 13.11 -7.58 C 15.57 -7.58 C 16.78 -9.68 C 10.64 -9.00 C 20.51 -4.73 C 10.64 -10.40 C 11.88 -8.28 C 20.51 -6.15 C 19.26 -8.28 C 14.33 -11.12 C 14.33 -6.86 C 15.57 -10.40 C 18.01 -9.00 C 15.57 -6.15 C 19.26 -4.00 C 18.01 -4.73 C 11.88 -11.12 C 19.26 -6.86 C 13.11 -10.40 C 14.33 -8.28 C 18.01 -6.15 C 13.11 -9.00 C 15.57 -9.00 C 16.78 -6.86 C 16.78 -8.28 O 9.42 -8.32 O 9.42 -11.09 C 20.47 -7.56 O 20.47 -8.95 O 21.68 -6.86 O 12.11 -13.56 26 1 -2 27 2 -2 28 3 -1 22 4 -2 23 5 -1 24 6 -2 24 7 -1 29 8 -1 30 9 -1 32 10 -2 11 13 1 11 14 1 12 15 1 12 22 1 13 24 1 14 29 1 15 25 1 16 20 1 16 25 1 17 19 1 17 26 1 18 21 1 18 27 1 19 30 1 20 32 1 21 31 2 22 23 1 23 28 1 24 26 1 25 28 1 26 29 1 27 29 1 27 30 1 28 31 1 30 32 1 31 32 1 11 33 -1 13 34 -1 25 35 -1 35 36 2 35 37 1 6 38 1', '38 42 H 13.11 -11.52 H 14.33 -9.31 H 18.01 -7.37 C:22 19.25 -2.59 C:17 16.78 -4.00 C:69 12.70 -12.29 C:14 10.94 -12.31 C:18 13.11 -7.58 C:18 15.57 -7.58 C:23 16.78 -9.68 C:65 10.64 -9.00 C:31 20.51 -4.73 C:78 10.64 -10.40 C:44 11.88 -8.28 C:38 20.51 -6.15 C:25 19.26 -8.28 C:19 14.33 -11.12 C:24 14.33 -6.86 C:33 15.57 -10.40 C:29 18.01 -9.00 C:125 15.57 -6.15 C:40 19.26 -4.00 C:40 18.01 -4.73 C:44 11.88 -11.12 C:48 19.26 -6.86 C:48 13.11 -10.40 C:48 14.33 -8.28 C:54 18.01 -6.15 C:38 13.11 -9.00 C:40 15.57 -9.00 C:140 16.78 -6.86 C:43 16.78 -8.28 O 9.42 -8.32 O 9.42 -11.09 C:182 20.47 -7.56 O 20.47 -8.95 O 21.68 -6.86 O 12.11 -13.56 26 1 -2 27 2 -2 28 3 -1 22 4 -2 23 5 -1 24 6 -2 24 7 -1 29 8 -1 30 9 -1 32 10 -2 11 13 1 11 14 1 12 15 1 12 22 1 13 24 1 14 29 1 15 25 1 16 20 1 16 25 1 17 19 1 17 26 1 18 21 1 18 27 1 19 30 1 20 32 1 21 31 2 22 23 1 23 28 1 24 26 1 25 28 1 26 29 1 27 29 1 27 30 1 28 31 1 30 32 1 31 32 1 11 33 -1 13 34 -1 25 35 -1 35 36 2 35 37 1 6 38 1', 'C30H48O5', 488.342, 'P', 'Enc-846', 406, '', '', '3', 1, NULL, NULL),
(3223, 'Euscaphic acid (Jacarandic acid, Acuminatic acid)', '2a,3a,19a-Trihydroxyurs-12-en-28-oic acid', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]1([CH3:26])[C@:9]([H])([CH2:11][CH:12]=[C:13]2[C@@:14]1([CH3:27])[CH2:15][CH2:16][C@@:17]3([C:28](=O)O)[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@@:19]([CH3:29])(O)[C@@:18]23[H])[C@@:10]4([CH3:25])[CH2:1][C@@H:2](O)[C@@H:3](O)[C@:4]5([CH3:23])[CH3:24]', '[H][C@@]45CC[C@]1(C)[C@]([H])(CC=C2[C@@]1(C)CC[C@@]3(C(=O)O)CC[C@@H](C)[C@@](C)(O)[C@@]23[H])[C@@]4(C)C[C@@H](O)[C@@H](O)[C@]5(C)C', '[H][C@@:48]45[CH2:18][CH2:33][C@:40]1([CH3:16])[C@:47]([H])([CH2:23][CH:127]=[C:139]2[C@@:42]1([CH3:24])[CH2:28][CH2:25][C@@:47]3([C:180](=O)O)[CH2:38][CH2:26][C@@H:41]([CH3:16])[C@@:72]([CH3:26])(O)[C@@:54]23[H])[C@@:38]4([CH3:16])[CH2:41][C@@H:65](O)[C@@H:78](O)[C@:38]5([CH3:28])[CH3:21]', '38 42 H 14.33 -9.93 H 13.11 -12.14 H 18.01 -7.99 C:30 19.25 -3.21 C:29 16.78 -4.62 C:27 16.78 -10.30 C:24 10.94 -12.93 C:25 13.11 -8.20 C:26 15.57 -8.20 O 20.47 -9.57 O 21.68 -7.48 O 9.42 -8.94 O 9.42 -11.71 C:12 15.57 -6.77 C:23 12.70 -12.91 C:21 20.51 -5.35 C:11 14.33 -7.48 C:6 14.33 -11.74 C:22 20.51 -6.77 C:15 18.01 -9.62 C:7 15.57 -11.02 C:16 19.26 -8.90 C:1 11.88 -8.90 C:28 20.47 -8.18 C:13 16.78 -7.48 C:20 19.26 -4.62 C:19 18.01 -5.35 C:2 10.64 -9.62 C:3 10.64 -11.02 C:9 14.33 -8.90 C:5 13.11 -11.02 C:18 18.01 -6.77 C:14 16.78 -8.90 C:4 11.88 -11.74 C:10 13.11 -9.62 C:8 15.57 -9.62 C:17 19.26 -7.48 O 18.01 -3.95 30 1 -2 31 2 -2 32 3 -1 26 4 -2 27 5 -1 33 6 -2 34 7 -1 35 8 -1 36 9 -1 10 24 2 11 24 1 28 12 -2 29 13 -2 14 17 1 14 25 2 34 15 -2 16 19 1 16 26 1 17 30 1 18 21 1 18 31 1 19 37 1 20 22 1 20 33 1 21 36 1 22 37 1 23 28 1 23 35 1 37 24 -1 25 32 1 25 33 1 26 27 1 27 32 1 28 29 1 29 34 1 30 35 1 30 36 1 31 34 1 31 35 1 32 37 1 33 36 1 27 38 -2', '38 42 H 14.33 -9.93 H 13.11 -12.14 H 18.01 -7.99 C 19.25 -3.21 C 16.78 -4.62 C 16.78 -10.30 C 10.94 -12.93 C 13.11 -8.20 C 15.57 -8.20 O 20.47 -9.57 O 21.68 -7.48 O 9.42 -8.94 O 9.42 -11.71 C 15.57 -6.77 C 12.70 -12.91 C 20.51 -5.35 C 14.33 -7.48 C 14.33 -11.74 C 20.51 -6.77 C 18.01 -9.62 C 15.57 -11.02 C 19.26 -8.90 C 11.88 -8.90 C 20.47 -8.18 C 16.78 -7.48 C 19.26 -4.62 C 18.01 -5.35 C 10.64 -9.62 C 10.64 -11.02 C 14.33 -8.90 C 13.11 -11.02 C 18.01 -6.77 C 16.78 -8.90 C 11.88 -11.74 C 13.11 -9.62 C 15.57 -9.62 C 19.26 -7.48 O 18.01 -3.95 30 1 -2 31 2 -2 32 3 -1 26 4 -2 27 5 -1 33 6 -2 34 7 -1 35 8 -1 36 9 -1 10 24 2 11 24 1 28 12 -2 29 13 -2 14 17 1 14 25 2 34 15 -2 16 19 1 16 26 1 17 30 1 18 21 1 18 31 1 19 37 1 20 22 1 20 33 1 21 36 1 22 37 1 23 28 1 23 35 1 37 24 -1 25 32 1 25 33 1 26 27 1 27 32 1 28 29 1 29 34 1 30 35 1 30 36 1 31 34 1 31 35 1 32 37 1 33 36 1 27 38 -2', '38 42 H 14.33 -9.93 H 13.11 -12.14 H 18.01 -7.99 C:16 19.25 -3.21 C:26 16.78 -4.62 C:24 16.78 -10.30 C:21 10.94 -12.93 C:16 13.11 -8.20 C:16 15.57 -8.20 O 20.47 -9.57 O 21.68 -7.48 O 9.42 -8.94 O 9.42 -11.71 C:127 15.57 -6.77 C:28 12.70 -12.91 C:26 20.51 -5.35 C:23 14.33 -7.48 C:18 14.33 -11.74 C:38 20.51 -6.77 C:28 18.01 -9.62 C:33 15.57 -11.02 C:25 19.26 -8.90 C:41 11.88 -8.90 C:180 20.47 -8.18 C:139 16.78 -7.48 C:41 19.26 -4.62 C:72 18.01 -5.35 C:65 10.64 -9.62 C:78 10.64 -11.02 C:47 14.33 -8.90 C:48 13.11 -11.02 C:54 18.01 -6.77 C:42 16.78 -8.90 C:38 11.88 -11.74 C:38 13.11 -9.62 C:40 15.57 -9.62 C:47 19.26 -7.48 O 18.01 -3.95 30 1 -2 31 2 -2 32 3 -1 26 4 -2 27 5 -1 33 6 -2 34 7 -1 35 8 -1 36 9 -1 10 24 2 11 24 1 28 12 -2 29 13 -2 14 17 1 14 25 2 34 15 -2 16 19 1 16 26 1 17 30 1 18 21 1 18 31 1 19 37 1 20 22 1 20 33 1 21 36 1 22 37 1 23 28 1 23 35 1 37 24 -1 25 32 1 25 33 1 26 27 1 27 32 1 28 29 1 29 34 1 30 35 1 30 36 1 31 34 1 31 35 1 32 37 1 33 36 1 27 38 -2', 'C30H48O5', 488.342, 'P', 'Enc-848', 768, '', '', '3', 1, NULL, NULL),
(3224, '2a,3a,24-Trihydroxiurs-12-en-28-oic acid', '', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@:9]34[CH2:11][CH:12]=[C:13]2[C@:18]1([H])[C@@H:19]([CH3:29])[C@H:20]([CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O)[CH2:16][CH2:15][C@@:14]2([CH3:27])[C@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]5([H])[C@@:4]([CH3:23])([CH2:24]O)[C@H:3](O)[C@H:2](O)[CH2:1][C@:10]45[CH3:25]', '[H][C@]34CC=C2[C@]1([H])[C@@H](C)[C@H](C)CC[C@]1(C(=O)O)CC[C@@]2(C)[C@]3(C)CC[C@@]5([H])[C@@](C)(CO)[C@H](O)[C@H](O)C[C@]45C', '[H][C@:48]34[CH2:24][CH:125]=[C:139]2[C@:53]1([H])[C@@H:40]([CH3:17])[C@H:39]([CH3:21])[CH2:31][CH2:37][C@:48]1([C:180](=O)O)[CH2:25][CH2:29][C@@:42]2([CH3:24])[C@:40]3([CH3:17])[CH2:34][CH2:19][C@@:49]5([H])[C@@:45]([CH3:24])([CH2:65]O)[C@H:74](O)[C@H:66](O)[CH2:42][C@:38]45[CH3:17]', '38 42 H 13.12 -12.14 H 14.34 -9.92 H 18.01 -7.99 C:30 19.25 -3.21 C:23 12.71 -12.92 C:24 10.94 -12.94 C:29 16.79 -4.62 C:27 16.79 -10.29 C:26 15.58 -8.20 C:25 13.12 -8.20 O 20.48 -9.56 O 21.69 -7.48 O 9.42 -8.93 O 9.42 -11.70 C:12 15.58 -6.77 C:21 20.52 -5.35 C:11 14.34 -7.48 C:22 20.52 -6.77 C:6 14.34 -11.73 C:15 18.01 -9.61 C:7 15.58 -11.01 C:16 19.26 -8.89 C:1 11.88 -8.89 C:28 20.48 -8.18 C:13 16.79 -7.48 C:20 19.26 -4.62 C:2 10.64 -9.61 C:3 10.64 -11.01 C:4 11.88 -11.73 C:19 18.01 -5.35 C:5 13.12 -11.01 C:9 14.34 -8.89 C:14 16.79 -8.89 C:18 18.01 -6.77 C:8 15.58 -9.61 C:10 13.12 -9.61 C:17 19.26 -7.48 O 9.55 -12.75 31 1 -2 32 2 -2 34 3 -1 26 4 -2 29 5 -2 29 6 -1 30 7 -1 33 8 -2 35 9 -1 36 10 -1 11 24 2 12 24 1 27 13 -2 28 14 -2 15 17 1 15 25 2 16 18 1 16 26 1 17 32 1 18 37 1 19 21 1 19 31 1 20 22 1 20 33 1 21 35 1 22 37 1 23 27 1 23 36 1 37 24 -1 25 33 1 25 34 1 26 30 1 27 28 1 28 29 1 29 31 1 30 34 1 31 36 1 32 35 1 32 36 1 33 35 1 34 37 1 6 38 1', '38 42 H 13.12 -12.14 H 14.34 -9.92 H 18.01 -7.99 C 19.25 -3.21 C 12.71 -12.92 C 10.94 -12.94 C 16.79 -4.62 C 16.79 -10.29 C 15.58 -8.20 C 13.12 -8.20 O 20.48 -9.56 O 21.69 -7.48 O 9.42 -8.93 O 9.42 -11.70 C 15.58 -6.77 C 20.52 -5.35 C 14.34 -7.48 C 20.52 -6.77 C 14.34 -11.73 C 18.01 -9.61 C 15.58 -11.01 C 19.26 -8.89 C 11.88 -8.89 C 20.48 -8.18 C 16.79 -7.48 C 19.26 -4.62 C 10.64 -9.61 C 10.64 -11.01 C 11.88 -11.73 C 18.01 -5.35 C 13.12 -11.01 C 14.34 -8.89 C 16.79 -8.89 C 18.01 -6.77 C 15.58 -9.61 C 13.12 -9.61 C 19.26 -7.48 O 9.55 -12.75 31 1 -2 32 2 -2 34 3 -1 26 4 -2 29 5 -2 29 6 -1 30 7 -1 33 8 -2 35 9 -1 36 10 -1 11 24 2 12 24 1 27 13 -2 28 14 -2 15 17 1 15 25 2 16 18 1 16 26 1 17 32 1 18 37 1 19 21 1 19 31 1 20 22 1 20 33 1 21 35 1 22 37 1 23 27 1 23 36 1 37 24 -1 25 33 1 25 34 1 26 30 1 27 28 1 28 29 1 29 31 1 30 34 1 31 36 1 32 35 1 32 36 1 33 35 1 34 37 1 6 38 1', '38 42 H 13.12 -12.14 H 14.34 -9.92 H 18.01 -7.99 C:21 19.25 -3.21 C:24 12.71 -12.92 C:65 10.94 -12.94 C:17 16.79 -4.62 C:24 16.79 -10.29 C:17 15.58 -8.20 C:17 13.12 -8.20 O 20.48 -9.56 O 21.69 -7.48 O 9.42 -8.93 O 9.42 -11.70 C:125 15.58 -6.77 C:31 20.52 -5.35 C:24 14.34 -7.48 C:37 20.52 -6.77 C:19 14.34 -11.73 C:29 18.01 -9.61 C:34 15.58 -11.01 C:25 19.26 -8.89 C:42 11.88 -8.89 C:180 20.48 -8.18 C:139 16.79 -7.48 C:39 19.26 -4.62 C:66 10.64 -9.61 C:74 10.64 -11.01 C:45 11.88 -11.73 C:40 18.01 -5.35 C:49 13.12 -11.01 C:48 14.34 -8.89 C:42 16.79 -8.89 C:53 18.01 -6.77 C:40 15.58 -9.61 C:38 13.12 -9.61 C:48 19.26 -7.48 O 9.55 -12.75 31 1 -2 32 2 -2 34 3 -1 26 4 -2 29 5 -2 29 6 -1 30 7 -1 33 8 -2 35 9 -1 36 10 -1 11 24 2 12 24 1 27 13 -2 28 14 -2 15 17 1 15 25 2 16 18 1 16 26 1 17 32 1 18 37 1 19 21 1 19 31 1 20 22 1 20 33 1 21 35 1 22 37 1 23 27 1 23 36 1 37 24 -1 25 33 1 25 34 1 26 30 1 27 28 1 28 29 1 29 31 1 30 34 1 31 36 1 32 35 1 32 36 1 33 35 1 34 37 1 6 38 1', 'C30H48O5', 488.342, 'P', 'Enc-857a', 406, '', '', '3', 1, NULL, NULL),
(3225, '3b-Acetoxy-l8aH,19a,28,20ab-ursanolide', '', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@@:5]56[CH2:6][CH2:7][C@:8]1([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@@:13]3([H])[C@@:14]1([CH3:27])[CH2:15][CH2:16][C@:17]24[CH2:22][CH2:21][C@@:20]([CH3:30])(O[C:28]2=O)[C@@H:19]([CH3:29])[C@:18]34[H])[C@@:10]5([CH3:25])[CH2:1][CH2:2][C@H:3](O[C:3001]([CH3:3002])=O)[C@:4]6([CH3:23])[CH3:24]', '[H][C@@]56CC[C@]1(C)[C@]([H])(CC[C@@]3([H])[C@@]1(C)CC[C@]24CC[C@@](C)(OC2=O)[C@@H](C)[C@]34[H])[C@@]5(C)CC[C@H](OC(C)=O)[C@]6(C)C', '[H][C@@:56]56[CH2:18][CH2:34][C@:41]1([CH3:16])[C@:51]([H])([CH2:21][CH2:25][C@@:42]3([H])[C@@:42]1([CH3:14])[CH2:27][CH2:32][C@:35]24[CH2:28][CH2:27][C@@:84]([CH3:19])(O[C:186]2=O)[C@@H:43]([CH3:24])[C@:48]34[H])[C@@:37]5([CH3:16])[CH2:39][CH2:24][C@H:81](O[C:171]([CH3:21])=O)[C@:38]6([CH3:28])[CH3:16]', '40 45 H 14.12 -15.06 H 15.29 -12.94 H 17.64 -9.47 H 18.82 -11.08 C:3002 8.27 -14.63 C:29 17.64 -7.84 C:23 13.73 -15.79 C:24 12.04 -15.81 C:30 20.00 -6.49 C:25 14.12 -11.27 C:26 16.47 -11.27 C:27 17.64 -13.30 O 9.45 -12.63 O 21.33 -12.67 C:2 11.76 -12.64 C:1 12.93 -11.95 C:21 21.22 -8.54 C:6 15.29 -14.68 C:11 15.29 -10.58 C:12 16.47 -9.90 C:7 16.47 -13.99 C:15 18.82 -12.64 C:22 21.22 -9.90 C:16 20.01 -11.95 O 10.59 -14.66 O 19.99 -9.24 C:3001 9.44 -13.96 C:28 21.22 -11.27 C:19 18.82 -8.54 C:3 11.76 -13.99 C:4 12.93 -14.68 C:20 20.01 -7.84 C:5 14.12 -13.99 C:9 15.29 -11.95 C:13 17.64 -10.58 C:10 14.12 -12.64 C:8 16.47 -12.64 C:14 17.64 -11.95 C:17 20.01 -10.58 C:18 18.82 -9.90 33 1 -2 34 2 -2 35 3 -1 40 4 -2 5 27 1 29 6 -2 31 7 -2 31 8 -1 32 9 -2 36 10 -1 37 11 -1 38 12 -2 13 27 2 14 28 2 15 16 1 15 30 1 16 36 1 17 23 1 17 32 1 18 21 1 18 33 1 19 20 1 19 34 1 20 35 1 21 37 1 22 24 1 22 38 1 23 39 1 24 39 1 25 27 1 30 25 -1 26 28 1 32 26 -1 39 28 -1 29 32 1 29 40 1 30 31 1 31 33 1 33 36 1 34 36 1 34 37 1 35 38 1 35 40 1 37 38 1 39 40 1', '40 45 H 14.12 -15.06 H 15.29 -12.94 H 17.64 -9.47 H 18.82 -11.08 C 8.27 -14.63 C 17.64 -7.84 C 13.73 -15.79 C 12.04 -15.81 C 20.00 -6.49 C 14.12 -11.27 C 16.47 -11.27 C 17.64 -13.30 O 9.45 -12.63 O 21.33 -12.67 C 11.76 -12.64 C 12.93 -11.95 C 21.22 -8.54 C 15.29 -14.68 C 15.29 -10.58 C 16.47 -9.90 C 16.47 -13.99 C 18.82 -12.64 C 21.22 -9.90 C 20.01 -11.95 O 10.59 -14.66 O 19.99 -9.24 C 9.44 -13.96 C 21.22 -11.27 C 18.82 -8.54 C 11.76 -13.99 C 12.93 -14.68 C 20.01 -7.84 C 14.12 -13.99 C 15.29 -11.95 C 17.64 -10.58 C 14.12 -12.64 C 16.47 -12.64 C 17.64 -11.95 C 20.01 -10.58 C 18.82 -9.90 33 1 -2 34 2 -2 35 3 -1 40 4 -2 5 27 1 29 6 -2 31 7 -2 31 8 -1 32 9 -2 36 10 -1 37 11 -1 38 12 -2 13 27 2 14 28 2 15 16 1 15 30 1 16 36 1 17 23 1 17 32 1 18 21 1 18 33 1 19 20 1 19 34 1 20 35 1 21 37 1 22 24 1 22 38 1 23 39 1 24 39 1 25 27 1 30 25 -1 26 28 1 32 26 -1 39 28 -1 29 32 1 29 40 1 30 31 1 31 33 1 33 36 1 34 36 1 34 37 1 35 38 1 35 40 1 37 38 1 39 40 1', '40 45 H 14.12 -15.06 H 15.29 -12.94 H 17.64 -9.47 H 18.82 -11.08 C:21 8.27 -14.63 C:24 17.64 -7.84 C:28 13.73 -15.79 C:16 12.04 -15.81 C:19 20.00 -6.49 C:16 14.12 -11.27 C:16 16.47 -11.27 C:14 17.64 -13.30 O 9.45 -12.63 O 21.33 -12.67 C:24 11.76 -12.64 C:39 12.93 -11.95 C:27 21.22 -8.54 C:18 15.29 -14.68 C:21 15.29 -10.58 C:25 16.47 -9.90 C:34 16.47 -13.99 C:27 18.82 -12.64 C:28 21.22 -9.90 C:32 20.01 -11.95 O 10.59 -14.66 O 19.99 -9.24 C:171 9.44 -13.96 C:186 21.22 -11.27 C:43 18.82 -8.54 C:81 11.76 -13.99 C:38 12.93 -14.68 C:84 20.01 -7.84 C:56 14.12 -13.99 C:51 15.29 -11.95 C:42 17.64 -10.58 C:37 14.12 -12.64 C:41 16.47 -12.64 C:42 17.64 -11.95 C:35 20.01 -10.58 C:48 18.82 -9.90 33 1 -2 34 2 -2 35 3 -1 40 4 -2 5 27 1 29 6 -2 31 7 -2 31 8 -1 32 9 -2 36 10 -1 37 11 -1 38 12 -2 13 27 2 14 28 2 15 16 1 15 30 1 16 36 1 17 23 1 17 32 1 18 21 1 18 33 1 19 20 1 19 34 1 20 35 1 21 37 1 22 24 1 22 38 1 23 39 1 24 39 1 25 27 1 30 25 -1 26 28 1 32 26 -1 39 28 -1 29 32 1 29 40 1 30 31 1 31 33 1 33 36 1 34 36 1 34 37 1 35 38 1 35 40 1 37 38 1 39 40 1', 'C32H50O4', 498.372, 'C', 'Enc-864', 536, '', '', '3', 1, NULL, NULL),
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(3227, 'Myriaboric acid dimethyl ester (Iexgenin-A)', '3b,19a-Dihydroxyurs-12-en-24,28-dioic acid dimethyl ester', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@:9]34[CH2:11][CH:12]=[C:13]2[CH:18]1[C@:19]([CH3:29])(O)[C@H:20]([CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O[CH3:28001])[CH2:16][CH2:15][C@@:14]2([CH3:27])[C@:8]3([CH3:26])[CH2:7][CH2:6][C@:5]5([H])[C@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@:4]5([CH3:23])[C:24](=O)O[CH3:24001]', '[H][C@]34CC=C2C1[C@](C)(O)[C@H](C)CC[C@]1(C(=O)OC)CC[C@@]2(C)[C@]3(C)CC[C@]5([H])[C@]4(C)CC[C@H](O)[C@]5(C)C(=O)OC', '[H][C@:47]34[CH2:25][CH:129]=[C:139]2[CH:54]1[C@:78]([CH3:27])(O)[C@H:41]([CH3:16])[CH2:26][CH2:37][C@:49]1([C:178](=O)O[CH3:52])[CH2:26][CH2:29][C@@:41]2([CH3:26])[C@:41]3([CH3:17])[CH2:33][CH2:21][C@:53]5([H])[C@:42]4([CH3:16])[CH2:41][CH2:28][C@H:73](O)[C@:48]5([CH3:26])[C:177](=O)O[CH3:52]', '40 44 H 13.71 -11.84 H 12.50 -14.03 C:24001 9.84 -17.18 C:28001 22.30 -10.11 C:30 18.60 -5.15 C:29 16.15 -6.55 C:27 16.15 -12.21 C:26 14.95 -10.11 C:25 12.50 -10.11 C:23 12.09 -14.79 O 8.96 -14.81 O 19.87 -11.52 O 8.85 -13.61 O 17.21 -5.89 C:12 14.95 -8.68 C:21 19.87 -7.28 C:2 10.05 -11.53 C:11 13.71 -9.40 C:1 11.27 -10.81 C:22 19.87 -8.68 C:15 17.37 -11.53 C:6 13.71 -13.64 C:7 14.95 -12.92 C:16 18.61 -10.81 O 10.78 -16.14 O 21.09 -9.41 C:24 10.35 -14.81 C:28 19.87 -10.10 C:13 16.15 -9.40 C:20 18.61 -6.55 C:3 10.05 -12.92 C:18 17.37 -8.68 C:19 17.37 -7.28 C:14 16.15 -10.81 C:9 13.71 -10.81 C:5 12.50 -12.92 C:8 14.95 -11.53 C:10 12.50 -11.53 C:4 11.27 -13.64 C:17 18.61 -9.40 35 1 -2 36 2 -2 3 25 1 4 26 1 30 5 -2 33 6 -1 34 7 -2 37 8 -1 38 9 -1 39 10 -2 11 27 2 12 28 2 31 13 -1 33 14 -2 15 18 1 15 29 2 16 20 1 16 30 1 17 19 1 17 31 1 18 35 1 19 38 1 20 40 1 21 24 1 21 34 1 22 23 1 22 36 1 23 37 1 24 40 1 25 27 1 26 28 1 39 27 -1 40 28 -1 29 32 1 29 34 1 30 33 1 31 39 1 32 33 1 32 40 1 34 37 1 35 37 1 35 38 1 36 38 1 36 39 1', '40 44 H 13.71 -11.84 H 12.50 -14.03 C 9.84 -17.18 C 22.30 -10.11 C 18.60 -5.15 C 16.15 -6.55 C 16.15 -12.21 C 14.95 -10.11 C 12.50 -10.11 C 12.09 -14.79 O 8.96 -14.81 O 19.87 -11.52 O 8.85 -13.61 O 17.21 -5.89 C 14.95 -8.68 C 19.87 -7.28 C 10.05 -11.53 C 13.71 -9.40 C 11.27 -10.81 C 19.87 -8.68 C 17.37 -11.53 C 13.71 -13.64 C 14.95 -12.92 C 18.61 -10.81 O 10.78 -16.14 O 21.09 -9.41 C 10.35 -14.81 C 19.87 -10.10 C 16.15 -9.40 C 18.61 -6.55 C 10.05 -12.92 C 17.37 -8.68 C 17.37 -7.28 C 16.15 -10.81 C 13.71 -10.81 C 12.50 -12.92 C 14.95 -11.53 C 12.50 -11.53 C 11.27 -13.64 C 18.61 -9.40 35 1 -2 36 2 -2 3 25 1 4 26 1 30 5 -2 33 6 -1 34 7 -2 37 8 -1 38 9 -1 39 10 -2 11 27 2 12 28 2 31 13 -1 33 14 -2 15 18 1 15 29 2 16 20 1 16 30 1 17 19 1 17 31 1 18 35 1 19 38 1 20 40 1 21 24 1 21 34 1 22 23 1 22 36 1 23 37 1 24 40 1 25 27 1 26 28 1 39 27 -1 40 28 -1 29 32 1 29 34 1 30 33 1 31 39 1 32 33 1 32 40 1 34 37 1 35 37 1 35 38 1 36 38 1 36 39 1', '40 44 H 13.71 -11.84 H 12.50 -14.03 C:52 9.84 -17.18 C:52 22.30 -10.11 C:16 18.60 -5.15 C:27 16.15 -6.55 C:26 16.15 -12.21 C:17 14.95 -10.11 C:16 12.50 -10.11 C:26 12.09 -14.79 O 8.96 -14.81 O 19.87 -11.52 O 8.85 -13.61 O 17.21 -5.89 C:129 14.95 -8.68 C:26 19.87 -7.28 C:28 10.05 -11.53 C:25 13.71 -9.40 C:41 11.27 -10.81 C:37 19.87 -8.68 C:29 17.37 -11.53 C:21 13.71 -13.64 C:33 14.95 -12.92 C:26 18.61 -10.81 O 10.78 -16.14 O 21.09 -9.41 C:177 10.35 -14.81 C:178 19.87 -10.10 C:139 16.15 -9.40 C:41 18.61 -6.55 C:73 10.05 -12.92 C:54 17.37 -8.68 C:78 17.37 -7.28 C:41 16.15 -10.81 C:47 13.71 -10.81 C:53 12.50 -12.92 C:41 14.95 -11.53 C:42 12.50 -11.53 C:48 11.27 -13.64 C:49 18.61 -9.40 35 1 -2 36 2 -2 3 25 1 4 26 1 30 5 -2 33 6 -1 34 7 -2 37 8 -1 38 9 -1 39 10 -2 11 27 2 12 28 2 31 13 -1 33 14 -2 15 18 1 15 29 2 16 20 1 16 30 1 17 19 1 17 31 1 18 35 1 19 38 1 20 40 1 21 24 1 21 34 1 22 23 1 22 36 1 23 37 1 24 40 1 25 27 1 26 28 1 39 27 -1 40 28 -1 29 32 1 29 34 1 30 33 1 31 39 1 32 33 1 32 40 1 34 37 1 35 37 1 35 38 1 36 38 1 36 39 1', 'C32H50O6', 530.355, 'C', 'Enc-871b', 1640, '', '', '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
(3228, '', '3-Oxo-23,24-diacethoxy-19a-hydroxyurs-12-en-28-oic acid', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@:9]34[CH2:11][CH:12]=[C:13]2[CH:18]1[C@:19]([CH3:29])(O)[C@H:20]([CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O)[CH2:16][CH2:15][C@@:14]2([CH3:27])[C@:8]3([CH3:26])[CH2:7][CH2:6][C@:5]5([H])[C@:10]4([CH3:25])[CH2:1][CH2:2][C:3](=O)[C@@:4]5([CH2:24]O[C:24001]([CH3:24002])=O)[CH2:23]O[C:23001]([CH3:23002])=O', '[H][C@]34CC=C2C1[C@](C)(O)[C@H](C)CC[C@]1(C(=O)O)CC[C@@]2(C)[C@]3(C)CC[C@]5([H])[C@]4(C)CCC(=O)[C@@]5(COC(C)=O)COC(C)=O', '[H][C@:47]34[CH2:24][CH:129]=[C:138]2[CH:53]1[C@:73]([CH3:27])(O)[C@H:41]([CH3:16])[CH2:26][CH2:37][C@:48]1([C:184](=O)O)[CH2:25][CH2:28][C@@:41]2([CH3:24])[C@:40]3([CH3:17])[CH2:33][CH2:19][C@:50]5([H])[C@:36]4([CH3:15])[CH2:39][CH2:35][C:210](=O)[C@@:55]5([CH2:63]O[C:171]([CH3:21])=O)[CH2:64]O[C:171]([CH3:21])=O', '44 48 H 15.24 -11.32 H 14.03 -13.52 C:24002 10.49 -16.72 C:23002 14.87 -17.70 C:30 20.11 -4.63 C:29 17.67 -6.03 C:27 17.67 -11.70 C:26 16.48 -9.58 C:25 14.03 -9.58 O 8.39 -15.51 O 16.05 -15.56 O 21.39 -10.97 O 10.38 -13.10 O 22.59 -8.88 O 18.72 -5.37 C:12 16.48 -8.15 C:2 11.59 -11.00 C:21 21.37 -6.76 C:11 15.24 -8.87 C:1 12.80 -10.28 C:22 21.37 -8.15 C:15 18.88 -11.00 C:6 15.24 -13.13 C:7 16.48 -12.41 C:16 20.12 -10.28 C:24 11.89 -14.30 C:23 13.62 -14.28 O 10.48 -14.30 O 13.62 -15.67 C:24001 9.79 -15.51 C:23001 14.87 -16.31 C:28 21.37 -9.57 C:3 11.59 -12.41 C:13 17.67 -8.87 C:20 20.12 -6.03 C:18 18.88 -8.15 C:19 18.88 -6.76 C:14 17.67 -10.28 C:9 15.24 -10.28 C:5 14.03 -12.41 C:8 16.48 -11.00 C:10 14.03 -11.00 C:17 20.12 -8.87 C:4 12.80 -13.13 39 1 -2 40 2 -2 3 30 1 4 31 1 35 5 -2 37 6 -1 38 7 -2 41 8 -1 42 9 -1 10 30 2 11 31 2 12 32 2 13 33 2 14 32 1 37 15 -2 16 19 1 16 34 2 17 20 1 17 33 1 18 21 1 18 35 1 19 39 1 20 42 1 21 43 1 22 25 1 22 38 1 23 24 1 23 40 1 24 41 1 25 43 1 26 28 1 44 26 -1 27 29 1 44 27 -2 28 30 1 29 31 1 43 32 -1 33 44 1 34 36 1 34 38 1 35 37 1 36 37 1 36 43 1 38 41 1 39 41 1 39 42 1 40 42 1 40 44 1', '44 48 H 15.24 -11.32 H 14.03 -13.52 C 10.49 -16.72 C 14.87 -17.70 C 20.11 -4.63 C 17.67 -6.03 C 17.67 -11.70 C 16.48 -9.58 C 14.03 -9.58 O 8.39 -15.51 O 16.05 -15.56 O 21.39 -10.97 O 10.38 -13.10 O 22.59 -8.88 O 18.72 -5.37 C 16.48 -8.15 C 11.59 -11.00 C 21.37 -6.76 C 15.24 -8.87 C 12.80 -10.28 C 21.37 -8.15 C 18.88 -11.00 C 15.24 -13.13 C 16.48 -12.41 C 20.12 -10.28 C 11.89 -14.30 C 13.62 -14.28 O 10.48 -14.30 O 13.62 -15.67 C 9.79 -15.51 C 14.87 -16.31 C 21.37 -9.57 C 11.59 -12.41 C 17.67 -8.87 C 20.12 -6.03 C 18.88 -8.15 C 18.88 -6.76 C 17.67 -10.28 C 15.24 -10.28 C 14.03 -12.41 C 16.48 -11.00 C 14.03 -11.00 C 20.12 -8.87 C 12.80 -13.13 39 1 -2 40 2 -2 3 30 1 4 31 1 35 5 -2 37 6 -1 38 7 -2 41 8 -1 42 9 -1 10 30 2 11 31 2 12 32 2 13 33 2 14 32 1 37 15 -2 16 19 1 16 34 2 17 20 1 17 33 1 18 21 1 18 35 1 19 39 1 20 42 1 21 43 1 22 25 1 22 38 1 23 24 1 23 40 1 24 41 1 25 43 1 26 28 1 44 26 -1 27 29 1 44 27 -2 28 30 1 29 31 1 43 32 -1 33 44 1 34 36 1 34 38 1 35 37 1 36 37 1 36 43 1 38 41 1 39 41 1 39 42 1 40 42 1 40 44 1', '44 48 H 15.24 -11.32 H 14.03 -13.52 C:21 10.49 -16.72 C:21 14.87 -17.70 C:16 20.11 -4.63 C:27 17.67 -6.03 C:24 17.67 -11.70 C:17 16.48 -9.58 C:15 14.03 -9.58 O 8.39 -15.51 O 16.05 -15.56 O 21.39 -10.97 O 10.38 -13.10 O 22.59 -8.88 O 18.72 -5.37 C:129 16.48 -8.15 C:35 11.59 -11.00 C:26 21.37 -6.76 C:24 15.24 -8.87 C:39 12.80 -10.28 C:37 21.37 -8.15 C:28 18.88 -11.00 C:19 15.24 -13.13 C:33 16.48 -12.41 C:25 20.12 -10.28 C:63 11.89 -14.30 C:64 13.62 -14.28 O 10.48 -14.30 O 13.62 -15.67 C:171 9.79 -15.51 C:171 14.87 -16.31 C:184 21.37 -9.57 C:210 11.59 -12.41 C:138 17.67 -8.87 C:41 20.12 -6.03 C:53 18.88 -8.15 C:73 18.88 -6.76 C:41 17.67 -10.28 C:47 15.24 -10.28 C:50 14.03 -12.41 C:40 16.48 -11.00 C:36 14.03 -11.00 C:48 20.12 -8.87 C:55 12.80 -13.13 39 1 -2 40 2 -2 3 30 1 4 31 1 35 5 -2 37 6 -1 38 7 -2 41 8 -1 42 9 -1 10 30 2 11 31 2 12 32 2 13 33 2 14 32 1 37 15 -2 16 19 1 16 34 2 17 20 1 17 33 1 18 21 1 18 35 1 19 39 1 20 42 1 21 43 1 22 25 1 22 38 1 23 24 1 23 40 1 24 41 1 25 43 1 26 28 1 44 26 -1 27 29 1 44 27 -2 28 30 1 29 31 1 43 32 -1 33 44 1 34 36 1 34 38 1 35 37 1 36 37 1 36 43 1 38 41 1 39 41 1 39 42 1 40 42 1 40 44 1', 'C34H50O8', 586.375, 'C', 'Enc-874', 1967, '', '', '3', 1, NULL, NULL),
