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
(12092, '', '2α,5α,9α-Trihydroxy-10β,13α-diacetoxy-taxa-4(20),11-diene', 'Terpenoids', 'Diterpenoids', 'Taxanes', '[H][C@:1]23[CH2:14][C@H:13](O[C:13001]([CH3:13002])=O)[C:12]([CH3:18])=[C:11]([C@@H:10](O[C:10001]([CH3:10002])=O)[C@H:9](O)[C@:8]1([CH3:19])[CH2:7][CH2:6][C@H:5](O)[C:4](=[CH2:20])[C@@:3]1([H])[C@@H:2]2O)[C@@:15]3([CH3:16])[CH3:17]', '[H][C@]23C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@H](O)[C@]1(C)CC[C@H](O)C(=C)[C@@]1([H])[C@@H]2O)[C@@]3(C)C', '[H][C@:51]23[CH2:31][C@H:80](O[C:171]([CH3:21])=O)[C:137]([CH3:16])=[C:135]([C@@H:77](O[C:170]([CH3:21])=O)[C@H:76](O)[C@:46]1([CH3:18])[CH2:25][CH2:28][C@H:70](O)[C:149](=[CH2:116])[C@@:44]1([H])[C@@H:69]2O)[C@@:37]3([CH3:26])[CH3:33]', '33 35 H 15.39 -14.25 H 18.74 -13.54 C:20 19.84 -14.70 C:13002 9.96 -10.86 C:10002 15.16 -6.20 C:18 13.38 -9.65 C:16 17.12 -11.42 C:17 17.12 -12.68 C:19 18.92 -9.71 O 12.05 -9.65 O 17.38 -7.36 O 22.29 -13.27 O 18.49 -8.56 O 17.77 -15.01 C:6 21.07 -11.12 C:7 19.84 -10.39 C:14 14.09 -13.17 O 12.05 -12.06 O 15.39 -8.63 C:13001 11.36 -10.86 C:10001 15.97 -7.36 C:4 19.84 -13.27 C:12 14.09 -10.86 C:11 15.39 -10.86 C:5 21.07 -12.54 C:13 13.45 -12.06 C:9 17.77 -9.78 C:10 16.20 -9.78 C:2 17.30 -13.69 C:15 16.03 -12.06 C:1 15.39 -13.17 C:3 18.60 -12.54 C:8 18.60 -11.12 31 1 -1 32 2 -2 3 22 2 4 20 1 5 21 1 6 23 1 30 7 -2 30 8 -1 33 9 -1 10 20 2 11 21 2 25 12 -2 27 13 -2 29 14 -2 15 16 1 15 25 1 16 33 1 17 26 1 17 31 1 18 20 1 26 18 -2 19 21 1 28 19 -1 22 25 1 22 32 1 23 24 2 23 26 1 24 28 1 24 30 1 27 28 1 27 33 1 29 31 1 29 32 1 30 31 1 32 33 1', '33 35 H 15.39 -14.25 H 18.74 -13.54 C 19.84 -14.70 C 9.96 -10.86 C 15.16 -6.20 C 13.38 -9.65 C 17.12 -11.42 C 17.12 -12.68 C 18.92 -9.71 O 12.05 -9.65 O 17.38 -7.36 O 22.29 -13.27 O 18.49 -8.56 O 17.77 -15.01 C 21.07 -11.12 C 19.84 -10.39 C 14.09 -13.17 O 12.05 -12.06 O 15.39 -8.63 C 11.36 -10.86 C 15.97 -7.36 C 19.84 -13.27 C 14.09 -10.86 C 15.39 -10.86 C 21.07 -12.54 C 13.45 -12.06 C 17.77 -9.78 C 16.20 -9.78 C 17.30 -13.69 C 16.03 -12.06 C 15.39 -13.17 C 18.60 -12.54 C 18.60 -11.12 31 1 -1 32 2 -2 3 22 2 4 20 1 5 21 1 6 23 1 30 7 -2 30 8 -1 33 9 -1 10 20 2 11 21 2 25 12 -2 27 13 -2 29 14 -2 15 16 1 15 25 1 16 33 1 17 26 1 17 31 1 18 20 1 26 18 -2 19 21 1 28 19 -1 22 25 1 22 32 1 23 24 2 23 26 1 24 28 1 24 30 1 27 28 1 27 33 1 29 31 1 29 32 1 30 31 1 32 33 1', '33 35 H 15.39 -14.25 H 18.74 -13.54 C:116 19.84 -14.70 C:21 9.96 -10.86 C:21 15.16 -6.20 C:16 13.38 -9.65 C:26 17.12 -11.42 C:33 17.12 -12.68 C:18 18.92 -9.71 O 12.05 -9.65 O 17.38 -7.36 O 22.29 -13.27 O 18.49 -8.56 O 17.77 -15.01 C:28 21.07 -11.12 C:25 19.84 -10.39 C:31 14.09 -13.17 O 12.05 -12.06 O 15.39 -8.63 C:171 11.36 -10.86 C:170 15.97 -7.36 C:149 19.84 -13.27 C:137 14.09 -10.86 C:135 15.39 -10.86 C:70 21.07 -12.54 C:80 13.45 -12.06 C:76 17.77 -9.78 C:77 16.20 -9.78 C:69 17.30 -13.69 C:37 16.03 -12.06 C:51 15.39 -13.17 C:44 18.60 -12.54 C:46 18.60 -11.12 31 1 -1 32 2 -2 3 22 2 4 20 1 5 21 1 6 23 1 30 7 -2 30 8 -1 33 9 -1 10 20 2 11 21 2 25 12 -2 27 13 -2 29 14 -2 15 16 1 15 25 1 16 33 1 17 26 1 17 31 1 18 20 1 26 18 -2 19 21 1 28 19 -1 22 25 1 22 32 1 23 24 2 23 26 1 24 28 1 24 30 1 27 28 1 27 33 1 29 31 1 29 32 1 30 31 1 32 33 1', 'C24H36O7', 436.268, 'C', 'ph38_667_2', 3116, '', '', '1', 1, NULL, NULL),
(12093, 'Bis(steviol) Ethylenediamide', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:105]23[CH2:106][CH2:107][C@:108]18[CH2:115][C:116](=[CH2:117])[C@:113](O)([CH2:112][CH2:111][C@@:109]1([H])[C@:110]2([CH3:120])[CH2:101][CH2:102][CH2:103][C@@:104]3([CH3:118])[C:119](=O)N[CH2:202][CH2:201]N[C:19](=O)[C@:4]4([CH3:18])[CH2:3][CH2:2][CH2:1][C@:10]5([CH3:20])[C@:5]4([H])[CH2:6][CH2:7][C@:8]67[CH2:15][C:16](=[CH2:17])[C@:13](O)([CH2:12][CH2:11][C@@:9]56[H])[CH2:14]7)[CH2:114]8', '[H][C@]23CC[C@]18CC(=C)[C@](O)(CC[C@@]1([H])[C@]2(C)CCC[C@@]3(C)C(=O)NCCNC(=O)[C@]4(C)CCC[C@]5(C)[C@]4([H])CC[C@]67CC(=C)[C@](O)(CC[C@@]56[H])C7)C8', '[H][C@:58]23[CH2:23][CH2:42][C@:42]18[CH2:48][C:158](=[CH2:103])[C@:80](O)([CH2:41][CH2:21][C@@:54]1([H])[C@:40]2([CH3:16])[CH2:41][CH2:20][CH2:38][C@@:44]3([CH3:30])[C:178](=O)N[CH2:41][CH2:41]N[C:178](=O)[C@:44]4([CH3:30])[CH2:38][CH2:20][CH2:41][C@:40]5([CH3:16])[C@:58]4([H])[CH2:23][CH2:42][C@:42]67[CH2:48][C:158](=[CH2:103])[C@:80](O)([CH2:41][CH2:21][C@@:54]56[H])[CH2:48]7)[CH2:48]8', '52 59 H 10.70 -12.66 H 21.82 -12.66 H 9.47 -10.58 H 22.97 -10.63 C:117 4.53 -8.82 C:17 27.70 -9.03 C:118 10.99 -13.47 C:18 21.56 -13.38 C:120 10.70 -8.75 C:20 21.82 -9.03 O 12.04 -14.49 O 20.00 -14.58 O 6.89 -6.54 O 25.28 -7.00 C:102 13.29 -10.21 C:2 19.50 -10.37 C:202 15.95 -12.85 C:201 17.15 -13.47 C:103 13.29 -11.73 C:3 19.50 -11.72 C:101 12.04 -9.50 C:1 20.64 -9.69 C:111 9.47 -8.02 C:11 22.97 -8.35 C:106 9.47 -12.45 C:6 22.97 -12.40 C:112 8.20 -7.28 C:12 24.13 -7.67 C:107 8.20 -11.73 C:7 24.13 -11.73 C:115 6.70 -10.58 C:15 25.64 -10.63 C:114 6.89 -9.50 C:14 25.28 -9.69 N 14.59 -13.84 N 18.36 -12.74 C:116 5.90 -9.11 C:16 26.40 -9.31 C:119 13.07 -13.47 C:19 19.67 -13.29 C:105 10.70 -11.72 C:5 21.82 -11.72 C:109 9.47 -9.50 C:9 22.97 -9.69 C:104 12.04 -12.34 C:4 20.86 -12.40 C:110 10.70 -10.21 C:10 21.82 -10.37 C:113 6.89 -8.02 C:13 25.28 -8.35 C:108 8.20 -10.21 C:8 24.13 -10.37 41 1 -2 42 2 -1 43 3 -2 44 4 -1 5 37 2 6 38 2 45 7 -2 46 8 -1 47 9 -1 48 10 -2 11 39 2 12 40 2 49 13 -1 50 14 -2 15 19 1 15 21 1 16 20 1 16 22 1 17 18 1 17 35 1 18 36 1 19 45 1 20 46 1 21 47 1 22 48 1 23 27 1 23 43 1 24 28 1 24 44 1 25 29 1 25 41 1 26 30 1 26 42 1 27 49 1 28 50 1 29 51 1 30 52 1 31 37 1 51 31 -2 32 38 1 52 32 -1 33 49 1 33 51 1 34 50 1 34 52 1 35 39 1 36 40 1 49 37 -2 50 38 -1 45 39 -1 46 40 -2 41 45 1 41 47 1 42 46 1 42 48 1 43 47 1 43 51 1 44 48 1 44 52 1', '52 59 H 10.70 -12.66 H 21.82 -12.66 H 9.47 -10.58 H 22.97 -10.63 C 4.53 -8.82 C 27.70 -9.03 C 10.99 -13.47 C 21.56 -13.38 C 10.70 -8.75 C 21.82 -9.03 O 12.04 -14.49 O 20.00 -14.58 O 6.89 -6.54 O 25.28 -7.00 C 13.29 -10.21 C 19.50 -10.37 C 15.95 -12.85 C 17.15 -13.47 C 13.29 -11.73 C 19.50 -11.72 C 12.04 -9.50 C 20.64 -9.69 C 9.47 -8.02 C 22.97 -8.35 C 9.47 -12.45 C 22.97 -12.40 C 8.20 -7.28 C 24.13 -7.67 C 8.20 -11.73 C 24.13 -11.73 C 6.70 -10.58 C 25.64 -10.63 C 6.89 -9.50 C 25.28 -9.69 N 14.59 -13.84 N 18.36 -12.74 C 5.90 -9.11 C 26.40 -9.31 C 13.07 -13.47 C 19.67 -13.29 C 10.70 -11.72 C 21.82 -11.72 C 9.47 -9.50 C 22.97 -9.69 C 12.04 -12.34 C 20.86 -12.40 C 10.70 -10.21 C 21.82 -10.37 C 6.89 -8.02 C 25.28 -8.35 C 8.20 -10.21 C 24.13 -10.37 41 1 -2 42 2 -1 43 3 -2 44 4 -1 5 37 2 6 38 2 45 7 -2 46 8 -1 47 9 -1 48 10 -2 11 39 2 12 40 2 49 13 -1 50 14 -2 15 19 1 15 21 1 16 20 1 16 22 1 17 18 1 17 35 1 18 36 1 19 45 1 20 46 1 21 47 1 22 48 1 23 27 1 23 43 1 24 28 1 24 44 1 25 29 1 25 41 1 26 30 1 26 42 1 27 49 1 28 50 1 29 51 1 30 52 1 31 37 1 51 31 -2 32 38 1 52 32 -1 33 49 1 33 51 1 34 50 1 34 52 1 35 39 1 36 40 1 49 37 -2 50 38 -1 45 39 -1 46 40 -2 41 45 1 41 47 1 42 46 1 42 48 1 43 47 1 43 51 1 44 48 1 44 52 1', '52 59 H 10.70 -12.66 H 21.82 -12.66 H 9.47 -10.58 H 22.97 -10.63 C:103 4.53 -8.82 C:103 27.70 -9.03 C:30 10.99 -13.47 C:30 21.56 -13.38 C:16 10.70 -8.75 C:16 21.82 -9.03 O 12.04 -14.49 O 20.00 -14.58 O 6.89 -6.54 O 25.28 -7.00 C:20 13.29 -10.21 C:20 19.50 -10.37 C:41 15.95 -12.85 C:41 17.15 -13.47 C:38 13.29 -11.73 C:38 19.50 -11.72 C:41 12.04 -9.50 C:41 20.64 -9.69 C:21 9.47 -8.02 C:21 22.97 -8.35 C:23 9.47 -12.45 C:23 22.97 -12.40 C:41 8.20 -7.28 C:41 24.13 -7.67 C:42 8.20 -11.73 C:42 24.13 -11.73 C:48 6.70 -10.58 C:48 25.64 -10.63 C:48 6.89 -9.50 C:48 25.28 -9.69 N 14.59 -13.84 N 18.36 -12.74 C:158 5.90 -9.11 C:158 26.40 -9.31 C:178 13.07 -13.47 C:178 19.67 -13.29 C:58 10.70 -11.72 C:58 21.82 -11.72 C:54 9.47 -9.50 C:54 22.97 -9.69 C:44 12.04 -12.34 C:44 20.86 -12.40 C:40 10.70 -10.21 C:40 21.82 -10.37 C:80 6.89 -8.02 C:80 25.28 -8.35 C:42 8.20 -10.21 C:42 24.13 -10.37 41 1 -2 42 2 -1 43 3 -2 44 4 -1 5 37 2 6 38 2 45 7 -2 46 8 -1 47 9 -1 48 10 -2 11 39 2 12 40 2 49 13 -1 50 14 -2 15 19 1 15 21 1 16 20 1 16 22 1 17 18 1 17 35 1 18 36 1 19 45 1 20 46 1 21 47 1 22 48 1 23 27 1 23 43 1 24 28 1 24 44 1 25 29 1 25 41 1 26 30 1 26 42 1 27 49 1 28 50 1 29 51 1 30 52 1 31 37 1 51 31 -2 32 38 1 52 32 -1 33 49 1 33 51 1 34 50 1 34 52 1 35 39 1 36 40 1 49 37 -2 50 38 -1 45 39 -1 46 40 -2 41 45 1 41 47 1 42 46 1 42 48 1 43 47 1 43 51 1 44 48 1 44 52 1', 'C42H64N2O4', 660.492, 'P', 'cpb04_1117_3a', 3117, '', '', '1', 1, NULL, NULL),
(12094, 'Bis(isosteviol) Ethylenediamide', '', 'Terpenoids', 'Diterpenoids', 'Beyeranes', '[H][C@:5]23[CH2:6][CH2:7][C@@:8]18[CH2:15][C:16](=O)[C@@:13]([CH3:17])([CH2:12][CH2:11][C@@:9]1([H])[C@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@@:4]3([CH3:18])[C:19](=O)N[CH2:201][CH2:202]N[C:119](=O)[C@:104]4([CH3:118])[CH2:103][CH2:102][CH2:101][C@:110]6([CH3:120])[C@:105]4([H])[CH2:106][CH2:107][C@@:108]57[CH2:115][C:116](=O)[C@@:113]([CH3:117])([CH2:112][CH2:111][C@:109]56[H])[CH2:114]7)[CH2:14]8', '[H][C@]23CC[C@@]18CC(=O)[C@@](C)(CC[C@@]1([H])[C@]2(C)CCC[C@@]3(C)C(=O)NCCNC(=O)[C@]4(C)CCC[C@]6(C)[C@]4([H])CC[C@@]57CC(=O)[C@@](C)(CC[C@]56[H])C7)C8', '[H][C@:58]23[CH2:23][CH2:42][C@@:40]18[CH2:49][C:221](=O)[C@@:49]([CH3:20])([CH2:38][CH2:21][C@@:55]1([H])[C@:38]2([CH3:14])[CH2:40][CH2:20][CH2:38][C@@:44]3([CH3:30])[C:178](=O)N[CH2:41][CH2:41]N[C:178](=O)[C@:44]4([CH3:30])[CH2:38][CH2:20][CH2:40][C@:38]6([CH3:14])[C@:58]4([H])[CH2:23][CH2:42][C@@:40]57[CH2:49][C:221](=O)[C@@:49]([CH3:20])([CH2:38][CH2:21][C@:55]56[H])[CH2:54]7)[CH2:54]8', '52 59 H 21.81 -12.68 H 10.72 -12.68 H 22.96 -10.58 H 9.47 -10.58 C:17 25.27 -7.00 C:117 6.89 -6.54 C:18 21.55 -13.41 C:118 11.01 -13.50 C:20 21.81 -9.02 C:120 10.72 -8.75 O 27.69 -9.02 O 4.53 -8.81 O 20.01 -14.61 O 12.05 -14.52 C:2 19.51 -10.37 C:102 13.31 -10.21 C:201 17.16 -13.50 C:202 15.96 -12.88 C:3 19.51 -11.74 C:103 13.31 -11.73 C:1 20.65 -9.68 C:101 12.05 -9.49 C:12 24.13 -7.67 C:112 8.20 -7.28 C:11 22.96 -8.35 C:111 9.47 -8.02 C:6 22.96 -12.46 C:106 9.47 -12.46 C:7 24.13 -11.74 C:107 8.20 -11.74 C:15 25.63 -10.58 C:115 6.70 -10.58 C:14 25.27 -9.68 C:114 6.89 -9.49 N 18.37 -12.77 N 14.61 -13.87 C:16 26.39 -9.30 C:116 5.90 -9.10 C:19 19.68 -13.32 C:119 13.09 -13.50 C:13 25.27 -8.35 C:113 6.89 -8.02 C:5 21.81 -11.73 C:105 10.72 -11.73 C:9 22.96 -9.68 C:109 9.47 -9.49 C:4 20.86 -12.46 C:104 12.05 -12.35 C:8 24.13 -10.37 C:108 8.20 -10.21 C:10 21.81 -10.37 C:110 10.72 -10.21 43 1 -1 44 2 -2 45 3 -1 46 4 -2 41 5 -1 42 6 -2 47 7 -1 48 8 -2 51 9 -2 52 10 -1 11 37 2 12 38 2 13 39 2 14 40 2 15 19 1 15 21 1 16 20 1 16 22 1 17 18 1 17 35 1 18 36 1 19 47 1 20 48 1 21 51 1 22 52 1 23 25 1 23 41 1 24 26 1 24 42 1 25 45 1 26 46 1 27 29 1 27 43 1 28 30 1 28 44 1 29 49 1 30 50 1 31 37 1 49 31 -2 32 38 1 50 32 -1 33 41 1 33 49 1 34 42 1 34 50 1 35 39 1 36 40 1 41 37 -2 42 38 -1 47 39 -2 48 40 -1 43 47 1 43 51 1 44 48 1 44 52 1 45 49 1 45 51 1 46 50 1 46 52 1', '52 59 H 21.81 -12.68 H 10.72 -12.68 H 22.96 -10.58 H 9.47 -10.58 C 25.27 -7.00 C 6.89 -6.54 C 21.55 -13.41 C 11.01 -13.50 C 21.81 -9.02 C 10.72 -8.75 O 27.69 -9.02 O 4.53 -8.81 O 20.01 -14.61 O 12.05 -14.52 C 19.51 -10.37 C 13.31 -10.21 C 17.16 -13.50 C 15.96 -12.88 C 19.51 -11.74 C 13.31 -11.73 C 20.65 -9.68 C 12.05 -9.49 C 24.13 -7.67 C 8.20 -7.28 C 22.96 -8.35 C 9.47 -8.02 C 22.96 -12.46 C 9.47 -12.46 C 24.13 -11.74 C 8.20 -11.74 C 25.63 -10.58 C 6.70 -10.58 C 25.27 -9.68 C 6.89 -9.49 N 18.37 -12.77 N 14.61 -13.87 C 26.39 -9.30 C 5.90 -9.10 C 19.68 -13.32 C 13.09 -13.50 C 25.27 -8.35 C 6.89 -8.02 C 21.81 -11.73 C 10.72 -11.73 C 22.96 -9.68 C 9.47 -9.49 C 20.86 -12.46 C 12.05 -12.35 C 24.13 -10.37 C 8.20 -10.21 C 21.81 -10.37 C 10.72 -10.21 43 1 -1 44 2 -2 45 3 -1 46 4 -2 41 5 -1 42 6 -2 47 7 -1 48 8 -2 51 9 -2 52 10 -1 11 37 2 12 38 2 13 39 2 14 40 2 15 19 1 15 21 1 16 20 1 16 22 1 17 18 1 17 35 1 18 36 1 19 47 1 20 48 1 21 51 1 22 52 1 23 25 1 23 41 1 24 26 1 24 42 1 25 45 1 26 46 1 27 29 1 27 43 1 28 30 1 28 44 1 29 49 1 30 50 1 31 37 1 49 31 -2 32 38 1 50 32 -1 33 41 1 33 49 1 34 42 1 34 50 1 35 39 1 36 40 1 41 37 -2 42 38 -1 47 39 -2 48 40 -1 43 47 1 43 51 1 44 48 1 44 52 1 45 49 1 45 51 1 46 50 1 46 52 1', '52 59 H 21.81 -12.68 H 10.72 -12.68 H 22.96 -10.58 H 9.47 -10.58 C:20 25.27 -7.00 C:20 6.89 -6.54 C:30 21.55 -13.41 C:30 11.01 -13.50 C:14 21.81 -9.02 C:14 10.72 -8.75 O 27.69 -9.02 O 4.53 -8.81 O 20.01 -14.61 O 12.05 -14.52 C:20 19.51 -10.37 C:20 13.31 -10.21 C:41 17.16 -13.50 C:41 15.96 -12.88 C:38 19.51 -11.74 C:38 13.31 -11.73 C:40 20.65 -9.68 C:40 12.05 -9.49 C:38 24.13 -7.67 C:38 8.20 -7.28 C:21 22.96 -8.35 C:21 9.47 -8.02 C:23 22.96 -12.46 C:23 9.47 -12.46 C:42 24.13 -11.74 C:42 8.20 -11.74 C:49 25.63 -10.58 C:49 6.70 -10.58 C:54 25.27 -9.68 C:54 6.89 -9.49 N 18.37 -12.77 N 14.61 -13.87 C:221 26.39 -9.30 C:221 5.90 -9.10 C:178 19.68 -13.32 C:178 13.09 -13.50 C:49 25.27 -8.35 C:49 6.89 -8.02 C:58 21.81 -11.73 C:58 10.72 -11.73 C:55 22.96 -9.68 C:55 9.47 -9.49 C:44 20.86 -12.46 C:44 12.05 -12.35 C:40 24.13 -10.37 C:40 8.20 -10.21 C:38 21.81 -10.37 C:38 10.72 -10.21 43 1 -1 44 2 -2 45 3 -1 46 4 -2 41 5 -1 42 6 -2 47 7 -1 48 8 -2 51 9 -2 52 10 -1 11 37 2 12 38 2 13 39 2 14 40 2 15 19 1 15 21 1 16 20 1 16 22 1 17 18 1 17 35 1 18 36 1 19 47 1 20 48 1 21 51 1 22 52 1 23 25 1 23 41 1 24 26 1 24 42 1 25 45 1 26 46 1 27 29 1 27 43 1 28 30 1 28 44 1 29 49 1 30 50 1 31 37 1 49 31 -2 32 38 1 50 32 -1 33 41 1 33 49 1 34 42 1 34 50 1 35 39 1 36 40 1 41 37 -2 42 38 -1 47 39 -2 48 40 -1 43 47 1 43 51 1 44 48 1 44 52 1 45 49 1 45 51 1 46 50 1 46 52 1', 'C42H64N2O4', 660.492, 'P', 'cpb04_1117_4a', 3117, '', '', '1', 1, NULL, NULL),