(3229, '6b-Hydroxytormenic acid', '2a,3b,6b,19a-Tetrahydroxyurs-12-en-28-oic acid', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@:9]34[CH2:11][CH:12]=[C:13]1[C@@:14]([CH3:27])([CH2:15][CH2:16][C@@:17]2([C:28](=O)O)[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@@:19]([CH3:29])(O)[C@@:18]12[H])[C@:8]3([CH3:26])[CH2:7][C@@H:6](O)[C@@:5]5([H])[C@@:4]([CH3:23])([CH3:24])[C@@H:3](O)[C@H:2](O)[CH2:1][C@:10]45[CH3:25]', '[H][C@]34CC=C1[C@@](C)(CC[C@@]2(C(=O)O)CC[C@@H](C)[C@@](C)(O)[C@@]12[H])[C@]3(C)C[C@@H](O)[C@@]5([H])[C@@](C)(C)[C@@H](O)[C@H](O)C[C@]45C', '[H][C@:49]34[CH2:25][CH:130]=[C:139]1[C@@:42]([CH3:25])([CH2:30][CH2:28][C@@:50]2([C:182](=O)O)[CH2:39][CH2:27][C@@H:43]([CH3:19])[C@@:74]([CH3:27])(O)[C@@:55]12[H])[C@:41]3([CH3:19])[CH2:42][C@@H:69](O)[C@@:39]5([H])[C@@:57]([CH3:29])([CH3:17])[C@@H:85](O)[C@H:70](O)[CH2:50][C@:40]45[CH3:19]', '39 43 H 14.32 -12.89 H 18.01 -10.94 H 13.11 -15.10 C:30 19.25 -6.17 C:23 12.70 -15.87 C:24 10.95 -15.89 C:29 16.78 -7.59 C:27 16.78 -13.27 C:26 15.57 -11.15 C:25 13.11 -11.15 O 20.47 -12.53 O 21.68 -10.42 O 9.43 -11.90 O 14.33 -16.10 O 9.43 -14.67 O 18.01 -6.92 C:12 15.57 -9.72 C:21 20.51 -8.31 C:11 14.32 -10.44 C:22 20.51 -9.72 C:15 18.01 -12.58 C:16 19.26 -11.86 C:1 11.87 -11.86 C:7 15.57 -13.99 C:28 20.47 -11.13 C:13 16.78 -10.44 C:20 19.26 -7.59 C:2 10.65 -12.58 C:6 14.32 -14.70 C:3 10.65 -13.99 C:4 11.87 -14.70 C:19 18.01 -8.31 C:9 14.32 -11.86 C:14 16.78 -11.86 C:18 18.01 -9.72 C:5 13.11 -13.99 C:8 15.57 -12.58 C:10 13.11 -12.58 C:17 19.26 -10.44 33 1 -2 35 2 -1 36 3 -2 27 4 -2 31 5 -2 31 6 -1 32 7 -1 34 8 -2 37 9 -1 38 10 -1 11 25 2 12 25 1 28 13 -2 29 14 -1 30 15 -1 32 16 -2 17 19 1 17 26 2 18 20 1 18 27 1 19 33 1 20 39 1 21 22 1 21 34 1 22 39 1 23 28 1 23 38 1 24 29 1 24 37 1 39 25 -1 26 34 1 26 35 1 27 32 1 28 30 1 29 36 1 30 31 1 31 36 1 32 35 1 33 37 1 33 38 1 34 37 1 35 39 1 36 38 1', '39 43 H 14.32 -12.89 H 18.01 -10.94 H 13.11 -15.10 C 19.25 -6.17 C 12.70 -15.87 C 10.95 -15.89 C 16.78 -7.59 C 16.78 -13.27 C 15.57 -11.15 C 13.11 -11.15 O 20.47 -12.53 O 21.68 -10.42 O 9.43 -11.90 O 14.33 -16.10 O 9.43 -14.67 O 18.01 -6.92 C 15.57 -9.72 C 20.51 -8.31 C 14.32 -10.44 C 20.51 -9.72 C 18.01 -12.58 C 19.26 -11.86 C 11.87 -11.86 C 15.57 -13.99 C 20.47 -11.13 C 16.78 -10.44 C 19.26 -7.59 C 10.65 -12.58 C 14.32 -14.70 C 10.65 -13.99 C 11.87 -14.70 C 18.01 -8.31 C 14.32 -11.86 C 16.78 -11.86 C 18.01 -9.72 C 13.11 -13.99 C 15.57 -12.58 C 13.11 -12.58 C 19.26 -10.44 33 1 -2 35 2 -1 36 3 -2 27 4 -2 31 5 -2 31 6 -1 32 7 -1 34 8 -2 37 9 -1 38 10 -1 11 25 2 12 25 1 28 13 -2 29 14 -1 30 15 -1 32 16 -2 17 19 1 17 26 2 18 20 1 18 27 1 19 33 1 20 39 1 21 22 1 21 34 1 22 39 1 23 28 1 23 38 1 24 29 1 24 37 1 39 25 -1 26 34 1 26 35 1 27 32 1 28 30 1 29 36 1 30 31 1 31 36 1 32 35 1 33 37 1 33 38 1 34 37 1 35 39 1 36 38 1', '39 43 H 14.32 -12.89 H 18.01 -10.94 H 13.11 -15.10 C:19 19.25 -6.17 C:29 12.70 -15.87 C:17 10.95 -15.89 C:27 16.78 -7.59 C:25 16.78 -13.27 C:19 15.57 -11.15 C:19 13.11 -11.15 O 20.47 -12.53 O 21.68 -10.42 O 9.43 -11.90 O 14.33 -16.10 O 9.43 -14.67 O 18.01 -6.92 C:130 15.57 -9.72 C:27 20.51 -8.31 C:25 14.32 -10.44 C:39 20.51 -9.72 C:30 18.01 -12.58 C:28 19.26 -11.86 C:50 11.87 -11.86 C:42 15.57 -13.99 C:182 20.47 -11.13 C:139 16.78 -10.44 C:43 19.26 -7.59 C:70 10.65 -12.58 C:69 14.32 -14.70 C:85 10.65 -13.99 C:57 11.87 -14.70 C:74 18.01 -8.31 C:49 14.32 -11.86 C:42 16.78 -11.86 C:55 18.01 -9.72 C:39 13.11 -13.99 C:41 15.57 -12.58 C:40 13.11 -12.58 C:50 19.26 -10.44 33 1 -2 35 2 -1 36 3 -2 27 4 -2 31 5 -2 31 6 -1 32 7 -1 34 8 -2 37 9 -1 38 10 -1 11 25 2 12 25 1 28 13 -2 29 14 -1 30 15 -1 32 16 -2 17 19 1 17 26 2 18 20 1 18 27 1 19 33 1 20 39 1 21 22 1 21 34 1 22 39 1 23 28 1 23 38 1 24 29 1 24 37 1 39 25 -1 26 34 1 26 35 1 27 32 1 28 30 1 29 36 1 30 31 1 31 36 1 32 35 1 33 37 1 33 38 1 34 37 1 35 39 1 36 38 1', 'C30H48O6', 504.341, 'P', 'Enc-880b', 757, 'Igual a M-238', '', '3', 1, NULL, NULL),
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(3231, '3b-Acetoxy-16a-hydroxy-19a,20b-ursan-28,19b-olide', '', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@@:5]56[CH2:6][CH2:7][C@:8]1([CH3:26])[C@:9]([H])([CH2:11][CH2:12][CH:13]3[C@@:14]1([CH3:27])[CH2:15][C@@H:16](O)[C@:17]24[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@@:19]([CH3:29])(O[C:28]2=O)[C@@:18]34[H])[C@@:10]5([CH3:25])[CH2:1][CH2:2][C@H:3](O[C:3001]([CH3:3002])=O)[C@@:4]6([CH3:24])[CH3:23]', '[H][C@@]56CC[C@]1(C)[C@]([H])(CCC3[C@@]1(C)C[C@@H](O)[C@]24CC[C@@H](C)[C@@](C)(OC2=O)[C@@]34[H])[C@@]5(C)CC[C@H](OC(C)=O)[C@@]6(C)C', '[H][C@@:9999]56[CH2:9999][CH2:9999][C@:9999]1([CH3:9999])[C@:9999]([H])([CH2:9999][CH2:9999][CH:9999]3[C@@:9999]1([CH3:9999])[CH2:9999][C@@H:76](O)[C@:50]24[CH2:9999][CH2:9999][C@@H:9999]([CH3:9999])[C@@:96]([CH3:9999])(O[C:211]2=O)[C@@:9999]34[H])[C@@:9999]5([CH3:9999])[CH2:9999][CH2:9999][C@H:80](O[C:171]([CH3:21])=O)[C@@:9999]6([CH3:9999])[CH3:9999]', '40 45 H 14.31 -15.16 H 15.50 -13.00 H 19.10 -11.10 C:3002 8.35 -14.70 C:30 20.32 -6.42 C:24 12.20 -15.93 C:23 13.91 -15.91 C:27 17.90 -13.37 C:29 17.90 -7.80 C:25 14.31 -11.31 C:26 16.71 -11.31 O 9.55 -12.66 O 22.79 -10.75 O 21.53 -12.69 C:21 21.54 -8.51 C:2 11.90 -12.69 C:12 16.71 -9.90 C:11 15.50 -10.60 C:6 15.50 -14.76 C:1 13.10 -11.99 C:7 16.71 -14.07 C:22 21.54 -9.90 C:15 19.10 -12.69 O 10.73 -14.73 O 20.86 -9.13 C:3001 9.55 -14.03 C:28 21.50 -11.29 C:20 20.33 -7.80 C:16 20.33 -11.99 C:3 11.90 -14.07 C:13 17.90 -10.60 C:4 13.10 -14.76 C:5 14.31 -14.07 C:9 15.50 -11.99 C:14 17.90 -11.99 C:19 19.10 -8.51 C:10 14.31 -12.69 C:8 16.71 -12.69 C:18 19.10 -9.90 C:17 20.33 -10.60 33 1 -2 34 2 -2 39 3 -1 4 26 1 28 5 -2 32 6 -1 32 7 -2 35 8 -2 36 9 -2 37 10 -1 38 11 -1 12 26 2 13 27 2 29 14 -2 15 22 1 15 28 1 16 20 1 16 30 1 17 18 1 17 31 1 18 34 1 19 21 1 19 33 1 20 37 1 21 38 1 22 40 1 23 29 1 23 35 1 24 26 1 30 24 -1 25 27 1 36 25 -1 40 27 -1 28 36 1 29 40 1 30 32 1 31 35 1 31 39 1 32 33 1 33 37 1 34 37 1 34 38 1 35 38 1 36 39 1 39 40 1', '40 45 H 14.31 -15.16 H 15.50 -13.00 H 19.10 -11.10 C 8.35 -14.70 C 20.32 -6.42 C 12.20 -15.93 C 13.91 -15.91 C 17.90 -13.37 C 17.90 -7.80 C 14.31 -11.31 C 16.71 -11.31 O 9.55 -12.66 O 22.79 -10.75 O 21.53 -12.69 C 21.54 -8.51 C 11.90 -12.69 C 16.71 -9.90 C 15.50 -10.60 C 15.50 -14.76 C 13.10 -11.99 C 16.71 -14.07 C 21.54 -9.90 C 19.10 -12.69 O 10.73 -14.73 O 20.86 -9.13 C 9.55 -14.03 C 21.50 -11.29 C 20.33 -7.80 C 20.33 -11.99 C 11.90 -14.07 C 17.90 -10.60 C 13.10 -14.76 C 14.31 -14.07 C 15.50 -11.99 C 17.90 -11.99 C 19.10 -8.51 C 14.31 -12.69 C 16.71 -12.69 C 19.10 -9.90 C 20.33 -10.60 33 1 -2 34 2 -2 39 3 -1 4 26 1 28 5 -2 32 6 -1 32 7 -2 35 8 -2 36 9 -2 37 10 -1 38 11 -1 12 26 2 13 27 2 29 14 -2 15 22 1 15 28 1 16 20 1 16 30 1 17 18 1 17 31 1 18 34 1 19 21 1 19 33 1 20 37 1 21 38 1 22 40 1 23 29 1 23 35 1 24 26 1 30 24 -1 25 27 1 36 25 -1 40 27 -1 28 36 1 29 40 1 30 32 1 31 35 1 31 39 1 32 33 1 33 37 1 34 37 1 34 38 1 35 38 1 36 39 1 39 40 1', '40 45 H 14.31 -15.16 H 15.50 -13.00 H 19.10 -11.10 C:21 8.35 -14.70 C 20.32 -6.42 C 12.20 -15.93 C 13.91 -15.91 C 17.90 -13.37 C 17.90 -7.80 C 14.31 -11.31 C 16.71 -11.31 O 9.55 -12.66 O 22.79 -10.75 O 21.53 -12.69 C 21.54 -8.51 C 11.90 -12.69 C 16.71 -9.90 C 15.50 -10.60 C 15.50 -14.76 C 13.10 -11.99 C 16.71 -14.07 C 21.54 -9.90 C 19.10 -12.69 O 10.73 -14.73 O 20.86 -9.13 C:171 9.55 -14.03 C:211 21.50 -11.29 C 20.33 -7.80 C:76 20.33 -11.99 C:80 11.90 -14.07 C 17.90 -10.60 C 13.10 -14.76 C 14.31 -14.07 C 15.50 -11.99 C 17.90 -11.99 C:96 19.10 -8.51 C 14.31 -12.69 C 16.71 -12.69 C 19.10 -9.90 C:50 20.33 -10.60 33 1 -2 34 2 -2 39 3 -1 4 26 1 28 5 -2 32 6 -1 32 7 -2 35 8 -2 36 9 -2 37 10 -1 38 11 -1 12 26 2 13 27 2 29 14 -2 15 22 1 15 28 1 16 20 1 16 30 1 17 18 1 17 31 1 18 34 1 19 21 1 19 33 1 20 37 1 21 38 1 22 40 1 23 29 1 23 35 1 24 26 1 30 24 -1 25 27 1 36 25 -1 40 27 -1 28 36 1 29 40 1 30 32 1 31 35 1 31 39 1 32 33 1 33 37 1 34 37 1 34 38 1 35 38 1 36 39 1 39 40 1', 'C32H50O5', 514.363, 'C', 'Enc-893', 1095, '', '', '3', 1, NULL, NULL),
(3232, 'Cecropiacic acid trimethyl ester', '19a-Hydroxy-2,3-secours-12-en-2,3,28-trioic acid trimethyl ester', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@@:5]4([C@@:4]([CH3:23])([CH3:24])[C:3](=O)O[CH3:3001])[CH2:6][CH2:7][C@@:8]3([CH3:26])[C@:14]2([CH3:27])[CH2:15][CH2:16][C@@:17]1([C:28](=O)O[CH3:28001])[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@@:19]([CH3:29])(O)[C@@:18]1([H])[C:13]2=[CH:12][CH2:11][C@:9]3([H])[C@@:10]4([CH3:25])[CH2:1][C:2](=O)O[CH3:2001]', '[H][C@@]4([C@@](C)(C)C(=O)OC)CC[C@@]3(C)[C@]2(C)CC[C@@]1(C(=O)OC)CC[C@@H](C)[C@@](C)(O)[C@@]1([H])C2=CC[C@]3([H])[C@@]4(C)CC(=O)OC', '[H][C@@:48]4([C@@:46]([CH3:24])([CH3:16])[C:180](=O)O[CH3:51])[CH2:21][CH2:32][C@@:42]3([CH3:19])[C@:42]2([CH3:27])[CH2:28][CH2:26][C@@:48]1([C:178](=O)O[CH3:52])[CH2:37][CH2:26][C@@H:41]([CH3:24])[C@@:73]([CH3:28])(O)[C@@:53]1([H])[C:138]2=[CH:129][CH2:24][C@:39]3([H])[C@@:40]4([CH3:17])[CH2:41][C:172](=O)O[CH3:52]', '43 46 H 13.12 -12.15 H 14.34 -9.93 H 18.02 -7.98 C:2001 10.65 -5.42 C:3001 8.23 -10.98 C:28001 22.89 -8.17 C:30 19.27 -3.20 C:24 10.96 -12.93 C:23 12.71 -12.91 C:29 16.79 -4.62 C:26 15.58 -8.19 C:27 16.79 -10.31 C:25 13.12 -8.19 O 13.07 -6.80 O 10.66 -9.64 O 20.48 -9.58 O 18.03 -3.95 C:21 20.52 -5.34 C:11 14.34 -7.48 C:12 15.58 -6.76 C:6 14.34 -11.75 C:7 15.58 -11.03 C:15 18.02 -9.63 C:22 20.52 -6.76 C:16 19.28 -8.90 C:1 11.89 -8.90 O 10.66 -6.82 O 9.43 -11.70 O 21.69 -7.48 C:2 11.88 -7.50 C:3 10.66 -11.03 C:28 20.48 -8.17 C:20 19.28 -4.62 C:4 11.89 -11.75 C:19 18.02 -5.34 C:5 13.12 -11.03 C:9 14.34 -8.90 C:13 16.79 -7.48 C:8 15.58 -9.63 C:14 16.79 -8.90 C:10 13.12 -9.63 C:18 18.02 -6.76 C:17 19.28 -7.48 36 1 -2 37 2 -2 42 3 -1 4 27 1 5 28 1 6 29 1 33 7 -2 34 8 -1 34 9 -2 35 10 -1 39 11 -1 40 12 -2 41 13 -1 14 30 2 15 31 2 16 32 2 35 17 -2 18 24 1 18 33 1 19 20 1 19 37 1 20 38 2 21 22 1 21 36 1 22 39 1 23 25 1 23 40 1 24 43 1 25 43 1 26 30 1 26 41 1 27 30 1 28 31 1 29 32 1 31 34 1 43 32 -1 33 35 1 34 36 1 35 42 1 36 41 1 37 39 1 37 41 1 38 40 1 38 42 1 39 40 1 42 43 1', '43 46 H 13.12 -12.15 H 14.34 -9.93 H 18.02 -7.98 C 10.65 -5.42 C 8.23 -10.98 C 22.89 -8.17 C 19.27 -3.20 C 10.96 -12.93 C 12.71 -12.91 C 16.79 -4.62 C 15.58 -8.19 C 16.79 -10.31 C 13.12 -8.19 O 13.07 -6.80 O 10.66 -9.64 O 20.48 -9.58 O 18.03 -3.95 C 20.52 -5.34 C 14.34 -7.48 C 15.58 -6.76 C 14.34 -11.75 C 15.58 -11.03 C 18.02 -9.63 C 20.52 -6.76 C 19.28 -8.90 C 11.89 -8.90 O 10.66 -6.82 O 9.43 -11.70 O 21.69 -7.48 C 11.88 -7.50 C 10.66 -11.03 C 20.48 -8.17 C 19.28 -4.62 C 11.89 -11.75 C 18.02 -5.34 C 13.12 -11.03 C 14.34 -8.90 C 16.79 -7.48 C 15.58 -9.63 C 16.79 -8.90 C 13.12 -9.63 C 18.02 -6.76 C 19.28 -7.48 36 1 -2 37 2 -2 42 3 -1 4 27 1 5 28 1 6 29 1 33 7 -2 34 8 -1 34 9 -2 35 10 -1 39 11 -1 40 12 -2 41 13 -1 14 30 2 15 31 2 16 32 2 35 17 -2 18 24 1 18 33 1 19 20 1 19 37 1 20 38 2 21 22 1 21 36 1 22 39 1 23 25 1 23 40 1 24 43 1 25 43 1 26 30 1 26 41 1 27 30 1 28 31 1 29 32 1 31 34 1 43 32 -1 33 35 1 34 36 1 35 42 1 36 41 1 37 39 1 37 41 1 38 40 1 38 42 1 39 40 1 42 43 1', '43 46 H 13.12 -12.15 H 14.34 -9.93 H 18.02 -7.98 C:52 10.65 -5.42 C:51 8.23 -10.98 C:52 22.89 -8.17 C:24 19.27 -3.20 C:16 10.96 -12.93 C:24 12.71 -12.91 C:28 16.79 -4.62 C:19 15.58 -8.19 C:27 16.79 -10.31 C:17 13.12 -8.19 O 13.07 -6.80 O 10.66 -9.64 O 20.48 -9.58 O 18.03 -3.95 C:26 20.52 -5.34 C:24 14.34 -7.48 C:129 15.58 -6.76 C:21 14.34 -11.75 C:32 15.58 -11.03 C:28 18.02 -9.63 C:37 20.52 -6.76 C:26 19.28 -8.90 C:41 11.89 -8.90 O 10.66 -6.82 O 9.43 -11.70 O 21.69 -7.48 C:172 11.88 -7.50 C:180 10.66 -11.03 C:178 20.48 -8.17 C:41 19.28 -4.62 C:46 11.89 -11.75 C:73 18.02 -5.34 C:48 13.12 -11.03 C:39 14.34 -8.90 C:138 16.79 -7.48 C:42 15.58 -9.63 C:42 16.79 -8.90 C:40 13.12 -9.63 C:53 18.02 -6.76 C:48 19.28 -7.48 36 1 -2 37 2 -2 42 3 -1 4 27 1 5 28 1 6 29 1 33 7 -2 34 8 -1 34 9 -2 35 10 -1 39 11 -1 40 12 -2 41 13 -1 14 30 2 15 31 2 16 32 2 35 17 -2 18 24 1 18 33 1 19 20 1 19 37 1 20 38 2 21 22 1 21 36 1 22 39 1 23 25 1 23 40 1 24 43 1 25 43 1 26 30 1 26 41 1 27 30 1 28 31 1 29 32 1 31 34 1 43 32 -1 33 35 1 34 36 1 35 42 1 36 41 1 37 39 1 37 41 1 38 40 1 38 42 1 39 40 1 42 43 1', 'C33H52O7', 560.373, 'C', 'Enc-898', 1347, '', '', '3', 1, NULL, NULL),
(3233, 'Quinovic acid acetate dimethyl ester (quinovaic acid acetate)', '3b-Acetoxyurs-12-en-27,28-dioic acid dimethyl ester', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@:9]34[CH2:11][CH:12]=[C:13]2[C@:18]1([H])[C@@H:19]([CH3:29])[C@H:20]([CH3:30])[CH2:21][CH2:22][C@:17]1([C:28](=O)O[CH3:28001])[CH2:16][CH2:15][C@@:14]2([C:27](=O)O[CH3:27001])[C@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]5([H])[C@@:4]([CH3:23])([CH3:24])[C@@H:3](O[C:3001]([CH3:3002])=O)[CH2:2][CH2:1][C@:10]45[CH3:25]', '[H][C@]34CC=C2[C@]1([H])[C@@H](C)[C@H](C)CC[C@]1(C(=O)OC)CC[C@@]2(C(=O)OC)[C@]3(C)CC[C@@]5([H])[C@@](C)(C)[C@@H](OC(C)=O)CC[C@]45C', '[H][C@:47]34[CH2:23][CH:129]=[C:132]2[C@:54]1([H])[C@@H:39]([CH3:17])[C@H:39]([CH3:21])[CH2:30][CH2:36][C@:48]1([C:178](=O)O[CH3:51])[CH2:25][CH2:25][C@@:56]2([C:175](=O)O[CH3:51])[C@:38]3([CH3:18])[CH2:37][CH2:18][C@@:56]5([H])[C@@:38]([CH3:28])([CH3:17])[C@@H:81](O[C:9999]([CH3:9999])=O)[CH2:24][CH2:39][C@:37]45[CH3:16]', '43 47 H 14.95 -13.01 H 13.74 -15.23 H 18.64 -11.07 C:28001 23.53 -11.25 C:27001 18.72 -15.28 C:3002 7.63 -14.76 C:30 19.88 -6.28 C:29 17.41 -7.70 C:23 13.33 -15.99 C:24 11.57 -16.01 C:25 13.74 -11.28 C:26 16.20 -11.28 O 8.87 -12.68 O 21.10 -12.64 O 16.47 -14.43 C:12 16.20 -9.84 C:11 14.95 -10.56 C:21 21.14 -8.43 C:2 11.28 -12.70 C:1 12.50 -11.99 C:22 21.14 -9.84 C:6 14.95 -14.83 C:7 16.20 -14.11 C:16 19.89 -11.99 C:15 18.64 -12.70 O 22.32 -10.55 O 18.72 -13.89 O 10.06 -14.79 C:3001 8.86 -14.08 C:28 21.10 -11.25 C:27 17.41 -13.39 C:13 17.41 -10.56 C:20 19.89 -7.70 C:19 18.64 -8.43 C:3 11.28 -14.11 C:4 12.50 -14.83 C:9 14.95 -11.99 C:5 13.74 -14.11 C:18 18.64 -9.84 C:10 13.74 -12.70 C:8 16.20 -12.70 C:17 19.89 -10.56 C:14 17.41 -11.99 37 1 -2 38 2 -2 39 3 -1 4 26 1 5 27 1 6 29 1 33 7 -2 34 8 -1 36 9 -2 36 10 -1 40 11 -1 41 12 -1 13 29 2 14 30 2 15 31 2 16 17 1 16 32 2 17 37 1 18 21 1 18 33 1 19 20 1 19 35 1 20 40 1 21 42 1 22 23 1 22 38 1 23 41 1 24 25 1 24 42 1 25 43 1 26 30 1 27 31 1 28 29 1 35 28 -1 42 30 -1 43 31 -2 32 39 1 32 43 1 33 34 1 34 39 1 35 36 1 36 38 1 37 40 1 37 41 1 38 40 1 39 42 1 41 43 1', '43 47 H 14.95 -13.01 H 13.74 -15.23 H 18.64 -11.07 C 23.53 -11.25 C 18.72 -15.28 C 7.63 -14.76 C 19.88 -6.28 C 17.41 -7.70 C 13.33 -15.99 C 11.57 -16.01 C 13.74 -11.28 C 16.20 -11.28 O 8.87 -12.68 O 21.10 -12.64 O 16.47 -14.43 C 16.20 -9.84 C 14.95 -10.56 C 21.14 -8.43 C 11.28 -12.70 C 12.50 -11.99 C 21.14 -9.84 C 14.95 -14.83 C 16.20 -14.11 C 19.89 -11.99 C 18.64 -12.70 O 22.32 -10.55 O 18.72 -13.89 O 10.06 -14.79 C 8.86 -14.08 C 21.10 -11.25 C 17.41 -13.39 C 17.41 -10.56 C 19.89 -7.70 C 18.64 -8.43 C 11.28 -14.11 C 12.50 -14.83 C 14.95 -11.99 C 13.74 -14.11 C 18.64 -9.84 C 13.74 -12.70 C 16.20 -12.70 C 19.89 -10.56 C 17.41 -11.99 37 1 -2 38 2 -2 39 3 -1 4 26 1 5 27 1 6 29 1 33 7 -2 34 8 -1 36 9 -2 36 10 -1 40 11 -1 41 12 -1 13 29 2 14 30 2 15 31 2 16 17 1 16 32 2 17 37 1 18 21 1 18 33 1 19 20 1 19 35 1 20 40 1 21 42 1 22 23 1 22 38 1 23 41 1 24 25 1 24 42 1 25 43 1 26 30 1 27 31 1 28 29 1 35 28 -1 42 30 -1 43 31 -2 32 39 1 32 43 1 33 34 1 34 39 1 35 36 1 36 38 1 37 40 1 37 41 1 38 40 1 39 42 1 41 43 1', '43 47 H 14.95 -13.01 H 13.74 -15.23 H 18.64 -11.07 C:51 23.53 -11.25 C:51 18.72 -15.28 C 7.63 -14.76 C:21 19.88 -6.28 C:17 17.41 -7.70 C:28 13.33 -15.99 C:17 11.57 -16.01 C:16 13.74 -11.28 C:18 16.20 -11.28 O 8.87 -12.68 O 21.10 -12.64 O 16.47 -14.43 C:129 16.20 -9.84 C:23 14.95 -10.56 C:30 21.14 -8.43 C:24 11.28 -12.70 C:39 12.50 -11.99 C:36 21.14 -9.84 C:18 14.95 -14.83 C:37 16.20 -14.11 C:25 19.89 -11.99 C:25 18.64 -12.70 O 22.32 -10.55 O 18.72 -13.89 O 10.06 -14.79 C 8.86 -14.08 C:178 21.10 -11.25 C:175 17.41 -13.39 C:132 17.41 -10.56 C:39 19.89 -7.70 C:39 18.64 -8.43 C:81 11.28 -14.11 C:38 12.50 -14.83 C:47 14.95 -11.99 C:56 13.74 -14.11 C:54 18.64 -9.84 C:37 13.74 -12.70 C:38 16.20 -12.70 C:48 19.89 -10.56 C:56 17.41 -11.99 37 1 -2 38 2 -2 39 3 -1 4 26 1 5 27 1 6 29 1 33 7 -2 34 8 -1 36 9 -2 36 10 -1 40 11 -1 41 12 -1 13 29 2 14 30 2 15 31 2 16 17 1 16 32 2 17 37 1 18 21 1 18 33 1 19 20 1 19 35 1 20 40 1 21 42 1 22 23 1 22 38 1 23 41 1 24 25 1 24 42 1 25 43 1 26 30 1 27 31 1 28 29 1 35 28 -1 42 30 -1 43 31 -2 32 39 1 32 43 1 33 34 1 34 39 1 35 36 1 36 38 1 37 40 1 37 41 1 38 40 1 39 42 1 41 43 1', 'C34H52O6', 556.384, 'C', 'Enc-905', 1487, '', '', '3', 1, NULL, NULL),
(3234, 'Eriantic acid-A (Erantic acid-A)', '24-Acetoxy-2a,3a-dihydroxyurs-12-en-28-oic acid', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@:9]34[CH2:11][CH:12]=[C:13]1[C@@:14]([CH3:27])([CH2:15][CH2:16][C@@:17]2([C:28](=O)O)[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@H:19]([CH3:29])[C@@:18]12[H])[C@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]5([H])[C@:4]([CH3:24])([CH2:23]O[C:23001]([CH3:23002])=O)[C@H:3](O)[C@H:2](O)[CH2:1][C@:10]45[CH3:25]', '[H][C@]34CC=C1[C@@](C)(CC[C@@]2(C(=O)O)CC[C@@H](C)[C@H](C)[C@@]12[H])[C@]3(C)CC[C@@]5([H])[C@](C)(COC(C)=O)[C@H](O)[C@H](O)C[C@]45C', '[H][C@:48]34[CH2:24][CH:125]=[C:139]1[C@@:42]([CH3:24])([CH2:29][CH2:25][C@@:48]2([C:180](=O)O)[CH2:37][CH2:30][C@@H:39]([CH3:21])[C@H:39]([CH3:17])[C@@:53]12[H])[C@:40]3([CH3:17])[CH2:34][CH2:19][C@@:49]5([H])[C@:43]([CH3:68])([CH2:23]O[C:171]([CH3:21])=O)[C@H:74](O)[C@H:66](O)[CH2:42][C@:38]45[CH3:17]', '41 45 H 14.33 -11.17 H 13.11 -13.37 H 18.01 -9.22 C:23002 12.34 -17.82 C:30 19.25 -4.44 C:29 16.78 -5.85 C:27 16.78 -11.55 C:24 10.95 -14.16 C:26 15.57 -9.43 C:25 13.11 -9.43 O 14.32 -16.42 O 20.48 -10.81 O 21.69 -8.72 O 9.43 -10.18 O 9.43 -12.94 C:12 15.57 -8.00 C:21 20.52 -6.58 C:11 14.33 -8.72 C:22 20.52 -8.00 C:15 18.01 -10.86 C:6 14.33 -12.97 C:7 15.57 -12.26 C:16 19.26 -10.14 C:23 12.70 -14.14 C:1 11.87 -10.14 O 12.12 -15.41 C:23001 12.93 -16.55 C:28 20.48 -9.41 C:13 16.78 -8.72 C:20 19.26 -5.85 C:19 18.01 -6.58 C:2 10.65 -10.86 C:3 10.65 -12.26 C:14 16.78 -10.14 C:9 14.33 -10.14 C:5 13.11 -12.26 C:18 18.01 -8.00 C:4 11.87 -12.97 C:8 15.57 -10.86 C:10 13.11 -10.86 C:17 19.26 -8.72 35 1 -2 36 2 -2 37 3 -1 4 27 1 30 5 -2 31 6 -1 34 7 -2 38 8 -1 39 9 -1 40 10 -1 11 27 2 12 28 2 13 28 1 32 14 -2 33 15 -2 16 18 1 16 29 2 17 19 1 17 30 1 18 35 1 19 41 1 20 23 1 20 34 1 21 22 1 21 36 1 22 39 1 23 41 1 24 26 1 38 24 -2 25 32 1 25 40 1 26 27 1 41 28 -1 29 34 1 29 37 1 30 31 1 31 37 1 32 33 1 33 38 1 34 39 1 35 39 1 35 40 1 36 38 1 36 40 1 37 41 1', '41 45 H 14.33 -11.17 H 13.11 -13.37 H 18.01 -9.22 C 12.34 -17.82 C 19.25 -4.44 C 16.78 -5.85 C 16.78 -11.55 C 10.95 -14.16 C 15.57 -9.43 C 13.11 -9.43 O 14.32 -16.42 O 20.48 -10.81 O 21.69 -8.72 O 9.43 -10.18 O 9.43 -12.94 C 15.57 -8.00 C 20.52 -6.58 C 14.33 -8.72 C 20.52 -8.00 C 18.01 -10.86 C 14.33 -12.97 C 15.57 -12.26 C 19.26 -10.14 C 12.70 -14.14 C 11.87 -10.14 O 12.12 -15.41 C 12.93 -16.55 C 20.48 -9.41 C 16.78 -8.72 C 19.26 -5.85 C 18.01 -6.58 C 10.65 -10.86 C 10.65 -12.26 C 16.78 -10.14 C 14.33 -10.14 C 13.11 -12.26 C 18.01 -8.00 C 11.87 -12.97 C 15.57 -10.86 C 13.11 -10.86 C 19.26 -8.72 35 1 -2 36 2 -2 37 3 -1 4 27 1 30 5 -2 31 6 -1 34 7 -2 38 8 -1 39 9 -1 40 10 -1 11 27 2 12 28 2 13 28 1 32 14 -2 33 15 -2 16 18 1 16 29 2 17 19 1 17 30 1 18 35 1 19 41 1 20 23 1 20 34 1 21 22 1 21 36 1 22 39 1 23 41 1 24 26 1 38 24 -2 25 32 1 25 40 1 26 27 1 41 28 -1 29 34 1 29 37 1 30 31 1 31 37 1 32 33 1 33 38 1 34 39 1 35 39 1 35 40 1 36 38 1 36 40 1 37 41 1', '41 45 H 14.33 -11.17 H 13.11 -13.37 H 18.01 -9.22 C:21 12.34 -17.82 C:21 19.25 -4.44 C:17 16.78 -5.85 C:24 16.78 -11.55 C:68 10.95 -14.16 C:17 15.57 -9.43 C:17 13.11 -9.43 O 14.32 -16.42 O 20.48 -10.81 O 21.69 -8.72 O 9.43 -10.18 O 9.43 -12.94 C:125 15.57 -8.00 C:30 20.52 -6.58 C:24 14.33 -8.72 C:37 20.52 -8.00 C:29 18.01 -10.86 C:19 14.33 -12.97 C:34 15.57 -12.26 C:25 19.26 -10.14 C:23 12.70 -14.14 C:42 11.87 -10.14 O 12.12 -15.41 C:171 12.93 -16.55 C:180 20.48 -9.41 C:139 16.78 -8.72 C:39 19.26 -5.85 C:39 18.01 -6.58 C:66 10.65 -10.86 C:74 10.65 -12.26 C:42 16.78 -10.14 C:48 14.33 -10.14 C:49 13.11 -12.26 C:53 18.01 -8.00 C:43 11.87 -12.97 C:40 15.57 -10.86 C:38 13.11 -10.86 C:48 19.26 -8.72 35 1 -2 36 2 -2 37 3 -1 4 27 1 30 5 -2 31 6 -1 34 7 -2 38 8 -1 39 9 -1 40 10 -1 11 27 2 12 28 2 13 28 1 32 14 -2 33 15 -2 16 18 1 16 29 2 17 19 1 17 30 1 18 35 1 19 41 1 20 23 1 20 34 1 21 22 1 21 36 1 22 39 1 23 41 1 24 26 1 38 24 -2 25 32 1 25 40 1 26 27 1 41 28 -1 29 34 1 29 37 1 30 31 1 31 37 1 32 33 1 33 38 1 34 39 1 35 39 1 35 40 1 36 38 1 36 40 1 37 41 1', 'C32H50O6', 530.363, 'P', 'Enc-906', 406, '', '', '3', 1, NULL, NULL),
(3235, 'Musangic acid trimethyl ester', '16a,19a-Dihydroxy-2,3-secours-12-en-2,3,28-trioic acid trimethyl ester', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@@:5]4([C@@:4]([CH3:23])([CH3:24])[C:3](=O)O[CH3:3001])[CH2:6][CH2:7][C@@:8]3([CH3:26])[C@:14]2([CH3:27])[CH2:15][C@@H:16](O)[C@@:17]1([C:28](=O)O[CH3:28001])[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@@:19]([CH3:29])(O)[C@@:18]1([H])[C:13]2=[CH:12][CH2:11][C@:9]3([H])[C@@:10]4([CH3:25])[CH2:1][C:2](=O)O[CH3:2001]', '[H][C@@]4([C@@](C)(C)C(=O)OC)CC[C@@]3(C)[C@]2(C)C[C@@H](O)[C@@]1(C(=O)OC)CC[C@@H](C)[C@@](C)(O)[C@@]1([H])C2=CC[C@]3([H])[C@@]4(C)CC(=O)OC', '[H][C@@:49]4([C@@:46]([CH3:24])([CH3:16])[C:180](=O)O[CH3:52])[CH2:21][CH2:32][C@@:42]3([CH3:19])[C@:42]2([CH3:27])[CH2:32][C@@H:73](O)[C@@:54]1([C:177](=O)O[CH3:51])[CH2:33][CH2:24][C@@H:39]([CH3:24])[C@@:72]([CH3:28])(O)[C@@:53]1([H])[C:138]2=[CH:129][CH2:19][C@:39]3([H])[C@@:40]4([CH3:16])[CH2:42][C:172](=O)O[CH3:52]', '44 47 H 13.12 -12.15 H 14.34 -9.93 H 18.02 -7.98 C:2001 10.65 -5.42 C:3001 8.23 -10.98 C:28001 22.89 -8.17 C:30 19.27 -3.20 C:24 10.96 -12.93 C:23 12.71 -12.91 C:29 16.79 -4.62 C:27 16.79 -10.31 C:26 15.58 -8.19 C:25 13.12 -8.19 O 13.07 -6.80 O 10.66 -9.64 O 20.48 -9.58 O 19.26 -10.30 O 18.03 -3.95 C:12 15.58 -6.76 C:21 20.52 -5.34 C:11 14.34 -7.48 C:22 20.52 -6.76 C:6 14.34 -11.75 C:7 15.58 -11.03 C:1 11.89 -8.90 C:15 18.02 -9.63 O 10.66 -6.82 O 9.43 -11.70 O 21.69 -7.48 C:2 11.88 -7.50 C:3 10.66 -11.03 C:28 20.48 -8.17 C:13 16.79 -7.48 C:20 19.28 -4.62 C:16 19.28 -8.90 C:4 11.89 -11.75 C:19 18.02 -5.34 C:14 16.79 -8.90 C:5 13.12 -11.03 C:9 14.34 -8.90 C:18 18.02 -6.76 C:8 15.58 -9.63 C:10 13.12 -9.63 C:17 19.28 -7.48 39 1 -2 40 2 -2 41 3 -1 4 27 1 5 28 1 6 29 1 34 7 -2 36 8 -1 36 9 -2 37 10 -1 38 11 -2 42 12 -1 43 13 -1 14 30 2 15 31 2 16 32 2 35 17 -2 37 18 -2 19 21 1 19 33 2 20 22 1 20 34 1 21 40 1 22 44 1 23 24 1 23 39 1 24 42 1 25 30 1 25 43 1 26 35 1 26 38 1 27 30 1 28 31 1 29 32 1 31 36 1 44 32 -1 33 38 1 33 41 1 34 37 1 35 44 1 36 39 1 37 41 1 38 42 1 39 43 1 40 42 1 40 43 1 41 44 1', '44 47 H 13.12 -12.15 H 14.34 -9.93 H 18.02 -7.98 C 10.65 -5.42 C 8.23 -10.98 C 22.89 -8.17 C 19.27 -3.20 C 10.96 -12.93 C 12.71 -12.91 C 16.79 -4.62 C 16.79 -10.31 C 15.58 -8.19 C 13.12 -8.19 O 13.07 -6.80 O 10.66 -9.64 O 20.48 -9.58 O 19.26 -10.30 O 18.03 -3.95 C 15.58 -6.76 C 20.52 -5.34 C 14.34 -7.48 C 20.52 -6.76 C 14.34 -11.75 C 15.58 -11.03 C 11.89 -8.90 C 18.02 -9.63 O 10.66 -6.82 O 9.43 -11.70 O 21.69 -7.48 C 11.88 -7.50 C 10.66 -11.03 C 20.48 -8.17 C 16.79 -7.48 C 19.28 -4.62 C 19.28 -8.90 C 11.89 -11.75 C 18.02 -5.34 C 16.79 -8.90 C 13.12 -11.03 C 14.34 -8.90 C 18.02 -6.76 C 15.58 -9.63 C 13.12 -9.63 C 19.28 -7.48 39 1 -2 40 2 -2 41 3 -1 4 27 1 5 28 1 6 29 1 34 7 -2 36 8 -1 36 9 -2 37 10 -1 38 11 -2 42 12 -1 43 13 -1 14 30 2 15 31 2 16 32 2 35 17 -2 37 18 -2 19 21 1 19 33 2 20 22 1 20 34 1 21 40 1 22 44 1 23 24 1 23 39 1 24 42 1 25 30 1 25 43 1 26 35 1 26 38 1 27 30 1 28 31 1 29 32 1 31 36 1 44 32 -1 33 38 1 33 41 1 34 37 1 35 44 1 36 39 1 37 41 1 38 42 1 39 43 1 40 42 1 40 43 1 41 44 1', '44 47 H 13.12 -12.15 H 14.34 -9.93 H 18.02 -7.98 C:52 10.65 -5.42 C:52 8.23 -10.98 C:51 22.89 -8.17 C:24 19.27 -3.20 C:16 10.96 -12.93 C:24 12.71 -12.91 C:28 16.79 -4.62 C:27 16.79 -10.31 C:19 15.58 -8.19 C:16 13.12 -8.19 O 13.07 -6.80 O 10.66 -9.64 O 20.48 -9.58 O 19.26 -10.30 O 18.03 -3.95 C:129 15.58 -6.76 C:24 20.52 -5.34 C:19 14.34 -7.48 C:33 20.52 -6.76 C:21 14.34 -11.75 C:32 15.58 -11.03 C:42 11.89 -8.90 C:32 18.02 -9.63 O 10.66 -6.82 O 9.43 -11.70 O 21.69 -7.48 C:172 11.88 -7.50 C:180 10.66 -11.03 C:177 20.48 -8.17 C:138 16.79 -7.48 C:39 19.28 -4.62 C:73 19.28 -8.90 C:46 11.89 -11.75 C:72 18.02 -5.34 C:42 16.79 -8.90 C:49 13.12 -11.03 C:39 14.34 -8.90 C:53 18.02 -6.76 C:42 15.58 -9.63 C:40 13.12 -9.63 C:54 19.28 -7.48 39 1 -2 40 2 -2 41 3 -1 4 27 1 5 28 1 6 29 1 34 7 -2 36 8 -1 36 9 -2 37 10 -1 38 11 -2 42 12 -1 43 13 -1 14 30 2 15 31 2 16 32 2 35 17 -2 37 18 -2 19 21 1 19 33 2 20 22 1 20 34 1 21 40 1 22 44 1 23 24 1 23 39 1 24 42 1 25 30 1 25 43 1 26 35 1 26 38 1 27 30 1 28 31 1 29 32 1 31 36 1 44 32 -1 33 38 1 33 41 1 34 37 1 35 44 1 36 39 1 37 41 1 38 42 1 39 43 1 40 42 1 40 43 1 41 44 1', 'C33H52O8', 576.372, 'C', 'Enc-911', 1347, '', '', '3', 1, NULL, NULL),
(3236, '3b-Hydroxyurs-12-en-28-oic acid-23-sodium sulfate', '', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@:9]34[CH2:11][CH:12]=[C:13]1[C@@:14]([CH3:27])([CH2:15][CH2:16][C@@:17]2([C:28](=O)O)[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@H:19]([CH3:29])[C@@:18]12[H])[C@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]5([H])[C@:4]([CH3:24])([CH2:23]OS(=O)(=O)O)[C@@H:3](O)[CH2:2][CH2:1][C@:10]45[CH3:25]', '[H][C@]34CC=C1[C@@](C)(CC[C@@]2(C(=O)O)CC[C@@H](C)[C@H](C)[C@@]12[H])[C@]3(C)CC[C@@]5([H])[C@](C)(COS(=O)(=O)O)[C@@H](O)CC[C@]45C', '[H][C@:48]34[CH2:24][CH:126]=[C:139]1[C@@:43]([CH3:24])([CH2:29][CH2:25][C@@:48]2([C:180](=O)O)[CH2:38][CH2:31][C@@H:40]([CH3:21])[C@H:40]([CH3:18])[C@@:54]12[H])[C@:40]3([CH3:18])[CH2:33][CH2:18][C@@:48]5([H])[C@:43]([CH3:13])([CH2:70]OS(=O)(=O)O)[C@@H:72](O)[CH2:27][CH2:39][C@:37]45[CH3:16]', '41 45 H 14.35 -11.71 H 13.05 -13.93 H 18.02 -9.86 C:30 19.24 -5.02 C:29 16.80 -6.47 C:27 16.81 -12.15 C:24 11.05 -14.77 C:26 15.57 -9.99 C:25 13.05 -9.99 O 20.51 -11.37 O 15.83 -15.43 O 13.38 -16.76 O 21.67 -9.25 O 9.43 -13.61 O 15.28 -17.32 C:12 15.56 -8.60 C:21 20.48 -7.16 C:2 10.62 -11.42 C:11 14.32 -9.28 C:1 11.82 -10.69 C:15 18.02 -11.42 C:6 14.32 -13.56 C:22 20.48 -8.60 C:7 15.56 -12.87 C:16 19.25 -10.69 C:23 12.54 -14.82 O 13.94 -14.86 C:28 20.47 -9.97 C:13 16.79 -9.28 C:20 19.25 -6.42 C:19 18.02 -7.16 C:3 10.62 -12.87 C:14 16.79 -10.69 C:9 14.32 -10.69 C:5 13.05 -12.87 C:18 18.02 -8.60 C:4 11.82 -13.56 C:8 15.56 -11.42 C:10 13.05 -11.42 C:17 19.25 -9.28 S 14.61 -16.09 34 1 -2 35 2 -2 36 3 -1 30 4 -2 31 5 -1 33 6 -2 37 7 -1 38 8 -1 39 9 -1 10 28 2 11 41 2 12 41 2 13 28 1 32 14 -1 15 41 1 16 19 1 16 29 2 17 23 1 17 30 1 18 20 1 18 32 1 19 34 1 20 39 1 21 25 1 21 33 1 22 24 1 22 35 1 23 40 1 24 38 1 25 40 1 26 27 1 37 26 -2 27 41 1 40 28 -1 29 33 1 29 36 1 30 31 1 31 36 1 32 37 1 33 38 1 34 38 1 34 39 1 35 37 1 35 39 1 36 40 1', '41 45 H 14.35 -11.71 H 13.05 -13.93 H 18.02 -9.86 C 19.24 -5.02 C 16.80 -6.47 C 16.81 -12.15 C 11.05 -14.77 C 15.57 -9.99 C 13.05 -9.99 O 20.51 -11.37 O 15.83 -15.43 O 13.38 -16.76 O 21.67 -9.25 O 9.43 -13.61 O 15.28 -17.32 C 15.56 -8.60 C 20.48 -7.16 C 10.62 -11.42 C 14.32 -9.28 C 11.82 -10.69 C 18.02 -11.42 C 14.32 -13.56 C 20.48 -8.60 C 15.56 -12.87 C 19.25 -10.69 C 12.54 -14.82 O 13.94 -14.86 C 20.47 -9.97 C 16.79 -9.28 C 19.25 -6.42 C 18.02 -7.16 C 10.62 -12.87 C 16.79 -10.69 C 14.32 -10.69 C 13.05 -12.87 C 18.02 -8.60 C 11.82 -13.56 C 15.56 -11.42 C 13.05 -11.42 C 19.25 -9.28 S 14.61 -16.09 34 1 -2 35 2 -2 36 3 -1 30 4 -2 31 5 -1 33 6 -2 37 7 -1 38 8 -1 39 9 -1 10 28 2 11 41 2 12 41 2 13 28 1 32 14 -1 15 41 1 16 19 1 16 29 2 17 23 1 17 30 1 18 20 1 18 32 1 19 34 1 20 39 1 21 25 1 21 33 1 22 24 1 22 35 1 23 40 1 24 38 1 25 40 1 26 27 1 37 26 -2 27 41 1 40 28 -1 29 33 1 29 36 1 30 31 1 31 36 1 32 37 1 33 38 1 34 38 1 34 39 1 35 37 1 35 39 1 36 40 1', '41 45 H 14.35 -11.71 H 13.05 -13.93 H 18.02 -9.86 C:21 19.24 -5.02 C:18 16.80 -6.47 C:24 16.81 -12.15 C:13 11.05 -14.77 C:18 15.57 -9.99 C:16 13.05 -9.99 O 20.51 -11.37 O 15.83 -15.43 O 13.38 -16.76 O 21.67 -9.25 O 9.43 -13.61 O 15.28 -17.32 C:126 15.56 -8.60 C:31 20.48 -7.16 C:27 10.62 -11.42 C:24 14.32 -9.28 C:39 11.82 -10.69 C:29 18.02 -11.42 C:18 14.32 -13.56 C:38 20.48 -8.60 C:33 15.56 -12.87 C:25 19.25 -10.69 C:70 12.54 -14.82 O 13.94 -14.86 C:180 20.47 -9.97 C:139 16.79 -9.28 C:40 19.25 -6.42 C:40 18.02 -7.16 C:72 10.62 -12.87 C:43 16.79 -10.69 C:48 14.32 -10.69 C:48 13.05 -12.87 C:54 18.02 -8.60 C:43 11.82 -13.56 C:40 15.56 -11.42 C:37 13.05 -11.42 C:48 19.25 -9.28 S 14.61 -16.09 34 1 -2 35 2 -2 36 3 -1 30 4 -2 31 5 -1 33 6 -2 37 7 -1 38 8 -1 39 9 -1 10 28 2 11 41 2 12 41 2 13 28 1 32 14 -1 15 41 1 16 19 1 16 29 2 17 23 1 17 30 1 18 20 1 18 32 1 19 34 1 20 39 1 21 25 1 21 33 1 22 24 1 22 35 1 23 40 1 24 38 1 25 40 1 26 27 1 37 26 -2 27 41 1 40 28 -1 29 33 1 29 36 1 30 31 1 31 36 1 32 37 1 33 38 1 34 38 1 34 39 1 35 37 1 35 39 1 36 40 1', 'C30H48O7S', 552.407, 'P', 'Enc-915', 961, '', '', '3', 1, NULL, NULL),
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(3238, 'Isoneriucoumaric acid', '2a-(trans-p-Coumaroyl)oxy-3b-hydroxyurs-12-en-28-oic acid', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@:9]35[CH2:11][CH:12]=[C:13]1[C@@:14]([CH3:27])([CH2:15][CH2:16][C@@:17]2([C:28](=O)O)[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@H:19]([CH3:29])[C@@:18]12[H])[C@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]6([H])[C@@:4]([CH3:23])([CH3:24])[C@@H:3](O)[C@H:2](O[C:2001](=O)[CH:2002]=[CH:2003][c:2004]4[cH:2005][cH:2006][c:2007](O)[cH:2008][cH:2009]4)[CH2:1][C@:10]56[CH3:25]', '[H][C@]35CC=C1[C@@](C)(CC[C@@]2(C(=O)O)CC[C@@H](C)[C@H](C)[C@@]12[H])[C@]3(C)CC[C@@]6([H])[C@@](C)(C)[C@@H](O)[C@H](OC(=O)C=Cc4ccc(O)cc4)C[C@]56C', '[H][C@:48]35[CH2:24][CH:125]=[C:138]1[C@@:42]([CH3:24])([CH2:28][CH2:24][C@@:48]2([C:178](=O)O)[CH2:37][CH2:31][C@@H:39]([CH3:21])[C@H:39]([CH3:17])[C@@:53]12[H])[C@:40]3([CH3:17])[CH2:33][CH2:18][C@@:55]6([H])[C@@:39]([CH3:28])([CH3:17])[C@@H:84](O)[C@H:69](O[C:169](=O)[CH:116]=[CH:147][c:130]4[cH:132][cH:116][c:162](O)[cH:116][cH:132]4)[CH2:47][C@:39]56[CH3:17]', '48 53 H 18.54 -12.99 H 17.33 -15.19 H 22.23 -11.23 C:30 23.47 -6.27 C:29 21.00 -7.69 C:23 16.92 -15.96 C:24 15.17 -15.98 C:27 21.00 -13.37 C:26 19.80 -11.26 C:25 17.33 -11.26 O 12.48 -14.11 O 24.68 -12.63 O 25.90 -10.54 O 5.20 -10.01 O 13.67 -14.77 C:2002 11.25 -12.04 C:2003 10.05 -12.74 C:12 19.80 -9.83 C:2006 7.61 -9.99 C:2008 6.43 -12.10 C:2005 8.84 -10.67 C:2009 7.65 -12.77 C:11 18.54 -10.54 C:21 24.72 -8.41 C:15 22.23 -12.68 C:6 18.54 -14.80 C:7 19.80 -14.09 C:22 24.72 -9.83 C:16 23.48 -11.97 C:1 16.09 -11.97 O 13.67 -12.01 C:2001 12.47 -12.71 C:28 24.68 -11.24 C:13 21.00 -10.54 C:2007 6.43 -10.70 C:2004 8.84 -12.07 C:20 23.48 -7.69 C:19 22.23 -8.41 C:3 14.88 -14.09 C:2 14.88 -12.68 C:4 16.09 -14.80 C:14 21.00 -11.97 C:9 18.54 -11.97 C:5 17.33 -14.09 C:18 22.23 -9.83 C:8 19.80 -12.68 C:10 17.33 -12.68 C:17 23.48 -10.54 43 1 -2 44 2 -2 45 3 -1 37 4 -2 38 5 -1 41 6 -2 41 7 -1 42 8 -2 46 9 -1 47 10 -1 11 32 2 12 33 2 13 33 1 14 35 1 39 15 -1 16 17 2 16 32 1 17 36 1 18 23 1 18 34 2 19 21 1 19 35 2 20 22 2 20 35 1 21 36 2 22 36 1 23 43 1 24 28 1 24 37 1 25 29 1 25 42 1 26 27 1 26 44 1 27 46 1 28 48 1 29 48 1 30 40 1 30 47 1 31 32 1 40 31 -2 48 33 -1 34 42 1 34 45 1 37 38 1 38 45 1 39 40 1 39 41 1 41 44 1 42 46 1 43 46 1 43 47 1 44 47 1 45 48 1', '48 53 H 18.54 -12.99 H 17.33 -15.19 H 22.23 -11.23 C 23.47 -6.27 C 21.00 -7.69 C 16.92 -15.96 C 15.17 -15.98 C 21.00 -13.37 C 19.80 -11.26 C 17.33 -11.26 O 12.48 -14.11 O 24.68 -12.63 O 25.90 -10.54 O 5.20 -10.01 O 13.67 -14.77 C 11.25 -12.04 C 10.05 -12.74 C 19.80 -9.83 C 7.61 -9.99 C 6.43 -12.10 C 8.84 -10.67 C 7.65 -12.77 C 18.54 -10.54 C 24.72 -8.41 C 22.23 -12.68 C 18.54 -14.80 C 19.80 -14.09 C 24.72 -9.83 C 23.48 -11.97 C 16.09 -11.97 O 13.67 -12.01 C 12.47 -12.71 C 24.68 -11.24 C 21.00 -10.54 C 6.43 -10.70 C 8.84 -12.07 C 23.48 -7.69 C 22.23 -8.41 C 14.88 -14.09 C 14.88 -12.68 C 16.09 -14.80 C 21.00 -11.97 C 18.54 -11.97 C 17.33 -14.09 C 22.23 -9.83 C 19.80 -12.68 C 17.33 -12.68 C 23.48 -10.54 43 1 -2 44 2 -2 45 3 -1 37 4 -2 38 5 -1 41 6 -2 41 7 -1 42 8 -2 46 9 -1 47 10 -1 11 32 2 12 33 2 13 33 1 14 35 1 39 15 -1 16 17 2 16 32 1 17 36 1 18 23 1 18 34 2 19 21 1 19 35 2 20 22 2 20 35 1 21 36 2 22 36 1 23 43 1 24 28 1 24 37 1 25 29 1 25 42 1 26 27 1 26 44 1 27 46 1 28 48 1 29 48 1 30 40 1 30 47 1 31 32 1 40 31 -2 48 33 -1 34 42 1 34 45 1 37 38 1 38 45 1 39 40 1 39 41 1 41 44 1 42 46 1 43 46 1 43 47 1 44 47 1 45 48 1', '48 53 H 18.54 -12.99 H 17.33 -15.19 H 22.23 -11.23 C:21 23.47 -6.27 C:17 21.00 -7.69 C:28 16.92 -15.96 C:17 15.17 -15.98 C:24 21.00 -13.37 C:17 19.80 -11.26 C:17 17.33 -11.26 O 12.48 -14.11 O 24.68 -12.63 O 25.90 -10.54 O 5.20 -10.01 O 13.67 -14.77 C:116 11.25 -12.04 C:147 10.05 -12.74 C:125 19.80 -9.83 C:116 7.61 -9.99 C:116 6.43 -12.10 C:132 8.84 -10.67 C:132 7.65 -12.77 C:24 18.54 -10.54 C:31 24.72 -8.41 C:28 22.23 -12.68 C:18 18.54 -14.80 C:33 19.80 -14.09 C:37 24.72 -9.83 C:24 23.48 -11.97 C:47 16.09 -11.97 O 13.67 -12.01 C:169 12.47 -12.71 C:178 24.68 -11.24 C:138 21.00 -10.54 C:162 6.43 -10.70 C:130 8.84 -12.07 C:39 23.48 -7.69 C:39 22.23 -8.41 C:84 14.88 -14.09 C:69 14.88 -12.68 C:39 16.09 -14.80 C:42 21.00 -11.97 C:48 18.54 -11.97 C:55 17.33 -14.09 C:53 22.23 -9.83 C:40 19.80 -12.68 C:39 17.33 -12.68 C:48 23.48 -10.54 43 1 -2 44 2 -2 45 3 -1 37 4 -2 38 5 -1 41 6 -2 41 7 -1 42 8 -2 46 9 -1 47 10 -1 11 32 2 12 33 2 13 33 1 14 35 1 39 15 -1 16 17 2 16 32 1 17 36 1 18 23 1 18 34 2 19 21 1 19 35 2 20 22 2 20 35 1 21 36 2 22 36 1 23 43 1 24 28 1 24 37 1 25 29 1 25 42 1 26 27 1 26 44 1 27 46 1 28 48 1 29 48 1 30 40 1 30 47 1 31 32 1 40 31 -2 48 33 -1 34 42 1 34 45 1 37 38 1 38 45 1 39 40 1 39 41 1 41 44 1 42 46 1 43 46 1 43 47 1 44 47 1 45 48 1', 'C39H54O6', 618.438, 'C', 'Enc-920', 2071, '', '', '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
(3239, 'Jacoumaric acid', '3b-(trans-p-Coumaroyl)oxy-2a-hydroxyurs-12-en-28-oic acid', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@:9]35[CH2:11][CH:12]=[C:13]1[C@@:14]([CH3:27])([CH2:15][CH2:16][C@@:17]2([C:28](=O)O)[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@H:19]([CH3:29])[C@@:18]12[H])[C@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]6([H])[C@:4]([CH3:24])([CH3:23])[C@@H:3](O[C:3001](=O)[CH:3002]=[CH:3003][c:3004]4[cH:3009][cH:3008][c:3007](O)[cH:3006][cH:3005]4)[C@H:2](O)[CH2:1][C@:10]56[CH3:25]', '[H][C@]35CC=C1[C@@](C)(CC[C@@]2(C(=O)O)CC[C@@H](C)[C@H](C)[C@@]12[H])[C@]3(C)CC[C@@]6([H])[C@](C)(C)[C@@H](OC(=O)C=Cc4ccc(O)cc4)[C@H](O)C[C@]56C', '[H][C@:48]35[CH2:24][CH:125]=[C:139]1[C@@:40]([CH3:24])([CH2:29][CH2:25][C@@:43]2([C:180](=O)O)[CH2:38][CH2:31][C@@H:39]([CH3:17])[C@H:40]([CH3:21])[C@@:54]12[H])[C@:40]3([CH3:18])[CH2:33][CH2:19][C@@:56]6([H])[C@:40]([CH3:18])([CH3:29])[C@@H:85](O[C:168](=O)[CH:116]=[CH:145][c:126]4[cH:131][cH:117][c:161](O)[cH:117][cH:131]4)[C@H:66](O)[CH2:49][C@:38]56[CH3:17]', '48 53 H 18.52 -13.00 H 17.33 -15.10 H 22.16 -10.88 C:30 23.38 -5.96 C:29 20.93 -7.36 C:24 15.19 -15.58 C:23 16.92 -15.56 C:27 20.93 -12.99 C:26 19.75 -10.90 C:25 17.33 -10.90 O 12.51 -12.27 O 24.58 -12.26 O 25.78 -10.19 O 5.30 -16.34 O 13.69 -11.64 C:3002 11.30 -14.35 C:3003 10.11 -13.64 C:12 19.75 -9.48 C:3008 7.69 -16.37 C:3006 6.51 -14.29 C:3009 8.89 -15.70 C:3005 7.73 -13.61 C:11 18.52 -10.19 C:21 24.62 -8.08 C:15 22.16 -12.31 C:6 18.52 -14.41 C:7 19.75 -13.70 C:22 24.62 -9.48 C:16 23.39 -11.60 C:1 16.11 -11.60 O 13.69 -14.38 C:3001 12.51 -13.67 C:28 24.58 -10.88 C:13 20.93 -10.19 C:3007 6.51 -15.67 C:3004 8.91 -14.32 C:20 23.39 -7.36 C:19 22.16 -8.08 C:2 14.89 -12.31 C:3 14.89 -13.70 C:4 16.11 -14.41 C:14 20.93 -11.60 C:9 18.52 -11.60 C:5 17.33 -13.70 C:18 22.16 -9.48 C:8 19.75 -12.31 C:10 17.33 -12.31 C:17 23.39 -10.19 43 1 -2 44 2 -2 45 3 -1 37 4 -2 38 5 -1 41 6 -1 41 7 -2 42 8 -2 46 9 -1 47 10 -1 11 32 2 12 33 2 13 33 1 14 35 1 39 15 -2 16 17 2 16 32 1 17 36 1 18 23 1 18 34 2 19 21 2 19 35 1 20 22 1 20 35 2 21 36 1 22 36 2 23 43 1 24 28 1 24 37 1 25 29 1 25 42 1 26 27 1 26 44 1 27 46 1 28 48 1 29 48 1 30 39 1 30 47 1 31 32 1 40 31 -1 48 33 -1 34 42 1 34 45 1 37 38 1 38 45 1 39 40 1 40 41 1 41 44 1 42 46 1 43 46 1 43 47 1 44 47 1 45 48 1', '48 53 H 18.52 -13.00 H 17.33 -15.10 H 22.16 -10.88 C 23.38 -5.96 C 20.93 -7.36 C 15.19 -15.58 C 16.92 -15.56 C 20.93 -12.99 C 19.75 -10.90 C 17.33 -10.90 O 12.51 -12.27 O 24.58 -12.26 O 25.78 -10.19 O 5.30 -16.34 O 13.69 -11.64 C 11.30 -14.35 C 10.11 -13.64 C 19.75 -9.48 C 7.69 -16.37 C 6.51 -14.29 C 8.89 -15.70 C 7.73 -13.61 C 18.52 -10.19 C 24.62 -8.08 C 22.16 -12.31 C 18.52 -14.41 C 19.75 -13.70 C 24.62 -9.48 C 23.39 -11.60 C 16.11 -11.60 O 13.69 -14.38 C 12.51 -13.67 C 24.58 -10.88 C 20.93 -10.19 C 6.51 -15.67 C 8.91 -14.32 C 23.39 -7.36 C 22.16 -8.08 C 14.89 -12.31 C 14.89 -13.70 C 16.11 -14.41 C 20.93 -11.60 C 18.52 -11.60 C 17.33 -13.70 C 22.16 -9.48 C 19.75 -12.31 C 17.33 -12.31 C 23.39 -10.19 43 1 -2 44 2 -2 45 3 -1 37 4 -2 38 5 -1 41 6 -1 41 7 -2 42 8 -2 46 9 -1 47 10 -1 11 32 2 12 33 2 13 33 1 14 35 1 39 15 -2 16 17 2 16 32 1 17 36 1 18 23 1 18 34 2 19 21 2 19 35 1 20 22 1 20 35 2 21 36 1 22 36 2 23 43 1 24 28 1 24 37 1 25 29 1 25 42 1 26 27 1 26 44 1 27 46 1 28 48 1 29 48 1 30 39 1 30 47 1 31 32 1 40 31 -1 48 33 -1 34 42 1 34 45 1 37 38 1 38 45 1 39 40 1 40 41 1 41 44 1 42 46 1 43 46 1 43 47 1 44 47 1 45 48 1', '48 53 H 18.52 -13.00 H 17.33 -15.10 H 22.16 -10.88 C:17 23.38 -5.96 C:21 20.93 -7.36 C:18 15.19 -15.58 C:29 16.92 -15.56 C:24 20.93 -12.99 C:18 19.75 -10.90 C:17 17.33 -10.90 O 12.51 -12.27 O 24.58 -12.26 O 25.78 -10.19 O 5.30 -16.34 O 13.69 -11.64 C:116 11.30 -14.35 C:145 10.11 -13.64 C:125 19.75 -9.48 C:117 7.69 -16.37 C:117 6.51 -14.29 C:131 8.89 -15.70 C:131 7.73 -13.61 C:24 18.52 -10.19 C:31 24.62 -8.08 C:29 22.16 -12.31 C:19 18.52 -14.41 C:33 19.75 -13.70 C:38 24.62 -9.48 C:25 23.39 -11.60 C:49 16.11 -11.60 O 13.69 -14.38 C:168 12.51 -13.67 C:180 24.58 -10.88 C:139 20.93 -10.19 C:161 6.51 -15.67 C:126 8.91 -14.32 C:39 23.39 -7.36 C:40 22.16 -8.08 C:66 14.89 -12.31 C:85 14.89 -13.70 C:40 16.11 -14.41 C:40 20.93 -11.60 C:48 18.52 -11.60 C:56 17.33 -13.70 C:54 22.16 -9.48 C:40 19.75 -12.31 C:38 17.33 -12.31 C:43 23.39 -10.19 43 1 -2 44 2 -2 45 3 -1 37 4 -2 38 5 -1 41 6 -1 41 7 -2 42 8 -2 46 9 -1 47 10 -1 11 32 2 12 33 2 13 33 1 14 35 1 39 15 -2 16 17 2 16 32 1 17 36 1 18 23 1 18 34 2 19 21 2 19 35 1 20 22 1 20 35 2 21 36 1 22 36 2 23 43 1 24 28 1 24 37 1 25 29 1 25 42 1 26 27 1 26 44 1 27 46 1 28 48 1 29 48 1 30 39 1 30 47 1 31 32 1 40 31 -1 48 33 -1 34 42 1 34 45 1 37 38 1 38 45 1 39 40 1 40 41 1 41 44 1 42 46 1 43 46 1 43 47 1 44 47 1 45 48 1', 'C39H54O6', 618.438, 'P', 'Enc-921', 1671, '', '', '3', 1, NULL, NULL),
(3240, 'Neriucoumaric acid', '2a-(cis-p-Coumaroyl)oxy-3b-hydroxyurs-12-en-28-oic acid', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@:9]35[CH2:11][CH:12]=[C:13]1[C@@:14]([CH3:27])([CH2:15][CH2:16][C@@:17]2([C:28](=O)O)[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@H:19]([CH3:29])[C@@:18]12[H])[C@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]6([H])[C@@:4]([CH3:23])([CH3:24])[C@@H:3](O)[C@H:2](O[C:2001](=O)[CH:2002]=[CH:2003][c:2004]4[cH:2009][cH:2008][c:2007](O)[cH:2006][cH:2005]4)[CH2:1][C@:10]56[CH3:25]', '[H][C@]35CC=C1[C@@](C)(CC[C@@]2(C(=O)O)CC[C@@H](C)[C@H](C)[C@@]12[H])[C@]3(C)CC[C@@]6([H])[C@@](C)(C)[C@@H](O)[C@H](OC(=O)C=Cc4ccc(O)cc4)C[C@]56C', '[H][C@:48]35[CH2:24][CH:125]=[C:138]1[C@@:42]([CH3:24])([CH2:28][CH2:24][C@@:48]2([C:178](=O)O)[CH2:37][CH2:31][C@@H:39]([CH3:21])[C@H:39]([CH3:17])[C@@:53]12[H])[C@:40]3([CH3:17])[CH2:33][CH2:18][C@@:55]6([H])[C@@:39]([CH3:28])([CH3:17])[C@@H:84](O)[C@H:69](O[C:168](=O)[CH:115]=[CH:146][c:130]4[cH:132][cH:115][c:161](O)[cH:115][cH:132]4)[CH2:47][C@:39]56[CH3:17]', '48 53 H 16.74 -12.22 H 15.53 -14.32 H 20.38 -10.10 C:30 21.61 -5.18 C:29 19.16 -6.58 C:23 15.13 -14.78 C:24 13.40 -14.80 C:27 19.16 -12.21 C:26 17.97 -10.12 C:25 15.53 -10.12 O 10.69 -12.96 O 22.81 -11.48 O 24.01 -9.41 O 8.37 -17.10 O 11.90 -13.60 C:2002 9.50 -10.89 C:2003 8.32 -11.59 C:12 17.97 -8.70 C:2008 7.17 -15.05 C:2006 9.54 -15.02 C:2009 7.15 -13.67 C:2005 9.54 -13.64 C:11 16.74 -9.41 C:21 22.85 -7.30 C:15 20.38 -11.53 C:6 16.74 -13.63 C:7 17.97 -12.92 C:22 22.85 -8.70 C:16 21.62 -10.82 C:1 14.31 -10.82 O 11.90 -10.86 C:2001 10.72 -11.56 C:28 22.81 -10.10 C:13 19.16 -9.41 C:2007 8.37 -15.73 C:2004 8.34 -12.97 C:20 21.62 -6.58 C:19 20.38 -7.30 C:3 13.10 -12.92 C:2 13.10 -11.53 C:4 14.31 -13.63 C:14 19.16 -10.82 C:9 16.74 -10.82 C:5 15.53 -12.92 C:18 20.38 -8.70 C:8 17.97 -11.53 C:10 15.53 -11.53 C:17 21.62 -9.41 43 1 -2 44 2 -2 45 3 -1 37 4 -2 38 5 -1 41 6 -2 41 7 -1 42 8 -2 46 9 -1 47 10 -1 11 32 2 12 33 2 13 33 1 14 35 1 39 15 -1 16 17 2 16 32 1 17 36 1 18 23 1 18 34 2 19 21 1 19 35 2 20 22 2 20 35 1 21 36 2 22 36 1 23 43 1 24 28 1 24 37 1 25 29 1 25 42 1 26 27 1 26 44 1 27 46 1 28 48 1 29 48 1 30 40 1 30 47 1 31 32 1 40 31 -2 48 33 -1 34 42 1 34 45 1 37 38 1 38 45 1 39 40 1 39 41 1 41 44 1 42 46 1 43 46 1 43 47 1 44 47 1 45 48 1', '48 53 H 16.74 -12.22 H 15.53 -14.32 H 20.38 -10.10 C 21.61 -5.18 C 19.16 -6.58 C 15.13 -14.78 C 13.40 -14.80 C 19.16 -12.21 C 17.97 -10.12 C 15.53 -10.12 O 10.69 -12.96 O 22.81 -11.48 O 24.01 -9.41 O 8.37 -17.10 O 11.90 -13.60 C 9.50 -10.89 C 8.32 -11.59 C 17.97 -8.70 C 7.17 -15.05 C 9.54 -15.02 C 7.15 -13.67 C 9.54 -13.64 C 16.74 -9.41 C 22.85 -7.30 C 20.38 -11.53 C 16.74 -13.63 C 17.97 -12.92 C 22.85 -8.70 C 21.62 -10.82 C 14.31 -10.82 O 11.90 -10.86 C 10.72 -11.56 C 22.81 -10.10 C 19.16 -9.41 C 8.37 -15.73 C 8.34 -12.97 C 21.62 -6.58 C 20.38 -7.30 C 13.10 -12.92 C 13.10 -11.53 C 14.31 -13.63 C 19.16 -10.82 C 16.74 -10.82 C 15.53 -12.92 C 20.38 -8.70 C 17.97 -11.53 C 15.53 -11.53 C 21.62 -9.41 43 1 -2 44 2 -2 45 3 -1 37 4 -2 38 5 -1 41 6 -2 41 7 -1 42 8 -2 46 9 -1 47 10 -1 11 32 2 12 33 2 13 33 1 14 35 1 39 15 -1 16 17 2 16 32 1 17 36 1 18 23 1 18 34 2 19 21 1 19 35 2 20 22 2 20 35 1 21 36 2 22 36 1 23 43 1 24 28 1 24 37 1 25 29 1 25 42 1 26 27 1 26 44 1 27 46 1 28 48 1 29 48 1 30 40 1 30 47 1 31 32 1 40 31 -2 48 33 -1 34 42 1 34 45 1 37 38 1 38 45 1 39 40 1 39 41 1 41 44 1 42 46 1 43 46 1 43 47 1 44 47 1 45 48 1', '48 53 H 16.74 -12.22 H 15.53 -14.32 H 20.38 -10.10 C:21 21.61 -5.18 C:17 19.16 -6.58 C:28 15.13 -14.78 C:17 13.40 -14.80 C:24 19.16 -12.21 C:17 17.97 -10.12 C:17 15.53 -10.12 O 10.69 -12.96 O 22.81 -11.48 O 24.01 -9.41 O 8.37 -17.10 O 11.90 -13.60 C:115 9.50 -10.89 C:146 8.32 -11.59 C:125 17.97 -8.70 C:115 7.17 -15.05 C:115 9.54 -15.02 C:132 7.15 -13.67 C:132 9.54 -13.64 C:24 16.74 -9.41 C:31 22.85 -7.30 C:28 20.38 -11.53 C:18 16.74 -13.63 C:33 17.97 -12.92 C:37 22.85 -8.70 C:24 21.62 -10.82 C:47 14.31 -10.82 O 11.90 -10.86 C:168 10.72 -11.56 C:178 22.81 -10.10 C:138 19.16 -9.41 C:161 8.37 -15.73 C:130 8.34 -12.97 C:39 21.62 -6.58 C:39 20.38 -7.30 C:84 13.10 -12.92 C:69 13.10 -11.53 C:39 14.31 -13.63 C:42 19.16 -10.82 C:48 16.74 -10.82 C:55 15.53 -12.92 C:53 20.38 -8.70 C:40 17.97 -11.53 C:39 15.53 -11.53 C:48 21.62 -9.41 43 1 -2 44 2 -2 45 3 -1 37 4 -2 38 5 -1 41 6 -2 41 7 -1 42 8 -2 46 9 -1 47 10 -1 11 32 2 12 33 2 13 33 1 14 35 1 39 15 -1 16 17 2 16 32 1 17 36 1 18 23 1 18 34 2 19 21 1 19 35 2 20 22 2 20 35 1 21 36 2 22 36 1 23 43 1 24 28 1 24 37 1 25 29 1 25 42 1 26 27 1 26 44 1 27 46 1 28 48 1 29 48 1 30 40 1 30 47 1 31 32 1 40 31 -2 48 33 -1 34 42 1 34 45 1 37 38 1 38 45 1 39 40 1 39 41 1 41 44 1 42 46 1 43 46 1 43 47 1 44 47 1 45 48 1', 'C39H54O6', 618.438, 'C+C', 'Enc-923', 2071, 'Isomero cis/trans del 920 ', '', '3', 1, NULL, NULL),