(12095, 'Rubescensin N', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@@:9]12[CH2:11][CH2:12][C@@H:13]4[C:16](=[CH2:17])[C@@H:15](O)[C@:8]1([C:7](=O)[C@@H:6](O)[C@@:5]3([H])[C:10]2=[CH:1][CH2:2][CH2:3][C@:4]3([CH3:19])[CH3:18])[C@@H:14]4O', '[H][C@@]12CC[C@@H]4C(=C)[C@@H](O)[C@]1(C(=O)[C@@H](O)[C@@]3([H])C2=CCC[C@]3(C)C)[C@@H]4O', '[H][C@@:44]12[CH2:20][CH2:32][C@@H:51]4[C:158](=[CH2:108])[C@@H:73](O)[C@:64]1([C:211](=O)[C@@H:77](O)[C@@:56]3([H])[C:136]2=[CH:123][CH2:23][CH2:38][C@:33]3([CH3:22])[CH3:32])[C@@H:78]4O', '25 28 H 15.52 -10.53 H 14.28 -12.65 C:17 20.47 -8.79 C:19 12.02 -13.32 C:18 14.00 -13.41 O 17.95 -12.37 O 15.52 -13.77 O 18.86 -11.82 O 19.15 -10.25 C:1 13.03 -9.54 C:2 11.82 -10.25 C:12 16.72 -7.41 C:3 11.82 -11.64 C:11 15.52 -8.12 C:16 19.09 -9.12 C:7 16.72 -11.64 C:10 14.28 -10.25 C:6 15.52 -12.37 C:15 18.29 -10.53 C:14 17.95 -9.54 C:13 17.95 -8.12 C:4 13.03 -12.37 C:9 15.52 -9.54 C:5 14.28 -11.64 C:8 16.72 -10.25 23 1 -1 24 2 -1 3 15 2 22 4 -2 22 5 -1 6 16 2 18 7 -1 19 8 -1 20 9 -1 10 11 1 10 17 2 11 13 1 12 14 1 12 21 1 13 22 1 14 23 1 15 19 1 15 21 1 16 18 1 16 25 1 17 23 1 17 24 1 18 24 1 19 25 1 21 20 -2 25 20 -2 22 24 1 23 25 1', '25 28 H 15.52 -10.53 H 14.28 -12.65 C 20.47 -8.79 C 12.02 -13.32 C 14.00 -13.41 O 17.95 -12.37 O 15.52 -13.77 O 18.86 -11.82 O 19.15 -10.25 C 13.03 -9.54 C 11.82 -10.25 C 16.72 -7.41 C 11.82 -11.64 C 15.52 -8.12 C 19.09 -9.12 C 16.72 -11.64 C 14.28 -10.25 C 15.52 -12.37 C 18.29 -10.53 C 17.95 -9.54 C 17.95 -8.12 C 13.03 -12.37 C 15.52 -9.54 C 14.28 -11.64 C 16.72 -10.25 23 1 -1 24 2 -1 3 15 2 22 4 -2 22 5 -1 6 16 2 18 7 -1 19 8 -1 20 9 -1 10 11 1 10 17 2 11 13 1 12 14 1 12 21 1 13 22 1 14 23 1 15 19 1 15 21 1 16 18 1 16 25 1 17 23 1 17 24 1 18 24 1 19 25 1 21 20 -2 25 20 -2 22 24 1 23 25 1', '25 28 H 15.52 -10.53 H 14.28 -12.65 C:108 20.47 -8.79 C:22 12.02 -13.32 C:32 14.00 -13.41 O 17.95 -12.37 O 15.52 -13.77 O 18.86 -11.82 O 19.15 -10.25 C:123 13.03 -9.54 C:23 11.82 -10.25 C:32 16.72 -7.41 C:38 11.82 -11.64 C:20 15.52 -8.12 C:158 19.09 -9.12 C:211 16.72 -11.64 C:136 14.28 -10.25 C:77 15.52 -12.37 C:73 18.29 -10.53 C:78 17.95 -9.54 C:51 17.95 -8.12 C:33 13.03 -12.37 C:44 15.52 -9.54 C:56 14.28 -11.64 C:64 16.72 -10.25 23 1 -1 24 2 -1 3 15 2 22 4 -2 22 5 -1 6 16 2 18 7 -1 19 8 -1 20 9 -1 10 11 1 10 17 2 11 13 1 12 14 1 12 21 1 13 22 1 14 23 1 15 19 1 15 21 1 16 18 1 16 25 1 17 23 1 17 24 1 18 24 1 19 25 1 21 20 -2 25 20 -2 22 24 1 23 25 1', 'C19H26O4', 318.217, 'P', 'hca03_773_1', 3118, '', '', '1', 1, NULL, NULL),
(12096, 'Rubescensin O', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@@:9]13[CH2:11][CH2:12][C@@H:13]2[C:16](=[CH2:17])[C@@H:15](O)[C@@:8]1([C@@H:14]2O)[C@@:7]5(O)O[CH:20](O[CH3:20001])[C@:10]34[C@@H:1](O)[CH2:2][CH2:3][C@@:4]([CH3:18])([CH3:19])[C@@:5]4([H])[C@@H:6]5O', '[H][C@@]13CC[C@@H]2C(=C)[C@@H](O)[C@@]1([C@@H]2O)[C@@]5(O)OC(OC)[C@]34[C@@H](O)CC[C@@](C)(C)[C@@]4([H])[C@@H]5O', '[H][C@@:48]13[CH2:20][CH2:34][C@@H:46]2[C:161](=[CH2:109])[C@@H:73](O)[C@@:54]1([C@@H:76]2O)[C@@:101]5(O)O[CH:101](O[CH3:55])[C@:44]34[C@@H:74](O)[CH2:31][CH2:41][C@@:33]([CH3:36])([CH3:23])[C@@:57]4([H])[C@@H:74]5O', '30 34 H 15.53 -10.83 H 14.32 -12.89 C:17 20.36 -9.12 C:20001 15.53 -7.13 C:18 14.05 -13.63 C:19 12.13 -13.55 O 13.11 -8.49 O 18.78 -12.08 O 19.07 -10.54 O 15.53 -13.99 O 17.89 -12.62 C:2 11.93 -10.54 C:12 16.70 -7.81 C:3 11.93 -11.91 C:11 15.53 -8.49 O 14.32 -7.81 O 15.40 -11.50 C:16 19.01 -9.44 C:1 13.11 -9.85 C:15 18.22 -10.83 C:14 17.89 -9.85 C:13 17.89 -8.49 C:6 15.53 -12.62 C:20 14.32 -9.18 C:4 13.11 -12.62 C:9 15.53 -9.85 C:5 14.32 -11.91 C:7 16.70 -11.91 C:8 16.70 -10.54 C:10 14.32 -10.54 26 1 -1 27 2 -1 3 18 2 4 16 1 25 5 -1 25 6 -2 19 7 -2 20 8 -1 21 9 -1 23 10 -1 28 11 -1 12 14 1 12 19 1 13 15 1 13 22 1 14 25 1 15 26 1 16 24 1 17 24 1 17 28 1 18 20 1 18 22 1 19 30 1 20 29 1 22 21 -2 29 21 -2 23 27 1 23 28 1 30 24 -2 25 27 1 26 29 1 26 30 1 27 30 1 28 29 1', '30 34 H 15.53 -10.83 H 14.32 -12.89 C 20.36 -9.12 C 15.53 -7.13 C 14.05 -13.63 C 12.13 -13.55 O 13.11 -8.49 O 18.78 -12.08 O 19.07 -10.54 O 15.53 -13.99 O 17.89 -12.62 C 11.93 -10.54 C 16.70 -7.81 C 11.93 -11.91 C 15.53 -8.49 O 14.32 -7.81 O 15.40 -11.50 C 19.01 -9.44 C 13.11 -9.85 C 18.22 -10.83 C 17.89 -9.85 C 17.89 -8.49 C 15.53 -12.62 C 14.32 -9.18 C 13.11 -12.62 C 15.53 -9.85 C 14.32 -11.91 C 16.70 -11.91 C 16.70 -10.54 C 14.32 -10.54 26 1 -1 27 2 -1 3 18 2 4 16 1 25 5 -1 25 6 -2 19 7 -2 20 8 -1 21 9 -1 23 10 -1 28 11 -1 12 14 1 12 19 1 13 15 1 13 22 1 14 25 1 15 26 1 16 24 1 17 24 1 17 28 1 18 20 1 18 22 1 19 30 1 20 29 1 22 21 -2 29 21 -2 23 27 1 23 28 1 30 24 -2 25 27 1 26 29 1 26 30 1 27 30 1 28 29 1', '30 34 H 15.53 -10.83 H 14.32 -12.89 C:109 20.36 -9.12 C:55 15.53 -7.13 C:36 14.05 -13.63 C:23 12.13 -13.55 O 13.11 -8.49 O 18.78 -12.08 O 19.07 -10.54 O 15.53 -13.99 O 17.89 -12.62 C:31 11.93 -10.54 C:34 16.70 -7.81 C:41 11.93 -11.91 C:20 15.53 -8.49 O 14.32 -7.81 O 15.40 -11.50 C:161 19.01 -9.44 C:74 13.11 -9.85 C:73 18.22 -10.83 C:76 17.89 -9.85 C:46 17.89 -8.49 C:74 15.53 -12.62 C:101 14.32 -9.18 C:33 13.11 -12.62 C:48 15.53 -9.85 C:57 14.32 -11.91 C:101 16.70 -11.91 C:54 16.70 -10.54 C:44 14.32 -10.54 26 1 -1 27 2 -1 3 18 2 4 16 1 25 5 -1 25 6 -2 19 7 -2 20 8 -1 21 9 -1 23 10 -1 28 11 -1 12 14 1 12 19 1 13 15 1 13 22 1 14 25 1 15 26 1 16 24 1 17 24 1 17 28 1 18 20 1 18 22 1 19 30 1 20 29 1 22 21 -2 29 21 -2 23 27 1 23 28 1 30 24 -2 25 27 1 26 29 1 26 30 1 27 30 1 28 29 1', 'C21H32O7', 396.236, 'P', 'hca03_773_2', 3118, '', '', '1', 1, NULL, NULL),
(12097, '', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@@:9]13[CH2:11][CH2:12][C@@H:13]2[C:16](=[CH2:17])[C@@H:15](O)[C@@:8]1([C@@H:14]2O)[C@@:7]5(O)O[C:20](=O)[C@:10]34[C@@H:1](O)[CH2:2][CH2:3][C@:4]([CH3:19])([CH3:18])[C@@:5]4([H])[C@@H:6]5O', '[H][C@@]13CC[C@@H]2C(=C)[C@@H](O)[C@@]1([C@@H]2O)[C@@]5(O)OC(=O)[C@]34[C@@H](O)CC[C@](C)(C)[C@@]4([H])[C@@H]5O', '[H][C@@:45]13[CH2:21][CH2:31][C@@H:46]2[C:160](=[CH2:110])[C@@H:73](O)[C@@:54]1([C@@H:75]2O)[C@@:109]5(O)O[C:176](=O)[C@:49]34[C@@H:74](O)[CH2:33][CH2:39][C@:34]([CH3:21])([CH3:31])[C@@:55]4([H])[C@@H:72]5O', '29 33 H 15.50 -10.53 H 14.29 -12.59 C:17 20.34 -8.83 C:19 12.10 -13.25 C:18 14.02 -13.33 O 14.29 -7.52 O 13.08 -8.20 O 18.76 -11.78 O 19.05 -10.24 O 15.50 -13.69 O 17.87 -12.32 C:2 11.90 -10.24 C:12 16.67 -7.52 C:3 11.90 -11.61 C:11 15.50 -8.20 O 15.37 -11.20 C:16 18.99 -9.14 C:20 14.29 -8.89 C:1 13.08 -9.55 C:13 17.87 -8.20 C:15 18.20 -10.53 C:14 17.87 -9.55 C:6 15.50 -12.32 C:4 13.08 -12.32 C:9 15.50 -9.55 C:5 14.29 -11.61 C:7 16.67 -11.61 C:10 14.29 -10.24 C:8 16.67 -10.24 25 1 -1 26 2 -1 3 17 2 24 4 -2 24 5 -1 6 18 2 19 7 -2 21 8 -1 22 9 -1 23 10 -1 27 11 -1 12 14 1 12 19 1 13 15 1 13 20 1 14 24 1 15 25 1 16 18 1 16 27 1 17 20 1 17 21 1 28 18 -2 19 28 1 20 22 -2 21 29 1 29 22 -2 23 26 1 23 27 1 24 26 1 25 28 1 25 29 1 26 28 1 27 29 1', '29 33 H 15.50 -10.53 H 14.29 -12.59 C 20.34 -8.83 C 12.10 -13.25 C 14.02 -13.33 O 14.29 -7.52 O 13.08 -8.20 O 18.76 -11.78 O 19.05 -10.24 O 15.50 -13.69 O 17.87 -12.32 C 11.90 -10.24 C 16.67 -7.52 C 11.90 -11.61 C 15.50 -8.20 O 15.37 -11.20 C 18.99 -9.14 C 14.29 -8.89 C 13.08 -9.55 C 17.87 -8.20 C 18.20 -10.53 C 17.87 -9.55 C 15.50 -12.32 C 13.08 -12.32 C 15.50 -9.55 C 14.29 -11.61 C 16.67 -11.61 C 14.29 -10.24 C 16.67 -10.24 25 1 -1 26 2 -1 3 17 2 24 4 -2 24 5 -1 6 18 2 19 7 -2 21 8 -1 22 9 -1 23 10 -1 27 11 -1 12 14 1 12 19 1 13 15 1 13 20 1 14 24 1 15 25 1 16 18 1 16 27 1 17 20 1 17 21 1 28 18 -2 19 28 1 20 22 -2 21 29 1 29 22 -2 23 26 1 23 27 1 24 26 1 25 28 1 25 29 1 26 28 1 27 29 1', '29 33 H 15.50 -10.53 H 14.29 -12.59 C:110 20.34 -8.83 C:21 12.10 -13.25 C:31 14.02 -13.33 O 14.29 -7.52 O 13.08 -8.20 O 18.76 -11.78 O 19.05 -10.24 O 15.50 -13.69 O 17.87 -12.32 C:33 11.90 -10.24 C:31 16.67 -7.52 C:39 11.90 -11.61 C:21 15.50 -8.20 O 15.37 -11.20 C:160 18.99 -9.14 C:176 14.29 -8.89 C:74 13.08 -9.55 C:46 17.87 -8.20 C:73 18.20 -10.53 C:75 17.87 -9.55 C:72 15.50 -12.32 C:34 13.08 -12.32 C:45 15.50 -9.55 C:55 14.29 -11.61 C:109 16.67 -11.61 C:49 14.29 -10.24 C:54 16.67 -10.24 25 1 -1 26 2 -1 3 17 2 24 4 -2 24 5 -1 6 18 2 19 7 -2 21 8 -1 22 9 -1 23 10 -1 27 11 -1 12 14 1 12 19 1 13 15 1 13 20 1 14 24 1 15 25 1 16 18 1 16 27 1 17 20 1 17 21 1 28 18 -2 19 28 1 20 22 -2 21 29 1 29 22 -2 23 26 1 23 27 1 24 26 1 25 28 1 25 29 1 26 28 1 27 29 1', 'C20H28O7', 380.226, 'P', 'hca03_773_3', 3118, '', '', '1', 1, NULL, NULL),
(12098, 'Serrin A', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:1]14[CH2:2][CH2:3][C@@:4]([CH3:18])([CH3:19])[C@@:5]2([H])[C@H:6](O[CH2:6001][CH3:6002])O[C@@H:20](O)[C@@:10]12[C@:9]3([H])[CH2:11][CH2:12][C@@H:13]5[CH2:14][C@@:8]3([C:7](=O)O4)[C:15](=O)[C:16]5=[CH2:17]', '[H][C@]14CC[C@@](C)(C)[C@@]2([H])[C@H](OCC)O[C@@H](O)[C@@]12[C@]3([H])CC[C@@H]5C[C@@]3(C(=O)O4)C(=O)C5=C', '[H][C@:76]14[CH2:24][CH2:38][C@@:31]([CH3:33])([CH3:24])[C@@:55]2([H])[C@H:104](O[CH2:62][CH3:16])O[C@@H:101](O)[C@@:51]12[C@:38]3([H])[CH2:21][CH2:30][C@@H:33]5[CH2:35][C@@:56]3([C:173](=O)O4)[C:198](=O)[C:153]5=[CH2:115]', '31 35 H 13.14 -8.88 H 17.68 -8.88 H 15.39 -12.40 C:17 19.44 -5.26 C:6002 16.06 -15.88 C:18 15.27 -13.03 C:19 12.91 -13.03 O 15.39 -5.66 O 16.44 -5.26 O 18.02 -10.73 C:6001 15.78 -14.50 C:12 19.12 -9.27 C:11 17.88 -10.00 C:3 12.82 -11.44 C:2 12.82 -10.00 C:14 17.88 -7.09 O 16.88 -13.56 O 17.62 -11.74 O 14.08 -7.82 C:16 18.63 -6.48 C:7 15.39 -7.09 C:15 17.20 -6.48 C:13 19.12 -7.82 C:20 16.60 -10.73 C:6 16.60 -12.17 C:4 14.08 -12.17 C:1 14.08 -9.27 C:9 16.60 -9.27 C:5 15.39 -11.44 C:8 16.60 -7.82 C:10 15.39 -10.00 27 1 -1 28 2 -2 29 3 -1 4 20 2 5 11 1 26 6 -1 26 7 -2 8 21 2 9 22 2 24 10 -2 11 17 1 12 13 1 12 23 1 13 28 1 14 15 1 14 26 1 15 27 1 16 23 1 16 30 1 25 17 -1 18 24 1 18 25 1 19 21 1 19 27 1 20 22 1 23 20 -2 21 30 1 30 22 -2 31 24 -2 25 29 1 26 29 1 27 31 1 28 30 1 28 31 1 29 31 1', '31 35 H 13.14 -8.88 H 17.68 -8.88 H 15.39 -12.40 C 19.44 -5.26 C 16.06 -15.88 C 15.27 -13.03 C 12.91 -13.03 O 15.39 -5.66 O 16.44 -5.26 O 18.02 -10.73 C 15.78 -14.50 C 19.12 -9.27 C 17.88 -10.00 C 12.82 -11.44 C 12.82 -10.00 C 17.88 -7.09 O 16.88 -13.56 O 17.62 -11.74 O 14.08 -7.82 C 18.63 -6.48 C 15.39 -7.09 C 17.20 -6.48 C 19.12 -7.82 C 16.60 -10.73 C 16.60 -12.17 C 14.08 -12.17 C 14.08 -9.27 C 16.60 -9.27 C 15.39 -11.44 C 16.60 -7.82 C 15.39 -10.00 27 1 -1 28 2 -2 29 3 -1 4 20 2 5 11 1 26 6 -1 26 7 -2 8 21 2 9 22 2 24 10 -2 11 17 1 12 13 1 12 23 1 13 28 1 14 15 1 14 26 1 15 27 1 16 23 1 16 30 1 25 17 -1 18 24 1 18 25 1 19 21 1 19 27 1 20 22 1 23 20 -2 21 30 1 30 22 -2 31 24 -2 25 29 1 26 29 1 27 31 1 28 30 1 28 31 1 29 31 1', '31 35 H 13.14 -8.88 H 17.68 -8.88 H 15.39 -12.40 C:115 19.44 -5.26 C:16 16.06 -15.88 C:33 15.27 -13.03 C:24 12.91 -13.03 O 15.39 -5.66 O 16.44 -5.26 O 18.02 -10.73 C:62 15.78 -14.50 C:30 19.12 -9.27 C:21 17.88 -10.00 C:38 12.82 -11.44 C:24 12.82 -10.00 C:35 17.88 -7.09 O 16.88 -13.56 O 17.62 -11.74 O 14.08 -7.82 C:153 18.63 -6.48 C:173 15.39 -7.09 C:198 17.20 -6.48 C:33 19.12 -7.82 C:101 16.60 -10.73 C:104 16.60 -12.17 C:31 14.08 -12.17 C:76 14.08 -9.27 C:38 16.60 -9.27 C:55 15.39 -11.44 C:56 16.60 -7.82 C:51 15.39 -10.00 27 1 -1 28 2 -2 29 3 -1 4 20 2 5 11 1 26 6 -1 26 7 -2 8 21 2 9 22 2 24 10 -2 11 17 1 12 13 1 12 23 1 13 28 1 14 15 1 14 26 1 15 27 1 16 23 1 16 30 1 25 17 -1 18 24 1 18 25 1 19 21 1 19 27 1 20 22 1 23 20 -2 21 30 1 30 22 -2 31 24 -2 25 29 1 26 29 1 27 31 1 28 30 1 28 31 1 29 31 1', 'C22H30O6', 390.256, 'P', 'hca04_3160_1', 3119, '', '', '1', 1, NULL, NULL),