(3241, 'Rubicoumaric acid', '3b-(trans-p-Coumaroyl)oxy-30-hydroxyurs-12-en-28-oic acid', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@:9]35[CH2:11][CH:12]=[C:13]1[C@@:14]([CH3:27])([CH2:15][CH2:16][C@@:17]2([C:28](=O)O)[CH2:22][CH2:21][C@@H:20]([CH2:30]O[C:30001]([CH3:30002])=O)[C@H:19]([CH3:29])[C@@:18]12[H])[C@:8]3([CH3:26])[CH2:7][CH2:6][C@@:5]6([H])[C@@:4]([CH3:23])([CH3:24])[C@@H:3](O[C:3001](=O)[CH:3002]=[CH:3003][c:3004]4[cH:3005][cH:3006][c:3007](O[C:3010]([CH3:3011])=O)[cH:3008][cH:3009]4)[CH2:2][CH2:1][C@:10]56[CH3:25]', '[H][C@]35CC=C1[C@@](C)(CC[C@@]2(C(=O)O)CC[C@@H](COC(C)=O)[C@H](C)[C@@]12[H])[C@]3(C)CC[C@@]6([H])[C@@](C)(C)[C@@H](OC(=O)C=Cc4ccc(OC(C)=O)cc4)CC[C@]56C', '[H][C@:47]35[CH2:23][CH:126]=[C:137]1[C@@:42]([CH3:23])([CH2:28][CH2:24][C@@:47]2([C:183](=O)O)[CH2:36][CH2:25][C@@H:43]([CH2:67]O[C:171]([CH3:21])=O)[C@H:34]([CH3:16])[C@@:52]12[H])[C@:39]3([CH3:16])[CH2:33][CH2:18][C@@:55]6([H])[C@@:37]([CH3:28])([CH3:17])[C@@H:81](O[C:166](=O)[CH:118]=[CH:143][c:132]4[cH:129][cH:122][c:152](O[C:168]([CH3:21])=O)[cH:122][cH:129]4)[CH2:23][CH2:38][C@:37]56[CH3:15]', '54 59 H 19.12 -13.33 H 17.93 -15.43 H 22.76 -11.21 C:30002 27.61 -5.56 C:3011 3.48 -16.67 C:29 21.53 -7.69 C:23 17.52 -15.89 C:24 15.80 -15.91 C:27 21.53 -13.32 C:26 20.35 -11.23 C:25 17.93 -11.23 O 26.40 -7.67 O 4.70 -14.58 O 13.10 -12.60 O 25.17 -12.59 O 26.36 -10.52 C:3002 11.91 -14.68 C:3003 10.72 -13.97 C:12 20.35 -9.81 C:3005 8.34 -13.94 C:3009 9.50 -16.03 C:3006 7.12 -14.62 C:3008 8.30 -16.70 C:11 19.12 -10.52 C:21 25.21 -8.41 C:2 15.50 -12.64 C:30 23.97 -6.29 C:15 22.76 -12.64 C:6 19.12 -14.74 C:1 16.72 -11.93 C:22 25.21 -9.81 C:7 20.35 -14.03 C:16 23.98 -11.93 O 25.18 -5.58 O 5.90 -16.69 O 14.30 -14.71 C:30001 26.40 -6.27 C:3010 4.69 -15.98 C:3001 13.12 -14.00 C:28 25.17 -11.21 C:13 21.53 -10.52 C:3004 9.50 -14.65 C:3007 7.12 -16.00 C:19 22.76 -8.41 C:20 23.98 -7.69 C:3 15.50 -14.03 C:4 16.72 -14.74 C:14 21.53 -11.93 C:9 19.12 -11.93 C:5 17.93 -14.03 C:18 22.76 -9.81 C:8 20.35 -12.64 C:10 17.93 -12.64 C:17 23.98 -10.52 49 1 -2 50 2 -2 51 3 -1 4 37 1 5 38 1 44 6 -1 47 7 -2 47 8 -1 48 9 -2 52 10 -1 53 11 -1 12 37 2 13 38 2 14 39 2 15 40 2 16 40 1 17 18 2 17 39 1 18 42 1 19 24 1 19 41 2 20 22 1 20 42 2 21 23 2 21 42 1 22 43 2 23 43 1 24 49 1 25 31 1 25 45 1 26 30 1 26 46 1 27 34 1 45 27 -2 28 33 1 28 48 1 29 32 1 29 50 1 30 53 1 31 54 1 32 52 1 33 54 1 34 37 1 35 38 1 35 43 1 36 39 1 46 36 -1 54 40 -1 41 48 1 41 51 1 44 45 1 44 51 1 46 47 1 47 50 1 48 52 1 49 52 1 49 53 1 50 53 1 51 54 1', '54 59 H 19.12 -13.33 H 17.93 -15.43 H 22.76 -11.21 C 27.61 -5.56 C 3.48 -16.67 C 21.53 -7.69 C 17.52 -15.89 C 15.80 -15.91 C 21.53 -13.32 C 20.35 -11.23 C 17.93 -11.23 O 26.40 -7.67 O 4.70 -14.58 O 13.10 -12.60 O 25.17 -12.59 O 26.36 -10.52 C 11.91 -14.68 C 10.72 -13.97 C 20.35 -9.81 C 8.34 -13.94 C 9.50 -16.03 C 7.12 -14.62 C 8.30 -16.70 C 19.12 -10.52 C 25.21 -8.41 C 15.50 -12.64 C 23.97 -6.29 C 22.76 -12.64 C 19.12 -14.74 C 16.72 -11.93 C 25.21 -9.81 C 20.35 -14.03 C 23.98 -11.93 O 25.18 -5.58 O 5.90 -16.69 O 14.30 -14.71 C 26.40 -6.27 C 4.69 -15.98 C 13.12 -14.00 C 25.17 -11.21 C 21.53 -10.52 C 9.50 -14.65 C 7.12 -16.00 C 22.76 -8.41 C 23.98 -7.69 C 15.50 -14.03 C 16.72 -14.74 C 21.53 -11.93 C 19.12 -11.93 C 17.93 -14.03 C 22.76 -9.81 C 20.35 -12.64 C 17.93 -12.64 C 23.98 -10.52 49 1 -2 50 2 -2 51 3 -1 4 37 1 5 38 1 44 6 -1 47 7 -2 47 8 -1 48 9 -2 52 10 -1 53 11 -1 12 37 2 13 38 2 14 39 2 15 40 2 16 40 1 17 18 2 17 39 1 18 42 1 19 24 1 19 41 2 20 22 1 20 42 2 21 23 2 21 42 1 22 43 2 23 43 1 24 49 1 25 31 1 25 45 1 26 30 1 26 46 1 27 34 1 45 27 -2 28 33 1 28 48 1 29 32 1 29 50 1 30 53 1 31 54 1 32 52 1 33 54 1 34 37 1 35 38 1 35 43 1 36 39 1 46 36 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(3250, '14b,26-Epoxy-21a-hydroxy-3-oxoserratane', '14b,26-Epoxy-21a-hydroxy-3-oxo-C(14a)-homo-27-norgammacerane', 'Terpenoids', 'Triterpenoids', 'Serratanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]36[CH2:26]O[C@@:14]2([CH2:15][CH2:16][C@@:17]1([H])[C@:22]([CH3:29])([CH3:30])[C@@H:21](O)[CH2:20][CH2:19][C@:18]1([CH3:28])[C@@:13]2([H])[CH2:12][CH2:11][C@:9]3([H])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C:3](=O)[C@:4]5([CH3:23])[CH3:24])[CH2:27]6', '[H][C@@]45CC[C@]36CO[C@@]2(CC[C@@]1([H])[C@](C)(C)[C@@H](O)CC[C@]1(C)[C@@]2([H])CC[C@]3([H])[C@@]4(C)CCC(=O)[C@]5(C)C)C6', '[H][C@@:55]45[CH2:18][CH2:33][C@:56]36[CH2:75]O[C@@:86]2([CH2:46][CH2:24][C@@:30]1([H])[C@:43]([CH3:32])([CH3:22])[C@@H:79](O)[CH2:32][CH2:35][C@:51]1([CH3:28])[C@@:55]2([H])[CH2:25][CH2:19][C@:40]3([H])[C@@:37]4([CH3:15])[CH2:39][CH2:34][C:214](=O)[C@:50]5([CH3:27])[CH3:16])[CH2:50]6', '37 42 H 14.41 -12.88 H 19.34 -5.23 H 15.70 -10.65 H 17.32 -6.36 C:24 12.14 -13.94 C:23 13.98 -13.89 C:30 21.41 -3.49 C:29 21.59 -5.65 C:25 14.41 -8.96 C:28 19.33 -7.22 O 10.65 -12.67 C:2 11.85 -10.43 C:20 18.34 -3.57 C:1 13.12 -9.69 C:19 17.71 -4.86 C:6 15.70 -12.67 C:11 15.49 -8.29 C:12 16.47 -7.23 C:16 20.77 -7.12 C:7 16.97 -11.94 C:15 20.14 -8.41 C:26 16.63 -9.06 C:27 18.29 -9.89 O 17.33 -8.23 C:3 11.85 -11.94 C:21 19.76 -3.47 C:4 13.12 -12.67 C:22 20.58 -4.65 C:5 14.41 -11.94 C:17 19.95 -5.94 C:9 15.70 -9.69 C:13 17.91 -7.34 C:8 16.97 -10.43 C:10 14.41 -10.43 C:18 18.52 -6.05 C:14 18.70 -8.52 O 20.36 -2.20 29 1 -2 30 2 -1 31 3 -2 32 4 -1 27 5 -1 27 6 -2 28 7 -1 28 8 -2 34 9 -1 35 10 -2 11 25 2 12 14 1 12 25 1 13 15 1 13 26 1 14 34 1 15 35 1 16 20 1 16 29 1 17 18 1 17 31 1 18 32 1 19 21 1 19 30 1 20 33 1 21 36 1 22 24 1 33 22 -1 23 33 1 23 36 1 36 24 -1 25 27 1 26 28 1 27 29 1 28 30 1 29 34 1 30 35 1 31 33 1 31 34 1 32 35 1 32 36 1 26 37 -2', '37 42 H 14.41 -12.88 H 19.34 -5.23 H 15.70 -10.65 H 17.32 -6.36 C 12.14 -13.94 C 13.98 -13.89 C 21.41 -3.49 C 21.59 -5.65 C 14.41 -8.96 C 19.33 -7.22 O 10.65 -12.67 C 11.85 -10.43 C 18.34 -3.57 C 13.12 -9.69 C 17.71 -4.86 C 15.70 -12.67 C 15.49 -8.29 C 16.47 -7.23 C 20.77 -7.12 C 16.97 -11.94 C 20.14 -8.41 C 16.63 -9.06 C 18.29 -9.89 O 17.33 -8.23 C 11.85 -11.94 C 19.76 -3.47 C 13.12 -12.67 C 20.58 -4.65 C 14.41 -11.94 C 19.95 -5.94 C 15.70 -9.69 C 17.91 -7.34 C 16.97 -10.43 C 14.41 -10.43 C 18.52 -6.05 C 18.70 -8.52 O 20.36 -2.20 29 1 -2 30 2 -1 31 3 -2 32 4 -1 27 5 -1 27 6 -2 28 7 -1 28 8 -2 34 9 -1 35 10 -2 11 25 2 12 14 1 12 25 1 13 15 1 13 26 1 14 34 1 15 35 1 16 20 1 16 29 1 17 18 1 17 31 1 18 32 1 19 21 1 19 30 1 20 33 1 21 36 1 22 24 1 33 22 -1 23 33 1 23 36 1 36 24 -1 25 27 1 26 28 1 27 29 1 28 30 1 29 34 1 30 35 1 31 33 1 31 34 1 32 35 1 32 36 1 26 37 -2', '37 42 H 14.41 -12.88 H 19.34 -5.23 H 15.70 -10.65 H 17.32 -6.36 C:16 12.14 -13.94 C:27 13.98 -13.89 C:22 21.41 -3.49 C:32 21.59 -5.65 C:15 14.41 -8.96 C:28 19.33 -7.22 O 10.65 -12.67 C:34 11.85 -10.43 C:32 18.34 -3.57 C:39 13.12 -9.69 C:35 17.71 -4.86 C:18 15.70 -12.67 C:19 15.49 -8.29 C:25 16.47 -7.23 C:24 20.77 -7.12 C:33 16.97 -11.94 C:46 20.14 -8.41 C:75 16.63 -9.06 C:50 18.29 -9.89 O 17.33 -8.23 C:214 11.85 -11.94 C:79 19.76 -3.47 C:50 13.12 -12.67 C:43 20.58 -4.65 C:55 14.41 -11.94 C:30 19.95 -5.94 C:40 15.70 -9.69 C:55 17.91 -7.34 C:56 16.97 -10.43 C:37 14.41 -10.43 C:51 18.52 -6.05 C:86 18.70 -8.52 O 20.36 -2.20 29 1 -2 30 2 -1 31 3 -2 32 4 -1 27 5 -1 27 6 -2 28 7 -1 28 8 -2 34 9 -1 35 10 -2 11 25 2 12 14 1 12 25 1 13 15 1 13 26 1 14 34 1 15 35 1 16 20 1 16 29 1 17 18 1 17 31 1 18 32 1 19 21 1 19 30 1 20 33 1 21 36 1 22 24 1 33 22 -1 23 33 1 23 36 1 36 24 -1 25 27 1 26 28 1 27 29 1 28 30 1 29 34 1 30 35 1 31 33 1 31 34 1 32 35 1 32 36 1 26 37 -2', 'C30H48O3', 456.351, 'C', 'Enc-959', 211, '', '', '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
(3251, '14b,26-Epoxy-21b-hydroxy-3-oxoserratane', '14b,26-Epoxy-21b-hydroxy-3-oxo-C(14a)-homo-27-norgammacerane', 'Terpenoids', 'Triterpenoids', 'Serratanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]36[CH2:26]O[C@@:14]2([CH2:15][CH2:16][C@@:17]1([H])[C@@:22]([CH3:30])([CH3:29])[C@H:21](O)[CH2:20][CH2:19][C@:18]1([CH3:28])[C@@:13]2([H])[CH2:12][CH2:11][C@:9]3([H])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C:3](=O)[C@@:4]5([CH3:24])[CH3:23])[CH2:27]6', '[H][C@@]45CC[C@]36CO[C@@]2(CC[C@@]1([H])[C@@](C)(C)[C@H](O)CC[C@]1(C)[C@@]2([H])CC[C@]3([H])[C@@]4(C)CCC(=O)[C@@]5(C)C)C6', '[H][C@@:55]45[CH2:18][CH2:33][C@:56]36[CH2:75]O[C@@:86]2([CH2:46][CH2:24][C@@:30]1([H])[C@@:43]([CH3:22])([CH3:32])[C@H:79](O)[CH2:32][CH2:35][C@:51]1([CH3:28])[C@@:55]2([H])[CH2:25][CH2:19][C@:40]3([H])[C@@:37]4([CH3:15])[CH2:39][CH2:34][C:214](=O)[C@@:50]5([CH3:16])[CH3:27])[CH2:50]6', '37 42 H 14.41 -12.88 H 19.34 -5.23 H 15.70 -10.65 H 17.32 -6.36 C:23 13.98 -13.89 C:24 12.14 -13.94 C:29 21.59 -5.65 C:30 21.41 -3.49 C:25 14.41 -8.96 C:28 19.33 -7.22 O 10.65 -12.67 O 20.36 -2.20 C:2 11.85 -10.43 C:20 18.34 -3.57 C:1 13.12 -9.69 C:19 17.71 -4.86 C:11 15.49 -8.29 C:6 15.70 -12.67 C:12 16.47 -7.23 C:16 20.77 -7.12 C:7 16.97 -11.94 C:15 20.14 -8.41 C:26 16.63 -9.06 C:27 18.29 -9.89 O 17.33 -8.23 C:3 11.85 -11.94 C:21 19.76 -3.47 C:4 13.12 -12.67 C:22 20.58 -4.65 C:5 14.41 -11.94 C:17 19.95 -5.94 C:9 15.70 -9.69 C:13 17.91 -7.34 C:10 14.41 -10.43 C:18 18.52 -6.05 C:8 16.97 -10.43 C:14 18.70 -8.52 30 1 -2 31 2 -1 32 3 -2 33 4 -1 28 5 -2 28 6 -1 29 7 -2 29 8 -1 34 9 -1 35 10 -2 11 26 2 27 12 -1 13 15 1 13 26 1 14 16 1 14 27 1 15 34 1 16 35 1 17 19 1 17 32 1 18 21 1 18 30 1 19 33 1 20 22 1 20 31 1 21 36 1 22 37 1 23 25 1 36 23 -1 24 36 1 24 37 1 37 25 -1 26 28 1 27 29 1 28 30 1 29 31 1 30 34 1 31 35 1 32 34 1 32 36 1 33 35 1 33 37 1', '37 42 H 14.41 -12.88 H 19.34 -5.23 H 15.70 -10.65 H 17.32 -6.36 C 13.98 -13.89 C 12.14 -13.94 C 21.59 -5.65 C 21.41 -3.49 C 14.41 -8.96 C 19.33 -7.22 O 10.65 -12.67 O 20.36 -2.20 C 11.85 -10.43 C 18.34 -3.57 C 13.12 -9.69 C 17.71 -4.86 C 15.49 -8.29 C 15.70 -12.67 C 16.47 -7.23 C 20.77 -7.12 C 16.97 -11.94 C 20.14 -8.41 C 16.63 -9.06 C 18.29 -9.89 O 17.33 -8.23 C 11.85 -11.94 C 19.76 -3.47 C 13.12 -12.67 C 20.58 -4.65 C 14.41 -11.94 C 19.95 -5.94 C 15.70 -9.69 C 17.91 -7.34 C 14.41 -10.43 C 18.52 -6.05 C 16.97 -10.43 C 18.70 -8.52 30 1 -2 31 2 -1 32 3 -2 33 4 -1 28 5 -2 28 6 -1 29 7 -2 29 8 -1 34 9 -1 35 10 -2 11 26 2 27 12 -1 13 15 1 13 26 1 14 16 1 14 27 1 15 34 1 16 35 1 17 19 1 17 32 1 18 21 1 18 30 1 19 33 1 20 22 1 20 31 1 21 36 1 22 37 1 23 25 1 36 23 -1 24 36 1 24 37 1 37 25 -1 26 28 1 27 29 1 28 30 1 29 31 1 30 34 1 31 35 1 32 34 1 32 36 1 33 35 1 33 37 1', '37 42 H 14.41 -12.88 H 19.34 -5.23 H 15.70 -10.65 H 17.32 -6.36 C:27 13.98 -13.89 C:16 12.14 -13.94 C:32 21.59 -5.65 C:22 21.41 -3.49 C:15 14.41 -8.96 C:28 19.33 -7.22 O 10.65 -12.67 O 20.36 -2.20 C:34 11.85 -10.43 C:32 18.34 -3.57 C:39 13.12 -9.69 C:35 17.71 -4.86 C:19 15.49 -8.29 C:18 15.70 -12.67 C:25 16.47 -7.23 C:24 20.77 -7.12 C:33 16.97 -11.94 C:46 20.14 -8.41 C:75 16.63 -9.06 C:50 18.29 -9.89 O 17.33 -8.23 C:214 11.85 -11.94 C:79 19.76 -3.47 C:50 13.12 -12.67 C:43 20.58 -4.65 C:55 14.41 -11.94 C:30 19.95 -5.94 C:40 15.70 -9.69 C:55 17.91 -7.34 C:37 14.41 -10.43 C:51 18.52 -6.05 C:56 16.97 -10.43 C:86 18.70 -8.52 30 1 -2 31 2 -1 32 3 -2 33 4 -1 28 5 -2 28 6 -1 29 7 -2 29 8 -1 34 9 -1 35 10 -2 11 26 2 27 12 -1 13 15 1 13 26 1 14 16 1 14 27 1 15 34 1 16 35 1 17 19 1 17 32 1 18 21 1 18 30 1 19 33 1 20 22 1 20 31 1 21 36 1 22 37 1 23 25 1 36 23 -1 24 36 1 24 37 1 37 25 -1 26 28 1 27 29 1 28 30 1 29 31 1 30 34 1 31 35 1 32 34 1 32 36 1 33 35 1 33 37 1', 'C30H48O3', 456.351, 'C', 'Enc-959b', 211, '', '', '3', 1, NULL, NULL),
(3252, 'Serratenediol-3-methyl ether', '21a-Hydroxy-3b-methoxy-C(14a)-homo-27-norgammacer-14-ene', 'Terpenoids', 'Triterpenoids', 'Serratanes', '[H][C@:13]34[CH2:12][CH2:11][C@@:9]2([H])[C@@:8]([CH3:26])([CH2:7][CH2:6][C@@:5]1([H])[C@:4]([CH3:24])([CH3:23])[C@@H:3](O[CH3:3001])[CH2:2][CH2:1][C@@:10]12[CH3:25])[CH2:27][C:14]3=[CH:15][CH2:16][C@@:17]5([H])[C@@:22]([CH3:30])([CH3:29])[C@@H:21](O)[CH2:20][CH2:19][C@:18]45[CH3:28]', '[H][C@]34CC[C@@]2([H])[C@@](C)(CC[C@@]1([H])[C@](C)(C)[C@@H](OC)CC[C@@]12C)CC3=CC[C@@]5([H])[C@@](C)(C)[C@@H](O)CC[C@]45C', '[H][C@:63]34[CH2:28][CH2:25][C@@:57]2([H])[C@@:39]([CH3:20])([CH2:45][CH2:19][C@@:56]1([H])[C@:38]([CH3:16])([CH3:28])[C@@H:89](O[CH3:58])[CH2:22][CH2:39][C@@:36]12[CH3:16])[CH2:56][C:138]3=[CH:122][CH2:24][C@@:50]5([H])[C@@:37]([CH3:28])([CH3:15])[C@@H:79](O)[CH2:27][CH2:30][C@:39]45[CH3:13]', '37 41 H 17.93 -6.38 H 19.94 -5.26 H 15.05 -12.86 H 16.34 -10.64 C:29 22.18 -5.68 C:30 22.00 -3.53 C:23 14.63 -13.86 C:24 12.80 -13.91 C:26 17.60 -8.96 C:28 19.93 -7.24 C:25 15.05 -8.96 C:15 20.74 -8.42 C:20 18.95 -3.61 C:2 12.51 -10.42 C:16 21.36 -7.14 C:21 20.36 -3.51 C:3 12.51 -11.92 C:19 18.32 -4.89 C:1 13.77 -9.69 C:7 17.60 -11.92 C:12 17.10 -7.25 C:6 16.34 -12.65 C:11 16.13 -8.30 C:27 18.90 -9.89 C:14 19.31 -8.53 C:22 21.17 -4.68 C:4 13.77 -12.65 C:8 17.60 -10.42 C:13 18.52 -7.35 C:17 20.55 -5.96 C:5 15.05 -11.92 C:9 16.34 -9.69 C:18 19.13 -6.07 C:10 15.05 -10.42 O 11.31 -12.65 C:3001 10.08 -11.98 O 20.96 -2.24 29 1 -1 30 2 -1 31 3 -2 32 4 -2 26 5 -2 26 6 -1 27 7 -2 27 8 -1 28 9 -1 33 10 -2 34 11 -1 12 15 1 12 25 2 13 16 1 13 18 1 14 17 1 14 19 1 15 30 1 16 26 1 17 27 1 18 33 1 19 34 1 20 22 1 20 28 1 21 23 1 21 29 1 22 31 1 23 32 1 24 25 1 24 28 1 25 29 1 26 30 1 27 31 1 28 32 1 29 33 1 30 33 1 31 34 1 32 34 1 17 35 -1 35 36 1 16 37 -2', '37 41 H 17.93 -6.38 H 19.94 -5.26 H 15.05 -12.86 H 16.34 -10.64 C 22.18 -5.68 C 22.00 -3.53 C 14.63 -13.86 C 12.80 -13.91 C 17.60 -8.96 C 19.93 -7.24 C 15.05 -8.96 C 20.74 -8.42 C 18.95 -3.61 C 12.51 -10.42 C 21.36 -7.14 C 20.36 -3.51 C 12.51 -11.92 C 18.32 -4.89 C 13.77 -9.69 C 17.60 -11.92 C 17.10 -7.25 C 16.34 -12.65 C 16.13 -8.30 C 18.90 -9.89 C 19.31 -8.53 C 21.17 -4.68 C 13.77 -12.65 C 17.60 -10.42 C 18.52 -7.35 C 20.55 -5.96 C 15.05 -11.92 C 16.34 -9.69 C 19.13 -6.07 C 15.05 -10.42 O 11.31 -12.65 C 10.08 -11.98 O 20.96 -2.24 29 1 -1 30 2 -1 31 3 -2 32 4 -2 26 5 -2 26 6 -1 27 7 -2 27 8 -1 28 9 -1 33 10 -2 34 11 -1 12 15 1 12 25 2 13 16 1 13 18 1 14 17 1 14 19 1 15 30 1 16 26 1 17 27 1 18 33 1 19 34 1 20 22 1 20 28 1 21 23 1 21 29 1 22 31 1 23 32 1 24 25 1 24 28 1 25 29 1 26 30 1 27 31 1 28 32 1 29 33 1 30 33 1 31 34 1 32 34 1 17 35 -1 35 36 1 16 37 -2', '37 41 H 17.93 -6.38 H 19.94 -5.26 H 15.05 -12.86 H 16.34 -10.64 C:15 22.18 -5.68 C:28 22.00 -3.53 C:28 14.63 -13.86 C:16 12.80 -13.91 C:20 17.60 -8.96 C:13 19.93 -7.24 C:16 15.05 -8.96 C:122 20.74 -8.42 C:27 18.95 -3.61 C:22 12.51 -10.42 C:24 21.36 -7.14 C:79 20.36 -3.51 C:89 12.51 -11.92 C:30 18.32 -4.89 C:39 13.77 -9.69 C:45 17.60 -11.92 C:28 17.10 -7.25 C:19 16.34 -12.65 C:25 16.13 -8.30 C:56 18.90 -9.89 C:138 19.31 -8.53 C:37 21.17 -4.68 C:38 13.77 -12.65 C:39 17.60 -10.42 C:63 18.52 -7.35 C:50 20.55 -5.96 C:56 15.05 -11.92 C:57 16.34 -9.69 C:39 19.13 -6.07 C:36 15.05 -10.42 O 11.31 -12.65 C:58 10.08 -11.98 O 20.96 -2.24 29 1 -1 30 2 -1 31 3 -2 32 4 -2 26 5 -2 26 6 -1 27 7 -2 27 8 -1 28 9 -1 33 10 -2 34 11 -1 12 15 1 12 25 2 13 16 1 13 18 1 14 17 1 14 19 1 15 30 1 16 26 1 17 27 1 18 33 1 19 34 1 20 22 1 20 28 1 21 23 1 21 29 1 22 31 1 23 32 1 24 25 1 24 28 1 25 29 1 26 30 1 27 31 1 28 32 1 29 33 1 30 33 1 31 34 1 32 34 1 17 35 -1 35 36 1 16 37 -2', 'C31H52O2', 456.362, 'C', 'Enc-967', 610, '', '', '3', 1, NULL, NULL),
(3253, '3b,21a-Dihydroxy-14b,26-epoxyserratane', '3b,21a-Dihydroxy-14b,26-epoxy-C(14a)-homo-27-norgammacerane', 'Terpenoids', 'Triterpenoids', 'Serratanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]36[CH2:26]O[C@@:14]2([CH2:15][CH2:16][C@@:17]1([H])[C@:22]([CH3:29])([CH3:30])[C@@H:21](O)[CH2:20][CH2:19][C@:18]1([CH3:28])[C@@:13]2([H])[CH2:12][CH2:11][C@:9]3([H])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@:4]5([CH3:23])[CH3:24])[CH2:27]6', '[H][C@@]45CC[C@]36CO[C@@]2(CC[C@@]1([H])[C@](C)(C)[C@@H](O)CC[C@]1(C)[C@@]2([H])CC[C@]3([H])[C@@]4(C)CC[C@H](O)[C@]5(C)C)C6', '[H][C@@:55]45[CH2:19][CH2:34][C@:56]36[CH2:16]O[C@@:86]2([CH2:46][CH2:24][C@@:30]1([H])[C@:79]([CH3:18])([CH3:33])[C@@H:22](O)[CH2:32][CH2:36][C@:50]1([CH3:50])[C@@:55]2([H])[CH2:25][CH2:19][C@:40]3([H])[C@@:37]4([CH3:21])[CH2:40][CH2:34][C@H:79](O)[C@:48]5([CH3:43])[CH3:27])[CH2:75]6', '37 42 H 14.41 -12.88 H 19.35 -5.23 H 15.70 -10.65 H 17.33 -6.36 C:24 12.14 -13.94 C:23 13.98 -13.89 C:30 21.42 -3.49 C:29 21.60 -5.65 C:25 14.41 -8.96 C:28 19.34 -7.22 O 10.66 -12.67 O 20.37 -2.20 C:2 11.85 -10.43 C:20 18.35 -3.57 C:1 13.12 -9.69 C:19 17.72 -4.86 C:6 15.70 -12.67 C:11 15.49 -8.29 C:12 16.47 -7.23 C:16 20.78 -7.12 C:7 16.97 -11.94 C:15 20.15 -8.41 C:26 16.63 -9.06 C:27 18.30 -9.89 O 17.34 -8.23 C:3 11.85 -11.94 C:21 19.77 -3.47 C:4 13.12 -12.67 C:22 20.59 -4.65 C:5 14.41 -11.94 C:17 19.96 -5.94 C:9 15.70 -9.69 C:13 17.92 -7.34 C:8 16.97 -10.43 C:10 14.41 -10.43 C:18 18.53 -6.05 C:14 18.71 -8.52 30 1 -2 31 2 -1 32 3 -2 33 4 -1 28 5 -1 28 6 -2 29 7 -1 29 8 -2 35 9 -1 36 10 -2 26 11 -1 27 12 -2 13 15 1 13 26 1 14 16 1 14 27 1 15 35 1 16 36 1 17 21 1 17 30 1 18 19 1 18 32 1 19 33 1 20 22 1 20 31 1 21 34 1 22 37 1 23 25 1 34 23 -1 24 34 1 24 37 1 37 25 -1 26 28 1 27 29 1 28 30 1 29 31 1 30 35 1 31 36 1 32 34 1 32 35 1 33 36 1 33 37 1', '37 42 H 14.41 -12.88 H 19.35 -5.23 H 15.70 -10.65 H 17.33 -6.36 C 12.14 -13.94 C 13.98 -13.89 C 21.42 -3.49 C 21.60 -5.65 C 14.41 -8.96 C 19.34 -7.22 O 10.66 -12.67 O 20.37 -2.20 C 11.85 -10.43 C 18.35 -3.57 C 13.12 -9.69 C 17.72 -4.86 C 15.70 -12.67 C 15.49 -8.29 C 16.47 -7.23 C 20.78 -7.12 C 16.97 -11.94 C 20.15 -8.41 C 16.63 -9.06 C 18.30 -9.89 O 17.34 -8.23 C 11.85 -11.94 C 19.77 -3.47 C 13.12 -12.67 C 20.59 -4.65 C 14.41 -11.94 C 19.96 -5.94 C 15.70 -9.69 C 17.92 -7.34 C 16.97 -10.43 C 14.41 -10.43 C 18.53 -6.05 C 18.71 -8.52 30 1 -2 31 2 -1 32 3 -2 33 4 -1 28 5 -1 28 6 -2 29 7 -1 29 8 -2 35 9 -1 36 10 -2 26 11 -1 27 12 -2 13 15 1 13 26 1 14 16 1 14 27 1 15 35 1 16 36 1 17 21 1 17 30 1 18 19 1 18 32 1 19 33 1 20 22 1 20 31 1 21 34 1 22 37 1 23 25 1 34 23 -1 24 34 1 24 37 1 37 25 -1 26 28 1 27 29 1 28 30 1 29 31 1 30 35 1 31 36 1 32 34 1 32 35 1 33 36 1 33 37 1', '37 42 H 14.41 -12.88 H 19.35 -5.23 H 15.70 -10.65 H 17.33 -6.36 C:27 12.14 -13.94 C:43 13.98 -13.89 C:33 21.42 -3.49 C:18 21.60 -5.65 C:21 14.41 -8.96 C:50 19.34 -7.22 O 10.66 -12.67 O 20.37 -2.20 C:34 11.85 -10.43 C:32 18.35 -3.57 C:40 13.12 -9.69 C:36 17.72 -4.86 C:19 15.70 -12.67 C:19 15.49 -8.29 C:25 16.47 -7.23 C:24 20.78 -7.12 C:34 16.97 -11.94 C:46 20.15 -8.41 C:16 16.63 -9.06 C:75 18.30 -9.89 O 17.34 -8.23 C:79 11.85 -11.94 C:22 19.77 -3.47 C:48 13.12 -12.67 C:79 20.59 -4.65 C:55 14.41 -11.94 C:30 19.96 -5.94 C:40 15.70 -9.69 C:55 17.92 -7.34 C:56 16.97 -10.43 C:37 14.41 -10.43 C:50 18.53 -6.05 C:86 18.71 -8.52 30 1 -2 31 2 -1 32 3 -2 33 4 -1 28 5 -1 28 6 -2 29 7 -1 29 8 -2 35 9 -1 36 10 -2 26 11 -1 27 12 -2 13 15 1 13 26 1 14 16 1 14 27 1 15 35 1 16 36 1 17 21 1 17 30 1 18 19 1 18 32 1 19 33 1 20 22 1 20 31 1 21 34 1 22 37 1 23 25 1 34 23 -1 24 34 1 24 37 1 37 25 -1 26 28 1 27 29 1 28 30 1 29 31 1 30 35 1 31 36 1 32 34 1 32 35 1 33 36 1 33 37 1', 'C30H50O3', 458.351, 'C', 'Enc-968', 1085, '', '', '3', 1, NULL, NULL),
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(3262, '22a-Hydroxystictano-25,3b-lactone', '21,21-Dimethyl-22a-hydroxy-8a,9bH,13aH,14b,17aH,18b-29,30-dinorgammaceran-25,3b-olide', 'Terpenoids', 'Triterpenoids', 'Stictanes', '[H][C@:17]56[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])[C@H:3]4[CH2:2][CH2:1][C@@:10]23[C:25](=O)O4)[C@:18]5([CH3:28])[CH2:19][CH2:20][C@:21]([CH3:30])([CH3:29])[C@@H:22]6O', '[H][C@]56CC[C@@]1(C)[C@@]([H])(CC[C@]3([H])[C@]1(C)CC[C@@]2([H])[C@@](C)(C)[C@H]4CC[C@@]23C(=O)O4)[C@]5(C)CC[C@](C)(C)[C@@H]6O', '[H][C@:49]56[CH2:19][CH2:32][C@@:43]1([CH3:17])[C@@:49]([H])([CH2:22][CH2:21][C@:47]3([H])[C@:40]1([CH3:22])[CH2:33][CH2:20][C@@:33]2([H])[C@@:38]([CH3:26])([CH3:20])[C@H:83]4[CH2:26][CH2:24][C@@:45]23[C:178](=O)O4)[C@:39]5([CH3:14])[CH2:35][CH2:35][C@:36]([CH3:19])([CH3:30])[C@@H:77]6O', '37 42 H 18.60 -9.09 H 12.44 -14.72 H 16.13 -9.09 H 13.72 -12.53 C:30 20.24 -6.68 C:29 21.18 -8.11 C:23 11.92 -15.62 C:24 10.43 -15.56 C:28 17.37 -10.79 C:27 16.15 -12.95 C:26 14.93 -10.85 O 11.44 -9.81 O 20.97 -10.12 C:2 10.01 -12.22 C:20 18.60 -7.26 C:16 18.60 -11.50 C:12 14.93 -9.41 C:11 13.69 -10.09 C:6 13.69 -14.38 C:1 11.20 -11.50 C:19 17.37 -8.00 C:15 17.37 -12.22 C:7 14.93 -13.69 O 11.44 -12.65 C:25 12.43 -10.82 C:3 10.01 -13.69 C:22 19.80 -9.41 C:21 19.80 -8.00 C:4 11.20 -14.38 C:17 18.60 -10.09 C:5 12.44 -13.69 C:13 16.13 -10.09 C:9 13.69 -11.50 C:18 17.37 -9.41 C:14 16.13 -11.50 C:8 14.93 -12.22 C:10 12.44 -12.22 30 1 -2 31 2 -2 32 3 -2 33 4 -1 28 5 -1 28 6 -2 29 7 -2 29 8 -1 34 9 -1 35 10 -1 36 11 -2 12 25 2 27 13 -2 14 20 1 14 26 1 15 21 1 15 28 1 16 22 1 16 30 1 17 18 1 17 32 1 18 33 1 19 23 1 19 31 1 20 37 1 21 34 1 22 35 1 23 36 1 24 25 1 26 24 -1 37 25 -1 26 29 1 27 28 1 27 30 1 29 31 1 30 34 1 31 37 1 32 34 1 32 35 1 33 36 1 33 37 1 35 36 1', '37 42 H 18.60 -9.09 H 12.44 -14.72 H 16.13 -9.09 H 13.72 -12.53 C 20.24 -6.68 C 21.18 -8.11 C 11.92 -15.62 C 10.43 -15.56 C 17.37 -10.79 C 16.15 -12.95 C 14.93 -10.85 O 11.44 -9.81 O 20.97 -10.12 C 10.01 -12.22 C 18.60 -7.26 C 18.60 -11.50 C 14.93 -9.41 C 13.69 -10.09 C 13.69 -14.38 C 11.20 -11.50 C 17.37 -8.00 C 17.37 -12.22 C 14.93 -13.69 O 11.44 -12.65 C 12.43 -10.82 C 10.01 -13.69 C 19.80 -9.41 C 19.80 -8.00 C 11.20 -14.38 C 18.60 -10.09 C 12.44 -13.69 C 16.13 -10.09 C 13.69 -11.50 C 17.37 -9.41 C 16.13 -11.50 C 14.93 -12.22 C 12.44 -12.22 30 1 -2 31 2 -2 32 3 -2 33 4 -1 28 5 -1 28 6 -2 29 7 -2 29 8 -1 34 9 -1 35 10 -1 36 11 -2 12 25 2 27 13 -2 14 20 1 14 26 1 15 21 1 15 28 1 16 22 1 16 30 1 17 18 1 17 32 1 18 33 1 19 23 1 19 31 1 20 37 1 21 34 1 22 35 1 23 36 1 24 25 1 26 24 -1 37 25 -1 26 29 1 27 28 1 27 30 1 29 31 1 30 34 1 31 37 1 32 34 1 32 35 1 33 36 1 33 37 1 35 36 1', '37 42 H 18.60 -9.09 H 12.44 -14.72 H 16.13 -9.09 H 13.72 -12.53 C:19 20.24 -6.68 C:30 21.18 -8.11 C:26 11.92 -15.62 C:20 10.43 -15.56 C:14 17.37 -10.79 C:17 16.15 -12.95 C:22 14.93 -10.85 O 11.44 -9.81 O 20.97 -10.12 C:26 10.01 -12.22 C:35 18.60 -7.26 C:19 18.60 -11.50 C:22 14.93 -9.41 C:21 13.69 -10.09 C:20 13.69 -14.38 C:24 11.20 -11.50 C:35 17.37 -8.00 C:32 17.37 -12.22 C:33 14.93 -13.69 O 11.44 -12.65 C:178 12.43 -10.82 C:83 10.01 -13.69 C:77 19.80 -9.41 C:36 19.80 -8.00 C:38 11.20 -14.38 C:49 18.60 -10.09 C:33 12.44 -13.69 C:49 16.13 -10.09 C:47 13.69 -11.50 C:39 17.37 -9.41 C:43 16.13 -11.50 C:40 14.93 -12.22 C:45 12.44 -12.22 30 1 -2 31 2 -2 32 3 -2 33 4 -1 28 5 -1 28 6 -2 29 7 -2 29 8 -1 34 9 -1 35 10 -1 36 11 -2 12 25 2 27 13 -2 14 20 1 14 26 1 15 21 1 15 28 1 16 22 1 16 30 1 17 18 1 17 32 1 18 33 1 19 23 1 19 31 1 20 37 1 21 34 1 22 35 1 23 36 1 24 25 1 26 24 -1 37 25 -1 26 29 1 27 28 1 27 30 1 29 31 1 30 34 1 31 37 1 32 34 1 32 35 1 33 36 1 33 37 1 35 36 1', 'C30H48O3', 456.351, 'C', 'Enc-1010', 2443, '', '', '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
(3263, '2a-Acetoxy- 3b,22a-dihydroxystictane', '2a-Acetoxy-3b,22a-dihydroxy-21,21-dimethyl-8a,9bH,13aH,14b,17aH,18b-29,30-dinorgammacerane', 'Terpenoids', 'Triterpenoids', 'Stictanes', '[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@H:2](O[C:2001]([CH3:2002])=O)[CH2:1][C@@:10]23[CH3:25])[C@:18]4([CH3:28])[CH2:19][CH2:20][C@@:21]([CH3:29])([CH3:30])[C@@H:22]5O', '[H][C@]45CC[C@@]1(C)[C@@]([H])(CC[C@]3([H])[C@]1(C)CC[C@@]2([H])[C@](C)(C)[C@@H](O)[C@H](OC(C)=O)C[C@@]23C)[C@]4(C)CC[C@@](C)(C)[C@@H]5O', '[H][C@:49]45[CH2:19][CH2:32][C@@:43]1([CH3:17])[C@@:49]([H])([CH2:21][CH2:23][C@:46]3([H])[C@:42]1([CH3:22])[CH2:34][CH2:19][C@@:39]2([H])[C@:48]([CH3:17])([CH3:30])[C@@H:81](O)[C@H:75](O[C:172]([CH3:21])=O)[CH2:39][C@@:38]23[CH3:24])[C@:38]4([CH3:14])[CH2:35][CH2:35][C@@:36]([CH3:19])([CH3:30])[C@@H:76]5O', '40 44 C:23 14.22 -12.63 C:24 12.70 -12.57 C:27 18.54 -9.91 C:25 14.74 -7.71 C:12 17.28 -6.31 C:2 12.26 -9.18 C:11 16.02 -7.00 C:6 16.02 -11.37 C:3 12.26 -10.66 C:1 13.48 -8.44 C:21 22.27 -4.87 C:22 22.27 -6.31 C:16 21.03 -8.44 C:15 19.77 -9.18 C:7 17.28 -10.66 C:19 19.77 -4.87 C:13 18.52 -7.00 C:18 19.77 -6.31 C:9 16.02 -8.44 C:5 14.74 -10.66 C:20 21.03 -4.14 C:4 13.48 -11.37 C:17 21.03 -7.00 C:14 18.52 -8.44 C:10 14.74 -9.18 C:8 17.28 -9.18 H 14.74 -11.73 H 16.05 -9.48 C:26 17.28 -7.77 C:28 19.77 -7.71 C:30 22.72 -3.53 C:29 23.67 -4.99 H 18.52 -5.99 H 21.03 -5.99 O 11.06 -8.46 O 11.07 -11.41 C:2001 9.83 -9.13 C:2002 8.64 -8.41 O 9.80 -10.53 O 23.46 -7.03 22 1 -2 22 2 -1 24 3 -1 25 4 -1 5 7 1 5 17 1 6 9 1 6 10 1 7 19 1 8 15 1 8 20 1 9 22 1 10 25 1 11 12 1 11 21 1 12 23 1 13 14 1 13 23 1 14 24 1 15 26 1 16 18 1 16 21 1 17 18 1 17 24 1 18 23 1 19 25 1 19 26 1 20 22 1 20 25 1 24 26 1 20 27 -2 19 28 -1 26 29 -2 18 30 -1 11 31 -1 11 32 -2 17 33 -2 23 34 -2 6 35 -2 9 36 -1 35 37 1 37 38 1 37 39 2 12 40 -2', '40 44 C 14.22 -12.63 C 12.70 -12.57 C 18.54 -9.91 C 14.74 -7.71 C 17.28 -6.31 C 12.26 -9.18 C 16.02 -7.00 C 16.02 -11.37 C 12.26 -10.66 C 13.48 -8.44 C 22.27 -4.87 C 22.27 -6.31 C 21.03 -8.44 C 19.77 -9.18 C 17.28 -10.66 C 19.77 -4.87 C 18.52 -7.00 C 19.77 -6.31 C 16.02 -8.44 C 14.74 -10.66 C 21.03 -4.14 C 13.48 -11.37 C 21.03 -7.00 C 18.52 -8.44 C 14.74 -9.18 C 17.28 -9.18 H 14.74 -11.73 H 16.05 -9.48 C 17.28 -7.77 C 19.77 -7.71 C 22.72 -3.53 C 23.67 -4.99 H 18.52 -5.99 H 21.03 -5.99 O 11.06 -8.46 O 11.07 -11.41 C 9.83 -9.13 C 8.64 -8.41 O 9.80 -10.53 O 23.46 -7.03 22 1 -2 22 2 -1 24 3 -1 25 4 -1 5 7 1 5 17 1 6 9 1 6 10 1 7 19 1 8 15 1 8 20 1 9 22 1 10 25 1 11 12 1 11 21 1 12 23 1 13 14 1 13 23 1 14 24 1 15 26 1 16 18 1 16 21 1 17 18 1 17 24 1 18 23 1 19 25 1 19 26 1 20 22 1 20 25 1 24 26 1 20 27 -2 19 28 -1 26 29 -2 18 30 -1 11 31 -1 11 32 -2 17 33 -2 23 34 -2 6 35 -2 9 36 -1 35 37 1 37 38 1 37 39 2 12 40 -2', '40 44 C:30 14.22 -12.63 C:17 12.70 -12.57 C:17 18.54 -9.91 C:24 14.74 -7.71 C:21 17.28 -6.31 C:75 12.26 -9.18 C:23 16.02 -7.00 C:19 16.02 -11.37 C:81 12.26 -10.66 C:39 13.48 -8.44 C:36 22.27 -4.87 C:76 22.27 -6.31 C:19 21.03 -8.44 C:32 19.77 -9.18 C:34 17.28 -10.66 C:35 19.77 -4.87 C:49 18.52 -7.00 C:38 19.77 -6.31 C:46 16.02 -8.44 C:39 14.74 -10.66 C:35 21.03 -4.14 C:48 13.48 -11.37 C:49 21.03 -7.00 C:43 18.52 -8.44 C:38 14.74 -9.18 C:42 17.28 -9.18 H 14.74 -11.73 H 16.05 -9.48 C:22 17.28 -7.77 C:14 19.77 -7.71 C:30 22.72 -3.53 C:19 23.67 -4.99 H 18.52 -5.99 H 21.03 -5.99 O 11.06 -8.46 O 11.07 -11.41 C:172 9.83 -9.13 C:21 8.64 -8.41 O 9.80 -10.53 O 23.46 -7.03 22 1 -2 22 2 -1 24 3 -1 25 4 -1 5 7 1 5 17 1 6 9 1 6 10 1 7 19 1 8 15 1 8 20 1 9 22 1 10 25 1 11 12 1 11 21 1 12 23 1 13 14 1 13 23 1 14 24 1 15 26 1 16 18 1 16 21 1 17 18 1 17 24 1 18 23 1 19 25 1 19 26 1 20 22 1 20 25 1 24 26 1 20 27 -2 19 28 -1 26 29 -2 18 30 -1 11 31 -1 11 32 -2 17 33 -2 23 34 -2 6 35 -2 9 36 -1 35 37 1 37 38 1 37 39 2 12 40 -2', 'C32H54O4', 502.372, 'C', 'Enc-1015', 2443, '', '', '3', 1, NULL, NULL),
(3264, '3b-Acetoxy-2a,22a-dihydroxystictane', '3b-Acetoxy-2a,22a-dihydroxy-21,21-dimethyl-8a,9bH,13aH,14b,17aH,18b-29,30-dinorgammacerane', 'Terpenoids', 'Triterpenoids', 'Stictanes', '[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])[C@@H:3](O[C:3001]([CH3:3002])=O)[C@H:2](O)[CH2:1][C@@:10]23[CH3:25])[C@:18]4([CH3:28])[CH2:19][CH2:20][C@:21]([CH3:30])([CH3:29])[C@@H:22]5O', '[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@H](O)C[C@@]23C)[C@]4(C)CC[C@](C)(C)[C@@H]5O', '[H][C@:49]45[CH2:19][CH2:32][C@@:43]1([CH3:17])[C@@:49]([H])([CH2:22][CH2:23][C@:46]3([H])[C@:42]1([CH3:23])[CH2:34][CH2:19][C@@:48]2([H])[C@@:39]([CH3:30])([CH3:18])[C@@H:86](O[C:173]([CH3:21])=O)[C@H:70](O)[CH2:43][C@@:38]23[CH3:24])[C@:39]4([CH3:14])[CH2:35][CH2:35][C@:36]([CH3:30])([CH3:19])[C@@H:77]5O', '40 44 H 21.02 -5.99 H 14.73 -11.73 H 18.51 -5.99 H 16.04 -9.48 C:29 23.66 -4.99 C:30 22.71 -3.53 C:24 12.70 -12.57 C:23 14.21 -12.63 C:28 19.76 -7.71 C:27 18.53 -9.91 C:26 17.27 -7.77 C:25 14.73 -7.71 O 23.45 -7.03 C:20 21.02 -4.14 C:16 21.02 -8.44 C:12 17.27 -6.31 C:11 16.01 -7.00 C:6 16.01 -11.37 C:19 19.76 -4.87 C:15 19.76 -9.18 C:7 17.27 -10.66 C:1 13.47 -8.44 C:2 12.26 -9.18 C:3 12.26 -10.66 C:22 22.26 -6.31 C:21 22.26 -4.87 C:4 13.47 -11.37 C:17 21.02 -7.00 C:5 14.73 -10.66 C:13 18.51 -7.00 C:9 16.01 -8.44 C:18 19.76 -6.31 C:14 18.51 -8.44 C:8 17.27 -9.18 C:10 14.73 -9.18 O 11.06 -8.45 O 11.07 -11.41 C:3001 9.84 -10.75 C:3002 8.65 -11.50 O 9.86 -9.35 28 1 -2 29 2 -2 30 3 -2 31 4 -1 26 5 -2 26 6 -1 27 7 -1 27 8 -2 32 9 -1 33 10 -1 34 11 -2 35 12 -1 25 13 -2 14 19 1 14 26 1 15 20 1 15 28 1 16 17 1 16 30 1 17 31 1 18 21 1 18 29 1 19 32 1 20 33 1 21 34 1 22 23 1 22 35 1 23 24 1 24 27 1 25 26 1 25 28 1 27 29 1 28 32 1 29 35 1 30 32 1 30 33 1 31 34 1 31 35 1 33 34 1 23 36 -2 24 37 -1 37 38 1 38 39 1 38 40 2', '40 44 H 21.02 -5.99 H 14.73 -11.73 H 18.51 -5.99 H 16.04 -9.48 C 23.66 -4.99 C 22.71 -3.53 C 12.70 -12.57 C 14.21 -12.63 C 19.76 -7.71 C 18.53 -9.91 C 17.27 -7.77 C 14.73 -7.71 O 23.45 -7.03 C 21.02 -4.14 C 21.02 -8.44 C 17.27 -6.31 C 16.01 -7.00 C 16.01 -11.37 C 19.76 -4.87 C 19.76 -9.18 C 17.27 -10.66 C 13.47 -8.44 C 12.26 -9.18 C 12.26 -10.66 C 22.26 -6.31 C 22.26 -4.87 C 13.47 -11.37 C 21.02 -7.00 C 14.73 -10.66 C 18.51 -7.00 C 16.01 -8.44 C 19.76 -6.31 C 18.51 -8.44 C 17.27 -9.18 C 14.73 -9.18 O 11.06 -8.45 O 11.07 -11.41 C 9.84 -10.75 C 8.65 -11.50 O 9.86 -9.35 28 1 -2 29 2 -2 30 3 -2 31 4 -1 26 5 -2 26 6 -1 27 7 -1 27 8 -2 32 9 -1 33 10 -1 34 11 -2 35 12 -1 25 13 -2 14 19 1 14 26 1 15 20 1 15 28 1 16 17 1 16 30 1 17 31 1 18 21 1 18 29 1 19 32 1 20 33 1 21 34 1 22 23 1 22 35 1 23 24 1 24 27 1 25 26 1 25 28 1 27 29 1 28 32 1 29 35 1 30 32 1 30 33 1 31 34 1 31 35 1 33 34 1 23 36 -2 24 37 -1 37 38 1 38 39 1 38 40 2', '40 44 H 21.02 -5.99 H 14.73 -11.73 H 18.51 -5.99 H 16.04 -9.48 C:19 23.66 -4.99 C:30 22.71 -3.53 C:18 12.70 -12.57 C:30 14.21 -12.63 C:14 19.76 -7.71 C:17 18.53 -9.91 C:23 17.27 -7.77 C:24 14.73 -7.71 O 23.45 -7.03 C:35 21.02 -4.14 C:19 21.02 -8.44 C:22 17.27 -6.31 C:23 16.01 -7.00 C:19 16.01 -11.37 C:35 19.76 -4.87 C:32 19.76 -9.18 C:34 17.27 -10.66 C:43 13.47 -8.44 C:70 12.26 -9.18 C:86 12.26 -10.66 C:77 22.26 -6.31 C:36 22.26 -4.87 C:39 13.47 -11.37 C:49 21.02 -7.00 C:48 14.73 -10.66 C:49 18.51 -7.00 C:46 16.01 -8.44 C:39 19.76 -6.31 C:43 18.51 -8.44 C:42 17.27 -9.18 C:38 14.73 -9.18 O 11.06 -8.45 O 11.07 -11.41 C:173 9.84 -10.75 C:21 8.65 -11.50 O 9.86 -9.35 28 1 -2 29 2 -2 30 3 -2 31 4 -1 26 5 -2 26 6 -1 27 7 -1 27 8 -2 32 9 -1 33 10 -1 34 11 -2 35 12 -1 25 13 -2 14 19 1 14 26 1 15 20 1 15 28 1 16 17 1 16 30 1 17 31 1 18 21 1 18 29 1 19 32 1 20 33 1 21 34 1 22 23 1 22 35 1 23 24 1 24 27 1 25 26 1 25 28 1 27 29 1 28 32 1 29 35 1 30 32 1 30 33 1 31 34 1 31 35 1 33 34 1 23 36 -2 24 37 -1 37 38 1 38 39 1 38 40 2', 'C32H54O4', 502.372, 'C', 'Enc-1016', 2443, '', '', '3', 1, NULL, NULL),
(3265, 'Durvilldiol-3,22-diacetate (3b,22a-diacetoxystictane)', '3b,22a-Diacetoxy-21,21-dimethyl-8a,9bH,13aH,14b,17aH,18b-29,30-dinorgammacerane', 'Terpenoids', 'Triterpenoids', 'Stictanes', '[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@H:3](O[C:3001]([CH3:3002])=O)[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@@:21]([CH3:29])([CH3:30])[C@@H:22]5O[C:22001]([CH3:22002])=O', '[H][C@]45CC[C@@]3(C)[C@@]([H])(CC[C@@]2([H])[C@@]1(C)CC[C@H](OC(C)=O)[C@@](C)(C)[C@]1([H])CC[C@@]23C)[C@]4(C)CC[C@@](C)(C)[C@@H]5OC(C)=O', '[H][C@:47]45[CH2:20][CH2:32][C@@:43]3([CH3:17])[C@@:49]([H])([CH2:22][CH2:23][C@@:46]2([H])[C@@:37]1([CH3:23])[CH2:33][CH2:25][C@H:81](O[C:171]([CH3:21])=O)[C@@:38]([CH3:17])([CH3:29])[C@:48]1([H])[CH2:19][CH2:34][C@@:42]23[CH3:23])[C@:39]4([CH3:14])[CH2:35][CH2:35][C@@:35]([CH3:20])([CH3:30])[C@@H:79]5O[C:171]([CH3:21])=O', '42 46 H 19.95 -9.07 H 13.66 -14.81 H 17.44 -9.07 H 14.97 -12.56 C:3002 7.59 -14.58 C:22002 21.12 -12.18 C:29 22.59 -8.07 C:30 21.64 -6.61 C:24 11.63 -15.65 C:23 13.14 -15.71 C:28 18.69 -10.79 C:25 13.66 -10.79 C:27 17.46 -12.99 C:26 16.20 -10.85 O 8.80 -12.43 O 23.55 -12.23 C:2 11.19 -12.26 C:20 19.95 -7.22 C:1 12.40 -11.52 C:16 19.95 -11.52 C:12 16.20 -9.39 C:11 14.94 -10.08 C:6 14.94 -14.45 C:19 18.69 -7.95 C:15 18.69 -12.26 C:7 16.20 -13.74 O 10.00 -14.49 O 22.39 -10.11 C:3001 8.78 -13.83 C:22001 22.39 -11.51 C:3 11.19 -13.74 C:22 21.19 -9.39 C:21 21.19 -7.95 C:4 12.40 -14.45 C:17 19.95 -10.08 C:5 13.66 -13.74 C:13 17.44 -10.08 C:9 14.94 -11.52 C:18 18.69 -9.39 C:10 13.66 -12.26 C:14 17.44 -11.52 C:8 16.20 -12.26 35 1 -2 36 2 -2 37 3 -2 38 4 -1 5 29 1 6 30 1 33 7 -2 33 8 -1 34 9 -1 34 10 -2 39 11 -1 40 12 -1 41 13 -1 42 14 -2 15 29 2 16 30 2 17 19 1 17 31 1 18 24 1 18 33 1 19 40 1 20 25 1 20 35 1 21 22 1 21 37 1 22 38 1 23 26 1 23 36 1 24 39 1 25 41 1 26 42 1 27 29 1 31 27 -1 28 30 1 32 28 -2 31 34 1 32 33 1 32 35 1 34 36 1 35 39 1 36 40 1 37 39 1 37 41 1 38 40 1 38 42 1 41 42 1', '42 46 H 19.95 -9.07 H 13.66 -14.81 H 17.44 -9.07 H 14.97 -12.56 C 7.59 -14.58 C 21.12 -12.18 C 22.59 -8.07 C 21.64 -6.61 C 11.63 -15.65 C 13.14 -15.71 C 18.69 -10.79 C 13.66 -10.79 C 17.46 -12.99 C 16.20 -10.85 O 8.80 -12.43 O 23.55 -12.23 C 11.19 -12.26 C 19.95 -7.22 C 12.40 -11.52 C 19.95 -11.52 C 16.20 -9.39 C 14.94 -10.08 C 14.94 -14.45 C 18.69 -7.95 C 18.69 -12.26 C 16.20 -13.74 O 10.00 -14.49 O 22.39 -10.11 C 8.78 -13.83 C 22.39 -11.51 C 11.19 -13.74 C 21.19 -9.39 C 21.19 -7.95 C 12.40 -14.45 C 19.95 -10.08 C 13.66 -13.74 C 17.44 -10.08 C 14.94 -11.52 C 18.69 -9.39 C 13.66 -12.26 C 17.44 -11.52 C 16.20 -12.26 35 1 -2 36 2 -2 37 3 -2 38 4 -1 5 29 1 6 30 1 33 7 -2 33 8 -1 34 9 -1 34 10 -2 39 11 -1 40 12 -1 41 13 -1 42 14 -2 15 29 2 16 30 2 17 19 1 17 31 1 18 24 1 18 33 1 19 40 1 20 25 1 20 35 1 21 22 1 21 37 1 22 38 1 23 26 1 23 36 1 24 39 1 25 41 1 26 42 1 27 29 1 31 27 -1 28 30 1 32 28 -2 31 34 1 32 33 1 32 35 1 34 36 1 35 39 1 36 40 1 37 39 1 37 41 1 38 40 1 38 42 1 41 42 1', '42 46 H 19.95 -9.07 H 13.66 -14.81 H 17.44 -9.07 H 14.97 -12.56 C:21 7.59 -14.58 C:21 21.12 -12.18 C:20 22.59 -8.07 C:30 21.64 -6.61 C:17 11.63 -15.65 C:29 13.14 -15.71 C:14 18.69 -10.79 C:23 13.66 -10.79 C:17 17.46 -12.99 C:23 16.20 -10.85 O 8.80 -12.43 O 23.55 -12.23 C:25 11.19 -12.26 C:35 19.95 -7.22 C:33 12.40 -11.52 C:20 19.95 -11.52 C:22 16.20 -9.39 C:23 14.94 -10.08 C:19 14.94 -14.45 C:35 18.69 -7.95 C:32 18.69 -12.26 C:34 16.20 -13.74 O 10.00 -14.49 O 22.39 -10.11 C:171 8.78 -13.83 C:171 22.39 -11.51 C:81 11.19 -13.74 C:79 21.19 -9.39 C:35 21.19 -7.95 C:38 12.40 -14.45 C:47 19.95 -10.08 C:48 13.66 -13.74 C:49 17.44 -10.08 C:46 14.94 -11.52 C:39 18.69 -9.39 C:37 13.66 -12.26 C:43 17.44 -11.52 C:42 16.20 -12.26 35 1 -2 36 2 -2 37 3 -2 38 4 -1 5 29 1 6 30 1 33 7 -2 33 8 -1 34 9 -1 34 10 -2 39 11 -1 40 12 -1 41 13 -1 42 14 -2 15 29 2 16 30 2 17 19 1 17 31 1 18 24 1 18 33 1 19 40 1 20 25 1 20 35 1 21 22 1 21 37 1 22 38 1 23 26 1 23 36 1 24 39 1 25 41 1 26 42 1 27 29 1 31 27 -1 28 30 1 32 28 -2 31 34 1 32 33 1 32 35 1 34 36 1 35 39 1 36 40 1 37 39 1 37 41 1 38 40 1 38 42 1 41 42 1', 'C34H56O4', 528.393, 'C', 'Enc-1017', 2443, '', '', '3', 1, NULL, NULL),
(3266, '2a,3b-Diacetoxy-22-oxostictane', '2a,3b-Diacetoxy-21,21-dimethyl-22-oxo-8a,9bH,13aH,14b,17aH,18b-29,30-dinorgammacerane', 'Terpenoids', 'Triterpenoids', 'Stictanes', '[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])[C@@H:3](O[C:3001]([CH3:3002])=O)[C@H:2](O[C:2001]([CH3:2002])=O)[CH2:1][C@@:10]23[CH3:25])[C@:18]4([CH3:28])[CH2:19][CH2:20][C@:21]([CH3:30])([CH3:29])[C:22]5=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@H](OC(C)=O)C[C@@]23C)[C@]4(C)CC[C@](C)(C)C5=O', '[H][C@:55]45[CH2:18][CH2:30][C@@:43]1([CH3:17])[C@@:48]([H])([CH2:22][CH2:23][C@:46]3([H])[C@:42]1([CH3:22])[CH2:34][CH2:19][C@@:48]2([H])[C@@:39]([CH3:30])([CH3:18])[C@@H:81](O[C:171]([CH3:21])=O)[C@H:72](O[C:171]([CH3:21])=O)[CH2:39][C@@:38]23[CH3:24])[C@:43]4([CH3:14])[CH2:36][CH2:37][C@:44]([CH3:27])([CH3:26])[C:217]5=O', '43 47 H 20.96 -5.99 H 14.67 -11.73 H 18.45 -5.99 H 15.98 -9.48 C:3002 8.60 -11.50 C:29 23.60 -4.99 C:30 22.65 -3.53 C:24 12.64 -12.57 C:23 14.15 -12.63 C:28 19.70 -7.71 C:25 14.67 -7.71 C:27 18.47 -9.91 C:26 17.21 -7.77 O 9.81 -9.35 C:2 12.20 -9.18 C:20 20.96 -4.14 C:1 13.41 -8.44 C:16 20.96 -8.44 C:12 17.21 -6.31 C:11 15.95 -7.00 C:6 15.95 -11.37 C:19 19.70 -4.87 C:15 19.70 -9.18 C:7 17.21 -10.66 O 11.01 -11.41 C:3001 9.79 -10.75 C:3 12.20 -10.66 C:22 22.20 -6.31 C:21 22.20 -4.87 C:4 13.41 -11.37 C:17 20.96 -7.00 C:5 14.67 -10.66 C:13 18.45 -7.00 C:9 15.95 -8.44 C:18 19.70 -6.31 C:10 14.67 -9.18 C:14 18.45 -8.44 C:8 17.21 -9.18 O 11.01 -8.45 C:2001 11.04 -7.05 C:2002 9.85 -6.32 O 12.27 -6.38 O 23.40 -7.03 31 1 -2 32 2 -2 33 3 -2 34 4 -1 5 26 1 29 6 -2 29 7 -1 30 8 -1 30 9 -2 35 10 -1 36 11 -1 37 12 -1 38 13 -2 14 26 2 15 17 1 15 27 1 16 22 1 16 29 1 17 36 1 18 23 1 18 31 1 19 20 1 19 33 1 20 34 1 21 24 1 21 32 1 22 35 1 23 37 1 24 38 1 25 26 1 27 25 -1 27 30 1 28 29 1 28 31 1 30 32 1 31 35 1 32 36 1 33 35 1 33 37 1 34 36 1 34 38 1 37 38 1 15 39 -2 39 40 1 40 41 1 40 42 2 28 43 2', '43 47 H 20.96 -5.99 H 14.67 -11.73 H 18.45 -5.99 H 15.98 -9.48 C 8.60 -11.50 C 23.60 -4.99 C 22.65 -3.53 C 12.64 -12.57 C 14.15 -12.63 C 19.70 -7.71 C 14.67 -7.71 C 18.47 -9.91 C 17.21 -7.77 O 9.81 -9.35 C 12.20 -9.18 C 20.96 -4.14 C 13.41 -8.44 C 20.96 -8.44 C 17.21 -6.31 C 15.95 -7.00 C 15.95 -11.37 C 19.70 -4.87 C 19.70 -9.18 C 17.21 -10.66 O 11.01 -11.41 C 9.79 -10.75 C 12.20 -10.66 C 22.20 -6.31 C 22.20 -4.87 C 13.41 -11.37 C 20.96 -7.00 C 14.67 -10.66 C 18.45 -7.00 C 15.95 -8.44 C 19.70 -6.31 C 14.67 -9.18 C 18.45 -8.44 C 17.21 -9.18 O 11.01 -8.45 C 11.04 -7.05 C 9.85 -6.32 O 12.27 -6.38 O 23.40 -7.03 31 1 -2 32 2 -2 33 3 -2 34 4 -1 5 26 1 29 6 -2 29 7 -1 30 8 -1 30 9 -2 35 10 -1 36 11 -1 37 12 -1 38 13 -2 14 26 2 15 17 1 15 27 1 16 22 1 16 29 1 17 36 1 18 23 1 18 31 1 19 20 1 19 33 1 20 34 1 21 24 1 21 32 1 22 35 1 23 37 1 24 38 1 25 26 1 27 25 -1 27 30 1 28 29 1 28 31 1 30 32 1 31 35 1 32 36 1 33 35 1 33 37 1 34 36 1 34 38 1 37 38 1 15 39 -2 39 40 1 40 41 1 40 42 2 28 43 2', '43 47 H 20.96 -5.99 H 14.67 -11.73 H 18.45 -5.99 H 15.98 -9.48 C:21 8.60 -11.50 C:26 23.60 -4.99 C:27 22.65 -3.53 C:18 12.64 -12.57 C:30 14.15 -12.63 C:14 19.70 -7.71 C:24 14.67 -7.71 C:17 18.47 -9.91 C:22 17.21 -7.77 O 9.81 -9.35 C:72 12.20 -9.18 C:37 20.96 -4.14 C:39 13.41 -8.44 C:18 20.96 -8.44 C:22 17.21 -6.31 C:23 15.95 -7.00 C:19 15.95 -11.37 C:36 19.70 -4.87 C:30 19.70 -9.18 C:34 17.21 -10.66 O 11.01 -11.41 C:171 9.79 -10.75 C:81 12.20 -10.66 C:217 22.20 -6.31 C:44 22.20 -4.87 C:39 13.41 -11.37 C:55 20.96 -7.00 C:48 14.67 -10.66 C:48 18.45 -7.00 C:46 15.95 -8.44 C:43 19.70 -6.31 C:38 14.67 -9.18 C:43 18.45 -8.44 C:42 17.21 -9.18 O 11.01 -8.45 C:171 11.04 -7.05 C:21 9.85 -6.32 O 12.27 -6.38 O 23.40 -7.03 31 1 -2 32 2 -2 33 3 -2 34 4 -1 5 26 1 29 6 -2 29 7 -1 30 8 -1 30 9 -2 35 10 -1 36 11 -1 37 12 -1 38 13 -2 14 26 2 15 17 1 15 27 1 16 22 1 16 29 1 17 36 1 18 23 1 18 31 1 19 20 1 19 33 1 20 34 1 21 24 1 21 32 1 22 35 1 23 37 1 24 38 1 25 26 1 27 25 -1 27 30 1 28 29 1 28 31 1 30 32 1 31 35 1 32 36 1 33 35 1 33 37 1 34 36 1 34 38 1 37 38 1 15 39 -2 39 40 1 40 41 1 40 42 2 28 43 2', 'C34H54O5', 542.393, 'C', 'Enc-1018', 2443, '', '', '3', 1, NULL, NULL),
(3267, '2a,3b-Diacetoxy-22a-hydroxystictane', '2a,3b-Diacetoxy-21,21-dimethyl-22a-hydroxy-8a,9bH,13aH,14b,17aH,18b-29,30-dinorgammacerane', 'Terpenoids', 'Triterpenoids', 'Stictanes', '[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)[C@H:2](O[C:2001]([CH3:2002])=O)[CH2:1][C@@:10]23[CH3:25])[C@:18]4([CH3:28])[CH2:19][CH2:20][C@@:21]([CH3:29])([CH3:30])[C@@H:22]5O', '[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@H](OC(C)=O)C[C@@]23C)[C@]4(C)CC[C@@](C)(C)[C@@H]5O', '[H][C@:49]45[CH2:19][CH2:32][C@@:43]1([CH3:17])[C@@:49]([H])([CH2:21][CH2:23][C@:46]3([H])[C@:42]1([CH3:22])[CH2:34][CH2:19][C@@:48]2([H])[C@:39]([CH3:18])([CH3:29])[C@@H:81](O[C:171]([CH3:21])=O)[C@H:72](O[C:171]([CH3:21])=O)[CH2:39][C@@:37]23[CH3:24])[C@:38]4([CH3:13])[CH2:35][CH2:35][C@@:36]([CH3:19])([CH3:30])[C@@H:77]5O', '43 47 H 20.96 -5.99 H 14.67 -11.73 H 18.45 -5.99 H 15.98 -9.48 C:2002 9.85 -6.32 C:3002 8.60 -11.50 C:30 22.65 -3.53 C:29 23.60 -4.99 C:23 14.15 -12.63 C:24 12.64 -12.57 C:28 19.70 -7.71 C:27 18.47 -9.91 C:26 17.21 -7.77 C:25 14.67 -7.71 O 12.27 -6.38 O 9.81 -9.35 C:20 20.96 -4.14 C:16 20.96 -8.44 C:12 17.21 -6.31 C:11 15.95 -7.00 C:6 15.95 -11.37 C:19 19.70 -4.87 C:15 19.70 -9.18 C:7 17.21 -10.66 C:1 13.41 -8.44 O 11.01 -8.45 O 11.01 -11.41 C:2001 11.04 -7.05 C:3001 9.79 -10.75 C:22 22.20 -6.31 C:2 12.20 -9.18 C:3 12.20 -10.66 C:21 22.20 -4.87 C:4 13.41 -11.37 C:17 20.96 -7.00 C:5 14.67 -10.66 C:13 18.45 -7.00 C:9 15.95 -8.44 C:18 19.70 -6.31 C:14 18.45 -8.44 C:8 17.21 -9.18 C:10 14.67 -9.18 O 23.40 -7.04 35 1 -2 36 2 -2 37 3 -2 38 4 -1 5 28 1 6 29 1 33 7 -1 33 8 -2 34 9 -2 34 10 -1 39 11 -1 40 12 -1 41 13 -2 42 14 -1 15 28 2 16 29 2 17 22 1 17 33 1 18 23 1 18 35 1 19 20 1 19 37 1 20 38 1 21 24 1 21 36 1 22 39 1 23 40 1 24 41 1 25 31 1 25 42 1 26 28 1 31 26 -2 27 29 1 32 27 -1 30 33 1 30 35 1 31 32 1 32 34 1 34 36 1 35 39 1 36 42 1 37 39 1 37 40 1 38 41 1 38 42 1 40 41 1 30 43 -2', '43 47 H 20.96 -5.99 H 14.67 -11.73 H 18.45 -5.99 H 15.98 -9.48 C 9.85 -6.32 C 8.60 -11.50 C 22.65 -3.53 C 23.60 -4.99 C 14.15 -12.63 C 12.64 -12.57 C 19.70 -7.71 C 18.47 -9.91 C 17.21 -7.77 C 14.67 -7.71 O 12.27 -6.38 O 9.81 -9.35 C 20.96 -4.14 C 20.96 -8.44 C 17.21 -6.31 C 15.95 -7.00 C 15.95 -11.37 C 19.70 -4.87 C 19.70 -9.18 C 17.21 -10.66 C 13.41 -8.44 O 11.01 -8.45 O 11.01 -11.41 C 11.04 -7.05 C 9.79 -10.75 C 22.20 -6.31 C 12.20 -9.18 C 12.20 -10.66 C 22.20 -4.87 C 13.41 -11.37 C 20.96 -7.00 C 14.67 -10.66 C 18.45 -7.00 C 15.95 -8.44 C 19.70 -6.31 C 18.45 -8.44 C 17.21 -9.18 C 14.67 -9.18 O 23.40 -7.04 35 1 -2 36 2 -2 37 3 -2 38 4 -1 5 28 1 6 29 1 33 7 -1 33 8 -2 34 9 -2 34 10 -1 39 11 -1 40 12 -1 41 13 -2 42 14 -1 15 28 2 16 29 2 17 22 1 17 33 1 18 23 1 18 35 1 19 20 1 19 37 1 20 38 1 21 24 1 21 36 1 22 39 1 23 40 1 24 41 1 25 31 1 25 42 1 26 28 1 31 26 -2 27 29 1 32 27 -1 30 33 1 30 35 1 31 32 1 32 34 1 34 36 1 35 39 1 36 42 1 37 39 1 37 40 1 38 41 1 38 42 1 40 41 1 30 43 -2', '43 47 H 20.96 -5.99 H 14.67 -11.73 H 18.45 -5.99 H 15.98 -9.48 C:21 9.85 -6.32 C:21 8.60 -11.50 C:30 22.65 -3.53 C:19 23.60 -4.99 C:29 14.15 -12.63 C:18 12.64 -12.57 C:13 19.70 -7.71 C:17 18.47 -9.91 C:22 17.21 -7.77 C:24 14.67 -7.71 O 12.27 -6.38 O 9.81 -9.35 C:35 20.96 -4.14 C:19 20.96 -8.44 C:21 17.21 -6.31 C:23 15.95 -7.00 C:19 15.95 -11.37 C:35 19.70 -4.87 C:32 19.70 -9.18 C:34 17.21 -10.66 C:39 13.41 -8.44 O 11.01 -8.45 O 11.01 -11.41 C:171 11.04 -7.05 C:171 9.79 -10.75 C:77 22.20 -6.31 C:72 12.20 -9.18 C:81 12.20 -10.66 C:36 22.20 -4.87 C:39 13.41 -11.37 C:49 20.96 -7.00 C:48 14.67 -10.66 C:49 18.45 -7.00 C:46 15.95 -8.44 C:38 19.70 -6.31 C:43 18.45 -8.44 C:42 17.21 -9.18 C:37 14.67 -9.18 O 23.40 -7.04 35 1 -2 36 2 -2 37 3 -2 38 4 -1 5 28 1 6 29 1 33 7 -1 33 8 -2 34 9 -2 34 10 -1 39 11 -1 40 12 -1 41 13 -2 42 14 -1 15 28 2 16 29 2 17 22 1 17 33 1 18 23 1 18 35 1 19 20 1 19 37 1 20 38 1 21 24 1 21 36 1 22 39 1 23 40 1 24 41 1 25 31 1 25 42 1 26 28 1 31 26 -2 27 29 1 32 27 -1 30 33 1 30 35 1 31 32 1 32 34 1 34 36 1 35 39 1 36 42 1 37 39 1 37 40 1 38 41 1 38 42 1 40 41 1 30 43 -2', 'C34H56O5', 544.393, 'C', 'Enc-1018b', 2443, '', '', '3', 1, NULL, NULL),