(12099, 'Serrin A', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:1]14[CH2:2][CH2:3][C@:4]([CH3:19])([CH3:18])[C@@:5]2([H])[C@H:6](O[CH2:6001][CH3:6002])O[C@H:20](O)[C@@:10]12[C@:9]3([H])[CH2:11][CH2:12][C@@H:13]5[CH2:14][C@@:8]3([C:7](=O)O4)[C:15](=O)[C:16]5=[CH2:17]', '[H][C@]14CC[C@](C)(C)[C@@]2([H])[C@H](OCC)O[C@H](O)[C@@]12[C@]3([H])CC[C@@H]5C[C@@]3(C(=O)O4)C(=O)C5=C', '[H][C@:77]14[CH2:25][CH2:38][C@:31]([CH3:21])([CH3:33])[C@@:54]2([H])[C@H:106](O[CH2:63][CH3:16])O[C@H:105](O)[C@@:52]12[C@:38]3([H])[CH2:19][CH2:31][C@@H:33]5[CH2:35][C@@:57]3([C:172](=O)O4)[C:201](=O)[C:152]5=[CH2:118]', '31 35 H 13.12 -8.92 H 17.65 -8.92 H 15.36 -12.44 C:17 19.41 -5.30 C:6002 16.03 -15.91 C:19 12.89 -13.06 C:18 15.24 -13.06 O 15.36 -5.70 O 16.41 -5.30 O 17.99 -10.77 C:6001 15.75 -14.53 C:12 19.09 -9.31 C:11 17.85 -10.04 C:3 12.81 -11.48 C:2 12.81 -10.04 C:14 17.85 -7.13 O 16.85 -13.59 O 17.59 -11.78 O 14.05 -7.86 C:16 18.60 -6.52 C:7 15.36 -7.13 C:15 17.17 -6.52 C:13 19.09 -7.86 C:20 16.57 -10.77 C:6 16.57 -12.21 C:4 14.05 -12.21 C:1 14.05 -9.31 C:9 16.57 -9.31 C:5 15.36 -11.48 C:8 16.57 -7.86 C:10 15.36 -10.04 27 1 -1 28 2 -2 29 3 -1 4 20 2 5 11 1 26 6 -2 26 7 -1 8 21 2 9 22 2 24 10 -1 11 17 1 12 13 1 12 23 1 13 28 1 14 15 1 14 26 1 15 27 1 16 23 1 16 30 1 25 17 -1 18 24 1 18 25 1 19 21 1 19 27 1 20 22 1 23 20 -2 21 30 1 30 22 -2 31 24 -2 25 29 1 26 29 1 27 31 1 28 30 1 28 31 1 29 31 1', '31 35 H 13.12 -8.92 H 17.65 -8.92 H 15.36 -12.44 C 19.41 -5.30 C 16.03 -15.91 C 12.89 -13.06 C 15.24 -13.06 O 15.36 -5.70 O 16.41 -5.30 O 17.99 -10.77 C 15.75 -14.53 C 19.09 -9.31 C 17.85 -10.04 C 12.81 -11.48 C 12.81 -10.04 C 17.85 -7.13 O 16.85 -13.59 O 17.59 -11.78 O 14.05 -7.86 C 18.60 -6.52 C 15.36 -7.13 C 17.17 -6.52 C 19.09 -7.86 C 16.57 -10.77 C 16.57 -12.21 C 14.05 -12.21 C 14.05 -9.31 C 16.57 -9.31 C 15.36 -11.48 C 16.57 -7.86 C 15.36 -10.04 27 1 -1 28 2 -2 29 3 -1 4 20 2 5 11 1 26 6 -2 26 7 -1 8 21 2 9 22 2 24 10 -1 11 17 1 12 13 1 12 23 1 13 28 1 14 15 1 14 26 1 15 27 1 16 23 1 16 30 1 25 17 -1 18 24 1 18 25 1 19 21 1 19 27 1 20 22 1 23 20 -2 21 30 1 30 22 -2 31 24 -2 25 29 1 26 29 1 27 31 1 28 30 1 28 31 1 29 31 1', '31 35 H 13.12 -8.92 H 17.65 -8.92 H 15.36 -12.44 C:118 19.41 -5.30 C:16 16.03 -15.91 C:21 12.89 -13.06 C:33 15.24 -13.06 O 15.36 -5.70 O 16.41 -5.30 O 17.99 -10.77 C:63 15.75 -14.53 C:31 19.09 -9.31 C:19 17.85 -10.04 C:38 12.81 -11.48 C:25 12.81 -10.04 C:35 17.85 -7.13 O 16.85 -13.59 O 17.59 -11.78 O 14.05 -7.86 C:152 18.60 -6.52 C:172 15.36 -7.13 C:201 17.17 -6.52 C:33 19.09 -7.86 C:105 16.57 -10.77 C:106 16.57 -12.21 C:31 14.05 -12.21 C:77 14.05 -9.31 C:38 16.57 -9.31 C:54 15.36 -11.48 C:57 16.57 -7.86 C:52 15.36 -10.04 27 1 -1 28 2 -2 29 3 -1 4 20 2 5 11 1 26 6 -2 26 7 -1 8 21 2 9 22 2 24 10 -1 11 17 1 12 13 1 12 23 1 13 28 1 14 15 1 14 26 1 15 27 1 16 23 1 16 30 1 25 17 -1 18 24 1 18 25 1 19 21 1 19 27 1 20 22 1 23 20 -2 21 30 1 30 22 -2 31 24 -2 25 29 1 26 29 1 27 31 1 28 30 1 28 31 1 29 31 1', 'C22H30O6', 390.256, 'P', 'hca04_3160_1a', 3119, '', '', '1', 1, NULL, NULL),
(12100, 'Serrin B', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:1]14[CH2:2][CH2:3][C@:4]([CH3:19])([CH3:18])[C@@:5]2([H])[C@H:6](O[CH3:6001])O[C@@H:20](O)[C@@:10]12[C@:9]3([H])[CH2:11][CH2:12][C@@H:13]5[CH2:14][C@@:8]3([C:7](=O)O4)[C:15](=O)[C:16]5=[CH2:17]', '[H][C@]14CC[C@](C)(C)[C@@]2([H])[C@H](OC)O[C@@H](O)[C@@]12[C@]3([H])CC[C@@H]5C[C@@]3(C(=O)O4)C(=O)C5=C', '[H][C@:76]14[CH2:24][CH2:38][C@:32]([CH3:24])([CH3:33])[C@@:54]2([H])[C@H:106](O[CH3:55])O[C@@H:101](O)[C@@:52]12[C@:45]3([H])[CH2:21][CH2:30][C@@H:35]5[CH2:33][C@@:56]3([C:172](=O)O4)[C:198](=O)[C:153]5=[CH2:116]', '30 34 H 13.12 -9.59 H 17.66 -9.59 H 15.37 -13.11 C:17 19.42 -5.97 C:6001 15.76 -15.20 C:19 12.89 -13.73 C:18 15.25 -13.73 O 15.37 -6.37 O 16.42 -5.97 O 18.00 -11.44 C:12 19.10 -9.98 C:11 17.86 -10.71 C:3 12.81 -12.15 C:2 12.81 -10.71 C:14 17.86 -7.80 O 16.86 -14.26 O 17.60 -12.45 O 14.05 -8.53 C:16 18.61 -7.19 C:7 15.37 -7.80 C:15 17.18 -7.19 C:13 19.10 -8.53 C:20 16.58 -11.44 C:6 16.58 -12.88 C:4 14.05 -12.88 C:1 14.05 -9.98 C:9 16.58 -9.98 C:5 15.37 -12.15 C:8 16.58 -8.53 C:10 15.37 -10.71 26 1 -1 27 2 -2 28 3 -1 4 19 2 5 16 1 25 6 -2 25 7 -1 8 20 2 9 21 2 23 10 -2 11 12 1 11 22 1 12 27 1 13 14 1 13 25 1 14 26 1 15 22 1 15 29 1 24 16 -1 17 23 1 17 24 1 18 20 1 18 26 1 19 21 1 22 19 -2 20 29 1 29 21 -2 30 23 -2 24 28 1 25 28 1 26 30 1 27 29 1 27 30 1 28 30 1', '30 34 H 13.12 -9.59 H 17.66 -9.59 H 15.37 -13.11 C 19.42 -5.97 C 15.76 -15.20 C 12.89 -13.73 C 15.25 -13.73 O 15.37 -6.37 O 16.42 -5.97 O 18.00 -11.44 C 19.10 -9.98 C 17.86 -10.71 C 12.81 -12.15 C 12.81 -10.71 C 17.86 -7.80 O 16.86 -14.26 O 17.60 -12.45 O 14.05 -8.53 C 18.61 -7.19 C 15.37 -7.80 C 17.18 -7.19 C 19.10 -8.53 C 16.58 -11.44 C 16.58 -12.88 C 14.05 -12.88 C 14.05 -9.98 C 16.58 -9.98 C 15.37 -12.15 C 16.58 -8.53 C 15.37 -10.71 26 1 -1 27 2 -2 28 3 -1 4 19 2 5 16 1 25 6 -2 25 7 -1 8 20 2 9 21 2 23 10 -2 11 12 1 11 22 1 12 27 1 13 14 1 13 25 1 14 26 1 15 22 1 15 29 1 24 16 -1 17 23 1 17 24 1 18 20 1 18 26 1 19 21 1 22 19 -2 20 29 1 29 21 -2 30 23 -2 24 28 1 25 28 1 26 30 1 27 29 1 27 30 1 28 30 1', '30 34 H 13.12 -9.59 H 17.66 -9.59 H 15.37 -13.11 C:116 19.42 -5.97 C:55 15.76 -15.20 C:24 12.89 -13.73 C:33 15.25 -13.73 O 15.37 -6.37 O 16.42 -5.97 O 18.00 -11.44 C:30 19.10 -9.98 C:21 17.86 -10.71 C:38 12.81 -12.15 C:24 12.81 -10.71 C:33 17.86 -7.80 O 16.86 -14.26 O 17.60 -12.45 O 14.05 -8.53 C:153 18.61 -7.19 C:172 15.37 -7.80 C:198 17.18 -7.19 C:35 19.10 -8.53 C:101 16.58 -11.44 C:106 16.58 -12.88 C:32 14.05 -12.88 C:76 14.05 -9.98 C:45 16.58 -9.98 C:54 15.37 -12.15 C:56 16.58 -8.53 C:52 15.37 -10.71 26 1 -1 27 2 -2 28 3 -1 4 19 2 5 16 1 25 6 -2 25 7 -1 8 20 2 9 21 2 23 10 -2 11 12 1 11 22 1 12 27 1 13 14 1 13 25 1 14 26 1 15 22 1 15 29 1 24 16 -1 17 23 1 17 24 1 18 20 1 18 26 1 19 21 1 22 19 -2 20 29 1 29 21 -2 30 23 -2 24 28 1 25 28 1 26 30 1 27 29 1 27 30 1 28 30 1', 'C21H28O6', 376.245, 'P', 'hca04_3160_2', 3119, '', '', '1', 1, NULL, NULL),
(12101, 'Serrin B', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:1]14[CH2:2][CH2:3][C@@:4]([CH3:18])([CH3:19])[C@@:5]2([H])[C@H:6](O[CH3:6001])O[C@H:20](O)[C@@:10]12[C@:9]3([H])[CH2:11][CH2:12][C@@H:13]5[CH2:14][C@@:8]3([C:7](=O)O4)[C:15](=O)[C:16]5=[CH2:17]', '[H][C@]14CC[C@@](C)(C)[C@@]2([H])[C@H](OC)O[C@H](O)[C@@]12[C@]3([H])CC[C@@H]5C[C@@]3(C(=O)O4)C(=O)C5=C', '[H][C@:77]14[CH2:25][CH2:38][C@@:31]([CH3:31])([CH3:23])[C@@:55]2([H])[C@H:108](O[CH3:55])O[C@H:105](O)[C@@:55]12[C@:38]3([H])[CH2:19][CH2:30][C@@H:35]5[CH2:33][C@@:57]3([C:172](=O)O4)[C:201](=O)[C:152]5=[CH2:116]', '30 34 H 13.12 -9.59 H 17.66 -9.59 H 15.37 -13.11 C:17 19.42 -5.97 C:6001 15.76 -15.20 C:18 15.25 -13.73 C:19 12.89 -13.73 O 15.37 -6.37 O 16.42 -5.97 O 18.00 -11.44 C:12 19.10 -9.98 C:11 17.86 -10.71 C:3 12.81 -12.15 C:2 12.81 -10.71 C:14 17.86 -7.80 O 16.86 -14.26 O 17.60 -12.45 O 14.05 -8.53 C:16 18.61 -7.19 C:7 15.37 -7.80 C:15 17.18 -7.19 C:13 19.10 -8.53 C:20 16.58 -11.44 C:6 16.58 -12.88 C:4 14.05 -12.88 C:1 14.05 -9.98 C:9 16.58 -9.98 C:5 15.37 -12.15 C:8 16.58 -8.53 C:10 15.37 -10.71 26 1 -1 27 2 -2 28 3 -1 4 19 2 5 16 1 25 6 -1 25 7 -2 8 20 2 9 21 2 23 10 -1 11 12 1 11 22 1 12 27 1 13 14 1 13 25 1 14 26 1 15 22 1 15 29 1 24 16 -1 17 23 1 17 24 1 18 20 1 18 26 1 19 21 1 22 19 -2 20 29 1 29 21 -2 30 23 -2 24 28 1 25 28 1 26 30 1 27 29 1 27 30 1 28 30 1', '30 34 H 13.12 -9.59 H 17.66 -9.59 H 15.37 -13.11 C 19.42 -5.97 C 15.76 -15.20 C 15.25 -13.73 C 12.89 -13.73 O 15.37 -6.37 O 16.42 -5.97 O 18.00 -11.44 C 19.10 -9.98 C 17.86 -10.71 C 12.81 -12.15 C 12.81 -10.71 C 17.86 -7.80 O 16.86 -14.26 O 17.60 -12.45 O 14.05 -8.53 C 18.61 -7.19 C 15.37 -7.80 C 17.18 -7.19 C 19.10 -8.53 C 16.58 -11.44 C 16.58 -12.88 C 14.05 -12.88 C 14.05 -9.98 C 16.58 -9.98 C 15.37 -12.15 C 16.58 -8.53 C 15.37 -10.71 26 1 -1 27 2 -2 28 3 -1 4 19 2 5 16 1 25 6 -1 25 7 -2 8 20 2 9 21 2 23 10 -1 11 12 1 11 22 1 12 27 1 13 14 1 13 25 1 14 26 1 15 22 1 15 29 1 24 16 -1 17 23 1 17 24 1 18 20 1 18 26 1 19 21 1 22 19 -2 20 29 1 29 21 -2 30 23 -2 24 28 1 25 28 1 26 30 1 27 29 1 27 30 1 28 30 1', '30 34 H 13.12 -9.59 H 17.66 -9.59 H 15.37 -13.11 C:116 19.42 -5.97 C:55 15.76 -15.20 C:31 15.25 -13.73 C:23 12.89 -13.73 O 15.37 -6.37 O 16.42 -5.97 O 18.00 -11.44 C:30 19.10 -9.98 C:19 17.86 -10.71 C:38 12.81 -12.15 C:25 12.81 -10.71 C:33 17.86 -7.80 O 16.86 -14.26 O 17.60 -12.45 O 14.05 -8.53 C:152 18.61 -7.19 C:172 15.37 -7.80 C:201 17.18 -7.19 C:35 19.10 -8.53 C:105 16.58 -11.44 C:108 16.58 -12.88 C:31 14.05 -12.88 C:77 14.05 -9.98 C:38 16.58 -9.98 C:55 15.37 -12.15 C:57 16.58 -8.53 C:55 15.37 -10.71 26 1 -1 27 2 -2 28 3 -1 4 19 2 5 16 1 25 6 -1 25 7 -2 8 20 2 9 21 2 23 10 -1 11 12 1 11 22 1 12 27 1 13 14 1 13 25 1 14 26 1 15 22 1 15 29 1 24 16 -1 17 23 1 17 24 1 18 20 1 18 26 1 19 21 1 22 19 -2 20 29 1 29 21 -2 30 23 -2 24 28 1 25 28 1 26 30 1 27 29 1 27 30 1 28 30 1', 'C21H28O6', 376.245, 'P', 'hca04_3160_2a', 3119, '', '', '1', 1, NULL, NULL),
(12102, 'Serrin C', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:1]14[CH2:2][CH2:3][C@:4]([CH3:19])([CH3:18])[C@@:5]2([H])[C@H:6](O)O[C@@H:20](O[CH3:20001])[C@@:10]12[C@:9]3([H])[CH2:11][CH2:12][C@@H:13]5[CH2:14][C@@:8]3([C:7](=O)O4)[C:15](=O)[C:16]5=[CH2:17]', '[H][C@]14CC[C@](C)(C)[C@@]2([H])[C@H](O)O[C@@H](OC)[C@@]12[C@]3([H])CC[C@@H]5C[C@@]3(C(=O)O4)C(=O)C5=C', '[H][C@:76]14[CH2:24][CH2:38][C@:31]([CH3:24])([CH3:33])[C@@:55]2([H])[C@H:100](O)O[C@@H:109](O[CH3:57])[C@@:52]12[C@:39]3([H])[CH2:21][CH2:30][C@@H:35]5[CH2:33][C@@:56]3([C:172](=O)O4)[C:198](=O)[C:152]5=[CH2:116]', '30 34 H 13.12 -10.05 H 17.66 -10.05 H 15.37 -13.56 C:17 19.43 -6.42 C:20001 18.71 -13.10 C:19 12.89 -14.18 C:18 15.25 -14.18 O 15.37 -6.82 O 16.42 -6.42 O 16.86 -14.71 C:12 19.11 -10.43 C:11 17.86 -11.16 C:3 12.81 -12.60 C:2 12.81 -11.16 C:14 17.86 -8.25 O 18.00 -11.89 O 17.60 -12.90 O 14.05 -8.98 C:16 18.62 -7.64 C:7 15.37 -8.25 C:15 17.18 -7.64 C:13 19.11 -8.98 C:6 16.58 -13.33 C:20 16.58 -11.89 C:4 14.05 -13.33 C:1 14.05 -10.43 C:9 16.58 -10.43 C:5 15.37 -12.60 C:8 16.58 -8.98 C:10 15.37 -11.16 26 1 -1 27 2 -2 28 3 -1 4 19 2 5 16 1 25 6 -2 25 7 -1 8 20 2 9 21 2 23 10 -1 11 12 1 11 22 1 12 27 1 13 14 1 13 25 1 14 26 1 15 22 1 15 29 1 24 16 -2 17 23 1 17 24 1 18 20 1 18 26 1 19 21 1 22 19 -2 20 29 1 29 21 -2 23 28 1 30 24 -2 25 28 1 26 30 1 27 29 1 27 30 1 28 30 1', '30 34 H 13.12 -10.05 H 17.66 -10.05 H 15.37 -13.56 C 19.43 -6.42 C 18.71 -13.10 C 12.89 -14.18 C 15.25 -14.18 O 15.37 -6.82 O 16.42 -6.42 O 16.86 -14.71 C 19.11 -10.43 C 17.86 -11.16 C 12.81 -12.60 C 12.81 -11.16 C 17.86 -8.25 O 18.00 -11.89 O 17.60 -12.90 O 14.05 -8.98 C 18.62 -7.64 C 15.37 -8.25 C 17.18 -7.64 C 19.11 -8.98 C 16.58 -13.33 C 16.58 -11.89 C 14.05 -13.33 C 14.05 -10.43 C 16.58 -10.43 C 15.37 -12.60 C 16.58 -8.98 C 15.37 -11.16 26 1 -1 27 2 -2 28 3 -1 4 19 2 5 16 1 25 6 -2 25 7 -1 8 20 2 9 21 2 23 10 -1 11 12 1 11 22 1 12 27 1 13 14 1 13 25 1 14 26 1 15 22 1 15 29 1 24 16 -2 17 23 1 17 24 1 18 20 1 18 26 1 19 21 1 22 19 -2 20 29 1 29 21 -2 23 28 1 30 24 -2 25 28 1 26 30 1 27 29 1 27 30 1 28 30 1', '30 34 H 13.12 -10.05 H 17.66 -10.05 H 15.37 -13.56 C:116 19.43 -6.42 C:57 18.71 -13.10 C:24 12.89 -14.18 C:33 15.25 -14.18 O 15.37 -6.82 O 16.42 -6.42 O 16.86 -14.71 C:30 19.11 -10.43 C:21 17.86 -11.16 C:38 12.81 -12.60 C:24 12.81 -11.16 C:33 17.86 -8.25 O 18.00 -11.89 O 17.60 -12.90 O 14.05 -8.98 C:152 18.62 -7.64 C:172 15.37 -8.25 C:198 17.18 -7.64 C:35 19.11 -8.98 C:100 16.58 -13.33 C:109 16.58 -11.89 C:31 14.05 -13.33 C:76 14.05 -10.43 C:39 16.58 -10.43 C:55 15.37 -12.60 C:56 16.58 -8.98 C:52 15.37 -11.16 26 1 -1 27 2 -2 28 3 -1 4 19 2 5 16 1 25 6 -2 25 7 -1 8 20 2 9 21 2 23 10 -1 11 12 1 11 22 1 12 27 1 13 14 1 13 25 1 14 26 1 15 22 1 15 29 1 24 16 -2 17 23 1 17 24 1 18 20 1 18 26 1 19 21 1 22 19 -2 20 29 1 29 21 -2 23 28 1 30 24 -2 25 28 1 26 30 1 27 29 1 27 30 1 28 30 1', 'C21H28O6', 376.245, 'P', 'hca04_3160_3', 3119, '', '', '1', 1, NULL, NULL),