(3268, '2a,3b,22a-Triacetoxystictane', '21,21-Dimethyl-2a,3b,22a-triacetoxy-8a,9bH,13aH,14b,17aH,18b-29,30-dinorgammacerane', 'Terpenoids', 'Triterpenoids', 'Stictanes', '[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)[C@H:2](O[C:2001]([CH3:2002])=O)[CH2:1][C@@:10]23[CH3:25])[C@:18]4([CH3:28])[CH2:19][CH2:20][C@@:21]([CH3:29])([CH3:30])[C@@H:22]5O[C:22001]([CH3:22002])=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@H](OC(C)=O)C[C@@]23C)[C@]4(C)CC[C@@](C)(C)[C@@H]5OC(C)=O', '[H][C@:47]45[CH2:20][CH2:32][C@@:43]1([CH3:17])[C@@:49]([H])([CH2:21][CH2:23][C@:46]3([H])[C@:42]1([CH3:22])[CH2:34][CH2:19][C@@:48]2([H])[C@:39]([CH3:18])([CH3:29])[C@@H:81](O[C:171]([CH3:21])=O)[C@H:72](O[C:171]([CH3:21])=O)[CH2:39][C@@:37]23[CH3:24])[C@:39]4([CH3:13])[CH2:35][CH2:35][C@@:35]([CH3:20])([CH3:29])[C@@H:78]5O[C:170]([CH3:21])=O', '46 50 H 19.33 -5.98 H 13.04 -11.73 H 16.82 -5.98 H 14.35 -9.48 C:2002 8.11 -6.38 C:3002 6.96 -11.51 C:22002 24.18 -6.89 C:30 21.02 -3.52 C:29 21.97 -4.98 C:23 12.52 -12.63 C:24 11.00 -12.57 C:28 18.08 -7.72 C:27 16.84 -9.91 C:26 15.58 -7.78 C:25 13.04 -7.72 O 10.53 -6.33 O 8.13 -9.36 O 22.91 -4.86 C:20 19.33 -4.13 C:16 19.33 -8.45 C:6 14.32 -11.37 C:12 15.58 -6.31 C:11 14.32 -7.00 C:19 18.08 -4.86 C:15 18.08 -9.18 C:7 15.58 -10.66 C:1 11.78 -8.45 O 9.37 -8.46 O 9.38 -11.41 O 21.77 -7.04 C:2001 9.34 -7.06 C:3001 8.14 -10.76 C:22001 22.92 -6.27 C:2 10.56 -9.18 C:3 10.56 -10.66 C:22 20.57 -6.31 C:21 20.57 -4.86 C:4 11.78 -11.37 C:17 19.33 -7.00 C:5 13.04 -10.66 C:13 16.82 -7.00 C:9 14.32 -8.45 C:18 18.08 -6.31 C:14 16.82 -8.45 C:8 15.58 -9.18 C:10 13.04 -9.18 39 1 -2 40 2 -2 41 3 -2 42 4 -1 5 31 1 6 32 1 7 33 1 37 8 -1 37 9 -2 38 10 -2 38 11 -1 43 12 -1 44 13 -1 45 14 -2 46 15 -1 16 31 2 17 32 2 18 33 2 19 24 1 19 37 1 20 25 1 20 39 1 21 26 1 21 40 1 22 23 1 22 41 1 23 42 1 24 43 1 25 44 1 26 45 1 27 34 1 27 46 1 28 31 1 34 28 -2 29 32 1 35 29 -1 30 33 1 36 30 -2 34 35 1 35 38 1 36 37 1 36 39 1 38 40 1 39 43 1 40 46 1 41 43 1 41 44 1 42 45 1 42 46 1 44 45 1', '46 50 H 19.33 -5.98 H 13.04 -11.73 H 16.82 -5.98 H 14.35 -9.48 C 8.11 -6.38 C 6.96 -11.51 C 24.18 -6.89 C 21.02 -3.52 C 21.97 -4.98 C 12.52 -12.63 C 11.00 -12.57 C 18.08 -7.72 C 16.84 -9.91 C 15.58 -7.78 C 13.04 -7.72 O 10.53 -6.33 O 8.13 -9.36 O 22.91 -4.86 C 19.33 -4.13 C 19.33 -8.45 C 14.32 -11.37 C 15.58 -6.31 C 14.32 -7.00 C 18.08 -4.86 C 18.08 -9.18 C 15.58 -10.66 C 11.78 -8.45 O 9.37 -8.46 O 9.38 -11.41 O 21.77 -7.04 C 9.34 -7.06 C 8.14 -10.76 C 22.92 -6.27 C 10.56 -9.18 C 10.56 -10.66 C 20.57 -6.31 C 20.57 -4.86 C 11.78 -11.37 C 19.33 -7.00 C 13.04 -10.66 C 16.82 -7.00 C 14.32 -8.45 C 18.08 -6.31 C 16.82 -8.45 C 15.58 -9.18 C 13.04 -9.18 39 1 -2 40 2 -2 41 3 -2 42 4 -1 5 31 1 6 32 1 7 33 1 37 8 -1 37 9 -2 38 10 -2 38 11 -1 43 12 -1 44 13 -1 45 14 -2 46 15 -1 16 31 2 17 32 2 18 33 2 19 24 1 19 37 1 20 25 1 20 39 1 21 26 1 21 40 1 22 23 1 22 41 1 23 42 1 24 43 1 25 44 1 26 45 1 27 34 1 27 46 1 28 31 1 34 28 -2 29 32 1 35 29 -1 30 33 1 36 30 -2 34 35 1 35 38 1 36 37 1 36 39 1 38 40 1 39 43 1 40 46 1 41 43 1 41 44 1 42 45 1 42 46 1 44 45 1', '46 50 H 19.33 -5.98 H 13.04 -11.73 H 16.82 -5.98 H 14.35 -9.48 C:21 8.11 -6.38 C:21 6.96 -11.51 C:21 24.18 -6.89 C:29 21.02 -3.52 C:20 21.97 -4.98 C:29 12.52 -12.63 C:18 11.00 -12.57 C:13 18.08 -7.72 C:17 16.84 -9.91 C:22 15.58 -7.78 C:24 13.04 -7.72 O 10.53 -6.33 O 8.13 -9.36 O 22.91 -4.86 C:35 19.33 -4.13 C:20 19.33 -8.45 C:19 14.32 -11.37 C:21 15.58 -6.31 C:23 14.32 -7.00 C:35 18.08 -4.86 C:32 18.08 -9.18 C:34 15.58 -10.66 C:39 11.78 -8.45 O 9.37 -8.46 O 9.38 -11.41 O 21.77 -7.04 C:171 9.34 -7.06 C:171 8.14 -10.76 C:170 22.92 -6.27 C:72 10.56 -9.18 C:81 10.56 -10.66 C:78 20.57 -6.31 C:35 20.57 -4.86 C:39 11.78 -11.37 C:47 19.33 -7.00 C:48 13.04 -10.66 C:49 16.82 -7.00 C:46 14.32 -8.45 C:39 18.08 -6.31 C:43 16.82 -8.45 C:42 15.58 -9.18 C:37 13.04 -9.18 39 1 -2 40 2 -2 41 3 -2 42 4 -1 5 31 1 6 32 1 7 33 1 37 8 -1 37 9 -2 38 10 -2 38 11 -1 43 12 -1 44 13 -1 45 14 -2 46 15 -1 16 31 2 17 32 2 18 33 2 19 24 1 19 37 1 20 25 1 20 39 1 21 26 1 21 40 1 22 23 1 22 41 1 23 42 1 24 43 1 25 44 1 26 45 1 27 34 1 27 46 1 28 31 1 34 28 -2 29 32 1 35 29 -1 30 33 1 36 30 -2 34 35 1 35 38 1 36 37 1 36 39 1 38 40 1 39 43 1 40 46 1 41 43 1 41 44 1 42 45 1 42 46 1 44 45 1', 'C36H58O6', 586.413, 'C', 'Enc-1019', 2443, 'Igual a M-284', '', '3', 1, NULL, NULL),
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(3275, 'Psoracinol', '7b-Hydroxylup-20(29)-ene', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][C@H:7](O)[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][CH2:3][C@:4]5([CH3:23])[CH3:24]', '[H][C@@]45C[C@H](O)[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)CCC[C@]5(C)C', '[H][C@@:56]45[CH2:37][C@H:77](O)[C@:49]3([CH3:13])[C@:51]([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][CH2:27][C@:43]23[CH3:16])[C@@:37]4([CH3:16])[CH2:40][CH2:18][CH2:42][C@:34]5([CH3:28])[CH3:16]', '35 39 C:5 13.13 -11.15 C:10 13.13 -9.68 C:1 11.88 -8.96 C:2 10.63 -9.68 C:3 10.63 -11.15 C:4 11.88 -11.87 C:6 14.39 -11.87 C:7 15.64 -11.15 C:8 15.64 -9.68 C:9 14.39 -8.96 C:14 16.89 -8.96 C:13 16.89 -7.52 C:12 15.64 -6.78 C:11 14.39 -7.52 C:15 18.15 -9.68 C:16 19.42 -8.96 C:17 19.42 -7.52 C:18 18.15 -6.78 C:24 10.92 -13.11 C:23 12.71 -13.06 C:28 19.42 -6.07 C:25 13.13 -8.25 C:26 15.64 -8.25 C:27 16.89 -10.41 H 18.15 -7.84 H 13.13 -12.08 H 14.39 -9.90 C:22 20.46 -6.54 C:21 19.88 -5.24 C:19 18.45 -5.40 C:20 17.50 -4.35 C:29 17.94 -2.98 C:30 16.11 -4.65 H 16.89 -6.48 O 16.84 -11.87 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 8 35 -1', '35 39 C 13.13 -11.15 C 13.13 -9.68 C 11.88 -8.96 C 10.63 -9.68 C 10.63 -11.15 C 11.88 -11.87 C 14.39 -11.87 C 15.64 -11.15 C 15.64 -9.68 C 14.39 -8.96 C 16.89 -8.96 C 16.89 -7.52 C 15.64 -6.78 C 14.39 -7.52 C 18.15 -9.68 C 19.42 -8.96 C 19.42 -7.52 C 18.15 -6.78 C 10.92 -13.11 C 12.71 -13.06 C 19.42 -6.07 C 13.13 -8.25 C 15.64 -8.25 C 16.89 -10.41 H 18.15 -7.84 H 13.13 -12.08 H 14.39 -9.90 C 20.46 -6.54 C 19.88 -5.24 C 18.45 -5.40 C 17.50 -4.35 C 17.94 -2.98 C 16.11 -4.65 H 16.89 -6.48 O 16.84 -11.87 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 8 35 -1', '35 39 C:56 13.13 -11.15 C:37 13.13 -9.68 C:40 11.88 -8.96 C:18 10.63 -9.68 C:42 10.63 -11.15 C:34 11.88 -11.87 C:37 14.39 -11.87 C:77 15.64 -11.15 C:49 15.64 -9.68 C:51 14.39 -8.96 C:43 16.89 -8.96 C:38 16.89 -7.52 C:25 15.64 -6.78 C:21 14.39 -7.52 C:27 18.15 -9.68 C:36 19.42 -8.96 C:43 19.42 -7.52 C:48 18.15 -6.78 C:16 10.92 -13.11 C:28 12.71 -13.06 C:18 19.42 -6.07 C:16 13.13 -8.25 C:13 15.64 -8.25 C:16 16.89 -10.41 H 18.15 -7.84 H 13.13 -12.08 H 14.39 -9.90 C:40 20.46 -6.54 C:30 19.88 -5.24 C:48 18.45 -5.40 C:151 17.50 -4.35 C:109 17.94 -2.98 C:19 16.11 -4.65 H 16.89 -6.48 O 16.84 -11.87 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 8 35 -1', 'C30H50O', 426.352, 'C', 'Enc-1042', 1862, '', '', '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
(3276, '', '3b-Hydroxy-20-oxo-30-norlupane', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]1([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@@:13]3([H])[C@@:14]1([CH3:27])[CH2:15][CH2:16][C@@:17]2([CH3:28])[CH2:22][CH2:21][C@@H:19]([C:20]([CH3:29])=O)[C@@:18]23[H])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@@:4]5([CH3:24])[CH3:23]', '[H][C@@]45CC[C@]1(C)[C@]([H])(CC[C@@]3([H])[C@@]1(C)CC[C@@]2(C)CC[C@@H](C(C)=O)[C@@]23[H])[C@@]4(C)CC[C@H](O)[C@@]5(C)C', '[H][C@@:56]45[CH2:19][CH2:35][C@:41]1([CH3:16])[C@:51]([H])([CH2:21][CH2:28][C@@:38]3([H])[C@@:42]1([CH3:15])[CH2:28][CH2:35][C@@:43]2([CH3:18])[CH2:40][CH2:28][C@@H:53]([C:211]([CH3:29])=O)[C@@:50]23[H])[C@@:37]4([CH3:16])[CH2:39][CH2:28][C@H:78](O)[C@@:40]5([CH3:16])[CH3:29]', '35 39 H 13.74 -12.08 H 15.00 -9.90 H 17.50 -6.48 H 18.76 -7.84 C:29 18.55 -2.98 C:23 13.32 -13.06 C:24 11.53 -13.11 C:28 20.03 -6.07 C:25 13.74 -8.25 C:26 16.25 -8.25 C:27 17.50 -10.41 O 16.72 -4.65 O 10.04 -11.87 C:2 11.24 -9.68 C:21 20.49 -5.24 C:22 21.07 -6.54 C:1 12.49 -8.96 C:16 20.03 -8.96 C:11 15.00 -7.52 C:6 15.00 -11.87 C:12 16.25 -6.78 C:15 18.76 -9.68 C:7 16.25 -11.15 C:20 18.11 -4.35 C:3 11.24 -11.15 C:19 19.06 -5.40 C:4 12.49 -11.87 C:17 20.03 -7.52 C:5 13.74 -11.15 C:9 15.00 -8.96 C:13 17.50 -7.52 C:10 13.74 -9.68 C:8 16.25 -9.68 C:14 17.50 -8.96 C:18 18.76 -6.78 29 1 -2 30 2 -2 31 3 -1 35 4 -2 5 24 1 27 6 -2 27 7 -1 28 8 -1 32 9 -1 33 10 -1 34 11 -2 12 24 2 25 13 -1 14 17 1 14 25 1 15 16 1 15 26 1 16 28 1 17 32 1 18 22 1 18 28 1 19 21 1 19 30 1 20 23 1 20 29 1 21 31 1 22 34 1 23 33 1 26 24 -2 25 27 1 26 35 1 27 29 1 28 35 1 29 32 1 30 32 1 30 33 1 31 34 1 31 35 1 33 34 1', '35 39 H 13.74 -12.08 H 15.00 -9.90 H 17.50 -6.48 H 18.76 -7.84 C 18.55 -2.98 C 13.32 -13.06 C 11.53 -13.11 C 20.03 -6.07 C 13.74 -8.25 C 16.25 -8.25 C 17.50 -10.41 O 16.72 -4.65 O 10.04 -11.87 C 11.24 -9.68 C 20.49 -5.24 C 21.07 -6.54 C 12.49 -8.96 C 20.03 -8.96 C 15.00 -7.52 C 15.00 -11.87 C 16.25 -6.78 C 18.76 -9.68 C 16.25 -11.15 C 18.11 -4.35 C 11.24 -11.15 C 19.06 -5.40 C 12.49 -11.87 C 20.03 -7.52 C 13.74 -11.15 C 15.00 -8.96 C 17.50 -7.52 C 13.74 -9.68 C 16.25 -9.68 C 17.50 -8.96 C 18.76 -6.78 29 1 -2 30 2 -2 31 3 -1 35 4 -2 5 24 1 27 6 -2 27 7 -1 28 8 -1 32 9 -1 33 10 -1 34 11 -2 12 24 2 25 13 -1 14 17 1 14 25 1 15 16 1 15 26 1 16 28 1 17 32 1 18 22 1 18 28 1 19 21 1 19 30 1 20 23 1 20 29 1 21 31 1 22 34 1 23 33 1 26 24 -2 25 27 1 26 35 1 27 29 1 28 35 1 29 32 1 30 32 1 30 33 1 31 34 1 31 35 1 33 34 1', '35 39 H 13.74 -12.08 H 15.00 -9.90 H 17.50 -6.48 H 18.76 -7.84 C:29 18.55 -2.98 C:29 13.32 -13.06 C:16 11.53 -13.11 C:18 20.03 -6.07 C:16 13.74 -8.25 C:16 16.25 -8.25 C:15 17.50 -10.41 O 16.72 -4.65 O 10.04 -11.87 C:28 11.24 -9.68 C:28 20.49 -5.24 C:40 21.07 -6.54 C:39 12.49 -8.96 C:35 20.03 -8.96 C:21 15.00 -7.52 C:19 15.00 -11.87 C:28 16.25 -6.78 C:28 18.76 -9.68 C:35 16.25 -11.15 C:211 18.11 -4.35 C:78 11.24 -11.15 C:53 19.06 -5.40 C:40 12.49 -11.87 C:43 20.03 -7.52 C:56 13.74 -11.15 C:51 15.00 -8.96 C:38 17.50 -7.52 C:37 13.74 -9.68 C:41 16.25 -9.68 C:42 17.50 -8.96 C:50 18.76 -6.78 29 1 -2 30 2 -2 31 3 -1 35 4 -2 5 24 1 27 6 -2 27 7 -1 28 8 -1 32 9 -1 33 10 -1 34 11 -2 12 24 2 25 13 -1 14 17 1 14 25 1 15 16 1 15 26 1 16 28 1 17 32 1 18 22 1 18 28 1 19 21 1 19 30 1 20 23 1 20 29 1 21 31 1 22 34 1 23 33 1 26 24 -2 25 27 1 26 35 1 27 29 1 28 35 1 29 32 1 30 32 1 30 33 1 31 34 1 31 35 1 33 34 1', 'C29H48O2', 428.341, 'P', 'Enc-1043', 33, '', '', '3', 1, NULL, NULL),
(3277, 'Canaric Acid', '3,4-Secolup-4(23):20(29)-dien-3-oic acid methyl ester', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]4([C:4](=[CH2:23])[CH3:24])[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:3](=O)O[CH3:3001]', '[H][C@@]4(C(=C)C)CC[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)CCC(=O)OC', '[H][C@@:41]4([C:148](=[CH2:114])[CH3:23])[CH2:29][CH2:34][C@:41]3([CH3:16])[C@:50]([H])([CH2:22][CH2:25][C@:38]2([H])[C@@:48]1([H])[C@H:48]([C:150](=[CH2:109])[CH3:19])[CH2:30][CH2:40][C@:43]1([CH3:18])[CH2:36][CH2:28][C@:43]23[CH3:15])[C@@:39]4([CH3:20])[CH2:25][CH2:33][C:175](=O)O[CH3:52]', '37 40 C:5 14.93 -11.09 C:10 14.93 -9.63 C:1 13.68 -8.90 C:2 12.42 -9.63 C:4 13.68 -11.82 C:6 16.20 -11.82 C:7 17.46 -11.09 C:8 17.46 -9.63 C:9 16.20 -8.90 C:14 18.72 -8.90 C:13 18.72 -7.45 C:12 17.46 -6.71 C:11 16.20 -7.45 C:15 19.98 -9.63 C:16 21.26 -8.90 C:17 21.26 -7.45 C:18 19.98 -6.71 C:28 21.26 -5.99 C:25 14.93 -8.19 C:26 17.46 -8.19 C:27 18.72 -10.36 H 19.98 -7.77 H 14.93 -12.03 H 16.20 -9.85 C:22 22.31 -6.47 C:21 21.72 -5.16 C:19 20.29 -5.32 C:20 19.33 -4.26 C:29 19.77 -2.89 C:30 17.93 -4.57 H 18.72 -6.41 C:3 11.22 -8.90 O 9.98 -9.59 O 11.21 -7.49 C:24 12.46 -11.11 C:23 13.64 -13.23 C:3001 8.78 -8.87 1 2 1 2 3 1 3 4 1 5 1 1 6 7 1 7 8 1 8 9 1 2 9 1 1 6 1 10 11 1 11 12 1 12 13 1 9 13 1 8 10 1 14 15 1 15 16 1 16 17 1 11 17 1 10 14 1 16 18 -1 2 19 -1 8 20 -1 10 21 -2 17 22 -2 1 23 -2 9 24 -2 25 26 1 26 27 1 17 27 1 16 25 1 27 28 -2 28 29 2 28 30 1 11 31 -1 4 32 1 32 33 1 32 34 2 5 35 1 5 36 2 33 37 1', '37 40 C 14.93 -11.09 C 14.93 -9.63 C 13.68 -8.90 C 12.42 -9.63 C 13.68 -11.82 C 16.20 -11.82 C 17.46 -11.09 C 17.46 -9.63 C 16.20 -8.90 C 18.72 -8.90 C 18.72 -7.45 C 17.46 -6.71 C 16.20 -7.45 C 19.98 -9.63 C 21.26 -8.90 C 21.26 -7.45 C 19.98 -6.71 C 21.26 -5.99 C 14.93 -8.19 C 17.46 -8.19 C 18.72 -10.36 H 19.98 -7.77 H 14.93 -12.03 H 16.20 -9.85 C 22.31 -6.47 C 21.72 -5.16 C 20.29 -5.32 C 19.33 -4.26 C 19.77 -2.89 C 17.93 -4.57 H 18.72 -6.41 C 11.22 -8.90 O 9.98 -9.59 O 11.21 -7.49 C 12.46 -11.11 C 13.64 -13.23 C 8.78 -8.87 1 2 1 2 3 1 3 4 1 5 1 1 6 7 1 7 8 1 8 9 1 2 9 1 1 6 1 10 11 1 11 12 1 12 13 1 9 13 1 8 10 1 14 15 1 15 16 1 16 17 1 11 17 1 10 14 1 16 18 -1 2 19 -1 8 20 -1 10 21 -2 17 22 -2 1 23 -2 9 24 -2 25 26 1 26 27 1 17 27 1 16 25 1 27 28 -2 28 29 2 28 30 1 11 31 -1 4 32 1 32 33 1 32 34 2 5 35 1 5 36 2 33 37 1', '37 40 C:41 14.93 -11.09 C:39 14.93 -9.63 C:25 13.68 -8.90 C:33 12.42 -9.63 C:148 13.68 -11.82 C:29 16.20 -11.82 C:34 17.46 -11.09 C:41 17.46 -9.63 C:50 16.20 -8.90 C:43 18.72 -8.90 C:38 18.72 -7.45 C:25 17.46 -6.71 C:22 16.20 -7.45 C:28 19.98 -9.63 C:36 21.26 -8.90 C:43 21.26 -7.45 C:48 19.98 -6.71 C:18 21.26 -5.99 C:20 14.93 -8.19 C:16 17.46 -8.19 C:15 18.72 -10.36 H 19.98 -7.77 H 14.93 -12.03 H 16.20 -9.85 C:40 22.31 -6.47 C:30 21.72 -5.16 C:48 20.29 -5.32 C:150 19.33 -4.26 C:109 19.77 -2.89 C:19 17.93 -4.57 H 18.72 -6.41 C:175 11.22 -8.90 O 9.98 -9.59 O 11.21 -7.49 C:23 12.46 -11.11 C:114 13.64 -13.23 C:52 8.78 -8.87 1 2 1 2 3 1 3 4 1 5 1 1 6 7 1 7 8 1 8 9 1 2 9 1 1 6 1 10 11 1 11 12 1 12 13 1 9 13 1 8 10 1 14 15 1 15 16 1 16 17 1 11 17 1 10 14 1 16 18 -1 2 19 -1 8 20 -1 10 21 -2 17 22 -2 1 23 -2 9 24 -2 25 26 1 26 27 1 17 27 1 16 25 1 27 28 -2 28 29 2 28 30 1 11 31 -1 4 32 1 32 33 1 32 34 2 5 35 1 5 36 2 33 37 1', 'C31H50O2', 454.362, 'C', 'Enc-1051', 2260, '', '', '3', 1, NULL, NULL),
(3278, '3-Epibetulinic aldehyde', '3a-Hydroxylup-20(29)-en-28-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])[CH3:30])[CH2:21][CH2:22][C@:17]1([CH: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@: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)CC[C@]23C)[C@@]4(C)CC[C@@H](O)[C@]5(C)C', '[H][C@@:50]45[CH2:18][CH2:34][C@:41]3([CH3:16])[C@:51]([H])([CH2:21][CH2:26][C@:39]2([H])[C@@:48]1([H])[C@H:48]([C:150](=[CH2:110])[CH3:19])[CH2:30][CH2:33][C@:59]1([CH:206]=O)[CH2:29][CH2:30][C@:43]23[CH3:14])[C@@:37]4([CH3:16])[CH2:34][CH2:26][C@@H:76](O)[C@:38]5([CH3:28])[CH3:22]', '36 40 H 13.65 -12.09 H 17.41 -6.49 H 14.91 -9.91 H 18.68 -7.85 C:29 18.47 -2.98 C:30 16.63 -4.65 C:24 11.44 -13.12 C:23 13.23 -13.07 C:25 13.65 -8.26 C:27 17.41 -10.42 C:26 16.16 -8.26 O 21.16 -9.63 O 9.95 -11.88 C:28 21.16 -8.23 C:2 11.15 -9.69 C:21 20.41 -5.24 C:12 16.16 -6.79 C:11 14.91 -7.53 C:6 14.91 -11.88 C:1 12.40 -8.97 C:22 20.99 -6.55 C:7 16.16 -11.16 C:15 18.68 -9.69 C:16 19.95 -8.97 C:20 18.02 -4.35 C:3 11.15 -11.16 C:19 18.98 -5.41 C:4 12.40 -11.88 C:5 13.65 -11.16 C:13 17.41 -7.53 C:9 14.91 -8.97 C:18 18.68 -6.79 C:10 13.65 -9.69 C:14 17.41 -8.97 C:8 16.16 -9.69 C:17 19.95 -7.53 29 1 -2 30 2 -1 31 3 -2 32 4 -2 5 25 2 6 25 1 28 7 -1 28 8 -2 33 9 -1 34 10 -2 35 11 -1 12 14 2 26 13 -2 36 14 -1 15 20 1 15 26 1 16 21 1 16 27 1 17 18 1 17 30 1 18 31 1 19 22 1 19 29 1 20 33 1 21 36 1 22 35 1 23 24 1 23 34 1 24 36 1 27 25 -2 26 28 1 27 32 1 28 29 1 29 33 1 30 32 1 30 34 1 31 33 1 31 35 1 32 36 1 34 35 1', '36 40 H 13.65 -12.09 H 17.41 -6.49 H 14.91 -9.91 H 18.68 -7.85 C 18.47 -2.98 C 16.63 -4.65 C 11.44 -13.12 C 13.23 -13.07 C 13.65 -8.26 C 17.41 -10.42 C 16.16 -8.26 O 21.16 -9.63 O 9.95 -11.88 C 21.16 -8.23 C 11.15 -9.69 C 20.41 -5.24 C 16.16 -6.79 C 14.91 -7.53 C 14.91 -11.88 C 12.40 -8.97 C 20.99 -6.55 C 16.16 -11.16 C 18.68 -9.69 C 19.95 -8.97 C 18.02 -4.35 C 11.15 -11.16 C 18.98 -5.41 C 12.40 -11.88 C 13.65 -11.16 C 17.41 -7.53 C 14.91 -8.97 C 18.68 -6.79 C 13.65 -9.69 C 17.41 -8.97 C 16.16 -9.69 C 19.95 -7.53 29 1 -2 30 2 -1 31 3 -2 32 4 -2 5 25 2 6 25 1 28 7 -1 28 8 -2 33 9 -1 34 10 -2 35 11 -1 12 14 2 26 13 -2 36 14 -1 15 20 1 15 26 1 16 21 1 16 27 1 17 18 1 17 30 1 18 31 1 19 22 1 19 29 1 20 33 1 21 36 1 22 35 1 23 24 1 23 34 1 24 36 1 27 25 -2 26 28 1 27 32 1 28 29 1 29 33 1 30 32 1 30 34 1 31 33 1 31 35 1 32 36 1 34 35 1', '36 40 H 13.65 -12.09 H 17.41 -6.49 H 14.91 -9.91 H 18.68 -7.85 C:110 18.47 -2.98 C:19 16.63 -4.65 C:22 11.44 -13.12 C:28 13.23 -13.07 C:16 13.65 -8.26 C:14 17.41 -10.42 C:16 16.16 -8.26 O 21.16 -9.63 O 9.95 -11.88 C:206 21.16 -8.23 C:26 11.15 -9.69 C:30 20.41 -5.24 C:26 16.16 -6.79 C:21 14.91 -7.53 C:18 14.91 -11.88 C:34 12.40 -8.97 C:33 20.99 -6.55 C:34 16.16 -11.16 C:30 18.68 -9.69 C:29 19.95 -8.97 C:150 18.02 -4.35 C:76 11.15 -11.16 C:48 18.98 -5.41 C:38 12.40 -11.88 C:50 13.65 -11.16 C:39 17.41 -7.53 C:51 14.91 -8.97 C:48 18.68 -6.79 C:37 13.65 -9.69 C:43 17.41 -8.97 C:41 16.16 -9.69 C:59 19.95 -7.53 29 1 -2 30 2 -1 31 3 -2 32 4 -2 5 25 2 6 25 1 28 7 -1 28 8 -2 33 9 -1 34 10 -2 35 11 -1 12 14 2 26 13 -2 36 14 -1 15 20 1 15 26 1 16 21 1 16 27 1 17 18 1 17 30 1 18 31 1 19 22 1 19 29 1 20 33 1 21 36 1 22 35 1 23 24 1 23 34 1 24 36 1 27 25 -2 26 28 1 27 32 1 28 29 1 29 33 1 30 32 1 30 34 1 31 33 1 31 35 1 32 36 1 34 35 1', 'C30H48O2', 440.352, 'C', 'Enc-1052', 1549, 'Igual a M-296', '', '3', 1, NULL, NULL),
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(3288, '', '3a,23-Dihidroxilup-20(29)-ene', '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])([CH2:23]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])[CH3:30])[C@:18]45[H]', '[H][C@]34CC[C@]2([H])[C@@]1(C)CC[C@@H](O)[C@@](C)(CO)[C@]1([H])CC[C@@]2(C)[C@]3(C)CC[C@@]5(C)CC[C@@H](C(=C)C)[C@]45[H]', '[H][C@:38]34[CH2:25][CH2:21][C@:50]2([H])[C@@:37]1([CH3:16])[CH2:33][CH2:27][C@@H:77](O)[C@@:41]([CH3:20])([CH2:71]O)[C@:43]1([H])[CH2:18][CH2:34][C@@:40]2([CH3:16])[C@:43]3([CH3:15])[CH2:27][CH2:36][C@@:43]5([CH3:18])[CH2:40][CH2:30][C@@H:48]([C:151](=[CH2:109])[CH3:19])[C@:48]45[H]', '36 40 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 14.72 -12.98 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 -2 20 36 1', '36 40 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 14.72 -12.98 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 -2 20 36 1', '36 40 C:43 13.74 -11.15 C:37 13.74 -9.68 C:33 12.49 -8.96 C:27 11.24 -9.68 C:77 11.24 -11.15 C:41 12.49 -11.87 C:18 15.00 -11.87 C:34 16.25 -11.15 C:40 16.25 -9.68 C:50 15.00 -8.96 C:43 17.50 -8.96 C:38 17.50 -7.52 C:25 16.25 -6.78 C:21 15.00 -7.52 C:27 18.76 -9.68 C:36 20.03 -8.96 C:43 20.03 -7.52 C:48 18.76 -6.78 C:20 11.53 -13.11 C:71 13.32 -13.06 C:18 20.03 -6.07 C:16 13.74 -8.25 C:16 16.25 -8.25 C:15 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:30 20.49 -5.24 C:48 19.06 -5.40 C:151 18.11 -4.35 C:109 18.55 -2.98 C:19 16.72 -4.65 H 17.50 -6.48 O 10.04 -11.87 O 14.72 -12.98 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 -2 20 36 1', 'C30H50O2', 442.352, 'C', 'Enc-1068', 307, '', '', '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
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(3293, 'Glochidiol', '1b,3a-Dihydroxylup-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)[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)CC[C@]23C)[C@@]4(C)[C@H](O)C[C@@H](O)[C@]5(C)C', '[H][C@@:48]45[CH2:19][CH2:34][C@:42]3([CH3:16])[C@:51]([H])([CH2:24][CH2:25][C@:38]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[CH3:15])[C@@:44]4([CH3:12])[C@H:76](O)[CH2:36][C@@H:77](O)[C@:38]5([CH3:28])[CH3:22]', '36 40 C:5 13.13 -11.15 C:10 13.13 -9.68 C:1 11.88 -8.96 C:2 10.63 -9.68 C:3 10.63 -11.15 C:4 11.88 -11.87 C:6 14.39 -11.87 C:7 15.64 -11.15 C:8 15.64 -9.68 C:9 14.39 -8.96 C:14 16.89 -8.96 C:13 16.89 -7.52 C:12 15.64 -6.78 C:11 14.39 -7.52 C:15 18.15 -9.68 C:16 19.42 -8.96 C:17 19.42 -7.52 C:18 18.15 -6.78 C:24 10.92 -13.11 C:23 12.71 -13.06 C:28 19.42 -6.07 C:25 13.13 -8.25 C:26 15.64 -8.25 C:27 16.89 -10.41 H 18.15 -7.84 H 13.13 -12.08 H 14.39 -9.90 C:22 20.46 -6.54 C:21 19.88 -5.24 C:19 18.45 -5.40 C:20 17.50 -4.35 C:29 17.94 -2.98 C:30 16.11 -4.65 H 16.89 -6.48 O 9.43 -11.87 O 11.88 -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 -2 3 36 -1', '36 40 C 13.13 -11.15 C 13.13 -9.68 C 11.88 -8.96 C 10.63 -9.68 C 10.63 -11.15 C 11.88 -11.87 C 14.39 -11.87 C 15.64 -11.15 C 15.64 -9.68 C 14.39 -8.96 C 16.89 -8.96 C 16.89 -7.52 C 15.64 -6.78 C 14.39 -7.52 C 18.15 -9.68 C 19.42 -8.96 C 19.42 -7.52 C 18.15 -6.78 C 10.92 -13.11 C 12.71 -13.06 C 19.42 -6.07 C 13.13 -8.25 C 15.64 -8.25 C 16.89 -10.41 H 18.15 -7.84 H 13.13 -12.08 H 14.39 -9.90 C 20.46 -6.54 C 19.88 -5.24 C 18.45 -5.40 C 17.50 -4.35 C 17.94 -2.98 C 16.11 -4.65 H 16.89 -6.48 O 9.43 -11.87 O 11.88 -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 -2 3 36 -1', '36 40 C:48 13.13 -11.15 C:44 13.13 -9.68 C:76 11.88 -8.96 C:36 10.63 -9.68 C:77 10.63 -11.15 C:38 11.88 -11.87 C:19 14.39 -11.87 C:34 15.64 -11.15 C:42 15.64 -9.68 C:51 14.39 -8.96 C:43 16.89 -8.96 C:38 16.89 -7.52 C:25 15.64 -6.78 C:24 14.39 -7.52 C:28 18.15 -9.68 C:36 19.42 -8.96 C:43 19.42 -7.52 C:48 18.15 -6.78 C:22 10.92 -13.11 C:28 12.71 -13.06 C:18 19.42 -6.07 C:12 13.13 -8.25 C:16 15.64 -8.25 C:15 16.89 -10.41 H 18.15 -7.84 H 13.13 -12.08 H 14.39 -9.90 C:40 20.46 -6.54 C:30 19.88 -5.24 C:48 18.45 -5.40 C:151 17.50 -4.35 C:110 17.94 -2.98 C:19 16.11 -4.65 H 16.89 -6.48 O 9.43 -11.87 O 11.88 -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 -2 3 36 -1', 'C30H50O2', 442.352, 'C', 'Enc-1077', 307, '', '', '3', 1, NULL, NULL),
(3294, 'Hennadiol (Wallichenol,30-Hydroxylupeol)', '3b,30-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])[CH2:30]O[C:30001]([CH3:30002])=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@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)COC(C)=O)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])([CH2:24][CH2:27][C@:38]2([H])[C@@:49]1([H])[C@H:44]([C:149](=[CH2:110])[CH2:66]O[C:171]([CH3:21])=O)[CH2:31][CH2:40][C@:43]1([CH3:18])[CH2:35][CH2:9999][C@:43]23[CH3:15])[C@@:37]4([CH3:16])[CH2:38][CH2:27][C@H:81](O[C:171]([CH3:21])=O)[C@@:38]5([CH3:17])[CH3:28]', '42 46 H 14.98 -12.14 H 18.73 -6.54 H 16.23 -9.96 H 19.99 -7.90 C:29 19.78 -3.04 C:3002 8.85 -11.97 C:23 14.56 -13.12 C:24 12.77 -13.17 C:28 21.26 -6.13 C:25 14.98 -8.31 C:27 18.73 -10.47 C:26 17.48 -8.31 O 10.03 -9.85 O 17.01 -3.67 C:30 17.95 -4.71 C:2 12.48 -9.74 C:21 21.72 -5.30 C:22 22.30 -6.60 C:12 17.48 -6.84 C:11 16.23 -7.58 C:6 16.23 -11.93 C:1 13.73 -9.02 C:16 21.26 -9.02 C:7 17.48 -11.21 C:15 19.99 -9.74 O 11.28 -11.93 C:3001 10.05 -11.25 C:20 19.34 -4.41 C:3 12.48 -11.21 C:19 20.29 -5.46 C:4 13.73 -11.93 C:5 14.98 -11.21 C:13 18.73 -7.58 C:9 16.23 -9.02 C:17 21.26 -7.58 C:18 19.99 -6.84 C:10 14.98 -9.74 C:14 18.73 -9.02 C:8 17.48 -9.74 C:30001 15.64 -3.96 O 14.70 -2.93 C:30002 15.21 -5.30 32 1 -2 33 2 -1 34 3 -2 36 4 -2 5 28 2 6 27 1 31 7 -2 31 8 -1 35 9 -1 37 10 -1 38 11 -2 39 12 -1 13 27 2 14 15 1 15 28 1 16 22 1 16 29 1 17 18 1 17 30 1 18 35 1 19 20 1 19 33 1 20 34 1 21 24 1 21 32 1 22 37 1 23 25 1 23 35 1 24 39 1 25 38 1 26 27 1 29 26 -1 30 28 -2 29 31 1 30 36 1 31 32 1 32 37 1 33 36 1 33 38 1 34 37 1 34 39 1 35 36 1 38 39 1 14 40 1 40 41 2 40 42 1', '42 46 H 14.98 -12.14 H 18.73 -6.54 H 16.23 -9.96 H 19.99 -7.90 C 19.78 -3.04 C 8.85 -11.97 C 14.56 -13.12 C 12.77 -13.17 C 21.26 -6.13 C 14.98 -8.31 C 18.73 -10.47 C 17.48 -8.31 O 10.03 -9.85 O 17.01 -3.67 C 17.95 -4.71 C 12.48 -9.74 C 21.72 -5.30 C 22.30 -6.60 C 17.48 -6.84 C 16.23 -7.58 C 16.23 -11.93 C 13.73 -9.02 C 21.26 -9.02 C 17.48 -11.21 C 19.99 -9.74 O 11.28 -11.93 C 10.05 -11.25 C 19.34 -4.41 C 12.48 -11.21 C 20.29 -5.46 C 13.73 -11.93 C 14.98 -11.21 C 18.73 -7.58 C 16.23 -9.02 C 21.26 -7.58 C 19.99 -6.84 C 14.98 -9.74 C 18.73 -9.02 C 17.48 -9.74 C 15.64 -3.96 O 14.70 -2.93 C 15.21 -5.30 32 1 -2 33 2 -1 34 3 -2 36 4 -2 5 28 2 6 27 1 31 7 -2 31 8 -1 35 9 -1 37 10 -1 38 11 -2 39 12 -1 13 27 2 14 15 1 15 28 1 16 22 1 16 29 1 17 18 1 17 30 1 18 35 1 19 20 1 19 33 1 20 34 1 21 24 1 21 32 1 22 37 1 23 25 1 23 35 1 24 39 1 25 38 1 26 27 1 29 26 -1 30 28 -2 29 31 1 30 36 1 31 32 1 32 37 1 33 36 1 33 38 1 34 37 1 34 39 1 35 36 1 38 39 1 14 40 1 40 41 2 40 42 1', '42 46 H 14.98 -12.14 H 18.73 -6.54 H 16.23 -9.96 H 19.99 -7.90 C:110 19.78 -3.04 C:21 8.85 -11.97 C:28 14.56 -13.12 C:17 12.77 -13.17 C:18 21.26 -6.13 C:16 14.98 -8.31 C:15 18.73 -10.47 C:16 17.48 -8.31 O 10.03 -9.85 O 17.01 -3.67 C:66 17.95 -4.71 C:27 12.48 -9.74 C:31 21.72 -5.30 C:40 22.30 -6.60 C:27 17.48 -6.84 C:24 16.23 -7.58 C:18 16.23 -11.93 C:38 13.73 -9.02 C:35 21.26 -9.02 C:34 17.48 -11.21 C 19.99 -9.74 O 11.28 -11.93 C:171 10.05 -11.25 C:149 19.34 -4.41 C:81 12.48 -11.21 C:44 20.29 -5.46 C:38 13.73 -11.93 C:55 14.98 -11.21 C:38 18.73 -7.58 C:50 16.23 -9.02 C:43 21.26 -7.58 C:49 19.99 -6.84 C:37 14.98 -9.74 C:43 18.73 -9.02 C:41 17.48 -9.74 C:171 15.64 -3.96 O 14.70 -2.93 C:21 15.21 -5.30 32 1 -2 33 2 -1 34 3 -2 36 4 -2 5 28 2 6 27 1 31 7 -2 31 8 -1 35 9 -1 37 10 -1 38 11 -2 39 12 -1 13 27 2 14 15 1 15 28 1 16 22 1 16 29 1 17 18 1 17 30 1 18 35 1 19 20 1 19 33 1 20 34 1 21 24 1 21 32 1 22 37 1 23 25 1 23 35 1 24 39 1 25 38 1 26 27 1 29 26 -1 30 28 -2 29 31 1 30 36 1 31 32 1 32 37 1 33 36 1 33 38 1 34 37 1 34 39 1 35 36 1 38 39 1 14 40 1 40 41 2 40 42 1', 'C34H54O4', 526.393, 'C', 'Enc-1079', 204, '', '', '3', 1, NULL, NULL),
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(3300, '3-Oxomonogynol-A', '20-Hydroxy-3-oxolupane', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]1([CH3:26])[C@:9]([H])([CH2:11][CH2:12][C@@:13]3([H])[C@@:14]1([CH3:27])[CH2:15][CH2:16][C@@:17]2([CH3:28])[CH2:22][CH2:21][C@@H:19]([C:20]([CH3:30])([CH3:29])O)[C@@:18]23[H])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C:3](=O)[C@:4]5([CH3:23])[CH3:24]', '[H][C@@]45CC[C@]1(C)[C@]([H])(CC[C@@]3([H])[C@@]1(C)CC[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@]23[H])[C@@]4(C)CCC(=O)[C@]5(C)C', '[H][C@@:55]45[CH2:20][CH2:34][C@:41]1([CH3:16])[C@:50]([H])([CH2:22][CH2:29][C@@:38]3([H])[C@@:44]1([CH3:15])[CH2:28][CH2:36][C@@:45]2([CH3:19])[CH2:40][CH2:29][C@@H:50]([C:73]([CH3:32])([CH3:25])O)[C@@:48]23[H])[C@@:37]4([CH3:16])[CH2:40][CH2:34][C:218](=O)[C@:47]5([CH3:27])[CH3:21]', '36 40 C:5 13.13 -11.15 C:10 13.13 -9.68 C:1 11.88 -8.96 C:2 10.63 -9.68 C:3 10.63 -11.15 C:4 11.88 -11.87 C:6 14.39 -11.87 C:7 15.64 -11.15 C:8 15.64 -9.68 C:9 14.39 -8.96 C:14 16.89 -8.96 C:13 16.89 -7.52 C:12 15.64 -6.78 C:11 14.39 -7.52 C:15 18.15 -9.68 C:16 19.42 -8.96 C:17 19.42 -7.52 C:18 18.15 -6.78 C:24 10.92 -13.11 C:23 12.71 -13.06 C:28 19.42 -6.07 C:25 13.13 -8.25 C:26 15.64 -8.25 C:27 16.89 -10.41 H 18.15 -7.84 H 13.13 -12.08 H 14.39 -9.90 C:22 20.46 -6.54 C:21 19.88 -5.24 C:19 18.45 -5.40 C:20 17.50 -4.35 C:29 17.94 -2.98 C:30 16.11 -4.65 H 16.89 -6.48 O 9.43 -11.87 O 16.56 -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 31 36 1', '36 40 C 13.13 -11.15 C 13.13 -9.68 C 11.88 -8.96 C 10.63 -9.68 C 10.63 -11.15 C 11.88 -11.87 C 14.39 -11.87 C 15.64 -11.15 C 15.64 -9.68 C 14.39 -8.96 C 16.89 -8.96 C 16.89 -7.52 C 15.64 -6.78 C 14.39 -7.52 C 18.15 -9.68 C 19.42 -8.96 C 19.42 -7.52 C 18.15 -6.78 C 10.92 -13.11 C 12.71 -13.06 C 19.42 -6.07 C 13.13 -8.25 C 15.64 -8.25 C 16.89 -10.41 H 18.15 -7.84 H 13.13 -12.08 H 14.39 -9.90 C 20.46 -6.54 C 19.88 -5.24 C 18.45 -5.40 C 17.50 -4.35 C 17.94 -2.98 C 16.11 -4.65 H 16.89 -6.48 O 9.43 -11.87 O 16.56 -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 31 36 1', '36 40 C:55 13.13 -11.15 C:37 13.13 -9.68 C:40 11.88 -8.96 C:34 10.63 -9.68 C:218 10.63 -11.15 C:47 11.88 -11.87 C:20 14.39 -11.87 C:34 15.64 -11.15 C:41 15.64 -9.68 C:50 14.39 -8.96 C:44 16.89 -8.96 C:38 16.89 -7.52 C:29 15.64 -6.78 C:22 14.39 -7.52 C:28 18.15 -9.68 C:36 19.42 -8.96 C:45 19.42 -7.52 C:48 18.15 -6.78 C:21 10.92 -13.11 C:27 12.71 -13.06 C:19 19.42 -6.07 C:16 13.13 -8.25 C:16 15.64 -8.25 C:15 16.89 -10.41 H 18.15 -7.84 H 13.13 -12.08 H 14.39 -9.90 C:40 20.46 -6.54 C:29 19.88 -5.24 C:50 18.45 -5.40 C:73 17.50 -4.35 C:25 17.94 -2.98 C:32 16.11 -4.65 H 16.89 -6.48 O 9.43 -11.87 O 16.56 -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 31 36 1', 'C30H50O2', 442.352, 'C', 'Enc-1087', 1975, '', '', '3', 1, NULL, NULL),
(3301, 'Wallichianol', '(20S)-3b-acetoxy-29-hydroxylupane', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@:20]([CH3:30])([CH2:29]O)[C@@H:19]4[CH2:21][CH2:22][C@:17]5([CH3:28])[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@H:3](O[C:3001]([CH3:3002])=O)[C@:4]([CH3:23])([CH3:24])[C@:5]1([H])[CH2:6][CH2:7][C@:8]23[CH3:26])[C@@:18]45[H]', '[H][C@](C)(CO)[C@@H]4CC[C@]5(C)CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CC[C@H](OC(C)=O)[C@](C)(C)[C@]1([H])CC[C@]23C)[C@@]45[H]', '[H][C@:38]([CH3:10])([CH2:69]O)[C@@H:39]4[CH2:22][CH2:41][C@:43]5([CH3:18])[CH2:36][CH2:27][C@:43]3([CH3:14])[C@:38]([H])([CH2:27][CH2:21][C@:50]2([H])[C@@:37]1([CH3:16])[CH2:39][CH2:24][C@H:81](O[C:171]([CH3:21])=O)[C@:38]([CH3:28])([CH3:17])[C@:55]1([H])[CH2:18][CH2:34][C@:41]23[CH3:16])[C@@:47]45[H]', '40 44 H 15.53 -12.64 H 16.79 -10.46 H 19.29 -7.04 H 20.55 -8.40 C:30 18.51 -5.21 C:24 13.32 -13.67 C:23 15.11 -13.62 C:28 21.82 -6.63 C:25 15.53 -8.81 C:26 18.04 -8.81 C:27 19.29 -10.97 O 19.42 -2.48 C:29 20.34 -3.54 C:2 13.03 -10.24 C:21 22.28 -5.80 C:22 22.86 -7.10 C:16 21.82 -9.52 C:1 14.28 -9.52 C:11 16.79 -8.08 C:12 18.04 -7.34 C:6 16.79 -12.43 C:15 20.55 -10.24 C:7 18.04 -11.71 C:20 19.90 -4.91 C:3 13.03 -11.71 C:19 20.85 -5.96 C:4 14.28 -12.43 C:17 21.82 -8.08 C:5 15.53 -11.71 C:9 16.79 -9.52 C:13 19.29 -8.08 C:10 15.53 -10.24 C:8 18.04 -10.24 C:14 19.29 -9.52 C:18 20.55 -7.34 H 18.96 -3.87 C:3001 10.60 -11.75 O 10.58 -10.35 C:3002 9.40 -12.47 O 11.83 -12.43 29 1 -2 30 2 -2 31 3 -1 35 4 -2 5 24 1 27 6 -1 27 7 -2 28 8 -1 32 9 -1 33 10 -1 34 11 -2 12 13 1 13 24 1 14 18 1 14 25 1 15 16 1 15 26 1 16 28 1 17 22 1 17 28 1 18 32 1 19 20 1 19 30 1 20 31 1 21 23 1 21 29 1 22 34 1 23 33 1 26 24 -2 25 27 1 26 35 1 27 29 1 28 35 1 29 32 1 30 32 1 30 33 1 31 34 1 31 35 1 33 34 1 24 36 -2 37 38 2 37 39 1 37 40 1 25 40 -1', '40 44 H 15.53 -12.64 H 16.79 -10.46 H 19.29 -7.04 H 20.55 -8.40 C 18.51 -5.21 C 13.32 -13.67 C 15.11 -13.62 C 21.82 -6.63 C 15.53 -8.81 C 18.04 -8.81 C 19.29 -10.97 O 19.42 -2.48 C 20.34 -3.54 C 13.03 -10.24 C 22.28 -5.80 C 22.86 -7.10 C 21.82 -9.52 C 14.28 -9.52 C 16.79 -8.08 C 18.04 -7.34 C 16.79 -12.43 C 20.55 -10.24 C 18.04 -11.71 C 19.90 -4.91 C 13.03 -11.71 C 20.85 -5.96 C 14.28 -12.43 C 21.82 -8.08 C 15.53 -11.71 C 16.79 -9.52 C 19.29 -8.08 C 15.53 -10.24 C 18.04 -10.24 C 19.29 -9.52 C 20.55 -7.34 H 18.96 -3.87 C 10.60 -11.75 O 10.58 -10.35 C 9.40 -12.47 O 11.83 -12.43 29 1 -2 30 2 -2 31 3 -1 35 4 -2 5 24 1 27 6 -1 27 7 -2 28 8 -1 32 9 -1 33 10 -1 34 11 -2 12 13 1 13 24 1 14 18 1 14 25 1 15 16 1 15 26 1 16 28 1 17 22 1 17 28 1 18 32 1 19 20 1 19 30 1 20 31 1 21 23 1 21 29 1 22 34 1 23 33 1 26 24 -2 25 27 1 26 35 1 27 29 1 28 35 1 29 32 1 30 32 1 30 33 1 31 34 1 31 35 1 33 34 1 24 36 -2 37 38 2 37 39 1 37 40 1 25 40 -1', '40 44 H 15.53 -12.64 H 16.79 -10.46 H 19.29 -7.04 H 20.55 -8.40 C:10 18.51 -5.21 C:17 13.32 -13.67 C:28 15.11 -13.62 C:18 21.82 -6.63 C:16 15.53 -8.81 C:16 18.04 -8.81 C:14 19.29 -10.97 O 19.42 -2.48 C:69 20.34 -3.54 C:24 13.03 -10.24 C:22 22.28 -5.80 C:41 22.86 -7.10 C:36 21.82 -9.52 C:39 14.28 -9.52 C:21 16.79 -8.08 C:27 18.04 -7.34 C:18 16.79 -12.43 C:27 20.55 -10.24 C:34 18.04 -11.71 C:38 19.90 -4.91 C:81 13.03 -11.71 C:39 20.85 -5.96 C:38 14.28 -12.43 C:43 21.82 -8.08 C:55 15.53 -11.71 C:50 16.79 -9.52 C:38 19.29 -8.08 C:37 15.53 -10.24 C:41 18.04 -10.24 C:43 19.29 -9.52 C:47 20.55 -7.34 H 18.96 -3.87 C:171 10.60 -11.75 O 10.58 -10.35 C:21 9.40 -12.47 O 11.83 -12.43 29 1 -2 30 2 -2 31 3 -1 35 4 -2 5 24 1 27 6 -1 27 7 -2 28 8 -1 32 9 -1 33 10 -1 34 11 -2 12 13 1 13 24 1 14 18 1 14 25 1 15 16 1 15 26 1 16 28 1 17 22 1 17 28 1 18 32 1 19 20 1 19 30 1 20 31 1 21 23 1 21 29 1 22 34 1 23 33 1 26 24 -2 25 27 1 26 35 1 27 29 1 28 35 1 29 32 1 30 32 1 30 33 1 31 34 1 31 35 1 33 34 1 24 36 -2 37 38 2 37 39 1 37 40 1 25 40 -1', 'C32H54O3', 486.38, 'C', 'Enc-1091', 421, '', '', '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
(3302, 'Cyathadonic acid', '3-Oxolup-1:20(29)-dien-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])[CH:1]=[CH:2][C:3](=O)[C@@:4]5([CH3:24])[CH3:23]', '[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=CC(=O)[C@@]5(C)C', '[H][C@@:54]45[CH2:21][CH2:31][C@:54]3([C:176](=O)O[CH3:51])[C@:47]([H])([CH2:21][CH2:24][C@:38]2([H])[C@@:48]1([H])[C@H:48]([C:151](=[CH2:110])[CH3:19])[CH2:30][CH2:40][C@:43]1([CH3:18])[CH2:35][CH2:31][C@:43]23[CH3:16])[C@@:41]4([CH3:19])[CH:158]=[CH:126][C:9999](=O)[C@@:45]5([CH3:22])[CH3:28]', '38 42 H 13.73 -15.21 H 17.49 -9.58 H 14.99 -13.01 H 18.76 -10.95 C:29 18.55 -6.07 C:26001 18.48 -15.68 C:30 16.71 -7.75 C:24 11.51 -16.23 C:23 13.31 -16.18 C:28 20.04 -9.17 C:25 13.73 -11.36 C:27 16.27 -11.38 O 10.02 -15.01 O 18.73 -13.40 C:2 11.22 -12.79 C:1 12.48 -12.07 C:21 20.50 -8.34 C:22 21.08 -9.64 C:12 16.24 -9.89 C:11 14.99 -10.63 C:6 14.99 -15.00 C:16 20.04 -12.07 C:15 18.76 -12.79 C:7 16.24 -14.28 O 17.34 -15.05 C:20 18.11 -7.45 C:3 11.22 -14.28 C:26 17.34 -13.66 C:19 19.06 -8.50 C:4 12.48 -15.00 C:5 13.73 -14.28 C:13 17.49 -10.63 C:9 14.99 -12.07 C:17 20.04 -10.63 C:18 18.76 -9.89 C:10 13.73 -12.79 C:14 17.49 -12.07 C:8 16.24 -12.79 31 1 -2 32 2 -1 33 3 -2 35 4 -2 5 26 2 6 25 1 7 26 1 30 8 -1 30 9 -2 34 10 -1 36 11 -1 37 12 -2 13 27 2 14 28 2 15 16 2 15 27 1 16 36 1 17 18 1 17 29 1 18 34 1 19 20 1 19 32 1 20 33 1 21 24 1 21 31 1 22 23 1 22 34 1 23 37 1 24 38 1 25 28 1 29 26 -2 27 30 1 38 28 -1 29 35 1 30 31 1 31 36 1 32 35 1 32 37 1 33 36 1 33 38 1 34 35 1 37 38 1', '38 42 H 13.73 -15.21 H 17.49 -9.58 H 14.99 -13.01 H 18.76 -10.95 C 18.55 -6.07 C 18.48 -15.68 C 16.71 -7.75 C 11.51 -16.23 C 13.31 -16.18 C 20.04 -9.17 C 13.73 -11.36 C 16.27 -11.38 O 10.02 -15.01 O 18.73 -13.40 C 11.22 -12.79 C 12.48 -12.07 C 20.50 -8.34 C 21.08 -9.64 C 16.24 -9.89 C 14.99 -10.63 C 14.99 -15.00 C 20.04 -12.07 C 18.76 -12.79 C 16.24 -14.28 O 17.34 -15.05 C 18.11 -7.45 C 11.22 -14.28 C 17.34 -13.66 C 19.06 -8.50 C 12.48 -15.00 C 13.73 -14.28 C 17.49 -10.63 C 14.99 -12.07 C 20.04 -10.63 C 18.76 -9.89 C 13.73 -12.79 C 17.49 -12.07 C 16.24 -12.79 31 1 -2 32 2 -1 33 3 -2 35 4 -2 5 26 2 6 25 1 7 26 1 30 8 -1 30 9 -2 34 10 -1 36 11 -1 37 12 -2 13 27 2 14 28 2 15 16 2 15 27 1 16 36 1 17 18 1 17 29 1 18 34 1 19 20 1 19 32 1 20 33 1 21 24 1 21 31 1 22 23 1 22 34 1 23 37 1 24 38 1 25 28 1 29 26 -2 27 30 1 38 28 -1 29 35 1 30 31 1 31 36 1 32 35 1 32 37 1 33 36 1 33 38 1 34 35 1 37 38 1', '38 42 H 13.73 -15.21 H 17.49 -9.58 H 14.99 -13.01 H 18.76 -10.95 C:110 18.55 -6.07 C:51 18.48 -15.68 C:19 16.71 -7.75 C:22 11.51 -16.23 C:28 13.31 -16.18 C:18 20.04 -9.17 C:19 13.73 -11.36 C:16 16.27 -11.38 O 10.02 -15.01 O 18.73 -13.40 C:126 11.22 -12.79 C:158 12.48 -12.07 C:30 20.50 -8.34 C:40 21.08 -9.64 C:24 16.24 -9.89 C:21 14.99 -10.63 C:21 14.99 -15.00 C:35 20.04 -12.07 C:31 18.76 -12.79 C:31 16.24 -14.28 O 17.34 -15.05 C:151 18.11 -7.45 C 11.22 -14.28 C:176 17.34 -13.66 C:48 19.06 -8.50 C:45 12.48 -15.00 C:54 13.73 -14.28 C:38 17.49 -10.63 C:47 14.99 -12.07 C:43 20.04 -10.63 C:48 18.76 -9.89 C:41 13.73 -12.79 C:43 17.49 -12.07 C:54 16.24 -12.79 31 1 -2 32 2 -1 33 3 -2 35 4 -2 5 26 2 6 25 1 7 26 1 30 8 -1 30 9 -2 34 10 -1 36 11 -1 37 12 -2 13 27 2 14 28 2 15 16 2 15 27 1 16 36 1 17 18 1 17 29 1 18 34 1 19 20 1 19 32 1 20 33 1 21 24 1 21 31 1 22 23 1 22 34 1 23 37 1 24 38 1 25 28 1 29 26 -2 27 30 1 38 28 -1 29 35 1 30 31 1 31 36 1 32 35 1 32 37 1 33 36 1 33 38 1 34 35 1 37 38 1', 'C31H46O3', 466.362, 'C', 'Enc-1093', 155, '', '', '3', 1, NULL, NULL),
(3303, '', '11a-Hydroxy-3-oxo-24-Norlup-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:3](=O)[C@H:4]5[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)CCC(=O)[C@H]5C', '[H][C@@:54]45[CH2:22][CH2:34][C@:42]3([CH3:18])[C@:54]([H])([C@H:70](O)[CH2:38][C@:38]2([H])[C@@:49]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@@:39]4([CH3:14])[CH2:43][CH2:38][C:213](=O)[C@H:45]5[CH3:12]', '37 41 H 13.09 -12.02 H 16.86 -6.40 H 18.13 -7.76 H 14.35 -9.83 C:29 17.92 -2.88 C:30 16.08 -4.56 C:23 11.80 -13.22 C:25 13.09 -8.17 C:27 16.86 -10.34 C:26 15.61 -8.17 O 9.35 -11.81 O 20.62 -9.55 O 21.83 -7.45 O 13.13 -6.75 C:2 10.56 -9.61 C:21 19.85 -5.15 C:1 11.81 -8.88 C:6 14.35 -11.81 C:22 20.44 -6.46 C:7 15.61 -11.08 C:15 18.13 -9.61 C:16 19.40 -8.88 C:12 15.61 -6.70 C:20 17.48 -4.26 C:3 10.56 -11.08 C:28 20.61 -8.14 C:4 11.81 -11.81 C:11 14.35 -7.44 C:19 18.43 -5.31 C:5 13.09 -11.08 C:13 16.86 -7.44 C:18 18.13 -6.70 C:9 14.35 -8.88 C:10 13.09 -9.61 C:14 16.86 -8.88 C:8 15.61 -9.61 C:17 19.40 -7.44 30 1 -2 31 2 -1 32 3 -2 33 4 -2 5 24 2 6 24 1 27 7 -2 34 8 -1 35 9 -2 36 10 -1 11 25 2 12 26 2 13 26 1 28 14 -2 15 17 1 15 25 1 16 19 1 16 29 1 17 34 1 18 20 1 18 30 1 19 37 1 20 36 1 21 22 1 21 35 1 22 37 1 23 28 1 23 31 1 29 24 -2 25 27 1 37 26 -1 27 30 1 28 33 1 29 32 1 30 34 1 31 32 1 31 35 1 32 37 1 33 34 1 33 36 1 35 36 1', '37 41 H 13.09 -12.02 H 16.86 -6.40 H 18.13 -7.76 H 14.35 -9.83 C 17.92 -2.88 C 16.08 -4.56 C 11.80 -13.22 C 13.09 -8.17 C 16.86 -10.34 C 15.61 -8.17 O 9.35 -11.81 O 20.62 -9.55 O 21.83 -7.45 O 13.13 -6.75 C 10.56 -9.61 C 19.85 -5.15 C 11.81 -8.88 C 14.35 -11.81 C 20.44 -6.46 C 15.61 -11.08 C 18.13 -9.61 C 19.40 -8.88 C 15.61 -6.70 C 17.48 -4.26 C 10.56 -11.08 C 20.61 -8.14 C 11.81 -11.81 C 14.35 -7.44 C 18.43 -5.31 C 13.09 -11.08 C 16.86 -7.44 C 18.13 -6.70 C 14.35 -8.88 C 13.09 -9.61 C 16.86 -8.88 C 15.61 -9.61 C 19.40 -7.44 30 1 -2 31 2 -1 32 3 -2 33 4 -2 5 24 2 6 24 1 27 7 -2 34 8 -1 35 9 -2 36 10 -1 11 25 2 12 26 2 13 26 1 28 14 -2 15 17 1 15 25 1 16 19 1 16 29 1 17 34 1 18 20 1 18 30 1 19 37 1 20 36 1 21 22 1 21 35 1 22 37 1 23 28 1 23 31 1 29 24 -2 25 27 1 37 26 -1 27 30 1 28 33 1 29 32 1 30 34 1 31 32 1 31 35 1 32 37 1 33 34 1 33 36 1 35 36 1', '37 41 H 13.09 -12.02 H 16.86 -6.40 H 18.13 -7.76 H 14.35 -9.83 C:110 17.92 -2.88 C:20 16.08 -4.56 C:12 11.80 -13.22 C:14 13.09 -8.17 C:15 16.86 -10.34 C:18 15.61 -8.17 O 9.35 -11.81 O 20.62 -9.55 O 21.83 -7.45 O 13.13 -6.75 C:38 10.56 -9.61 C:31 19.85 -5.15 C:43 11.81 -8.88 C:22 14.35 -11.81 C:37 20.44 -6.46 C:34 15.61 -11.08 C:30 18.13 -9.61 C:33 19.40 -8.88 C:38 15.61 -6.70 C:151 17.48 -4.26 C:213 10.56 -11.08 C:179 20.61 -8.14 C:45 11.81 -11.81 C:70 14.35 -7.44 C:48 18.43 -5.31 C:54 13.09 -11.08 C:38 16.86 -7.44 C:49 18.13 -6.70 C:54 14.35 -8.88 C:39 13.09 -9.61 C:43 16.86 -8.88 C:42 15.61 -9.61 C:57 19.40 -7.44 30 1 -2 31 2 -1 32 3 -2 33 4 -2 5 24 2 6 24 1 27 7 -2 34 8 -1 35 9 -2 36 10 -1 11 25 2 12 26 2 13 26 1 28 14 -2 15 17 1 15 25 1 16 19 1 16 29 1 17 34 1 18 20 1 18 30 1 19 37 1 20 36 1 21 22 1 21 35 1 22 37 1 23 28 1 23 31 1 29 24 -2 25 27 1 37 26 -1 27 30 1 28 33 1 29 32 1 30 34 1 31 32 1 31 35 1 32 37 1 33 34 1 33 36 1 35 36 1', 'C29H44O4', 456.34, 'P', 'Enc-1101', 1333, '', '', '3', 1, NULL, NULL),
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(3312, 'Lupenetriol (heliantriol-B2)', '3b,16b,28-Trihydroxylup-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)[C@@H:16](O[C:16001]([CH3:16002])=O)[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(COC(C)=O)[C@@H](OC(C)=O)C[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@:49]([H])([CH2:20][CH2:25][C@:37]2([H])[C@@:48]1([H])[C@H:47]([C:149](=[CH2:110])[CH3:19])[CH2:30][CH2:33][C@:50]1([CH2:61]O[C:170]([CH3:21])=O)[C@@H:78](O[C:170]([CH3:21])=O)[CH2:34][C@:44]23[CH3:16])[C@@:37]4([CH3:16])[CH2:38][CH2:23][C@H:80](O[C:170]([CH3:21])=O)[C@:37]5([CH3:28])[CH3:16]', '46 50 C:5 13.64 -11.15 C:10 13.64 -9.68 C:1 12.39 -8.96 C:2 11.13 -9.68 C:3 11.13 -11.15 C:4 12.39 -11.88 C:6 14.90 -11.88 C:7 16.15 -11.15 C:8 16.15 -9.68 C:9 14.90 -8.96 C:14 17.40 -8.96 C:13 17.40 -7.52 C:12 16.15 -6.78 C:11 14.90 -7.52 C:15 18.66 -9.68 C:16 19.93 -8.96 C:17 19.93 -7.52 C:18 18.66 -6.78 C:24 11.42 -13.12 C:23 13.22 -13.07 C:25 13.64 -8.25 C:26 16.15 -8.25 C:27 17.40 -10.41 H 18.66 -7.84 H 13.64 -12.09 H 14.90 -9.90 C:22 20.97 -6.54 C:21 20.39 -5.25 C:19 18.96 -5.41 C:20 18.01 -4.36 C:29 18.45 -2.99 C:30 16.62 -4.66 H 17.40 -6.48 C:28 21.14 -8.23 O 22.36 -7.54 C:28001 23.57 -8.25 C:28002 24.79 -7.56 O 23.55 -9.65 O 21.15 -9.65 O 9.94 -11.86 C:16001 21.16 -11.05 O 22.38 -11.74 C:16002 19.95 -11.76 C:3001 8.72 -11.17 C:3002 7.51 -11.88 O 8.77 -9.77 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 35 36 1 36 37 1 36 38 2 16 39 -1 5 40 -1 39 41 1 41 42 2 41 43 1 40 44 1 44 45 1 44 46 2', '46 50 C 13.64 -11.15 C 13.64 -9.68 C 12.39 -8.96 C 11.13 -9.68 C 11.13 -11.15 C 12.39 -11.88 C 14.90 -11.88 C 16.15 -11.15 C 16.15 -9.68 C 14.90 -8.96 C 17.40 -8.96 C 17.40 -7.52 C 16.15 -6.78 C 14.90 -7.52 C 18.66 -9.68 C 19.93 -8.96 C 19.93 -7.52 C 18.66 -6.78 C 11.42 -13.12 C 13.22 -13.07 C 13.64 -8.25 C 16.15 -8.25 C 17.40 -10.41 H 18.66 -7.84 H 13.64 -12.09 H 14.90 -9.90 C 20.97 -6.54 C 20.39 -5.25 C 18.96 -5.41 C 18.01 -4.36 C 18.45 -2.99 C 16.62 -4.66 H 17.40 -6.48 C 21.14 -8.23 O 22.36 -7.54 C 23.57 -8.25 C 24.79 -7.56 O 23.55 -9.65 O 21.15 -9.65 O 9.94 -11.86 C 21.16 -11.05 O 22.38 -11.74 C 19.95 -11.76 C 8.72 -11.17 C 7.51 -11.88 O 8.77 -9.77 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 35 36 1 36 37 1 36 38 2 16 39 -1 5 40 -1 39 41 1 41 42 2 41 43 1 40 44 1 44 45 1 44 46 2', '46 50 C:55 13.64 -11.15 C:37 13.64 -9.68 C:38 12.39 -8.96 C:23 11.13 -9.68 C:80 11.13 -11.15 C:37 12.39 -11.88 C:18 14.90 -11.88 C:34 16.15 -11.15 C:41 16.15 -9.68 C:49 14.90 -8.96 C:44 17.40 -8.96 C:37 17.40 -7.52 C:25 16.15 -6.78 C:20 14.90 -7.52 C:34 18.66 -9.68 C:78 19.93 -8.96 C:50 19.93 -7.52 C:48 18.66 -6.78 C:16 11.42 -13.12 C:28 13.22 -13.07 C:16 13.64 -8.25 C:16 16.15 -8.25 C:16 17.40 -10.41 H 18.66 -7.84 H 13.64 -12.09 H 14.90 -9.90 C:33 20.97 -6.54 C:30 20.39 -5.25 C:47 18.96 -5.41 C:149 18.01 -4.36 C:110 18.45 -2.99 C:19 16.62 -4.66 H 17.40 -6.48 C:61 21.14 -8.23 O 22.36 -7.54 C:170 23.57 -8.25 C:21 24.79 -7.56 O 23.55 -9.65 O 21.15 -9.65 O 9.94 -11.86 C:170 21.16 -11.05 O 22.38 -11.74 C:21 19.95 -11.76 C:170 8.72 -11.17 C:21 7.51 -11.88 O 8.77 -9.77 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 35 36 1 36 37 1 36 38 2 16 39 -1 5 40 -1 39 41 1 41 42 2 41 43 1 40 44 1 44 45 1 44 46 2', 'C36H56O6', 584.413, 'C', 'Enc-1123', 2435, '', '', '3', 1, NULL, NULL),
(3313, 'Nepetidin', '1b,3b,11a-Trihydroxylup-20(29)-ene', '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([CH3:28])[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]4([CH3:25])[C@H:1](O)[CH2:2][C@H:3](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)CC[C@]23C)[C@@]4(C)[C@H](O)C[C@H](O)[C@]5(C)C', '[H][C@@:58]45[CH2:19][CH2:36][C@:43]3([CH3:18])[C@:54]([H])([C@H:77](O)[CH2:35][C@:36]2([H])[C@@:49]1([H])[C@H:48]([C:151](=[CH2:110])[CH3:19])[CH2:28][CH2:40][C@:43]1([CH3:18])[CH2:38][CH2:30][C@:43]23[CH3:14])[C@@:46]4([CH3:16])[C@H:67](O)[CH2:36][C@H:75](O)[C@:40]5([CH3:29])[CH3:14]', '37 41 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 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 3 36 -1 14 37 -2', '37 41 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 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 3 36 -1 14 37 -2', '37 41 C:58 13.74 -11.15 C:46 13.74 -9.68 C:67 12.49 -8.96 C:36 11.24 -9.68 C:75 11.24 -11.15 C:40 12.49 -11.87 C:19 15.00 -11.87 C:36 16.25 -11.15 C:43 16.25 -9.68 C:54 15.00 -8.96 C:43 17.50 -8.96 C:36 17.50 -7.52 C:35 16.25 -6.78 C:77 15.00 -7.52 C:30 18.76 -9.68 C:38 20.03 -8.96 C:43 20.03 -7.52 C:49 18.76 -6.78 C:14 11.53 -13.11 C:29 13.32 -13.06 C:18 20.03 -6.07 C:16 13.74 -8.25 C:18 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:28 20.49 -5.24 C:48 19.06 -5.40 C:151 18.11 -4.35 C:110 18.55 -2.98 C:19 16.72 -4.65 H 17.50 -6.48 O 10.04 -11.87 O 12.49 -7.56 O 13.78 -6.83 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 3 36 -1 14 37 -2', 'C30H50O3', 458.351, 'P', 'Enc-1124', 37, 'Igual a M-313', '', '3', 1, NULL, NULL),