(12103, 'annomosin A', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:5]23[CH2:6][CH2:7][C@@:8]18[CH2:14][C@H:13]([CH2:12][CH2:11][C@@:9]1([H])[C@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@@:4]3([CH3:18])[CH:19]=O)[C@H:16]([C:17](=O)O[CH2:117][C@:116]6(O)[CH2:115][C@@:108]57[CH2:107][CH2:106][C@:105]4([H])[C@:104]([CH3:118])([CH:119]=O)[CH2:103][CH2:102][CH2:101][C@@:110]4([CH3:120])[C@:109]5([H])[CH2:111][CH2:112][C@H:113]6[CH2:114]7)[CH2:15]8', '[H][C@]23CC[C@@]18C[C@H](CC[C@@]1([H])[C@]2(C)CCC[C@@]3(C)C=O)[C@H](C(=O)OC[C@]6(O)C[C@@]57CC[C@]4([H])[C@](C)(C=O)CCC[C@@]4(C)[C@]5([H])CC[C@H]6C7)C8', '[H][C@:57]23[CH2:20][CH2:42][C@@:45]18[CH2:38][C@H:41]([CH2:31][CH2:19][C@@:55]1([H])[C@:39]2([CH3:16])[CH2:40][CH2:18][CH2:34][C@@:48]3([CH3:24])[CH:206]=O)[C@H:45]([C:178](=O)O[CH2:71][C@:79]6(O)[CH2:52][C@@:44]57[CH2:41][CH2:20][C@:57]4([H])[C@:48]([CH3:24])([CH:206]=O)[CH2:34][CH2:18][CH2:40][C@@:39]4([CH3:16])[C@:56]5([H])[CH2:19][CH2:27][C@H:41]6[CH2:38]7)[CH2:45]8', '49 56 H 10.24 -12.20 H 23.16 -12.20 H 11.44 -10.05 H 21.99 -10.05 C:18 9.96 -12.95 C:118 23.40 -12.85 C:20 10.24 -8.35 C:120 23.16 -8.35 O 6.62 -12.41 O 25.00 -14.29 O 17.37 -10.05 O 18.45 -6.92 C:19 7.96 -12.85 C:119 25.40 -12.95 C:2 7.77 -9.76 C:102 25.63 -9.76 C:12 12.64 -6.92 C:112 20.78 -6.92 C:3 7.77 -11.17 C:103 25.63 -11.17 C:1 9.01 -9.05 C:101 24.40 -9.05 C:11 11.44 -7.66 C:111 21.99 -7.66 C:6 11.44 -11.91 C:106 21.99 -11.91 C:7 12.64 -11.17 C:107 20.78 -11.17 C:117 17.29 -7.66 C:14 13.88 -9.05 C:114 19.53 -9.05 C:15 14.27 -10.05 C:115 19.13 -10.05 O 16.05 -7.66 C:17 16.40 -9.05 C:13 13.88 -7.66 C:113 19.53 -7.66 C:16 15.06 -8.64 C:4 9.01 -11.91 C:104 24.40 -11.91 C:5 10.24 -11.17 C:105 23.16 -11.17 C:9 11.44 -9.05 C:109 21.99 -9.05 C:116 18.45 -8.35 C:10 10.24 -9.76 C:110 23.16 -9.76 C:8 12.64 -9.76 C:108 20.78 -9.76 41 1 -1 42 2 -2 43 3 -1 44 4 -2 39 5 -1 40 6 -2 46 7 -2 47 8 -1 9 13 2 10 14 2 11 35 2 45 12 -2 39 13 -2 40 14 -1 15 19 1 15 21 1 16 20 1 16 22 1 17 23 1 17 36 1 18 24 1 18 37 1 19 39 1 20 40 1 21 46 1 22 47 1 23 43 1 24 44 1 25 27 1 25 41 1 26 28 1 26 42 1 27 48 1 28 49 1 29 34 1 45 29 -1 36 30 -2 48 30 -2 37 31 -1 49 31 -1 32 38 1 32 48 1 33 45 1 33 49 1 34 35 1 38 35 -2 36 38 1 37 45 1 39 41 1 40 42 1 41 46 1 42 47 1 43 46 1 43 48 1 44 47 1 44 49 1', '49 56 H 10.24 -12.20 H 23.16 -12.20 H 11.44 -10.05 H 21.99 -10.05 C 9.96 -12.95 C 23.40 -12.85 C 10.24 -8.35 C 23.16 -8.35 O 6.62 -12.41 O 25.00 -14.29 O 17.37 -10.05 O 18.45 -6.92 C 7.96 -12.85 C 25.40 -12.95 C 7.77 -9.76 C 25.63 -9.76 C 12.64 -6.92 C 20.78 -6.92 C 7.77 -11.17 C 25.63 -11.17 C 9.01 -9.05 C 24.40 -9.05 C 11.44 -7.66 C 21.99 -7.66 C 11.44 -11.91 C 21.99 -11.91 C 12.64 -11.17 C 20.78 -11.17 C 17.29 -7.66 C 13.88 -9.05 C 19.53 -9.05 C 14.27 -10.05 C 19.13 -10.05 O 16.05 -7.66 C 16.40 -9.05 C 13.88 -7.66 C 19.53 -7.66 C 15.06 -8.64 C 9.01 -11.91 C 24.40 -11.91 C 10.24 -11.17 C 23.16 -11.17 C 11.44 -9.05 C 21.99 -9.05 C 18.45 -8.35 C 10.24 -9.76 C 23.16 -9.76 C 12.64 -9.76 C 20.78 -9.76 41 1 -1 42 2 -2 43 3 -1 44 4 -2 39 5 -1 40 6 -2 46 7 -2 47 8 -1 9 13 2 10 14 2 11 35 2 45 12 -2 39 13 -2 40 14 -1 15 19 1 15 21 1 16 20 1 16 22 1 17 23 1 17 36 1 18 24 1 18 37 1 19 39 1 20 40 1 21 46 1 22 47 1 23 43 1 24 44 1 25 27 1 25 41 1 26 28 1 26 42 1 27 48 1 28 49 1 29 34 1 45 29 -1 36 30 -2 48 30 -2 37 31 -1 49 31 -1 32 38 1 32 48 1 33 45 1 33 49 1 34 35 1 38 35 -2 36 38 1 37 45 1 39 41 1 40 42 1 41 46 1 42 47 1 43 46 1 43 48 1 44 47 1 44 49 1', '49 56 H 10.24 -12.20 H 23.16 -12.20 H 11.44 -10.05 H 21.99 -10.05 C:24 9.96 -12.95 C:24 23.40 -12.85 C:16 10.24 -8.35 C:16 23.16 -8.35 O 6.62 -12.41 O 25.00 -14.29 O 17.37 -10.05 O 18.45 -6.92 C:206 7.96 -12.85 C:206 25.40 -12.95 C:18 7.77 -9.76 C:18 25.63 -9.76 C:31 12.64 -6.92 C:27 20.78 -6.92 C:34 7.77 -11.17 C:34 25.63 -11.17 C:40 9.01 -9.05 C:40 24.40 -9.05 C:19 11.44 -7.66 C:19 21.99 -7.66 C:20 11.44 -11.91 C:20 21.99 -11.91 C:42 12.64 -11.17 C:41 20.78 -11.17 C:71 17.29 -7.66 C:38 13.88 -9.05 C:38 19.53 -9.05 C:45 14.27 -10.05 C:52 19.13 -10.05 O 16.05 -7.66 C:178 16.40 -9.05 C:41 13.88 -7.66 C:41 19.53 -7.66 C:45 15.06 -8.64 C:48 9.01 -11.91 C:48 24.40 -11.91 C:57 10.24 -11.17 C:57 23.16 -11.17 C:55 11.44 -9.05 C:56 21.99 -9.05 C:79 18.45 -8.35 C:39 10.24 -9.76 C:39 23.16 -9.76 C:45 12.64 -9.76 C:44 20.78 -9.76 41 1 -1 42 2 -2 43 3 -1 44 4 -2 39 5 -1 40 6 -2 46 7 -2 47 8 -1 9 13 2 10 14 2 11 35 2 45 12 -2 39 13 -2 40 14 -1 15 19 1 15 21 1 16 20 1 16 22 1 17 23 1 17 36 1 18 24 1 18 37 1 19 39 1 20 40 1 21 46 1 22 47 1 23 43 1 24 44 1 25 27 1 25 41 1 26 28 1 26 42 1 27 48 1 28 49 1 29 34 1 45 29 -1 36 30 -2 48 30 -2 37 31 -1 49 31 -1 32 38 1 32 48 1 33 45 1 33 49 1 34 35 1 38 35 -2 36 38 1 37 45 1 39 41 1 40 42 1 41 46 1 42 47 1 43 46 1 43 48 1 44 47 1 44 49 1', 'C40H60O5', 620.457, 'C', 'np02_1462_1', 3120, '', '', '1', 1, NULL, NULL),
(12104, 'annosquamosin C', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:5]23[CH2:6][CH2:7][C@:8]14[CH2:15][C@H:16]([CH2:17]O)[C@@H:13]([CH2:12][CH2:11][C@@:9]1([H])[C@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@@:4]3([CH3:18])O)[CH2:14]4', '[H][C@]23CC[C@]14C[C@H](CO)[C@@H](CC[C@@]1([H])[C@]2(C)CCC[C@@]3(C)O)C4', '[H][C@:57]23[CH2:20][CH2:42][C@:44]14[CH2:45][C@H:44]([CH2:63]O)[C@@H:38]([CH2:26][CH2:20][C@@:58]1([H])[C@:40]2([CH3:17])[CH2:40][CH2:19][CH2:41][C@@:71]3([CH3:23])O)[CH2:43]4', '23 26 H 14.23 -12.82 H 15.45 -10.69 C:18 13.95 -13.58 C:20 14.23 -9.01 O 20.42 -7.57 O 11.98 -13.49 C:2 11.78 -10.42 C:17 20.42 -9.01 C:12 16.67 -7.57 C:3 11.78 -11.81 C:1 12.99 -9.70 C:11 15.45 -8.29 C:6 15.45 -12.54 C:7 16.67 -11.81 C:15 18.24 -10.69 C:14 17.88 -9.70 C:16 19.05 -9.29 C:13 17.88 -8.29 C:4 12.99 -12.54 C:5 14.23 -11.81 C:9 15.45 -9.70 C:10 14.23 -10.42 C:8 16.67 -10.42 20 1 -1 21 2 -1 19 3 -1 22 4 -2 5 8 1 19 6 -2 7 10 1 7 11 1 17 8 -1 9 12 1 9 18 1 10 19 1 11 22 1 12 21 1 13 14 1 13 20 1 14 23 1 15 17 1 15 23 1 18 16 -2 23 16 -2 17 18 1 19 20 1 20 22 1 21 22 1 21 23 1', '23 26 H 14.23 -12.82 H 15.45 -10.69 C 13.95 -13.58 C 14.23 -9.01 O 20.42 -7.57 O 11.98 -13.49 C 11.78 -10.42 C 20.42 -9.01 C 16.67 -7.57 C 11.78 -11.81 C 12.99 -9.70 C 15.45 -8.29 C 15.45 -12.54 C 16.67 -11.81 C 18.24 -10.69 C 17.88 -9.70 C 19.05 -9.29 C 17.88 -8.29 C 12.99 -12.54 C 14.23 -11.81 C 15.45 -9.70 C 14.23 -10.42 C 16.67 -10.42 20 1 -1 21 2 -1 19 3 -1 22 4 -2 5 8 1 19 6 -2 7 10 1 7 11 1 17 8 -1 9 12 1 9 18 1 10 19 1 11 22 1 12 21 1 13 14 1 13 20 1 14 23 1 15 17 1 15 23 1 18 16 -2 23 16 -2 17 18 1 19 20 1 20 22 1 21 22 1 21 23 1', '23 26 H 14.23 -12.82 H 15.45 -10.69 C:23 13.95 -13.58 C:17 14.23 -9.01 O 20.42 -7.57 O 11.98 -13.49 C:19 11.78 -10.42 C:63 20.42 -9.01 C:26 16.67 -7.57 C:41 11.78 -11.81 C:40 12.99 -9.70 C:20 15.45 -8.29 C:20 15.45 -12.54 C:42 16.67 -11.81 C:45 18.24 -10.69 C:43 17.88 -9.70 C:44 19.05 -9.29 C:38 17.88 -8.29 C:71 12.99 -12.54 C:57 14.23 -11.81 C:58 15.45 -9.70 C:40 14.23 -10.42 C:44 16.67 -10.42 20 1 -1 21 2 -1 19 3 -1 22 4 -2 5 8 1 19 6 -2 7 10 1 7 11 1 17 8 -1 9 12 1 9 18 1 10 19 1 11 22 1 12 21 1 13 14 1 13 20 1 14 23 1 15 17 1 15 23 1 18 16 -2 23 16 -2 17 18 1 19 20 1 20 22 1 21 22 1 21 23 1', 'C19H32O2', 292.218, 'P', 'np02_1462_2', 3120, '', '', '1', 1, NULL, NULL),
(12105, 'annosquamosin D', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:5]23[CH2:6][CH2:7][C@@:8]14[CH2:14][C@H:13]([CH2:12][CH2:11][C@@:9]1([H])[C@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@@:4]3([CH3:18])O)[C@@:16]([CH2:17]O)(O[C:16001]([CH3:16002])=O)[CH2:15]4', '[H][C@]23CC[C@@]14C[C@H](CC[C@@]1([H])[C@]2(C)CCC[C@@]3(C)O)[C@@](CO)(OC(C)=O)C4', '[H][C@:57]23[CH2:19][CH2:42][C@@:44]14[CH2:39][C@H:42]([CH2:27][CH2:19][C@@:58]1([H])[C@:40]2([CH3:17])[CH2:40][CH2:20][CH2:44][C@@:71]3([CH3:24])O)[C@@:78]([CH2:72]O)(O[C:171]([CH3:21])=O)[CH2:54]4', '27 30 H 13.76 -13.18 H 14.99 -11.05 C:16002 20.94 -12.50 C:18 13.48 -13.95 C:20 13.76 -9.36 O 18.51 -12.50 O 18.70 -7.23 O 11.50 -13.86 C:2 11.30 -10.77 C:17 19.34 -8.47 C:12 16.21 -7.92 C:3 11.30 -12.17 C:1 12.51 -10.05 C:11 14.99 -8.64 C:6 14.99 -12.90 C:7 16.21 -12.17 C:14 17.41 -10.05 C:15 17.77 -11.05 O 19.73 -10.41 C:16001 19.73 -11.81 C:13 17.41 -8.64 C:4 12.51 -12.90 C:5 13.76 -12.17 C:9 14.99 -10.05 C:10 13.76 -10.77 C:16 18.58 -9.64 C:8 16.21 -10.77 23 1 -1 24 2 -1 3 20 1 22 4 -1 25 5 -2 6 20 2 7 10 1 22 8 -2 9 12 1 9 13 1 26 10 -2 11 14 1 11 21 1 12 22 1 13 25 1 14 24 1 15 16 1 15 23 1 16 27 1 21 17 -2 27 17 -2 18 26 1 18 27 1 19 20 1 26 19 -1 21 26 1 22 23 1 23 25 1 24 25 1 24 27 1', '27 30 H 13.76 -13.18 H 14.99 -11.05 C 20.94 -12.50 C 13.48 -13.95 C 13.76 -9.36 O 18.51 -12.50 O 18.70 -7.23 O 11.50 -13.86 C 11.30 -10.77 C 19.34 -8.47 C 16.21 -7.92 C 11.30 -12.17 C 12.51 -10.05 C 14.99 -8.64 C 14.99 -12.90 C 16.21 -12.17 C 17.41 -10.05 C 17.77 -11.05 O 19.73 -10.41 C 19.73 -11.81 C 17.41 -8.64 C 12.51 -12.90 C 13.76 -12.17 C 14.99 -10.05 C 13.76 -10.77 C 18.58 -9.64 C 16.21 -10.77 23 1 -1 24 2 -1 3 20 1 22 4 -1 25 5 -2 6 20 2 7 10 1 22 8 -2 9 12 1 9 13 1 26 10 -2 11 14 1 11 21 1 12 22 1 13 25 1 14 24 1 15 16 1 15 23 1 16 27 1 21 17 -2 27 17 -2 18 26 1 18 27 1 19 20 1 26 19 -1 21 26 1 22 23 1 23 25 1 24 25 1 24 27 1', '27 30 H 13.76 -13.18 H 14.99 -11.05 C:21 20.94 -12.50 C:24 13.48 -13.95 C:17 13.76 -9.36 O 18.51 -12.50 O 18.70 -7.23 O 11.50 -13.86 C:20 11.30 -10.77 C:72 19.34 -8.47 C:27 16.21 -7.92 C:44 11.30 -12.17 C:40 12.51 -10.05 C:19 14.99 -8.64 C:19 14.99 -12.90 C:42 16.21 -12.17 C:39 17.41 -10.05 C:54 17.77 -11.05 O 19.73 -10.41 C:171 19.73 -11.81 C:42 17.41 -8.64 C:71 12.51 -12.90 C:57 13.76 -12.17 C:58 14.99 -10.05 C:40 13.76 -10.77 C:78 18.58 -9.64 C:44 16.21 -10.77 23 1 -1 24 2 -1 3 20 1 22 4 -1 25 5 -2 6 20 2 7 10 1 22 8 -2 9 12 1 9 13 1 26 10 -2 11 14 1 11 21 1 12 22 1 13 25 1 14 24 1 15 16 1 15 23 1 16 27 1 21 17 -2 27 17 -2 18 26 1 18 27 1 19 20 1 26 19 -1 21 26 1 22 23 1 23 25 1 24 25 1 24 27 1', 'C21H34O4', 350.238, 'P', 'np02_1462_3', 3120, '', '', '1', 1, NULL, NULL),
(12106, 'annosquamosin E', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:5]23[CH2:6][CH2:7][C@@:8]14[CH2:14][C@H:13]([CH2:12][CH2:11][C@@:9]1([H])[C@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@@:4]3([CH3:18])O[CH:4001]=O)[C@:16](O)([CH2:17]O[C:17001]([CH3:17002])=O)[CH2:15]4', '[H][C@]23CC[C@@]14C[C@H](CC[C@@]1([H])[C@]2(C)CCC[C@@]3(C)OC=O)[C@](O)(COC(C)=O)C4', '[H][C@:56]23[CH2:20][CH2:40][C@@:44]14[CH2:38][C@H:41]([CH2:27][CH2:18][C@@:56]1([H])[C@:39]2([CH3:17])[CH2:41][CH2:19][CH2:36][C@@:84]3([CH3:26])O[CH:161]=O)[C@:79](O)([CH2:71]O[C:171]([CH3:21])=O)[CH2:53]4', '29 32 H 14.86 -14.16 H 16.08 -12.05 C:17002 19.92 -5.81 C:18 14.58 -14.93 C:20 14.86 -10.36 O 10.24 -15.39 O 21.96 -7.05 O 20.85 -11.41 C:4001 11.27 -14.42 C:2 12.40 -11.77 C:12 17.30 -8.92 C:3 12.40 -13.15 C:1 13.62 -11.05 C:11 16.08 -9.64 C:6 16.08 -13.88 C:7 17.30 -13.15 C:17 20.45 -9.47 C:14 18.52 -11.05 C:15 18.88 -12.05 O 19.81 -8.23 O 12.60 -14.84 C:17001 20.56 -7.05 C:13 18.52 -9.64 C:4 13.62 -13.88 C:5 14.86 -13.15 C:9 16.08 -11.05 C:16 19.69 -10.64 C:10 14.86 -11.77 C:8 17.30 -11.77 25 1 -1 26 2 -1 3 22 1 24 4 -1 28 5 -2 6 9 2 7 22 2 27 8 -1 9 21 1 10 12 1 10 13 1 11 14 1 11 23 1 12 24 1 13 28 1 14 26 1 15 16 1 15 25 1 16 29 1 17 20 1 27 17 -2 23 18 -2 29 18 -2 19 27 1 19 29 1 20 22 1 24 21 -2 23 27 1 24 25 1 25 28 1 26 28 1 26 29 1', '29 32 H 14.86 -14.16 H 16.08 -12.05 C 19.92 -5.81 C 14.58 -14.93 C 14.86 -10.36 O 10.24 -15.39 O 21.96 -7.05 O 20.85 -11.41 C 11.27 -14.42 C 12.40 -11.77 C 17.30 -8.92 C 12.40 -13.15 C 13.62 -11.05 C 16.08 -9.64 C 16.08 -13.88 C 17.30 -13.15 C 20.45 -9.47 C 18.52 -11.05 C 18.88 -12.05 O 19.81 -8.23 O 12.60 -14.84 C 20.56 -7.05 C 18.52 -9.64 C 13.62 -13.88 C 14.86 -13.15 C 16.08 -11.05 C 19.69 -10.64 C 14.86 -11.77 C 17.30 -11.77 25 1 -1 26 2 -1 3 22 1 24 4 -1 28 5 -2 6 9 2 7 22 2 27 8 -1 9 21 1 10 12 1 10 13 1 11 14 1 11 23 1 12 24 1 13 28 1 14 26 1 15 16 1 15 25 1 16 29 1 17 20 1 27 17 -2 23 18 -2 29 18 -2 19 27 1 19 29 1 20 22 1 24 21 -2 23 27 1 24 25 1 25 28 1 26 28 1 26 29 1', '29 32 H 14.86 -14.16 H 16.08 -12.05 C:21 19.92 -5.81 C:26 14.58 -14.93 C:17 14.86 -10.36 O 10.24 -15.39 O 21.96 -7.05 O 20.85 -11.41 C:161 11.27 -14.42 C:19 12.40 -11.77 C:27 17.30 -8.92 C:36 12.40 -13.15 C:41 13.62 -11.05 C:18 16.08 -9.64 C:20 16.08 -13.88 C:40 17.30 -13.15 C:71 20.45 -9.47 C:38 18.52 -11.05 C:53 18.88 -12.05 O 19.81 -8.23 O 12.60 -14.84 C:171 20.56 -7.05 C:41 18.52 -9.64 C:84 13.62 -13.88 C:56 14.86 -13.15 C:56 16.08 -11.05 C:79 19.69 -10.64 C:39 14.86 -11.77 C:44 17.30 -11.77 25 1 -1 26 2 -1 3 22 1 24 4 -1 28 5 -2 6 9 2 7 22 2 27 8 -1 9 21 1 10 12 1 10 13 1 11 14 1 11 23 1 12 24 1 13 28 1 14 26 1 15 16 1 15 25 1 16 29 1 17 20 1 27 17 -2 23 18 -2 