(3314, '', '3b,7b,15a-Trihydroxylup-20(29)-ene', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@@:5]45[CH2:6][C@H:7](O)[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][C@H:15](O)[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@@]45C[C@H](O)[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1([H])[C@H](C(=C)C)CC[C@]1(C)C[C@H](O)[C@]23C)[C@@]4(C)CC[C@H](O)[C@]5(C)C', '[H][C@@:52]45[CH2:28][C@H:73](O)[C@:48]3([CH3:11])[C@:50]([H])([CH2:21][CH2:25][C@:38]2([H])[C@@:48]1([H])[C@H:48]([C:150](=[CH2:110])[CH3:20])[CH2:30][CH2:40][C@:43]1([CH3:19])[CH2:46][C@H:68](O)[C@:49]23[CH3:9])[C@@:37]4([CH3:16])[CH2:39][CH2:28][C@H:79](O)[C@:39]5([CH3:28])[CH3:15]', '37 41 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 10.05 -11.87 O 17.45 -11.87 O 18.75 -11.08 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 8 36 -1 15 37 -2', '37 41 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 10.05 -11.87 O 17.45 -11.87 O 18.75 -11.08 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 8 36 -1 15 37 -2', '37 41 C:52 13.74 -11.15 C:37 13.74 -9.68 C:39 12.49 -8.96 C:28 11.24 -9.68 C:79 11.24 -11.15 C:39 12.49 -11.87 C:28 15.00 -11.87 C:73 16.25 -11.15 C:48 16.25 -9.68 C:50 15.00 -8.96 C:49 17.50 -8.96 C:38 17.50 -7.52 C:25 16.25 -6.78 C:21 15.00 -7.52 C:68 18.76 -9.68 C:46 20.03 -8.96 C:43 20.03 -7.52 C:48 18.76 -6.78 C:15 11.53 -13.11 C:28 13.32 -13.06 C:19 20.03 -6.07 C:16 13.74 -8.25 C:11 16.25 -8.25 C:9 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:30 20.49 -5.24 C:48 19.06 -5.40 C:150 18.11 -4.35 C:110 18.55 -2.98 C:20 16.72 -4.65 H 17.50 -6.48 O 10.05 -11.87 O 17.45 -11.87 O 18.75 -11.08 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 8 36 -1 15 37 -2', 'C30H50O3', 458.351, 'C', 'Enc-1126', 666, '', '', '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
(3315, 'Wallichianic acid acetate', '(20S)-3b-acetoxylupan-29-oic acid', 'Terpenoids', 'Triterpenoids', 'Lupanes', '[H][C@:20]([CH3:30])([C:29](=O)O)[C@@H:19]4[CH2:21][CH2:22][C@:17]5([CH3:28])[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@H:3](O[C:3001]([CH3:3002])=O)[C@:4]([CH3:23])([CH3:24])[C@:5]1([H])[CH2:6][CH2:7][C@:8]23[CH3:26])[C@@:18]45[H]', '[H][C@](C)(C(=O)O)[C@@H]4CC[C@]5(C)CC[C@]3(C)[C@]([H])(CC[C@]2([H])[C@@]1(C)CC[C@H](OC(C)=O)[C@](C)(C)[C@]1([H])CC[C@]23C)[C@@]45[H]', '[H][C@:41]([CH3:10])([C:9999](=O)O)[C@@H:40]4[CH2:24][CH2:41][C@:43]5([CH3:18])[CH2:36][CH2:27][C@:43]3([CH3:14])[C@:38]([H])([CH2:26][CH2:21][C@:50]2([H])[C@@:37]1([CH3:16])[CH2:39][CH2:24][C@H:81](O[C:171]([CH3:21])=O)[C@:38]([CH3:28])([CH3:17])[C@:55]1([H])[CH2:18][CH2:34][C@:41]23[CH3:16])[C@@:47]45[H]', '41 45 H 18.96 -3.87 H 15.53 -12.64 H 16.79 -10.46 H 19.29 -7.04 H 20.55 -8.40 C:30 18.51 -5.21 C:24 13.32 -13.67 C:23 15.11 -13.62 C:28 21.82 -6.63 C:25 15.53 -8.81 C:26 18.04 -8.81 C:27 19.29 -10.97 O 19.42 -2.48 O 21.71 -3.24 O 11.83 -12.43 C:2 13.03 -10.24 C:21 22.27 -5.80 C:22 22.85 -7.10 C:1 14.28 -9.52 C:16 21.82 -9.52 C:11 16.79 -8.08 C:6 16.79 -12.43 C:12 18.04 -7.34 C:15 20.55 -10.24 C:7 18.04 -11.71 C:29 20.34 -3.54 C:3 13.03 -11.71 C:19 20.85 -5.96 C:20 19.90 -4.91 C:4 14.28 -12.43 C:17 21.82 -8.08 C:5 15.53 -11.71 C:9 16.79 -9.52 C:13 19.29 -8.08 C:10 15.53 -10.24 C:8 18.04 -10.24 C:14 19.29 -9.52 C:18 20.55 -7.34 C:3001 10.60 -11.75 C:3002 9.40 -12.47 O 10.58 -10.35 29 1 -2 32 2 -2 33 3 -2 34 4 -1 38 5 -2 6 29 1 30 7 -1 30 8 -2 31 9 -1 35 10 -1 36 11 -1 37 12 -2 13 26 2 14 26 1 27 15 -1 16 19 1 16 27 1 17 18 1 17 28 1 18 31 1 19 35 1 20 24 1 20 31 1 21 23 1 21 33 1 22 25 1 22 32 1 23 34 1 24 37 1 25 36 1 26 29 1 27 30 1 28 29 -2 28 38 1 30 32 1 31 38 1 32 35 1 33 35 1 33 36 1 34 37 1 34 38 1 36 37 1 15 39 1 39 40 1 39 41 2', '41 45 H 18.96 -3.87 H 15.53 -12.64 H 16.79 -10.46 H 19.29 -7.04 H 20.55 -8.40 C 18.51 -5.21 C 13.32 -13.67 C 15.11 -13.62 C 21.82 -6.63 C 15.53 -8.81 C 18.04 -8.81 C 19.29 -10.97 O 19.42 -2.48 O 21.71 -3.24 O 11.83 -12.43 C 13.03 -10.24 C 22.27 -5.80 C 22.85 -7.10 C 14.28 -9.52 C 21.82 -9.52 C 16.79 -8.08 C 16.79 -12.43 C 18.04 -7.34 C 20.55 -10.24 C 18.04 -11.71 C 20.34 -3.54 C 13.03 -11.71 C 20.85 -5.96 C 19.90 -4.91 C 14.28 -12.43 C 21.82 -8.08 C 15.53 -11.71 C 16.79 -9.52 C 19.29 -8.08 C 15.53 -10.24 C 18.04 -10.24 C 19.29 -9.52 C 20.55 -7.34 C 10.60 -11.75 C 9.40 -12.47 O 10.58 -10.35 29 1 -2 32 2 -2 33 3 -2 34 4 -1 38 5 -2 6 29 1 30 7 -1 30 8 -2 31 9 -1 35 10 -1 36 11 -1 37 12 -2 13 26 2 14 26 1 27 15 -1 16 19 1 16 27 1 17 18 1 17 28 1 18 31 1 19 35 1 20 24 1 20 31 1 21 23 1 21 33 1 22 25 1 22 32 1 23 34 1 24 37 1 25 36 1 26 29 1 27 30 1 28 29 -2 28 38 1 30 32 1 31 38 1 32 35 1 33 35 1 33 36 1 34 37 1 34 38 1 36 37 1 15 39 1 39 40 1 39 41 2', '41 45 H 18.96 -3.87 H 15.53 -12.64 H 16.79 -10.46 H 19.29 -7.04 H 20.55 -8.40 C:10 18.51 -5.21 C:17 13.32 -13.67 C:28 15.11 -13.62 C:18 21.82 -6.63 C:16 15.53 -8.81 C:16 18.04 -8.81 C:14 19.29 -10.97 O 19.42 -2.48 O 21.71 -3.24 O 11.83 -12.43 C:24 13.03 -10.24 C:24 22.27 -5.80 C:41 22.85 -7.10 C:39 14.28 -9.52 C:36 21.82 -9.52 C:21 16.79 -8.08 C:18 16.79 -12.43 C:26 18.04 -7.34 C:27 20.55 -10.24 C:34 18.04 -11.71 C 20.34 -3.54 C:81 13.03 -11.71 C:40 20.85 -5.96 C:41 19.90 -4.91 C:38 14.28 -12.43 C:43 21.82 -8.08 C:55 15.53 -11.71 C:50 16.79 -9.52 C:38 19.29 -8.08 C:37 15.53 -10.24 C:41 18.04 -10.24 C:43 19.29 -9.52 C:47 20.55 -7.34 C:171 10.60 -11.75 C:21 9.40 -12.47 O 10.58 -10.35 29 1 -2 32 2 -2 33 3 -2 34 4 -1 38 5 -2 6 29 1 30 7 -1 30 8 -2 31 9 -1 35 10 -1 36 11 -1 37 12 -2 13 26 2 14 26 1 27 15 -1 16 19 1 16 27 1 17 18 1 17 28 1 18 31 1 19 35 1 20 24 1 20 31 1 21 23 1 21 33 1 22 25 1 22 32 1 23 34 1 24 37 1 25 36 1 26 29 1 27 30 1 28 29 -2 28 38 1 30 32 1 31 38 1 32 35 1 33 35 1 33 36 1 34 37 1 34 38 1 36 37 1 15 39 1 39 40 1 39 41 2', 'C32H52O4', 500.38, 'C', 'Enc-1127', 421, '', '', '3', 1, NULL, NULL),
(3316, 'Nepetidone', '20-Oxo-1b,3b,11a-trihydroxy-30-norlupane', '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]([CH3:29])=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@H: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)=O)[C@]1([H])[C@@]2([H])C[C@@H](O)[C@]3([H])[C@@]4(C)[C@H](O)C[C@H](O)[C@]5(C)C', '[H][C@@:58]45[CH2:19][CH2:35][C@@:43]3([CH3:18])[C@:43]2([CH3:14])[CH2:28][CH2:38][C@@:43]1([CH3:18])[CH2:40][CH2:28][C@@H:53]([C:211]([CH3:29])=O)[C@:49]1([H])[C@@:35]2([H])[CH2:35][C@@H:77](O)[C@:52]3([H])[C@@:46]4([CH3:16])[C@H:66](O)[CH2:35][C@H:75](O)[C@:40]5([CH3:29])[CH3:14]', '37 41 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 O 18.55 -2.98 C:29 16.72 -4.65 H 17.50 -6.48 O 10.04 -11.87 O 12.49 -7.56 O 13.78 -6.83 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 3 36 -1 14 37 -2', '37 41 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 O 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 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 3 36 -1 14 37 -2', '37 41 C:58 13.74 -11.15 C:46 13.74 -9.68 C:66 12.49 -8.96 C:35 11.24 -9.68 C:75 11.24 -11.15 C:40 12.49 -11.87 C:19 15.00 -11.87 C:35 16.25 -11.15 C:43 16.25 -9.68 C:52 15.00 -8.96 C:43 17.50 -8.96 C:35 17.50 -7.52 C:35 16.25 -6.78 C:77 15.00 -7.52 C:28 18.76 -9.68 C:38 20.03 -8.96 C:43 20.03 -7.52 C:49 18.76 -6.78 C:14 11.53 -13.11 C:29 13.32 -13.06 C:18 20.03 -6.07 C:16 13.74 -8.25 C:18 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:28 20.49 -5.24 C:53 19.06 -5.40 C:211 18.11 -4.35 O 18.55 -2.98 C:29 16.72 -4.65 H 17.50 -6.48 O 10.04 -11.87 O 12.49 -7.56 O 13.78 -6.83 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 3 36 -1 14 37 -2', 'C29H48O4', 460.34, 'P', 'Enc-1128', 37, '', '', '3', 1, NULL, NULL),
(3317, 'Betulonic acid methyl ester', '3-Oxolup-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: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)CCC(=O)[C@]5(C)C', '[H][C@@:55]45[CH2:20][CH2:34][C@:41]3([CH3:16])[C@:50]([H])([CH2:21][CH2:26][C@:38]2([H])[C@@:47]1([H])[C@H:49]([C:150](=[CH2:110])[CH3:19])[CH2:31][CH2:37][C@:57]1([C:176](=O)O[CH3:9999])[CH2:32][CH2:30][C@:42]23[CH3:15])[C@@:37]4([CH3:16])[CH2:40][CH2:34][C:218](=O)[C@:47]5([CH3:27])[CH3:21]', '38 42 C:5 13.59 -11.16 C:10 13.59 -9.69 C:1 12.33 -8.97 C:2 11.08 -9.69 C:3 11.08 -11.16 C:4 12.33 -11.88 C:6 14.86 -11.88 C:7 16.11 -11.16 C:8 16.11 -9.69 C:9 14.86 -8.97 C:14 17.36 -8.97 C:13 17.36 -7.53 C:12 16.11 -6.79 C:11 14.86 -7.53 C:15 18.62 -9.69 C:16 19.89 -8.97 C:17 19.89 -7.53 C:18 18.62 -6.79 C:24 11.37 -13.12 C:23 13.17 -13.07 C:25 13.59 -8.26 C:26 16.11 -8.26 C:27 17.36 -10.42 H 18.62 -7.85 H 13.59 -12.09 H 14.86 -9.91 C:22 20.93 -6.55 C:21 20.35 -5.24 C:19 18.92 -5.40 C:20 17.97 -4.35 C:29 18.41 -2.98 C:30 16.58 -4.65 H 17.36 -6.49 O 9.88 -11.88 C:28 21.10 -8.23 O 22.31 -7.54 O 21.10 -9.63 C:28001 22.32 -10.33 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 5 34 2 17 35 -1 35 36 2 35 37 1 37 38 1', '38 42 C 13.59 -11.16 C 13.59 -9.69 C 12.33 -8.97 C 11.08 -9.69 C 11.08 -11.16 C 12.33 -11.88 C 14.86 -11.88 C 16.11 -11.16 C 16.11 -9.69 C 14.86 -8.97 C 17.36 -8.97 C 17.36 -7.53 C 16.11 -6.79 C 14.86 -7.53 C 18.62 -9.69 C 19.89 -8.97 C 19.89 -7.53 C 18.62 -6.79 C 11.37 -13.12 C 13.17 -13.07 C 13.59 -8.26 C 16.11 -8.26 C 17.36 -10.42 H 18.62 -7.85 H 13.59 -12.09 H 14.86 -9.91 C 20.93 -6.55 C 20.35 -5.24 C 18.92 -5.40 C 17.97 -4.35 C 18.41 -2.98 C 16.58 -4.65 H 17.36 -6.49 O 9.88 -11.88 C 21.10 -8.23 O 22.31 -7.54 O 21.10 -9.63 C 22.32 -10.33 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 5 34 2 17 35 -1 35 36 2 35 37 1 37 38 1', '38 42 C:55 13.59 -11.16 C:37 13.59 -9.69 C:40 12.33 -8.97 C:34 11.08 -9.69 C:218 11.08 -11.16 C:47 12.33 -11.88 C:20 14.86 -11.88 C:34 16.11 -11.16 C:41 16.11 -9.69 C:50 14.86 -8.97 C:42 17.36 -8.97 C:38 17.36 -7.53 C:26 16.11 -6.79 C:21 14.86 -7.53 C:30 18.62 -9.69 C:32 19.89 -8.97 C:57 19.89 -7.53 C:47 18.62 -6.79 C:21 11.37 -13.12 C:27 13.17 -13.07 C:16 13.59 -8.26 C:16 16.11 -8.26 C:15 17.36 -10.42 H 18.62 -7.85 H 13.59 -12.09 H 14.86 -9.91 C:37 20.93 -6.55 C:31 20.35 -5.24 C:49 18.92 -5.40 C:150 17.97 -4.35 C:110 18.41 -2.98 C:19 16.58 -4.65 H 17.36 -6.49 O 9.88 -11.88 C:176 21.10 -8.23 O 22.31 -7.54 O 21.10 -9.63 C 22.32 -10.33 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 5 34 2 17 35 -1 35 36 2 35 37 1 37 38 1', 'C31H48O3', 468.362, 'C', 'Enc-1131', 1549, '', '', '3', 1, NULL, NULL),
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(3319, '', '6b-Hydroxy-3-oxolup-20(29)-en-28-oic 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: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][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)CCC(=O)[C@](C)(C)[C@]1([H])[C@H](O)C[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[CH2:25][CH2:21][C@:51]2([H])[C@@:35]1([CH3:17])[CH2:40][CH2:35][C:216](=O)[C@:42]([CH3:26])([CH3:21])[C@:57]1([H])[C@H:70](O)[CH2:42][C@@:38]2([CH3:17])[C@:43]3([CH3:15])[CH2:30][CH2:32][C@@:57]5([C:182](=O)O)[CH2:37][CH2:31][C@@H:47]([C:150](=[CH2:110])[CH3:20])[C@:50]45[H]', '38 42 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 21.19 -7.54 O 19.98 -9.63 O 13.75 -13.28 O 8.77 -11.88 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 7 37 -1 5 38 2', '38 42 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 21.19 -7.54 O 19.98 -9.63 O 13.75 -13.28 O 8.77 -11.88 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 7 37 -1 5 38 2', '38 42 C:57 12.48 -11.16 C:35 12.48 -9.69 C:40 11.22 -8.97 C:35 9.97 -9.69 C:216 9.97 -11.16 C:42 11.22 -11.88 C:70 13.74 -11.88 C:42 14.99 -11.16 C:38 14.99 -9.69 C:51 13.74 -8.97 C:43 16.24 -8.97 C:38 16.24 -7.53 C:25 14.99 -6.79 C:21 13.74 -7.53 C:30 17.50 -9.69 C:32 18.77 -8.97 C:57 18.77 -7.53 C:50 17.50 -6.79 C:21 10.26 -13.12 C:26 12.06 -13.07 C:17 12.48 -8.26 C:17 14.99 -8.26 C:15 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:31 19.23 -5.24 C:47 17.80 -5.40 C:150 16.85 -4.35 C:110 17.29 -2.98 C:20 15.46 -4.65 H 16.24 -6.49 C:182 19.98 -8.23 O 21.19 -7.54 O 19.98 -9.63 O 13.75 -13.28 O 8.77 -11.88 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 7 37 -1 5 38 2', 'C30H46O4', 470.35, 'C', 'Enc-1139', 1233, '', '', '3', 1, NULL, NULL),
(3320, 'Lantabetulic acid (benulin)', '3b,25-Epoxy-3a-hydroxylup-20(29)-en-28-oic acid', '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([C:28](=O)O)[CH2:16][CH2:15][C@:14]23[CH3:27])[C@@:10]45[CH2:1][CH2:2][C@@:3](O)(O[CH2:25]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(C(=O)O)CC[C@]23C)[C@@]45CC[C@@](O)(OC5)[C@]6(C)C', '[H][C@@:50]46[CH2:20][CH2:33][C@:40]3([CH3:17])[C@:46]([H])([CH2:22][CH2:26][C@:39]2([H])[C@@:48]1([H])[C@H:49]([C:151](=[CH2:110])[CH3:20])[CH2:30][CH2:37][C@:57]1([C:179](=O)O)[CH2:33][CH2:31][C@:42]23[CH3:15])[C@@:41]45[CH2:31][CH2:36][C@@:98](O)(O[CH2:68]5)[C@:36]6([CH3:27])[CH3:20]', '38 43 C:5 13.14 -11.11 C:10 13.14 -9.67 C:1 11.90 -8.97 C:2 10.68 -9.67 C:3 10.68 -11.11 C:4 11.90 -11.82 C:6 14.37 -11.82 C:7 15.60 -11.11 C:8 15.60 -9.67 C:9 14.37 -8.97 C:14 16.83 -8.97 C:13 16.83 -7.55 C:12 15.60 -6.83 C:11 14.37 -7.55 C:15 18.06 -9.67 C:16 19.31 -8.97 C:17 19.31 -7.55 C:18 18.06 -6.83 C:24 10.96 -13.04 C:23 12.73 -12.99 C:25 13.14 -8.27 C:26 15.60 -8.27 C:27 16.83 -10.39 H 18.06 -7.87 H 13.14 -12.03 H 14.37 -9.89 C:22 20.33 -6.59 C:21 19.76 -5.31 C:19 18.36 -5.46 C:20 17.42 -4.43 C:29 17.86 -3.09 C:30 16.06 -4.73 H 16.83 -6.53 C:28 20.49 -8.24 O 21.68 -7.56 O 20.49 -9.61 O 9.50 -11.82 O 11.89 -10.48 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 5 38 1 38 21 1', '38 43 C 13.14 -11.11 C 13.14 -9.67 C 11.90 -8.97 C 10.68 -9.67 C 10.68 -11.11 C 11.90 -11.82 C 14.37 -11.82 C 15.60 -11.11 C 15.60 -9.67 C 14.37 -8.97 C 16.83 -8.97 C 16.83 -7.55 C 15.60 -6.83 C 14.37 -7.55 C 18.06 -9.67 C 19.31 -8.97 C 19.31 -7.55 C 18.06 -6.83 C 10.96 -13.04 C 12.73 -12.99 C 13.14 -8.27 C 15.60 -8.27 C 16.83 -10.39 H 18.06 -7.87 H 13.14 -12.03 H 14.37 -9.89 C 20.33 -6.59 C 19.76 -5.31 C 18.36 -5.46 C 17.42 -4.43 C 17.86 -3.09 C 16.06 -4.73 H 16.83 -6.53 C 20.49 -8.24 O 21.68 -7.56 O 20.49 -9.61 O 9.50 -11.82 O 11.89 -10.48 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 5 38 1 38 21 1', '38 43 C:50 13.14 -11.11 C:41 13.14 -9.67 C:31 11.90 -8.97 C:36 10.68 -9.67 C:98 10.68 -11.11 C:36 11.90 -11.82 C:20 14.37 -11.82 C:33 15.60 -11.11 C:40 15.60 -9.67 C:46 14.37 -8.97 C:42 16.83 -8.97 C:39 16.83 -7.55 C:26 15.60 -6.83 C:22 14.37 -7.55 C:31 18.06 -9.67 C:33 19.31 -8.97 C:57 19.31 -7.55 C:48 18.06 -6.83 C:20 10.96 -13.04 C:27 12.73 -12.99 C:68 13.14 -8.27 C:17 15.60 -8.27 C:15 16.83 -10.39 H 18.06 -7.87 H 13.14 -12.03 H 14.37 -9.89 C:37 20.33 -6.59 C:30 19.76 -5.31 C:49 18.36 -5.46 C:151 17.42 -4.43 C:110 17.86 -3.09 C:20 16.06 -4.73 H 16.83 -6.53 C:179 20.49 -8.24 O 21.68 -7.56 O 20.49 -9.61 O 9.50 -11.82 O 11.89 -10.48 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 5 38 1 38 21 1', 'C30H46O4', 470.35, 'P', 'Enc-1140', 165, '', '', '3', 1, NULL, NULL),
(3321, 'Zizyberanalic acid', '3a-Hydroxy-2b-formyl-A(1)-norlup-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])[C@H:1]([CH:2]=O)[C@@H:3](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)[C@H](C=O)[C@@H](O)[C@@]5(C)C', '[H][C@@:63]45[CH2:19][CH2:35][C@:43]3([CH3:15])[C@:50]([H])([CH2:25][CH2:26][C@:39]2([H])[C@@:51]1([H])[C@H:48]([C:151](=[CH2:110])[CH3:20])[CH2:30][CH2:38][C@:57]1([C:179](=O)O)[CH2:31][CH2:33][C@:42]23[CH3:15])[C@@:41]4([CH3:26])[C@H:81]([CH:206]=O)[C@@H:74](O)[C@@:48]5([CH3:17])[CH3:27]', '38 42 H 12.99 -12.29 H 16.78 -6.62 H 14.25 -10.08 H 18.05 -8.01 C:29 17.84 -3.08 C:30 15.99 -4.77 C:23 12.31 -13.00 C:24 10.31 -12.16 C:27 16.78 -10.61 C:26 15.52 -8.43 C:25 12.99 -8.43 O 9.86 -7.83 O 20.53 -9.79 O 21.76 -7.69 O 9.40 -10.61 C:2 11.22 -8.13 C:21 19.81 -5.37 C:12 15.52 -6.93 C:6 14.25 -12.08 C:11 14.25 -7.68 C:7 15.52 -11.36 C:15 18.05 -9.87 C:22 20.39 -6.68 C:16 19.33 -9.15 C:20 17.40 -4.46 C:28 20.54 -8.39 C:3 10.80 -10.61 C:1 11.65 -9.47 C:19 18.35 -5.53 C:4 11.65 -11.76 C:5 12.99 -11.36 C:13 16.78 -7.68 C:9 14.25 -9.15 C:18 18.05 -6.93 C:14 16.78 -9.15 C:8 15.52 -9.87 C:10 12.99 -9.87 C:17 19.33 -7.68 31 1 -2 32 2 -1 33 3 -2 34 4 -2 5 25 2 6 25 1 30 7 -2 30 8 -1 35 9 -2 36 10 -1 37 11 -1 12 16 2 13 26 2 14 26 1 27 15 -2 28 16 -1 17 23 1 17 29 1 18 20 1 18 32 1 19 21 1 19 31 1 20 33 1 21 36 1 22 24 1 22 35 1 23 38 1 24 38 1 29 25 -2 38 26 -1 27 28 1 27 30 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 34 38 1 35 36 1', '38 42 H 12.99 -12.29 H 16.78 -6.62 H 14.25 -10.08 H 18.05 -8.01 C 17.84 -3.08 C 15.99 -4.77 C 12.31 -13.00 C 10.31 -12.16 C 16.78 -10.61 C 15.52 -8.43 C 12.99 -8.43 O 9.86 -7.83 O 20.53 -9.79 O 21.76 -7.69 O 9.40 -10.61 C 11.22 -8.13 C 19.81 -5.37 C 15.52 -6.93 C 14.25 -12.08 C 14.25 -7.68 C 15.52 -11.36 C 18.05 -9.87 C 20.39 -6.68 C 19.33 -9.15 C 17.40 -4.46 C 20.54 -8.39 C 10.80 -10.61 C 11.65 -9.47 C 18.35 -5.53 C 11.65 -11.76 C 12.99 -11.36 C 16.78 -7.68 C 14.25 -9.15 C 18.05 -6.93 C 16.78 -9.15 C 15.52 -9.87 C 12.99 -9.87 C 19.33 -7.68 31 1 -2 32 2 -1 33 3 -2 34 4 -2 5 25 2 6 25 1 30 7 -2 30 8 -1 35 9 -2 36 10 -1 37 11 -1 12 16 2 13 26 2 14 26 1 27 15 -2 28 16 -1 17 23 1 17 29 1 18 20 1 18 32 1 19 21 1 19 31 1 20 33 1 21 36 1 22 24 1 22 35 1 23 38 1 24 38 1 29 25 -2 38 26 -1 27 28 1 27 30 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 34 38 1 35 36 1', '38 42 H 12.99 -12.29 H 16.78 -6.62 H 14.25 -10.08 H 18.05 -8.01 C:110 17.84 -3.08 C:20 15.99 -4.77 C:27 12.31 -13.00 C:17 10.31 -12.16 C:15 16.78 -10.61 C:15 15.52 -8.43 C:26 12.99 -8.43 O 9.86 -7.83 O 20.53 -9.79 O 21.76 -7.69 O 9.40 -10.61 C:206 11.22 -8.13 C:30 19.81 -5.37 C:26 15.52 -6.93 C:19 14.25 -12.08 C:25 14.25 -7.68 C:35 15.52 -11.36 C:33 18.05 -9.87 C:38 20.39 -6.68 C:31 19.33 -9.15 C:151 17.40 -4.46 C:179 20.54 -8.39 C:74 10.80 -10.61 C:81 11.65 -9.47 C:48 18.35 -5.53 C:48 11.65 -11.76 C:63 12.99 -11.36 C:39 16.78 -7.68 C:50 14.25 -9.15 C:51 18.05 -6.93 C:42 16.78 -9.15 C:43 15.52 -9.87 C:41 12.99 -9.87 C:57 19.33 -7.68 31 1 -2 32 2 -1 33 3 -2 34 4 -2 5 25 2 6 25 1 30 7 -2 30 8 -1 35 9 -2 36 10 -1 37 11 -1 12 16 2 13 26 2 14 26 1 27 15 -2 28 16 -1 17 23 1 17 29 1 18 20 1 18 32 1 19 21 1 19 31 1 20 33 1 21 36 1 22 24 1 22 35 1 23 38 1 24 38 1 29 25 -2 38 26 -1 27 28 1 27 30 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 34 38 1 35 36 1', 'C30H46O4', 470.35, 'P', 'Enc-1141', 1211, '', '', '3', 1, NULL, NULL),
(3322, '3-Acetyl-Zizyberanalic acid', '3a-Acetoxy-2b-formyl-A(1)-norlup-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])[C@H:1]([CH:2]=O)[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)O)CC[C@]23C)[C@@]4(C)[C@H](C=O)[C@@H](OC(C)=O)[C@]5(C)C', '[H][C@@:63]45[CH2:18][CH2:34][C@:43]3([CH3:17])[C@:49]([H])([CH2:23][CH2:25][C@:38]2([H])[C@@:50]1([H])[C@H:47]([C:150](=[CH2:110])[CH3:19])[CH2:31][CH2:37][C@:56]1([C:179](=O)O)[CH2:32][CH2:30][C@:43]23[CH3:15])[C@@:42]4([CH3:25])[C@H:82]([CH:204]=O)[C@@H:77](O[C:171]([CH3:21])=O)[C@:49]5([CH3:25])[CH3:17]', '41 45 H 14.61 -12.29 H 18.40 -6.62 H 15.87 -10.08 H 19.67 -8.01 C:29 19.46 -3.08 C:30 17.61 -4.77 C:24 11.93 -12.16 C:23 13.93 -13.00 C:27 18.40 -10.61 C:26 17.14 -8.43 C:25 14.61 -8.43 O 11.48 -7.83 O 22.15 -9.79 O 23.38 -7.69 O 11.02 -10.61 C:2 12.84 -8.13 C:21 21.43 -5.37 C:12 17.14 -6.93 C:6 15.87 -12.08 C:11 15.87 -7.68 C:7 17.14 -11.36 C:15 19.67 -9.87 C:22 22.01 -6.68 C:16 20.95 -9.15 C:20 19.02 -4.46 C:28 22.16 -8.39 C:3 12.42 -10.61 C:1 13.27 -9.47 C:19 19.97 -5.53 C:4 13.27 -11.76 C:5 14.61 -11.36 C:13 18.40 -7.68 C:9 15.87 -9.15 C:18 19.67 -6.93 C:14 18.40 -9.15 C:8 17.14 -9.87 C:10 14.61 -9.87 C:17 20.95 -7.68 C:3001 10.32 -11.82 C:3002 8.92 -11.82 O 11.02 -13.03 31 1 -2 32 2 -1 33 3 -2 34 4 -2 5 25 2 6 25 1 30 7 -1 30 8 -2 35 9 -2 36 10 -1 37 11 -1 12 16 2 13 26 2 14 26 1 27 15 -2 28 16 -1 17 23 1 17 29 1 18 20 1 18 32 1 19 21 1 19 31 1 20 33 1 21 36 1 22 24 1 22 35 1 23 38 1 24 38 1 29 25 -2 38 26 -1 27 28 1 27 30 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 34 38 1 35 36 1 15 39 1 39 40 1 39 41 2', '41 45 H 14.61 -12.29 H 18.40 -6.62 H 15.87 -10.08 H 19.67 -8.01 C 19.46 -3.08 C 17.61 -4.77 C 11.93 -12.16 C 13.93 -13.00 C 18.40 -10.61 C 17.14 -8.43 C 14.61 -8.43 O 11.48 -7.83 O 22.15 -9.79 O 23.38 -7.69 O 11.02 -10.61 C 12.84 -8.13 C 21.43 -5.37 C 17.14 -6.93 C 15.87 -12.08 C 15.87 -7.68 C 17.14 -11.36 C 19.67 -9.87 C 22.01 -6.68 C 20.95 -9.15 C 19.02 -4.46 C 22.16 -8.39 C 12.42 -10.61 C 13.27 -9.47 C 19.97 -5.53 C 13.27 -11.76 C 14.61 -11.36 C 18.40 -7.68 C 15.87 -9.15 C 19.67 -6.93 C 18.40 -9.15 C 17.14 -9.87 C 14.61 -9.87 C 20.95 -7.68 C 10.32 -11.82 C 8.92 -11.82 O 11.02 -13.03 31 1 -2 32 2 -1 33 3 -2 34 4 -2 5 25 2 6 25 1 30 7 -1 30 8 -2 35 9 -2 36 10 -1 37 11 -1 12 16 2 13 26 2 14 26 1 27 15 -2 28 16 -1 17 23 1 17 29 1 18 20 1 18 32 1 19 21 1 19 31 1 20 33 1 21 36 1 22 24 1 22 35 1 23 38 1 24 38 1 29 25 -2 38 26 -1 27 28 1 27 30 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 34 38 1 35 36 1 15 39 1 39 40 1 39 41 2', '41 45 H 14.61 -12.29 H 18.40 -6.62 H 15.87 -10.08 H 19.67 -8.01 C:110 19.46 -3.08 C:19 17.61 -4.77 C:17 11.93 -12.16 C:25 13.93 -13.00 C:15 18.40 -10.61 C:17 17.14 -8.43 C:25 14.61 -8.43 O 11.48 -7.83 O 22.15 -9.79 O 23.38 -7.69 O 11.02 -10.61 C:204 12.84 -8.13 C:31 21.43 -5.37 C:25 17.14 -6.93 C:18 15.87 -12.08 C:23 15.87 -7.68 C:34 17.14 -11.36 C:30 19.67 -9.87 C:37 22.01 -6.68 C:32 20.95 -9.15 C:150 19.02 -4.46 C:179 22.16 -8.39 C:77 12.42 -10.61 C:82 13.27 -9.47 C:47 19.97 -5.53 C:49 13.27 -11.76 C:63 14.61 -11.36 C:38 18.40 -7.68 C:49 15.87 -9.15 C:50 19.67 -6.93 C:43 18.40 -9.15 C:43 17.14 -9.87 C:42 14.61 -9.87 C:56 20.95 -7.68 C:171 10.32 -11.82 C:21 8.92 -11.82 O 11.02 -13.03 31 1 -2 32 2 -1 33 3 -2 34 4 -2 5 25 2 6 25 1 30 7 -1 30 8 -2 35 9 -2 36 10 -1 37 11 -1 12 16 2 13 26 2 14 26 1 27 15 -2 28 16 -1 17 23 1 17 29 1 18 20 1 18 32 1 19 21 1 19 31 1 20 33 1 21 36 1 22 24 1 22 35 1 23 38 1 24 38 1 29 25 -2 38 26 -1 27 28 1 27 30 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 34 38 1 35 36 1 15 39 1 39 40 1 39 41 2', 'C32H48O5', 512.371, 'C', 'Enc-1141b', 1211, '', '', '3', 1, NULL, NULL),
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