29 18 -2 19 27 1 19 29 1 20 22 1 24 21 -2 23 27 1 24 25 1 25 28 1 26 28 1 26 29 1', 'C22H34O5', 378.248, 'C', 'np02_1462_4', 3120, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(12107, 'annosquamosin F', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:5]23[CH2:6][CH2:7][C@@:8]14[CH2:14][C@H:13]([CH2:12][CH2:11][C@@:9]1([H])[C@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]3([CH3:19])OO)[C@:16](O)([CH2:17]O[C:17001]([CH3:17002])=O)[CH2:15]4', '[H][C@]23CC[C@@]14C[C@H](CC[C@@]1([H])[C@]2(C)CCC[C@]3(C)OO)[C@](O)(COC(C)=O)C4', '[H][C@:50]23[CH2:19][CH2:39][C@@:44]14[CH2:38][C@H:41]([CH2:27][CH2:19][C@@:57]1([H])[C@:40]2([CH3:17])[CH2:41][CH2:19][CH2:35][C@:85]3([CH3:18])OO)[C@:79](O)([CH2:71]O[C:171]([CH3:21])=O)[CH2:52]4', '28 31 H 13.80 -13.74 H 15.03 -11.62 C:17002 18.88 -5.37 C:19 11.56 -14.41 C:20 13.80 -9.93 O 20.93 -6.62 O 13.13 -15.84 O 19.81 -10.98 C:2 11.36 -11.34 C:12 16.26 -8.49 C:3 11.36 -12.74 C:11 15.03 -9.21 C:1 12.57 -10.62 C:6 15.03 -13.46 C:7 16.26 -12.74 C:17 19.41 -9.04 C:14 17.48 -10.62 C:15 17.84 -11.62 O 13.52 -14.51 O 18.77 -7.80 C:17001 19.53 -6.62 C:13 17.48 -9.21 C:4 12.57 -13.46 C:5 13.80 -12.74 C:9 15.03 -10.62 C:16 18.65 -10.21 C:10 13.80 -11.34 C:8 16.26 -11.34 24 1 -1 25 2 -1 3 21 1 23 4 -2 27 5 -2 6 21 2 7 19 1 26 8 -1 9 11 1 9 13 1 10 12 1 10 22 1 11 23 1 12 25 1 13 27 1 14 15 1 14 24 1 15 28 1 16 20 1 26 16 -2 22 17 -2 28 17 -2 18 26 1 18 28 1 23 19 -1 20 21 1 22 26 1 23 24 1 24 27 1 25 27 1 25 28 1', '28 31 H 13.80 -13.74 H 15.03 -11.62 C 18.88 -5.37 C 11.56 -14.41 C 13.80 -9.93 O 20.93 -6.62 O 13.13 -15.84 O 19.81 -10.98 C 11.36 -11.34 C 16.26 -8.49 C 11.36 -12.74 C 15.03 -9.21 C 12.57 -10.62 C 15.03 -13.46 C 16.26 -12.74 C 19.41 -9.04 C 17.48 -10.62 C 17.84 -11.62 O 13.52 -14.51 O 18.77 -7.80 C 19.53 -6.62 C 17.48 -9.21 C 12.57 -13.46 C 13.80 -12.74 C 15.03 -10.62 C 18.65 -10.21 C 13.80 -11.34 C 16.26 -11.34 24 1 -1 25 2 -1 3 21 1 23 4 -2 27 5 -2 6 21 2 7 19 1 26 8 -1 9 11 1 9 13 1 10 12 1 10 22 1 11 23 1 12 25 1 13 27 1 14 15 1 14 24 1 15 28 1 16 20 1 26 16 -2 22 17 -2 28 17 -2 18 26 1 18 28 1 23 19 -1 20 21 1 22 26 1 23 24 1 24 27 1 25 27 1 25 28 1', '28 31 H 13.80 -13.74 H 15.03 -11.62 C:21 18.88 -5.37 C:18 11.56 -14.41 C:17 13.80 -9.93 O 20.93 -6.62 O 13.13 -15.84 O 19.81 -10.98 C:19 11.36 -11.34 C:27 16.26 -8.49 C:35 11.36 -12.74 C:19 15.03 -9.21 C:41 12.57 -10.62 C:19 15.03 -13.46 C:39 16.26 -12.74 C:71 19.41 -9.04 C:38 17.48 -10.62 C:52 17.84 -11.62 O 13.52 -14.51 O 18.77 -7.80 C:171 19.53 -6.62 C:41 17.48 -9.21 C:85 12.57 -13.46 C:50 13.80 -12.74 C:57 15.03 -10.62 C:79 18.65 -10.21 C:40 13.80 -11.34 C:44 16.26 -11.34 24 1 -1 25 2 -1 3 21 1 23 4 -2 27 5 -2 6 21 2 7 19 1 26 8 -1 9 11 1 9 13 1 10 12 1 10 22 1 11 23 1 12 25 1 13 27 1 14 15 1 14 24 1 15 28 1 16 20 1 26 16 -2 22 17 -2 28 17 -2 18 26 1 18 28 1 23 19 -1 20 21 1 22 26 1 23 24 1 24 27 1 25 27 1 25 28 1', 'C21H34O5', 366.238, 'C', 'np02_1462_5', 3120, '', '', '1', 1, NULL, NULL),
(12108, 'annosquamosin G', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:5]23[CH2:6][CH2:7][C@@:8]14[CH2:14][C@H:13]([CH2:12][CH2:11][C@@:9]1([H])[C@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]3([CH3:19])OO)[C@:16](O)([CH2:17]O)[CH2:15]4', '[H][C@]23CC[C@@]14C[C@H](CC[C@@]1([H])[C@]2(C)CCC[C@]3(C)OO)[C@](O)(CO)C4', '[H][C@:51]23[CH2:20][CH2:40][C@@:44]14[CH2:39][C@H:42]([CH2:28][CH2:19][C@@:57]1([H])[C@:40]2([CH3:18])[CH2:42][CH2:19][CH2:36][C@:83]3([CH3:19])OO)[C@:80](O)([CH2:71]O)[CH2:54]4', '25 28 H 14.35 -12.50 H 15.57 -10.36 C:19 12.10 -13.17 C:20 14.35 -8.67 O 19.30 -6.55 O 13.67 -14.59 O 20.34 -9.72 C:2 11.90 -10.08 C:17 19.94 -7.79 C:12 16.79 -7.24 C:3 11.90 -11.49 C:1 13.11 -9.36 C:11 15.57 -7.96 C:6 15.57 -12.22 C:7 16.79 -11.49 C:14 18.00 -9.36 C:15 18.37 -10.36 O 14.07 -13.26 C:13 18.00 -7.96 C:16 19.18 -8.95 C:4 13.11 -12.22 C:5 14.35 -11.49 C:9 15.57 -9.36 C:8 16.79 -10.08 C:10 14.35 -10.08 22 1 -1 23 2 -1 21 3 -2 25 4 -2 5 9 1 6 18 1 20 7 -1 8 11 1 8 12 1 20 9 -2 10 13 1 10 19 1 11 21 1 12 25 1 13 23 1 14 15 1 14 22 1 15 24 1 19 16 -2 24 16 -2 17 20 1 17 24 1 21 18 -1 19 20 1 21 22 1 22 25 1 23 24 1 23 25 1', '25 28 H 14.35 -12.50 H 15.57 -10.36 C 12.10 -13.17 C 14.35 -8.67 O 19.30 -6.55 O 13.67 -14.59 O 20.34 -9.72 C 11.90 -10.08 C 19.94 -7.79 C 16.79 -7.24 C 11.90 -11.49 C 13.11 -9.36 C 15.57 -7.96 C 15.57 -12.22 C 16.79 -11.49 C 18.00 -9.36 C 18.37 -10.36 O 14.07 -13.26 C 18.00 -7.96 C 19.18 -8.95 C 13.11 -12.22 C 14.35 -11.49 C 15.57 -9.36 C 16.79 -10.08 C 14.35 -10.08 22 1 -1 23 2 -1 21 3 -2 25 4 -2 5 9 1 6 18 1 20 7 -1 8 11 1 8 12 1 20 9 -2 10 13 1 10 19 1 11 21 1 12 25 1 13 23 1 14 15 1 14 22 1 15 24 1 19 16 -2 24 16 -2 17 20 1 17 24 1 21 18 -1 19 20 1 21 22 1 22 25 1 23 24 1 23 25 1', '25 28 H 14.35 -12.50 H 15.57 -10.36 C:19 12.10 -13.17 C:18 14.35 -8.67 O 19.30 -6.55 O 13.67 -14.59 O 20.34 -9.72 C:19 11.90 -10.08 C:71 19.94 -7.79 C:28 16.79 -7.24 C:36 11.90 -11.49 C:42 13.11 -9.36 C:19 15.57 -7.96 C:20 15.57 -12.22 C:40 16.79 -11.49 C:39 18.00 -9.36 C:54 18.37 -10.36 O 14.07 -13.26 C:42 18.00 -7.96 C:80 19.18 -8.95 C:83 13.11 -12.22 C:51 14.35 -11.49 C:57 15.57 -9.36 C:44 16.79 -10.08 C:40 14.35 -10.08 22 1 -1 23 2 -1 21 3 -2 25 4 -2 5 9 1 6 18 1 20 7 -1 8 11 1 8 12 1 20 9 -2 10 13 1 10 19 1 11 21 1 12 25 1 13 23 1 14 15 1 14 22 1 15 24 1 19 16 -2 24 16 -2 17 20 1 17 24 1 21 18 -1 19 20 1 21 22 1 22 25 1 23 24 1 23 25 1', 'C19H32O4', 324.217, 'P', 'np02_1462_6', 3120, '', '', '1', 1, NULL, NULL),
(12109, 'Lupulin A', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:13]15[CH2:14][C@H:15](O[CH3:15001])O[C@@:16]1([H])O[C@:11]([H])([C@@:9]2([CH3:20])[C@H:8]([CH3:17])[CH2:7][C@H:6](O[C:6001]([CH3:6002])=O)[C@:5]3([CH2:19]O[C:19001]([CH3:19002])=O)[C@:10]2([H])[CH2:1][C@@H:2](O)[C@H:3](O[C:3001](=O)[CH:3002]([CH3:3201])[CH2:3003][CH3:3004])[C@:4]34[CH2:18]O4)[CH2:12]5', '[H][C@]15C[C@H](OC)O[C@@]1([H])O[C@]([H])([C@@]2(C)[C@H](C)C[C@H](OC(C)=O)[C@]3(COC(C)=O)[C@]2([H])C[C@@H](O)[C@H](OC(=O)C(C)CC)[C@]34CO4)C5', '[H][C@:41]15[CH2:40][C@H:105](O[CH3:55])O[C@@:109]1([H])O[C@:83]([H])([C@@:42]2([CH3:14])[C@H:36]([CH3:17])[CH2:33][C@H:72](O[C:170]([CH3:21])=O)[C@:46]3([CH2:62]O[C:171]([CH3:21])=O)[C@:43]2([H])[CH2:30][C@@H:72](O)[C@H:71](O[C:176](=O)[CH:42]([CH3:17])[CH2:27][CH3:11])[C@:63]34[CH2:43]O4)[CH2:33]5', '45 49 H 21.43 -7.29 H 18.93 -9.98 H 18.09 -7.29 H 18.56 -10.68 C:3004 9.97 -13.83 C:15001 20.97 -2.92 C:19002 17.35 -18.21 C:6002 20.97 -17.45 C:3201 12.38 -15.23 C:17 22.27 -10.96 C:20 20.84 -10.05 O 16.14 -16.09 O 22.19 -15.29 O 13.61 -11.73 O 14.77 -11.12 C:3003 11.18 -13.13 C:19 18.56 -14.69 C:18 17.35 -15.29 C:7 20.97 -13.13 C:14 20.97 -5.89 C:1 17.35 -10.96 C:12 20.97 -8.71 O 19.76 -3.63 O 18.56 -16.09 O 16.03 -14.59 O 19.76 -15.29 O 14.82 -13.83 O 18.56 -5.89 O 18.56 -8.71 C:19001 17.35 -16.80 C:6001 20.97 -16.01 C:3001 13.61 -13.13 C:3002 12.38 -13.83 C:8 20.97 -11.73 C:2 16.03 -11.73 C:15 19.76 -5.03 C:6 19.76 -13.83 C:3 16.03 -13.13 C:13 20.48 -7.29 C:11 19.76 -9.56 C:16 19.04 -7.29 C:10 18.56 -11.73 C:9 19.76 -10.96 C:4 17.35 -13.83 C:5 18.56 -13.13 39 1 -1 40 2 -2 41 3 -1 42 4 -1 5 16 1 6 23 1 7 30 1 8 31 1 9 33 1 34 10 -2 43 11 -2 12 30 2 13 31 2 14 32 2 35 15 -2 16 33 1 17 24 1 45 17 -2 18 25 1 44 18 -1 19 34 1 19 37 1 20 36 1 20 39 1 21 35 1 21 42 1 22 39 1 22 40 1 36 23 -1 24 30 1 44 25 -2 26 31 1 37 26 -2 27 32 1 38 27 -1 28 36 1 28 41 1 29 40 1 29 41 1 32 33 1 34 43 1 35 38 1 37 45 1 38 44 1 39 41 1 40 43 1 42 43 1 42 45 1 44 45 1', '45 49 H 21.43 -7.29 H 18.93 -9.98 H 18.09 -7.29 H 18.56 -10.68 C 9.97 -13.83 C 20.97 -2.92 C 17.35 -18.21 C 20.97 -17.45 C 12.38 -15.23 C 22.27 -10.96 C 20.84 -10.05 O 16.14 -16.09 O 22.19 -15.29 O 13.61 -11.73 O 14.77 -11.12 C 11.18 -13.13 C 18.56 -14.69 C 17.35 -15.29 C 20.97 -13.13 C 20.97 -5.89 C 17.35 -10.96 C 20.97 -8.71 O 19.76 -3.63 O 18.56 -16.09 O 16.03 -14.59 O 19.76 -15.29 O 14.82 -13.83 O 18.56 -5.89 O 18.56 -8.71 C 17.35 -16.80 C 20.97 -16.01 C 13.61 -13.13 C 12.38 -13.83 C 20.97 -11.73 C 16.03 -11.73 C 19.76 -5.03 C 19.76 -13.83 C 16.03 -13.13 C 20.48 -7.29 C 19.76 -9.56 C 19.04 -7.29 C 18.56 -11.73 C 19.76 -10.96 C 17.35 -13.83 C 18.56 -13.13 39 1 -1 40 2 -2 41 3 -1 42 4 -1 5 16 1 6 23 1 7 30 1 8 31 1 9 33 1 34 10 -2 43 11 -2 12 30 2 13 31 2 14 32 2 35 15 -2 16 33 1 17 24 1 45 17 -2 18 25 1 44 18 -1 19 34 1 19 37 1 20 36 1 20 39 1 21 35 1 21 42 1 22 39 1 22 40 1 36 23 -1 24 30 1 44 25 -2 26 31 1 37 26 -2 27 32 1 38 27 -1 28 36 1 28 41 1 29 40 1 29 41 1 32 33 1 34 43 1 35 38 1 37 45 1 38 44 1 39 41 1 40 43 1 42 43 1 42 45 1 44 45 1', '45 49 H 21.43 -7.29 H 18.93 -9.98 H 18.09 -7.29 H 18.56 -10.68 C:11 9.97 -13.83 C:55 20.97 -2.92 C:21 17.35 -18.21 C:21 20.97 -17.45 C:17 12.38 -15.23 C:17 22.27 -10.96 C:14 20.84 -10.05 O 16.14 -16.09 O 22.19 -15.29 O 13.61 -11.73 O 14.77 -11.12 C:27 11.18 -13.13 C:62 18.56 -14.69 C:43 17.35 -15.29 C:33 20.97 -13.13 C:40 20.97 -5.89 C:30 17.35 -10.96 C:33 20.97 -8.71 O 19.76 -3.63 O 18.56 -16.09 O 16.03 -14.59 O 19.76 -15.29 O 14.82 -13.83 O 18.56 -5.89 O 18.56 -8.71 C:171 17.35 -16.80 C:170 20.97 -16.01 C:176 13.61 -13.13 C:42 12.38 -13.83 C:36 20.97 -11.73 C:72 16.03 -11.73 C:105 19.76 -5.03 C:72 19.76 -13.83 C:71 16.03 -13.13 C:41 20.48 -7.29 C:83 19.76 -9.56 C:109 19.04 -7.29 C:43 18.56 -11.73 C:42 19.76 -10.96 C:63 17.35 -13.83 C:46 18.56 -13.13 39 1 -1 40 2 -2 41 3 -1 42 4 -1 5 16 1 6 23 1 7 30 1 8 31 1 9 33 1 34 10 -2 43 11 -2 12 30 2 13 31 2 14 32 2 35 15 -2 16 33 1 17 24 1 45 17 -2 18 25 1 44 18 -1 19 34 1 19 37 1 20 36 1 20 39 1 21 35 1 21 42 1 22 39 1 22 40 1 36 23 -1 24 30 1 44 25 -2 26 31 1 37 26 -2 27 32 1 38 27 -1 28 36 1 28 41 1 29 40 1 29 41 1 32 33 1 34 43 1 35 38 1 37 45 1 38 44 1 39 41 1 40 43 1 42 43 1 42 45 1 44 45 1', 'C30H46O11', 582.346, 'C', 'np96_668_1', 3121, 'Calculated chain at C-3', '', '1', 1, NULL, NULL),
(12110, 'Lupulin B', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:13]15[CH2:14][C@@H:15](O[CH3:15001])O[C@@:16]1([H])O[C@:11]([H])([C@@:9]2([CH3:20])[C@H:8]([CH3:17])[CH2:7][C@H:6](O[C:6001]([CH3:6002])=O)[C@:5]3([CH2:19]O[C:19001]([CH3:19002])=O)[C@:10]2([H])[CH2:1][CH2:2][C@H:3](O[C:3001](=O)[CH:3002]([CH3:3201])[CH2:3003][CH3:3004])[C@:4]34[CH2:18]O4)[CH2:12]5', '[H][C@]15C[C@@H](OC)O[C@@]1([H])O[C@]([H])([C@@]2(C)[C@H](C)C[C@H](OC(C)=O)[C@]3(COC(C)=O)[C@]2([H])CC[C@H](OC(=O)C(C)CC)[C@]34CO4)C5', '[H][C@:40]15[CH2:38][C@@H:105](O[CH3:55])O[C@@:107]1([H])O[C@:83]([H])([C@@:40]2([CH3:14])[C@H:36]([CH3:16])[CH2:33][C@H:71](O[C:170]([CH3:21])=O)[C@:46]3([CH2:62]O[C:171]([CH3:21])=O)[C@:48]2([H])[CH2:30][CH2:31][C@H:67](O[C:176](=O)[CH:42]([CH3:17])[CH2:27][CH3:11])[C@:65]34[CH2:43]O4)[CH2:32]5', '44 48 H 21.43 -7.29 H 18.93 -9.98 H 18.09 -7.29 H 18.56 -10.68 C:3004 9.97 -13.83 C:15001 20.97 -2.92 C:19002 17.35 -18.21 C:6002 20.97 -17.45 C:3201 12.38 -15.23 C:17 22.27 -10.96 C:20 20.84 -10.05 O 16.14 -16.09 O 22.19 -15.29 O 13.61 -11.73 C:3003 11.18 -13.13 C:2 16.03 -11.73 C:1 17.35 -10.96 C:19 18.56 -14.69 C:18 17.35 -15.29 C:7 20.97 -13.13 C:14 20.97 -5.89 C:12 20.97 -8.71 O 19.76 -3.63 O 18.56 -16.09 O 16.03 -14.59 O 19.76 -15.29 O 14.82 -13.83 O 18.56 -5.89 O 18.56 -8.71 C:19001 17.35 -16.80 C:6001 20.97 -16.01 C:3001 13.61 -13.13 C:3002 12.38 -13.83 C:8 20.97 -11.73 C:15 19.76 -5.03 C:3 16.03 -13.13 C:6 19.76 -13.83 C:13 20.48 -7.29 C:11 19.76 -9.56 C:16 19.04 -7.29 C:10 18.56 -11.73 C:9 19.76 -10.96 C:4 17.35 -13.83 C:5 18.56 -13.13 38 1 -1 39 2 -2 40 3 -1 41 4 -1 5 15 1 6 23 1 7 30 1 8 31 1 9 33 1 34 10 -2 42 11 -2 12 30 2 13 31 2 14 32 2 15 33 1 16 17 1 16 36 1 17 41 1 18 24 1 44 18 -2 19 25 1 43 19 -1 20 34 1 20 37 1 21 35 1 21 38 1 22 38 1 22 39 1 35 23 -2 24 30 1 43 25 -2 26 31 1 37 26 -2 27 32 1 36 27 -1 28 35 1 28 40 1 29 39 1 29 40 1 32 33 1 34 42 1 36 43 1 37 44 1 38 40 1 39 42 1 41 42 1 41 44 1 43 44 1', '44 48 H 21.43 -7.29 H 18.93 -9.98 H 18.09 -7.29 H 18.56 -10.68 C 9.97 -13.83 C 20.97 -2.92 C 17.35 -18.21 C 20.97 -17.45 C 12.38 -15.23 C 22.27 -10.96 C 20.84 -10.05 O 16.14 -16.09 O 22.19 -15.29 O 13.61 -11.73 C 11.18 -13.13 C 16.03 -11.73 C 17.35 -10.96 C 18.56 -14.69 C 17.35 -15.29 C 20.97 -13.13 C 20.97 -5.89 C 20.97 -8.71 O 19.76 -3.63 O 18.56 -16.09 O 16.03 -14.59 O 19.76 -15.29 O 14.82 -13.83 O 18.56 -5.89 O 18.56 -8.71 C 17.35 -16.80 C 20.97 -16.01 C 13.61 -13.13 C 12.38 -13.83 C 20.97 -11.73 C 19.76 -5.03 C 16.03 -13.13 C 19.76 -13.83 C 20.48 -7.29 C 19.76 -9.56 C 19.04 -7.29 C 18.56 -11.73 C 19.76 -10.96 C 17.35 -13.83 C 18.56 -13.13 38 1 -1 39 2 -2 40 3 -1 41 4 -1 5 15 1 6 23 1 7 30 1 8 31 1 9 33 1 34 10 -2 42 11 -2 12 30 2 13 31 2 14 32 2 15 33 1 16 17 1 16 36 1 17 41 1 18 24 1 44 18 -2 19 25 1 43 19 -1 20 34 1 20 37 1 21 35 1 21 38 1 22 38 1 22 39 1 35 23 -2 24 30 1 43 25 -2 26 31 1 37 26 -2 27 32 1 36 27 -1 28 35 1 28 40 1 29 39 1 29 40 1 32 33 1 34 42 1 36 43 1 37 44 1 38 40 1 39 42 1 41 42 1 41 44 1 43 44 1', '44 48 H 21.43 -7.29 H 18.93 -9.98 H 18.09 -7.29 H 18.56 -10.68 C:11 9.97 -13.83 C:55 20.97 -2.92 C:21 17.35 -18.21 C:21 20.97 -17.45 C:17 12.38 -15.23 C:16 22.27 -10.96 C:14 20.84 -10.05 O 16.14 -16.09 O 22.19 -15.29 O 13.61 -11.73 C:27 11.18 -13.13 C:31 16.03 -11.73 C:30 17.35 -10.96 C:62 18.56 -14.69 C:43 17.35 -15.29 C:33 20.97 -13.13 C:38 20.97 -5.89 C:32 20.97 -8.71 O 19.76 -3.63 O 18.56 -16.09 O 16.03 -14.59 O 19.76 -15.29 O 14.82 -13.83 O 18.56 -5.89 O 18.56 -8.71 C:171 17.35 -16.80 C:170 20.97 -16.01 C:176 13.61 -13.13 C:42 12.38 -13.83 C:36 20.97 -11.73 C:105 19.76 -5.03 C:67 16.03 -13.13 C:71 19.76 -13.83 C:40 20.48 -7.29 C:83 19.76 -9.56 C:107 19.04 -7.29 C:48 18.56 -11.73 C:40 19.76 -10.96 C:65 17.35 -13.83 C:46 18.56 -13.13 38 1 -1 39 2 -2 40 3 -1 41 4 -1 5 15 1 6 23 1 7 30 1 8 31 1 9 33 1 34 10 -2 42 11 -2 12 30 2 13 31 2 14 32 2 15 33 1 16 17 1 16 36 1 17 41 1 18 24 1 44 18 -2 19 25 1 43 19 -1 20 34 1 20 37 1 21 35 1 21 38 1 22 38 1 22 39 1 35 23 -2 24 30 1 43 25 -2 26 31 1 37 26 -2 27 32 1 36 27 -1 28 35 1 28 40 1 29 39 1 29 40 1 32 33 1 34 42 1 36 43 1 37 44 1 38 40 1 39 42 1 41 42 1 41 44 1 43 44 1', 'C30H46O10', 566.347, 'C', 'np96_668_2', 3121, 'Calculated chain at C-3', '', '1', 1, NULL, NULL),
(12111, 'Lupulin C', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:13]14[CH2:14][CH2:15]O[C@@:16]1([H])O[C@:11]([H])([C@@:9]2([CH3:20])[C@H:8]([CH3:17])[CH2:7][C@H:6](O[C:6001]([CH3:6002])=O)[C@@:5]3([CH2:19]O[C:19001]([CH3:19002])=O)[C:4](=[CH2:18])[CH2:3][CH2:2][CH2:1][C@:10]23[H])[CH2:12]4', '[H][C@]14CCO[C@@]1([H])O[C@]([H])([C@@]2(C)[C@H](C)C[C@H](OC(C)=O)[C@@]3(COC(C)=O)C(=C)CCC[C@]23[H])C4', '[H][C@:50]14[CH2:34][CH2:68]O[C@@:108]1([H])O[C@:86]([H])([C@@:41]2([CH3:14])[C@H:36]([CH3:16])[CH2:33][C@H:75](O[C:171]([CH3:21])=O)[C@@:49]3([CH2:61]O[C:171]([CH3:21])=O)[C:152](=[CH2:106])[CH2:32][CH2:29][CH2:23][C@:42]23[H])[CH2:33]4', '34 37 H 18.45 -6.26 H 15.93 -8.95 H 15.10 -6.26 H 15.57 -9.66 C:18 14.35 -14.28 C:19002 14.35 -17.22 C:6002 18.01 -16.35 C:17 19.28 -9.93 C:20 17.86 -9.02 O 13.13 -15.09 O 19.22 -14.28 C:2 13.02 -10.70 C:15 16.77 -3.98 C:3 13.02 -12.11 C:14 18.01 -4.85 C:1 14.35 -9.93 C:19 15.57 -13.69 C:7 18.01 -12.11 C:12 18.01 -7.67 O 15.57 -15.09 O 15.57 -4.85 O 16.77 -14.28 O 15.57 -7.67 C:19001 14.35 -15.80 C:6001 18.01 -14.95 C:4 14.35 -12.82 C:8 18.01 -10.70 C:6 16.77 -12.82 C:13 17.49 -6.26 C:11 16.77 -8.53 C:16 16.04 -6.26 C:10 15.57 -10.70 C:9 16.77 -9.93 C:5 15.57 -12.11 29 1 -1 30 2 -2 31 3 -1 32 4 -1 5 26 2 6 24 1 7 25 1 27 8 -2 33 9 -2 10 24 2 11 25 2 12 14 1 12 16 1 13 15 1 13 21 1 14 26 1 15 29 1 16 32 1 17 20 1 34 17 -2 18 27 1 18 28 1 19 29 1 19 30 1 20 24 1 21 31 1 22 25 1 28 22 -2 23 30 1 23 31 1 26 34 1 27 33 1 28 34 1 29 31 1 30 33 1 32 33 1 32 34 1', '34 37 H 18.45 -6.26 H 15.93 -8.95 H 15.10 -6.26 H 15.57 -9.66 C 14.35 -14.28 C 14.35 -17.22 C 18.01 -16.35 C 19.28 -9.93 C 17.86 -9.02 O 13.13 -15.09 O 19.22 -14.28 C 13.02 -10.70 C 16.77 -3.98 C 13.02 -12.11 C 18.01 -4.85 C 14.35 -9.93 C 15.57 -13.69 C 18.01 -12.11 C 18.01 -7.67 O 15.57 -15.09 O 15.57 -4.85 O 16.77 -14.28 O 15.57 -7.67 C 14.35 -15.80 C 18.01 -14.95 C 14.35 -12.82 C 18.01 -10.70 C 16.77 -12.82 C 17.49 -6.26 C 16.77 -8.53 C 16.04 -6.26 C 15.57 -10.70 C 16.77 -9.93 C 15.57 -12.11 29 1 -1 30 2 -2 31 3 -1 32 4 -1 5 26 2 6 24 1 7 25 1 27 8 -2 33 9 -2 10 24 2 11 25 2 12 14 1 12 16 1 13 15 1 13 21 1 14 26 1 15 29 1 16 32 1 17 20 1 34 17 -2 18 27 1 18 28 1 19 29 1 19 30 1 20 24 1 21 31 1 22 25 1 28 22 -2 23 30 1 23 31 1 26 34 1 27 33 1 28 34 1 29 31 1 30 33 1 32 33 1 32 34 1', '34 37 H 18.45 -6.26 H 15.93 -8.95 H 15.10 -6.26 H 15.57 -9.66 C:106 14.35 -14.28 C:21 14.35 -17.22 C:21 18.01 -16.35 C:16 19.28 -9.93 C:14 17.86 -9.02 O 13.13 -15.09 O 19.22 -14.28 C:29 13.02 -10.70 C:68 16.77 -3.98 C:32 13.02 -12.11 C:34 18.01 -4.85 C:23 14.35 -9.93 C:61 15.57 -13.69 C:33 18.01 -12.11 C:33 18.01 -7.67 O 15.57 -15.09 O 15.57 -4.85 O 16.77 -14.28 O 15.57 -7.67 C:171 14.35 -15.80 C:171 18.01 -14.95 C:152 14.35 -12.82 C:36 18.01 -10.70 C:75 16.77 -12.82 C:50 17.49 -6.26 C:86 16.77 -8.53 C:108 16.04 -6.26 C:42 15.57 -10.70 C:41 16.77 -9.93 C:49 15.57 -12.11 29 1 -1 30 2 -2 31 3 -1 32 4 -1 5 26 2 6 24 1 7 25 1 27 8 -2 33 9 -2 10 24 2 11 25 2 12 14 1 12 16 1 13 15 1 13 21 1 14 26 1 15 29 1 16 32 1 17 20 1 34 17 -2 18 27 1 18 28 1 19 29 1 19 30 1 20 24 1 21 31 1 22 25 1 28 22 -2 23 30 1 23 31 1 26 34 1 27 33 1 28 34 1 29 31 1 30 33 1 32 33 1 32 34 1', 'C24H36O6', 420.285, 'C', 'np96_668_3', 3121, '', '', '1', 1, NULL, NULL),
(12112, 'lupulin D', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:13]15[CH2:14][C@H:15](O[CH3:15001])O[C@@:16]1([H])O[C@:11]([H])([C@@:9]2([CH3:20])[C@H:8]([CH3:17])[CH2:7][C@H:6](O[C:6001]([CH3:6002])=O)[C@:5]3([CH2:19]O[C:19001]([CH3:19002])=O)[C@:10]2([H])[CH2:1][CH2:2][CH2:3][C@:4]34[CH2:18]O4)[CH2:12]5', '[H][C@]15C[C@H](OC)O[C@@]1([H])O[C@]([H])([C@@]2(C)[C@H](C)C[C@H](OC(C)=O)[C@]3(COC(C)=O)[C@]2([H])CCC[C@]34CO4)C5', '[H][C@:40]15[CH2:33][C@H:105](O[CH3:55])O[C@@:107]1([H])O[C@:84]([H])([C@@:40]2([CH3:14])[C@H:36]([CH3:16])[CH2:33][C@H:72](O[C:170]([CH3:21])=O)[C@:46]3([CH2:62]O[C:171]([CH3:21])=O)[C@:49]2([H])[CH2:22][CH2:25][CH2:38][C@:65]34[CH2:48]O4)[CH2:32]5', '37 41 H 18.41 -7.29 H 15.91 -9.98 H 15.07 -7.29 H 15.54 -10.68 C:15001 17.95 -2.92 C:19002 14.33 -18.21 C:6002 17.95 -17.45 C:17 19.25 -10.96 C:20 17.82 -10.05 O 13.12 -16.09 O 19.17 -15.29 C:2 13.01 -11.73 C:1 14.33 -10.96 C:3 13.01 -13.13 C:19 15.54 -14.69 C:18 14.33 -15.29 C:7 17.95 -13.13 C:14 17.95 -5.89 C:12 17.95 -8.71 O 16.74 -3.63 O 15.54 -16.09 O 13.01 -14.59 O 16.74 -15.29 O 15.54 -5.89 O 15.54 -8.71 C:19001 14.33 -16.80 C:6001 17.95 -16.01 C:8 17.95 -11.73 C:15 16.74 -5.03 C:6 16.74 -13.83 C:13 17.46 -7.29 C:11 16.74 -9.56 C:16 16.02 -7.29 C:10 15.54 -11.73 C:4 14.33 -13.83 C:9 16.74 -10.96 C:5 15.54 -13.13 31 1 -1 32 2 -2 33 3 -1 34 4 -1 5 20 1 6 26 1 7 27 1 28 8 -2 36 9 -2 10 26 2 11 27 2 12 13 1 12 14 1 13 34 1 14 35 1 15 21 1 37 15 -2 16 22 1 35 16 -1 17 28 1 17 30 1 18 29 1 18 31 1 19 31 1 19 32 1 29 20 -1 21 26 1 35 22 -2 23 27 1 30 23 -2 24 29 1 24 33 1 25 32 1 25 33 1 28 36 1 30 37 1 31 33 1 32 36 1 34 36 1 34 37 1 35 37 1', '37 41 H 18.41 -7.29 H 15.91 -9.98 H 15.07 -7.29 H 15.54 -10.68 C 17.95 -2.92 C 14.33 -18.21 C 17.95 -17.45 C 19.25 -10.96 C 17.82 -10.05 O 13.12 -16.09 O 19.17 -15.29 C 13.01 -11.73 C 14.33 -10.96 C 13.01 -13.13 C 15.54 -14.69 C 14.33 -15.29 C 17.95 -13.13 C 17.95 -5.89 C 17.95 -8.71 O 16.74 -3.63 O 15.54 -16.09 O 13.01 -14.59 O 16.74 -15.29 O 15.54 -5.89 O 15.54 -8.71 C 14.33 -16.80 C 17.95 -16.01 C 17.95 -11.73 C 16.74 -5.03 C 16.74 -13.83 C 17.46 -7.29 C 16.74 -9.56 C 16.02 -7.29 C 15.54 -11.73 C 14.33 -13.83 C 16.74 -10.96 C 15.54 -13.13 31 1 -1 32 2 -2 33 3 -1 34 4 -1 5 20 1 6 26 1 7 27 1 28 8 -2 36 9 -2 10 26 2 11 27 2 12 13 1 12 14 1 13 34 1 14 35 1 15 21 1 37 15 -2 16 22 1 35 16 -1 17 28 1 17 30 1 18 29 1 18 31 1 19 31 1 19 32 1 29 20 -1 21 26 1 35 22 -2 23 27 1 30 23 -2 24 29 1 24 33 1 25 32 1 25 33 1 28 36 1 30 37 1 31 33 1 32 36 1 34 36 1 34 37 1 35 37 1', '37 41 H 18.41 -7.29 H 15.91 -9.98 H 15.07 -7.29 H 15.54 -10.68 C:55 17.95 -2.92 C:21 14.33 -18.21 C:21 17.95 -17.45 C:16 19.25 -10.96 C:14 17.82 -10.05 O 13.12 -16.09 O 19.17 -15.29 C:25 13.01 -11.73 C:22 14.33 -10.96 C:38 13.01 -13.13 C:62 15.54 -14.69 C:48 14.33 -15.29 C:33 17.95 -13.13 C:33 17.95 -5.89 C:32 17.95 -8.71 O 16.74 -3.63 O 15.54 -16.09 O 13.01 -14.59 O 16.74 -15.29 O 15.54 -5.89 O 15.54 -8.71 C:171 14.33 -16.80 C:170 17.95 -16.01 C:36 17.95 -11.73 C:105 16.74 -5.03 C:72 16.74 -13.83 C:40 17.46 -7.29 C:84 16.74 -9.56 C:107 16.02 -7.29 C:49 15.54 -11.73 C:65 14.33 -13.83 C:40 16.74 -10.96 C:46 15.54 -13.13 31 1 -1 32 2 -2 33 3 -1 34 4 -1 5 20 1 6 26 1 7 27 1 28 8 -2 36 9 -2 10 26 2 11 27 2 12 13 1 12 14 1 13 34 1 14 35 1 15 21 1 37 15 -2 16 22 1 35 16 -1 17 28 1 17 30 1 18 29 1 18 31 1 19 31 1 19 32 1 29 20 -1 21 26 1 35 22 -2 23 27 1 30 23 -2 24 29 1 24 33 1 25 32 1 25 33 1 28 36 1 30 37 1 31 33 1 32 36 1 34 36 1 34 37 1 35 37 1', 'C25H38O8', 466.294, 'C', 'np96_668_4', 3121, '', '', '1', 1, NULL, NULL),
(12113, 'Muoecrystal  M', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@@:109]19[CH2:111][CH2:112][C@H:113]2[CH2:114][C@:108]1([C:115](=O)[C:116]23[CH2:117][CH2:17][C:16]34[C:15](=O)[C@:8]57[CH2:14][C@@H:13]4[CH2:12][CH2:11][C@@:9]5([H])[C@:10]68[CH2:1][CH2:2][C@H:3](O[C:3001]([CH3:3002])=O)[C@@:4]([CH3:18])([CH2:19]O[C:19001]([CH3:19002])=O)[C@@:5]6([H])[C@H:6](O)[C@:7]7(O)O[CH2:20]8)[C@@:107]%11(O)O[CH2:120][C@:110]9%10[CH2:101][CH2:102][C@H:103](O[C:103001]([CH3:103002])=O)[C@@:104]([CH3:118])([CH2:119]O[C:119001]([CH3:119002])=O)[C@@:105]%10([H])[C@@H:106]%11O', '[H][C@@]19CC[C@H]2C[C@]1(C(=O)C23CCC34C(=O)[C@]57C[C@@H]4CC[C@@]5([H])[C@]68CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]6([H])[C@H](O)[C@]7(O)OC8)[C@@]%11(O)OC[C@]9%10CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]%10([H])[C@@H]%11O', '[H][C@@:51]19[CH2:16][CH2:22][C@H:34]2[CH2:27][C@:62]1([C:228](=O)[C:65]23[CH2:25][CH2:25][C:65]34[C:228](=O)[C@:62]57[CH2:27][C@@H:34]4[CH2:22][CH2:16][C@@:51]5([H])[C@:36]68[CH2:23][CH2:23][C@H:73](O[C:171]([CH3:21])=O)[C@@:41]([CH3:21])([CH2:67]O[C:170]([CH3:20])=O)[C@@:58]6([H])[C@H:73](O)[C@:96]7(O)O[CH2:67]8)[C@@:96]%11(O)O[CH2:67][C@:36]9%10[CH2:23][CH2:23][C@H:73](O[C:171]([CH3:21])=O)[C@@:41]([CH3:21])([CH2:67]O[C:170]([CH3:20])=O)[C@@:58]%10([H])[C@@H:73]%11O', '68 78 H 21.64 -8.90 H 11.76 -8.88 H 22.73 -10.90 H 10.63 -10.90 C:119002 22.81 -15.16 C:19002 8.03 -14.98 C:103002 27.41 -12.67 C:3002 4.87 -10.47 C:118 24.81 -11.61 C:18 10.37 -11.61 O 21.07 -13.53 O 6.51 -13.28 O 25.04 -12.67 O 6.04 -8.54 O 18.37 -10.09 O 15.00 -10.09 O 21.62 -12.04 O 11.76 -11.96 O 19.21 -10.47 O 14.04 -10.56 C:112 20.48 -5.96 C:12 12.87 -5.96 C:102 25.04 -8.62 C:2 8.31 -8.62 C:111 21.64 -6.66 C:11 11.76 -6.66 C:101 23.88 -7.96 C:1 9.48 -7.96 C:117 18.04 -6.06 C:17 15.43 -6.06 C:119 22.96 -11.53 C:19 8.49 -11.53 C:120 22.73 -7.31 C:20 10.63 -7.31 C:114 19.34 -7.96 C:14 14.04 -7.96 O 23.36 -12.81 O 8.75 -12.81 O 22.08 -9.33 O 11.63 -9.58 O 26.24 -10.56 O 7.14 -10.56 C:119001 22.41 -13.84 C:19001 7.76 -13.69 C:103001 26.24 -11.96 C:3001 6.04 -9.85 C:115 18.96 -8.90 C:15 14.41 -8.90 C:113 19.34 -6.66 C:13 14.04 -6.66 C:103 25.04 -9.94 C:3 8.31 -9.94 C:106 21.64 -10.64 C:6 11.76 -10.64 C:109 21.64 -7.96 C:9 11.76 -7.96 C:104 23.88 -10.64 C:4 9.48 -10.64 C:105 22.73 -9.94 C:5 10.63 -9.94 C:107 20.48 -9.94 C:7 12.87 -9.94 C:110 22.73 -8.62 C:10 10.63 -8.62 C:116 18.04 -7.58 C:16 15.43 -7.58 C:108 20.48 -8.62 C:8 12.87 -8.62 55 1 -2 56 2 -1 59 3 -2 60 4 -1 5 43 1 6 44 1 7 45 1 8 46 1 57 9 -2 58 10 -1 11 43 2 12 44 2 13 45 2 14 46 2 15 47 2 16 48 2 53 17 -2 54 18 -1 61 19 -2 62 20 -1 21 25 1 21 49 1 22 26 1 22 50 1 23 27 1 23 51 1 24 28 1 24 52 1 25 55 1 26 56 1 27 63 1 28 64 1 29 30 1 29 65 1 30 66 1 31 37 1 57 31 -1 32 38 1 58 32 -2 33 39 1 63 33 -1 34 40 1 64 34 -2 49 35 -1 67 35 -1 50 36 -2 68 36 -2 37 43 1 38 44 1 39 61 1 40 62 1 41 45 1 51 41 -2 42 46 1 52 42 -1 47 65 1 47 67 1 48 66 1 48 68 1 49 65 1 50 66 1 51 57 1 52 58 1 53 59 1 53 61 1 54 60 1 54 62 1 55 63 1 55 67 1 56 64 1 56 68 1 57 59 1 58 60 1 59 63 1 60 64 1 61 67 1 62 68 1 65 66 1', '68 78 H 21.64 -8.90 H 11.76 -8.88 H 22.73 -10.90 H 10.63 -10.90 C 22.81 -15.16 C 8.03 -14.98 C 27.41 -12.67 C 4.87 -10.47 C 24.81 -11.61 C 10.37 -11.61 O 21.07 -13.53 O 6.51 -13.28 O 25.04 -12.67 O 6.04 -8.54 O 18.37 -10.09 O 15.00 -10.09 O 21.62 -12.04 O 11.76 -11.96 O 19.21 -10.47 O 14.04 -10.56 C 20.48 -5.96 C 12.87 -5.96 C 25.04 -8.62 C 8.31 -8.62 C 21.64 -6.66 C 11.76 -6.66 C 23.88 -7.96 C 9.48 -7.96 C 18.04 -6.06 C 15.43 -6.06 C 22.96 -11.53 C 8.49 -11.53 C 22.73 -7.31 C 10.63 -7.31 C 19.34 -7.96 C 14.04 -7.96 O 23.36 -12.81 O 8.75 -12.81 O 22.08 -9.33 O 11.63 -9.58 O 26.24 -10.56 O 7.14 -10.56 C 22.41 -13.84 C 7.76 -13.69 C 26.24 -11.96 C 6.04 -9.85 C 18.96 -8.90 C 14.41 -8.90 C 19.34 -6.66 C 14.04 -6.66 C 25.04 -9.94 C 8.31 -9.94 C 21.64 -10.64 C 11.76 -10.64 C 21.64 -7.96 C 11.76 -7.96 C 23.88 -10.64 C 9.48 -10.64 C 22.73 -9.94 C 10.63 -9.94 C 20.48 -9.94 C 12.87 -9.94 C 22.73 -8.62 C 10.63 -8.62 C 18.04 -7.58 C 15.43 -7.58 C 20.48 -8.62 C 12.87 -8.62 55 1 -2 56 2 -1 59 3 -2 60 4 -1 5 43 1 6 44 1 7 45 1 8 46 1 57 9 -2 58 10 -1 11 43 2 12 44 2 13 45 2 14 46 2 15 47 2 16 48 2 53 17 -2 54 18 -1 61 19 -2 62 20 -1 21 25 1 21 49 1 22 26 1 22 50 1 23 27 1 23 51 1 24 28 1 24 52 1 25 55 1 26 56 1 27 63 1 28 64 1 29 30 1 29 65 1 30 66 1 31 37 1 57 31 -1 32 38 1 58 32 -2 33 39 1 63 33 -1 34 40 1 64 34 -2 49 35 -1 67 35 -1 50 36 -2 68 36 -2 37 43 1 38 44 1 39 61 1 40 62 1 41 45 1 51 41 -2 42 46 1 52 42 -1 47 65 1 47 67 1 48 66 1 48 68 1 49 65 1 50 66 1 51 57 1 52 58 1 53 59 1 53 61 1 54 60 1 54 62 1 55 63 1 55 67 1 56 64 1 56 68 1 57 59 1 58 60 1 59 63 1 60 64 1 61 67 1 62 68 1 65 66 1', '68 78 H 21.64 -8.90 H 11.76 -8.88 H 22.73 -10.90 H 10.63 -10.90 C:20 22.81 -15.16 C:20 8.03 -14.98 C:21 27.41 -12.67 C:21 4.87 -10.47 C:21 24.81 -11.61 C:21 10.37 -11.61 O 21.07 -13.53 O 6.51 -13.28 O 25.04 -12.67 O 6.04 -8.54 O 18.37 -10.09 O 15.00 -10.09 O 21.62 -12.04 O 11.76 -11.96 O 19.21 -10.47 O 14.04 -10.56 C:22 20.48 -5.96 C:22 12.87 -5.96 C:23 25.04 -8.62 C:23 8.31 -8.62 C:16 21.64 -6.66 C:16 11.76 -6.66 C:23 23.88 -7.96 C:23 9.48 -7.96 C:25 18.04 -6.06 C:25 15.43 -6.06 C:67 22.96 -11.53 C:67 8.49 -11.53 C:67 22.73 -7.31 C:67 10.63 -7.31 C:27 19.34 -7.96 C:27 14.04 -7.96 O 23.36 -12.81 O 8.75 -12.81 O 22.08 -9.33 O 11.63 -9.58 O 26.24 -10.56 O 7.14 -10.56 C:170 22.41 -13.84 C:170 7.76 -13.69 C:171 26.24 -11.96 C:171 6.04 -9.85 C:228 18.96 -8.90 C:228 14.41 -8.90 C:34 19.34 -6.66 C:34 14.04 -6.66 C:73 25.04 -9.94 C:73 8.31 -9.94 C:73 21.64 -10.64 C:73 11.76 -10.64 C:51 21.64 -7.96 C:51 11.76 -7.96 C:41 23.88 -10.64 C:41 9.48 -10.64 C:58 22.73 -9.94 C:58 10.63 -9.94 C:96 20.48 -9.94 C:96 12.87 -9.94 C:36 22.73 -8.62 C:36 10.63 -8.62 C:65 18.04 -7.58 C:65 15.43 -7.58 C:62 20.48 -8.62 C:62 12.87 -8.62 55 1 -2 56 2 -1 59 3 -2 60 4 -1 5 43 1 6 44 1 7 45 1 8 46 1 57 9 -2 58 10 -1 11 43 2 12 44 2 13 45 2 14 46 2 15 47 2 16 48 2 53 17 -2 54 18 -1 61 19 -2 62 20 -1 21 25 1 21 49 1 22 26 1 22 50 1 23 27 1 23 51 1 24 28 1 24 52 1 25 55 1 26 56 1 27 63 1 28 64 1 29 30 1 29 65 1 30 66 1 31 37 1 57 31 -1 32 38 1 58 32 -2 33 39 1 63 33 -1 34 40 1 64 34 -2 49 35 -1 67 35 -1 50 36 -2 68 36 -2 37 43 1 38 44 1 39 61 1 40 62 1 41 45 1 51 41 -2 42 46 1 52 42 -1 47 65 1 47 67 1 48 66 1 48 68 1 49 65 1 50 66 1 51 57 1 52 58 1 53 59 1 53 61 1 54 60 1 54 62 1 55 63 1 55 67 1 56 64 1 56 68 1 57 59 1 58 60 1 59 63 1 60 64 1 61 67 1 62 68 1 65 66 1', 'C48H64O16', 896.536, 'C', 'ph35_725_1', 3122, '', '', '1', 1, NULL, NULL),
(12114, 'maoecrystal  J', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@@:9]13[CH2:11][CH2:12][C@H:13]2[CH2:14][C@:8]1([C:15](=O)[C:16]2=[CH2:17])[C@@:7]5(O)O[CH2:20][C@:10]34[CH2:1][CH2:2][C@H:3](O[C:3001]([CH3:3002])=O)[C@@:4]([CH3:18])([CH2:19]O[C:19001]([CH3:19002])=O)[C@@:5]4([H])[C@@H:6]5O', '[H][C@@]13CC[C@H]2C[C@]1(C(=O)C2=C)[C@@]5(O)OC[C@]34CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]4([H])[C@@H]5O', '[H][C@@:50]13[CH2:17][CH2:29][C@H:35]2[CH2:27][C@:60]1([C:210](=O)[C:154]2=[CH2:117])[C@@:96]5(O)O[CH2:66][C@:36]34[CH2:22][CH2:23][C@H:73](O[C:171]([CH3:21])=O)[C@@:41]([CH3:22])([CH2:67]O[C:170]([CH3:21])=O)[C@@:57]4([H])[C@@H:73]5O', '34 38 H 17.26 -8.95 H 16.08 -11.03 C:17 22.14 -7.29 C:19002 13.53 -15.30 C:3002 10.09 -10.67 C:18 15.80 -11.77 O 11.88 -13.59 O 11.30 -8.63 O 20.57 -10.20 O 17.26 -12.12 O 19.70 -10.59 C:12 18.47 -5.90 C:2 13.67 -8.63 C:11 17.28 -6.59 C:1 14.86 -7.98 C:19 13.87 -11.68 C:20 16.08 -7.29 C:14 19.65 -7.98 O 14.19 -13.02 O 17.16 -9.60 O 12.48 -10.67 C:19001 13.20 -13.97 C:3001 11.30 -10.00 C:16 20.78 -7.57 C:15 20.00 -8.95 C:13 19.65 -6.59 C:3 13.67 -10.00 C:6 17.28 -10.75 C:9 17.28 -7.98 C:5 16.08 -10.00 C:4 14.86 -10.75 C:7 18.47 -10.00 C:10 16.08 -8.63 C:8 18.47 -8.67 29 1 -1 30 2 -1 3 24 2 4 22 1 5 23 1 31 6 -1 7 22 2 8 23 2 9 25 2 28 10 -1 32 11 -1 12 14 1 12 26 1 13 15 1 13 27 1 14 29 1 15 33 1 16 19 1 31 16 -2 17 20 1 33 17 -2 26 18 -2 34 18 -2 19 22 1 20 32 1 21 23 1 27 21 -1 24 25 1 24 26 1 25 34 1 27 31 1 28 30 1 28 32 1 29 33 1 29 34 1 30 31 1 30 33 1 32 34 1', '34 38 H 17.26 -8.95 H 16.08 -11.03 C 22.14 -7.29 C 13.53 -15.30 C 10.09 -10.67 C 15.80 -11.77 O 11.88 -13.59 O 11.30 -8.63 O 20.57 -10.20 O 17.26 -12.12 O 19.70 -10.59 C 18.47 -5.90 C 13.67 -8.63 C 17.28 -6.59 C 14.86 -7.98 C 13.87 -11.68 C 16.08 -7.29 C 19.65 -7.98 O 14.19 -13.02 O 17.16 -9.60 O 12.48 -10.67 C 13.20 -13.97 C 11.30 -10.00 C 20.78 -7.57 C 20.00 -8.95 C 19.65 -6.59 C 13.67 -10.00 C 17.28 -10.75 C 17.28 -7.98 C 16.08 -10.00 C 14.86 -10.75 C 18.47 -10.00 C 16.08 -8.63 C 18.47 -8.67 29 1 -1 30 2 -1 3 24 2 4 22 1 5 23 1 31 6 -1 7 22 2 8 23 2 9 25 2 28 10 -1 32 11 -1 12 14 1 12 26 1 13 15 1 13 27 1 14 29 1 15 33 1 16 19 1 31 16 -2 17 20 1 33 17 -2 26 18 -2 34 18 -2 19 22 1 20 32 1 21 23 1 27 21 -1 24 25 1 24 26 1 25 34 1 27 31 1 28 30 1 28 32 1 29 33 1 29 34 1 30 31 1 30 33 1 32 34 1', '34 38 H 17.26 -8.95 H 16.08 -11.03 C:117 22.14 -7.29 C:21 13.53 -15.30 C:21 10.09 -10.67 C:22 15.80 -11.77 O 11.88 -13.59 O 11.30 -8.63 O 20.57 -10.20 O 17.26 -12.12 O 19.70 -10.59 C:29 18.47 -5.90 C:23 13.67 -8.63 C:17 17.28 -6.59 C:22 14.86 -7.98 C:67 13.87 -11.68 C:66 16.08 -7.29 C:27 19.65 -7.98 O 14.19 -13.02 O 17.16 -9.60 O 12.48 -10.67 C:170 13.20 -13.97 C:171 11.30 -10.00 C:154 20.78 -7.57 C:210 20.00 -8.95 C:35 19.65 -6.59 C:73 13.67 -10.00 C:73 17.28 -10.75 C:50 17.28 -7.98 C:57 16.08 -10.00 C:41 14.86 -10.75 C:96 18.47 -10.00 C:36 16.08 -8.63 C:60 18.47 -8.67 29 1 -1 30 2 -1 3 24 2 4 22 1 5 23 1 31 6 -1 7 22 2 8 23 2 9 25 2 28 10 -1 32 11 -1 12 14 1 12 26 1 13 15 1 13 27 1 14 29 1 15 33 1 16 19 1 31 16 -2 17 20 1 33 17 -2 26 18 -2 34 18 -2 19 22 1 20 32 1 21 23 1 27 21 -1 24 25 1 24 26 1 25 34 1 27 31 1 28 30 1 28 32 1 29 33 1 29 34 1 30 31 1 30 33 1 32 34 1', 'C24H32O8', 448.268, 'C', 'ph35_725_2', 3122, '', '', '1', 1, NULL, NULL),
(12115, '', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@@:109]19[CH2:111][CH2:112][C@H:113]2[CH2:114][C@:108]1([C:115](=O)[C:116]23[CH2:117][CH2:17][C:16]34[C:15](=O)[C@:8]57[CH2:14][C@@H:13]4[CH2:12][CH2:11][C@@:9]5([H])[C@:10]68[CH2:1][CH2:2][C@H:3](O[C:3001]([CH3:3002])=O)[C@@:4]([CH3:18])([CH2:19]O[C:19001]([CH3:19002])=O)[C@@:5]6([H])[C@H:6](O)[C@:7]7(O[C:7001]([CH3:7002])=O)O[CH2:20]8)[C@@:107]%11(O)O[CH2:120][C@:110]9%10[CH2:101][CH2:102][C@H:103](O[C:103001]([CH3:103002])=O)[C@@:104]([CH3:118])([CH2:119]O[C:119001]([CH3:119002])=O)[C@@:105]%10([H])[C@@H:106]%11O', '[H][C@@]19CC[C@H]2C[C@]1(C(=O)C23CCC34C(=O)[C@]57C[C@@H]4CC[C@@]5([H])[C@]68CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]6([H])[C@H](O)[C@]7(OC(C)=O)OC8)[C@@]%11(O)OC[C@]9%10CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]%10([H])[C@@H]%11O', '[H][C@@:51]19[CH2:16][CH2:22][C@H:33]2[CH2:27][C@:62]1([C:228](=O)[C:65]23[CH2:25][CH2:25][C:65]34[C:227](=O)[C@:62]57[CH2:27][C@@H:34]4[CH2:22][CH2:16][C@@:51]5([H])[C@:36]68[CH2:23][CH2:23][C@H:73](O[C:171]([CH3:21])=O)[C@@:42]([CH3:21])([CH2:66]O[C:168]([CH3:21])=O)[C@@:57]6([H])[C@H:67](O)[C@:102]7(O[C:170]([CH3:20])=O)O[CH2:67]8)[C@@:96]%11(O)O[CH2:67][C@:36]9%10[CH2:23][CH2:23][C@H:73](O[C:171]([CH3:21])=O)[C@@:41]([CH3:21])([CH2:67]O[C:170]([CH3:20])=O)[C@@:58]%10([H])[C@@H:73]%11O', '71 81 H 21.63 -8.90 H 11.76 -8.88 H 22.72 -10.90 H 10.63 -10.90 C:119002 22.81 -15.16 C:19002 8.03 -14.98 C:103002 27.41 -12.68 C:3002 4.87 -10.47 C:7002 15.27 -12.66 C:118 24.81 -11.61 C:18 10.37 -11.61 O 21.06 -13.53 O 6.51 -13.28 O 25.04 -12.68 O 6.04 -8.54 O 12.85 -12.67 O 18.37 -10.09 O 15.00 -10.09 O 21.61 -12.04 O 11.76 -11.96 O 19.21 -10.47 C:112 20.47 -5.96 C:12 12.85 -5.96 C:102 25.04 -8.62 C:2 8.31 -8.62 C:111 21.61 -6.66 C:11 11.76 -6.66 C:101 23.88 -7.96 C:1 9.48 -7.96 C:117 18.04 -6.06 C:17 15.43 -6.06 C:119 22.96 -11.53 C:19 8.49 -11.53 C:120 22.72 -7.31 C:20 10.63 -7.31 C:114 19.34 -7.96 C:14 14.05 -7.96 O 23.36 -12.82 O 8.75 -12.82 O 22.07 -9.33 O 11.63 -9.58 O 26.24 -10.56 O 7.14 -10.56 O 14.05 -10.56 C:119001 22.40 -13.84 C:19001 7.76 -13.69 C:103001 26.24 -11.96 C:3001 6.04 -9.85 C:7001 14.05 -11.96 C:115 18.96 -8.90 C:15 14.41 -8.90 C:113 19.34 -6.66 C:13 14.05 -6.66 C:103 25.04 -9.94 C:3 8.31 -9.94 C:106 21.63 -10.64 C:6 11.76 -10.64 C:109 21.61 -7.96 C:9 11.76 -7.96 C:104 23.88 -10.64 C:4 9.48 -10.64 C:105 22.72 -9.94 C:5 10.63 -9.94 C:107 20.47 -9.94 C:110 22.72 -8.62 C:10 10.63 -8.62 C:7 12.88 -9.94 C:116 18.04 -7.58 C:16 15.43 -7.58 C:108 20.47 -8.62 C:8 12.88 -8.62 58 1 -2 59 2 -1 62 3 -2 63 4 -1 5 45 1 6 46 1 7 47 1 8 48 1 9 49 1 60 10 -2 61 11 -1 12 45 2 13 46 2 14 47 2 15 48 2 16 49 2 17 50 2 18 51 2 56 19 -2 57 20 -1 64 21 -2 22 26 1 22 52 1 23 27 1 23 53 1 24 28 1 24 54 1 25 29 1 25 55 1 26 58 1 27 59 1 28 65 1 29 66 1 30 31 1 30 68 1 31 69 1 32 38 1 60 32 -1 33 39 1 61 33 -2 34 40 1 65 34 -1 35 41 1 66 35 -2 52 36 -1 70 36 -1 53 37 -2 71 37 -2 38 45 1 39 46 1 40 64 1 41 67 1 42 47 1 54 42 -2 43 48 1 55 43 -1 44 49 1 67 44 -1 50 68 1 50 70 1 51 69 1 51 71 1 52 68 1 53 69 1 54 60 1 55 61 1 56 62 1 56 64 1 57 63 1 57 67 1 58 65 1 58 70 1 59 66 1 59 71 1 60 62 1 61 63 1 62 65 1 63 66 1 64 70 1 67 71 1 68 69 1', '71 81 H 21.63 -8.90 H 11.76 -8.88 H 22.72 -10.90 H 10.63 -10.90 C 22.81 -15.16 C 8.03 -14.98 C 27.41 -12.68 C 4.87 -10.47 C 15.27 -12.66 C 24.81 -11.61 C 10.37 -11.61 O 21.06 -13.53 O 6.51 -13.28 O 25.04 -12.68 O 6.04 -8.54 O 12.85 -12.67 O 18.37 -10.09 O 15.00 -10.09 O 21.61 -12.04 O 11.76 -11.96 O 19.21 -10.47 C 20.47 -5.96 C 12.85 -5.96 C 25.04 -8.62 C 8.31 -8.62 C 21.61 -6.66 C 11.76 -6.66 C 23.88 -7.96 C 9.48 -7.96 C 18.04 -6.06 C 15.43 -6.06 C 22.96 -11.53 C 8.49 -11.53 C 22.72 -7.31 C 10.63 -7.31 C 19.34 -7.96 C 14.05 -7.96 O 23.36 -12.82 O 8.75 -12.82 O 22.07 -9.33 O 11.63 -9.58 O 26.24 -10.56 O 7.14 -10.56 O 14.05 -10.56 C 22.40 -13.84 C 7.76 -13.69 C 26.24 -11.96 C 6.04 -9.85 C 14.05 -11.96 C 18.96 -8.90 C 14.41 -8.90 C 19.34 -6.66 C 14.05 -6.66 C 25.04 -9.94 C 8.31 -9.94 C 21.63 -10.64 C 11.76 -10.64 C 21.61 -7.96 C 11.76 -7.96 C 23.88 -10.64 C 9.48 -10.64 C 22.72 -9.94 C 10.63 -9.94 C 20.47 -9.94 C 22.72 -8.62 C 10.63 -8.62 C 12.88 -9.94 C 18.04 -7.58 C 15.43 -7.58 C 20.47 -8.62 C 12.88 -8.62 58 1 -2 59 2 -1 62 3 -2 63 4 -1 5 45 1 6 46 1 7 47 1 8 48 1 9 49 1 60 10 -2 61 11 -1 12 45 2 13 46 2 14 47 2 15 48 2 16 49 2 17 50 2 18 51 2 56 19 -2 57 20 -1 64 21 -2 22 26 1 22 52 1 23 27 1 23 53 1 24 28 1 24 54 1 25 29 1 25 55 1 26 58 1 27 59 1 28 65 1 29 66 1 30 31 1 30 68 1 31 69 1 32 38 1 60 32 -1 33 39 1 61 33 -2 34 40 1 65 34 -1 35 41 1 66 35 -2 52 36 -1 70 36 -1 53 37 -2 71 37 -2 38 45 1 39 46 1 40 64 1 41 67 1 42 47 1 54 42 -2 43 48 1 55 43 -1 44 49 1 67 44 -1 50 68 1 50 70 1 51 69 1 51 71 1 52 68 1 53 69 1 54 60 1 55 61 1 56 62 1 56 64 1 57 63 1 57 67 1 58 65 1 58 70 1 59 66 1 59 71 1 60 62 1 61 63 1 62 65 1 63 66 1 64 70 1 67 71 1 68 69 1', '71 81 H 21.63 -8.90 H 11.76 -8.88 H 22.72 -10.90 H 10.63 -10.90 C:20 22.81 -15.16 C:21 8.03 -14.98 C:21 27.41 -12.68 C:21 4.87 -10.47 C:20 15.27 -12.66 C:21 24.81 -11.61 C:21 10.37 -11.61 O 21.06 -13.53 O 6.51 -13.28 O 25.04 -12.68 O 6.04 -8.54 O 12.85 -12.67 O 18.37 -10.09 O 15.00 -10.09 O 21.61 -12.04 O 11.76 -11.96 O 19.21 -10.47 C:22 20.47 -5.96 C:22 12.85 -5.96 C:23 25.04 -8.62 C:23 8.31 -8.62 C:16 21.61 -6.66 C:16 11.76 -6.66 C:23 23.88 -7.96 C:23 9.48 -7.96 C:25 18.04 -6.06 C:25 15.43 -6.06 C:67 22.96 -11.53 C:66 8.49 -11.53 C:67 22.72 -7.31 C:67 10.63 -7.31 C:27 19.34 -7.96 C:27 14.05 -7.96 O 23.36 -12.82 O 8.75 -12.82 O 22.07 -9.33 O 11.63 -9.58 O 26.24 -10.56 O 7.14 -10.56 O 14.05 -10.56 C:170 22.40 -13.84 C:168 7.76 -13.69 C:171 26.24 -11.96 C:171 6.04 -9.85 C:170 14.05 -11.96 C:228 18.96 -8.90 C:227 14.41 -8.90 C:33 19.34 -6.66 C:34 14.05 -6.66 C:73 25.04 -9.94 C:73 8.31 -9.94 C:73 21.63 -10.64 C:67 11.76 -10.64 C:51 21.61 -7.96 C:51 11.76 -7.96 C:41 23.88 -10.64 C:42 9.48 -10.64 C:58 22.72 -9.94 C:57 10.63 -9.94 C:96 20.47 -9.94 C:36 22.72 -8.62 C:36 10.63 -8.62 C:102 12.88 -9.94 C:65 18.04 -7.58 C:65 15.43 -7.58 C:62 20.47 -8.62 C:62 12.88 -8.62 58 1 -2 59 2 -1 62 3 -2 63 4 -1 5 45 1 6 46 1 7 47 1 8 48 1 9 49 1 60 10 -2 61 11 -1 12 45 2 13 46 2 14 47 2 15 48 2 16 49 2 17 50 2 18 51 2 56 19 -2 57 20 -1 64 21 -2 22 26 1 22 52 1 23 27 1 23 53 1 24 28 1 24 54 1 25 29 1 25 55 1 26 58 1 27 59 1 28 65 1 29 66 1 30 31 1 30 68 1 31 69 1 32 38 1 60 32 -1 33 39 1 61 33 -2 34 40 1 65 34 -1 35 41 1 66 35 -2 52 36 -1 70 36 -1 53 37 -2 71 37 -2 38 45 1 39 46 1 40 64 1 41 67 1 42 47 1 54 42 -2 43 48 1 55 43 -1 44 49 1 67 44 -1 50 68 1 50 70 1 51 69 1 51 71 1 52 68 1 53 69 1 54 60 1 55 61 1 56 62 1 56 64 1 57 63 1 57 67 1 58 65 1 58 70 1 59 66 1 59 71 1 60 62 1 61 63 1 62 65 1 63 66 1 64 70 1 67 71 1 68 69 1', 'C50H66O17', 938.557, 'C', 'ph35_725_3', 3122, '', '', '1', 1, NULL, NULL),
(12116, 'maoecrystal  J', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@@:9]13[CH2:11][CH2:12][C@H:13]2[CH2:14][C@:8]1([C:15](=O)[C:16]2=[CH2:17])[C@@:7]5(O[C:7001]([CH3:7002])=O)O[CH2:20][C@:10]34[CH2:1][CH2:2][C@H:3](O[C:3001]([CH3:3002])=O)[C@@:4]([CH3:18])([CH2:19]O[C:19001]([CH3:19002])=O)[C@@:5]4([H])[C@@H:6]5O', '[H][C@@]13CC[C@H]2C[C@]1(C(=O)C2=C)[C@@]5(OC(C)=O)OC[C@]34CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]4([H])[C@@H]5O', '[H][C@@:50]13[CH2:17][CH2:29][C@H:35]2[CH2:26][C@:60]1([C:209](=O)[C:153]2=[CH2:118])[C@@:101]5(O[C:170]([CH3:21])=O)O[CH2:67][C@:36]34[CH2:23][CH2:23][C@H:72](O[C:171]([CH3:21])=O)[C@@:41]([CH3:22])([CH2:67]O[C:168]([CH3:22])=O)[C@@:56]4([H])[C@@H:68]5O', '37 41 H 17.26 -8.95 H 16.08 -11.03 C:17 22.14 -7.29 C:19002 13.53 -15.30 C:3002 10.09 -10.67 C:7002 20.93 -12.68 C:18 15.80 -11.77 O 11.88 -13.59 O 11.30 -8.63 O 18.50 -12.70 O 20.57 -10.20 O 17.26 -12.12 C:12 18.50 -5.90 C:2 13.67 -8.63 C:11 17.26 -6.59 C:1 14.86 -7.98 C:19 13.87 -11.68 C:20 16.08 -7.29 C:14 19.65 -7.98 O 14.19 -13.02 O 17.16 -9.60 O 12.48 -10.67 O 19.71 -10.59 C:19001 13.20 -13.97 C:3001 11.30 -10.00 C:7001 19.71 -11.99 C:16 20.78 -7.57 C:15 20.00 -8.95 C:13 19.65 -6.59 C:3 13.67 -10.00 C:6 17.26 -10.75 C:9 17.26 -7.98 C:5 16.08 -10.00 C:4 14.86 -10.75 C:10 16.08 -8.63 C:7 18.47 -10.00 C:8 18.50 -8.67 32 1 -1 33 2 -1 3 27 2 4 24 1 5 25 1 6 26 1 34 7 -1 8 24 2 9 25 2 10 26 2 11 28 2 31 12 -1 13 15 1 13 29 1 14 16 1 14 30 1 15 32 1 16 35 1 17 20 1 34 17 -2 18 21 1 35 18 -2 29 19 -2 37 19 -2 20 24 1 21 36 1 22 25 1 30 22 -1 23 26 1 36 23 -1 27 28 1 27 29 1 28 37 1 30 34 1 31 33 1 31 36 1 32 35 1 32 37 1 33 34 1 33 35 1 36 37 1', '37 41 H 17.26 -8.95 H 16.08 -11.03 C 22.14 -7.29 C 13.53 -15.30 C 10.09 -10.67 C 20.93 -12.68 C 15.80 -11.77 O 11.88 -13.59 O 11.30 -8.63 O 18.50 -12.70 O 20.57 -10.20 O 17.26 -12.12 C 18.50 -5.90 C 13.67 -8.63 C 17.26 -6.59 C 14.86 -7.98 C 13.87 -11.68 C 16.08 -7.29 C 19.65 -7.98 O 14.19 -13.02 O 17.16 -9.60 O 12.48 -10.67 O 19.71 -10.59 C 13.20 -13.97 C 11.30 -10.00 C 19.71 -11.99 C 20.78 -7.57 C 20.00 -8.95 C 19.65 -6.59 C 13.67 -10.00 C 17.26 -10.75 C 17.26 -7.98 C 16.08 -10.00 C 14.86 -10.75 C 16.08 -8.63 C 18.47 -10.00 C 18.50 -8.67 32 1 -1 33 2 -1 3 27 2 4 24 1 5 25 1 6 26 1 34 7 -1 8 24 2 9 25 2 10 26 2 11 28 2 31 12 -1 13 15 1 13 29 1 14 16 1 14 30 1 15 32 1 16 35 1 17 20 1 34 17 -2 18 21 1 35 18 -2 29 19 -2 37 19 -2 20 24 1 21 36 1 22 25 1 30 22 -1 23 26 1 36 23 -1 27 28 1 27 29 1 28 37 1 30 34 1 31 33 1 31 36 1 32 35 1 32 37 1 33 34 1 33 35 1 36 37 1', '37 41 H 17.26 -8.95 H 16.08 -11.03 C:118 22.14 -7.29 C:22 13.53 -15.30 C:21 10.09 -10.67 C:21 20.93 -12.68 C:22 15.80 -11.77 O 11.88 -13.59 O 11.30 -8.63 O 18.50 -12.70 O 20.57 -10.20 O 17.26 -12.12 C:29 18.50 -5.90 C:23 13.67 -8.63 C:17 17.26 -6.59 C:23 14.86 -7.98 C:67 13.87 -11.68 C:67 16.08 -7.29 C:26 19.65 -7.98 O 14.19 -13.02 O 17.16 -9.60 O 12.48 -10.67 O 19.71 -10.59 C:168 13.20 -13.97 C:171 11.30 -10.00 C:170 19.71 -11.99 C:153 20.78 -7.57 C:209 20.00 -8.95 C:35 19.65 -6.59 C:72 13.67 -10.00 C:68 17.26 -10.75 C:50 17.26 -7.98 C:56 16.08 -10.00 C:41 14.86 -10.75 C:36 16.08 -8.63 C:101 18.47 -10.00 C:60 18.50 -8.67 32 1 -1 33 2 -1 3 27 2 4 24 1 5 25 1 6 26 1 34 7 -1 8 24 2 9 25 2 10 26 2 11 28 2 31 12 -1 13 15 1 13 29 1 14 16 1 14 30 1 15 32 1 16 35 1 17 20 1 34 17 -2 18 21 1 35 18 -2 29 19 -2 37 19 -2 20 24 1 21 36 1 22 25 1 30 22 -1 23 26 1 36 23 -1 27 28 1 27 29 1 28 37 1 30 34 1 31 33 1 31 36 1 32 35 1 32 37 1 33 34 1 33 35 1 36 37 1', 'C26H34O9', 490.289, 'C', 'ph35_725_4', 3122, '', '', '1', 1, NULL, NULL),
(12117, 'Rabdoshikoccin  A', '', 'Terpenoids', 'Diterpenoids', 'Miscellanea', '[H][C@@:13]13[CH:14]=[C:8]([C:15](=O)[C:16]1=[CH2:17])[C@H:7](O)[CH2:6][C@:5]2([H])[C@@:4]([CH3:19])([CH3:18])[C@H:3](O)[CH2:2][CH2:1][C@@:10]2([CH3:20])[C:9](=O)[CH2:11][CH2:12]3', '[H][C@@]13C=C(C(=O)C1=C)[C@H](O)C[C@]2([H])[C@@](C)(C)[C@H](O)CC[C@@]2(C)C(=O)CC3', '[H][C@@:44]13[CH:160]=[C:147]([C:195](=O)[C:147]1=[CH2:116])[C@H:64](O)[CH2:38][C@:43]2([H])[C@@:42]([CH3:17])([CH3:29])[C@H:77](O)[CH2:27][CH2:32][C@@:54]2([CH3:17])[C:215](=O)[CH2:31][CH2:26]3', '26 28 H 19.04 -7.01 H 15.15 -13.34 C:17 20.80 -8.74 C:19 12.82 -14.02 C:18 14.85 -14.11 C:20 15.15 -9.46 O 19.99 -11.31 O 17.07 -10.88 O 18.85 -13.01 O 11.41 -13.01 C:14 17.63 -9.25 C:11 16.19 -8.74 C:2 12.62 -10.88 C:12 17.16 -7.70 C:1 13.86 -10.16 C:6 16.39 -13.01 C:16 19.39 -9.01 C:15 18.96 -10.36 C:9 16.19 -10.16 C:8 17.63 -10.88 C:7 17.63 -12.32 C:3 12.62 -12.32 C:13 18.58 -7.81 C:4 13.86 -13.01 C:5 15.15 -12.32 C:10 15.15 -10.88 23 1 -2 25 2 -1 3 17 2 24 4 -2 24 5 -1 26 6 -2 7 18 2 8 19 2 21 9 -2 22 10 -2 11 20 2 11 23 1 12 14 1 12 19 1 13 15 1 13 22 1 14 23 1 15 26 1 16 21 1 16 25 1 17 18 1 17 23 1 18 20 1 19 26 1 20 21 1 22 24 1 24 25 1 25 26 1', '26 28 H 19.04 -7.01 H 15.15 -13.34 C 20.80 -8.74 C 12.82 -14.02 C 14.85 -14.11 C 15.15 -9.46 O 19.99 -11.31 O 17.07 -10.88 O 18.85 -13.01 O 11.41 -13.01 C 17.63 -9.25 C 16.19 -8.74 C 12.62 -10.88 C 17.16 -7.70 C 13.86 -10.16 C 16.39 -13.01 C 19.39 -9.01 C 18.96 -10.36 C 16.19 -10.16 C 17.63 -10.88 C 17.63 -12.32 C 12.62 -12.32 C 18.58 -7.81 C 13.86 -13.01 C 15.15 -12.32 C 15.15 -10.88 23 1 -2 25 2 -1 3 17 2 24 4 -2 24 5 -1 26 6 -2 7 18 2 8 19 2 21 9 -2 22 10 -2 11 20 2 11 23 1 12 14 1 12 19 1 13 15 1 13 22 1 14 23 1 15 26 1 16 21 1 16 25 1 17 18 1 17 23 1 18 20 1 19 26 1 20 21 1 22 24 1 24 25 1 25 26 1', '26 28 H 19.04 -7.01 H 15.15 -13.34 C:116 20.80 -8.74 C:17 12.82 -14.02 C:29 14.85 -14.11 C:17 15.15 -9.46 O 19.99 -11.31 O 17.07 -10.88 O 18.85 -13.01 O 11.41 -13.01 C:160 17.63 -9.25 C:31 16.19 -8.74 C:27 12.62 -10.88 C:26 17.16 -7.70 C:32 13.86 -10.16 C:38 16.39 -13.01 C:147 19.39 -9.01 C:195 18.96 -10.36 C:215 16.19 -10.16 C:147 17.63 -10.88 C:64 17.63 -12.32 C:77 12.62 -12.32 C:44 18.58 -7.81 C:42 13.86 -13.01 C:43 15.15 -12.32 C:54 15.15 -10.88 23 1 -2 25 2 -1 3 17 2 24 4 -2 24 5 -1 26 6 -2 7 18 2 8 19 2 21 9 -2 22 10 -2 11 20 2 11 23 1 12 14 1 12 19 1 13 15 1 13 22 1 14 23 1 15 26 1 16 21 1 16 25 1 17 18 1 17 23 1 18 20 1 19 26 1 20 21 1 22 24 1 24 25 1 25 26 1', 'C20H28O4', 332.227, 'P', 'ph35_1289_1', 3123, 'C-16  deduced fron other similar compound', '', '1', 1, NULL, NULL),
(12118, 'Acetylation  ofrabdoshikoccin  B', '', 'Terpenoids', 'Diterpenoids', 'Miscellanea', '[H][C@@:13]13[CH:14]=[C:8]([C:15](=O)[C:16]1=[CH2:17])[C@H:7](O)[CH2:6][C@:5]2([H])[C@:4]([CH3:18])([CH3:19])[C@@H:3](O[C:3001]([CH3:3002])=O)[CH2:2][C@H:1](O)[C@@:10]2([CH3:20])[C:9](=O)[CH2:11][CH2:12]3', '[H][C@@]13C=C(C(=O)C1=C)[C@H](O)C[C@]2([H])[C@](C)(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]2(C)C(=O)CC3', '[H][C@@:43]13[CH:160]=[C:147]([C:195](=O)[C:147]1=[CH2:116])[C@H:64](O)[CH2:37][C@:38]2([H])[C@:38]([CH3:28])([CH3:22])[C@@H:78](O[C:170]([CH3:21])=O)[CH2:32][C@H:68](O)[C@@:59]2([CH3:12])[C:214](=O)[CH2:31][CH2:26]3', '30 32 H 20.30 -7.05 H 16.41 -13.38 C:17 22.04 -8.79 C:3002 10.26 -13.04 C:18 16.11 -14.15 C:19 14.08 -14.06 C:20 16.41 -9.49 O 11.47 -10.94 O 18.33 -10.94 O 21.24 -11.34 O 20.11 -13.04 O 15.12 -8.79 C:14 18.89 -9.28 C:11 17.45 -8.79 C:12 18.42 -7.73 C:2 13.88 -10.94 C:6 17.65 -13.04 O 12.68 -13.04 C:3001 11.47 -12.34 C:16 20.65 -9.04 C:9 17.45 -10.19 C:15 20.22 -10.39 C:8 18.89 -10.94 C:7 18.89 -12.34 C:1 15.12 -10.19 C:3 13.88 -12.34 C:13 19.84 -7.84 C:4 15.12 -13.04 C:5 16.41 -12.34 C:10 16.41 -10.94 27 1 -2 29 2 -1 3 20 2 4 19 1 28 5 -1 28 6 -2 30 7 -2 8 19 2 9 21 2 10 22 2 24 11 -2 25 12 -2 13 23 2 13 27 1 14 15 1 14 21 1 15 27 1 16 25 1 16 26 1 17 24 1 17 29 1 18 19 1 26 18 -1 20 22 1 20 27 1 21 30 1 22 23 1 23 24 1 25 30 1 26 28 1 28 29 1 29 30 1', '30 32 H 20.30 -7.05 H 16.41 -13.38 C 22.04 -8.79 C 10.26 -13.04 C 16.11 -14.15 C 14.08 -14.06 C 16.41 -9.49 O 11.47 -10.94 O 18.33 -10.94 O 21.24 -11.34 O 20.11 -13.04 O 15.12 -8.79 C 18.89 -9.28 C 17.45 -8.79 C 18.42 -7.73 C 13.88 -10.94 C 17.65 -13.04 O 12.68 -13.04 C 11.47 -12.34 C 20.65 -9.04 C 17.45 -10.19 C 20.22 -10.39 C 18.89 -10.94 C 18.89 -12.34 C 15.12 -10.19 C 13.88 -12.34 C 19.84 -7.84 C 15.12 -13.04 C 16.41 -12.34 C 16.41 -10.94 27 1 -2 29 2 -1 3 20 2 4 19 1 28 5 -1 28 6 -2 30 7 -2 8 19 2 9 21 2 10 22 2 24 11 -2 25 12 -2 13 23 2 13 27 1 14 15 1 14 21 1 15 27 1 16 25 1 16 26 1 17 24 1 17 29 1 18 19 1 26 18 -1 20 22 1 20 27 1 21 30 1 22 23 1 23 24 1 25 30 1 26 28 1 28 29 1 29 30 1', '30 32 H 20.30 -7.05 H 16.41 -13.38 C:116 22.04 -8.79 C:21 10.26 -13.04 C:28 16.11 -14.15 C:22 14.08 -14.06 C:12 16.41 -9.49 O 11.47 -10.94 O 18.33 -10.94 O 21.24 -11.34 O 20.11 -13.04 O 15.12 -8.79 C:160 18.89 -9.28 C:31 17.45 -8.79 C:26 18.42 -7.73 C:32 13.88 -10.94 C:37 17.65 -13.04 O 12.68 -13.04 C:170 11.47 -12.34 C:147 20.65 -9.04 C:214 17.45 -10.19 C:195 20.22 -10.39 C:147 18.89 -10.94 C:64 18.89 -12.34 C:68 15.12 -10.19 C:78 13.88 -12.34 C:43 19.84 -7.84 C:38 15.12 -13.04 C:38 16.41 -12.34 C:59 16.41 -10.94 27 1 -2 29 2 -1 3 20 2 4 19 1 28 5 -1 28 6 -2 30 7 -2 8 19 2 9 21 2 10 22 2 24 11 -2 25 12 -2 13 23 2 13 27 1 14 15 1 14 21 1 15 27 1 16 25 1 16 26 1 17 24 1 17 29 1 18 19 1 26 18 -1 20 22 1 20 27 1 21 30 1 22 23 1 23 24 1 25 30 1 26 28 1 28 29 1 29 30 1', 'C22H30O6', 390.248, 'P', 'ph35_1289_6', 3123, 'C-16  deduced fron other similar compound', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(12119, 'Atractyloside', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:5]24[CH2:6][CH2:7][C@@:8]15[CH2:14][C@H:13]([CH2:12][CH2:11][C@@:9]1([H])[C@:10]2([CH3:20])[CH2:1][C@H:2](O[C@@H:101]3O[C@H:105]([CH2:106]O)[C@@H:104](OS(=O)(=O)O)[C@H:103](OS(=O)(=O)O)[C@H:102]3O[C:102001](=O)[CH2:102002][CH:102003]([CH3:102004])[CH3:102005])[CH2:3][C@H:4]4[C:19](=O)O)[C:16](=[CH2:17])[C@@H:15]5O', '[H][C@]24CC[C@@]15C[C@H](CC[C@@]1([H])[C@]2(C)C[C@H](O[C@@H]3O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OC(=O)CC(C)C)C[C@H]4C(=O)O)C(=C)[C@@H]5O', '[H][C@:49]24[CH2:26][CH2:36][C@@:47]15[CH2:36][C@H:42]([CH2:32][CH2:18][C@@:53]1([H])[C@:40]2([CH3:17])[CH2:48][C@H:73](O[C@@H:98]3O[C@H:75]([CH2:61]O)[C@@H:74](OS(=O)(=O)O)[C@H:78](OS(=O)(=O)O)[C@H:72]3O[C:171](=O)[CH2:43][CH:25]([CH3:23])[CH3:23])[CH2:35][C@H:46]4[C:178](=O)O)[C:160](=[CH2:107])[C@@H:81]5O', '50 54 H 18.51 -15.10 H 19.77 -12.97 C:17 24.73 -11.28 C:102004 7.56 -10.60 C:102005 8.77 -8.50 C:20 18.51 -11.28 O 11.20 -8.50 O 18.51 -16.92 O 16.09 -4.28 O 17.30 -4.98 O 13.62 -5.67 O 12.41 -4.98 O 17.30 -6.38 O 16.09 -16.93 O 23.14 -14.27 O 14.86 -4.98 O 11.20 -5.67 C:106 17.30 -7.79 C:12 20.98 -9.90 C:11 19.77 -10.60 C:6 19.77 -14.82 C:7 20.98 -14.09 C:102002 9.99 -10.60 C:3 16.08 -14.09 C:1 17.30 -11.99 C:14 22.19 -11.99 O 12.41 -10.60 O 14.86 -11.99 O 16.08 -9.90 O 14.86 -6.38 O 12.41 -7.79 C:102001 11.20 -9.90 C:16 23.35 -11.56 C:19 17.30 -16.22 C:102003 8.77 -9.90 C:2 16.09 -12.68 C:13 22.19 -10.60 C:105 16.09 -8.50 C:15 22.55 -12.97 C:101 14.86 -10.60 C:4 17.30 -14.82 C:102 13.62 -9.90 C:104 14.86 -7.79 C:103 13.62 -8.50 C:5 18.51 -14.09 C:9 19.77 -11.99 C:10 18.51 -12.68 C:8 20.98 -12.68 S 16.09 -5.67 S 12.41 -6.38 45 1 -1 46 2 -1 3 33 2 4 35 1 5 35 1 47 6 -2 7 32 2 8 34 2 9 49 2 10 49 2 11 50 2 12 50 2 13 18 1 14 34 1 39 15 -2 16 49 1 17 50 1 38 18 -1 19 20 1 19 37 1 20 46 1 21 22 1 21 45 1 22 48 1 23 32 1 23 35 1 24 36 1 24 41 1 25 36 1 25 47 1 37 26 -2 48 26 -2 27 32 1 42 27 -2 36 28 -1 40 28 -1 29 38 1 29 40 1 43 30 -2 30 49 1 44 31 -1 31 50 1 33 37 1 33 39 1 41 34 -2 38 43 1 39 48 1 40 42 1 41 45 1 42 44 1 43 44 1 45 47 1 46 47 1 46 48 1', '50 54 H 18.51 -15.10 H 19.77 -12.97 C 24.73 -11.28 C 7.56 -10.60 C 8.77 -8.50 C 18.51 -11.28 O 11.20 -8.50 O 18.51 -16.92 O 16.09 -4.28 O 17.30 -4.98 O 13.62 -5.67 O 12.41 -4.98 O 17.30 -6.38 O 16.09 -16.93 O 23.14 -14.27 O 14.86 -4.98 O 11.20 -5.67 C 17.30 -7.79 C 20.98 -9.90 C 19.77 -10.60 C 19.77 -14.82 C 20.98 -14.09 C 9.99 -10.60 C 16.08 -14.09 C 17.30 -11.99 C 22.19 -11.99 O 12.41 -10.60 O 14.86 -11.99 O 16.08 -9.90 O 14.86 -6.38 O 12.41 -7.79 C 11.20 -9.90 C 23.35 -11.56 C 17.30 -16.22 C 8.77 -9.90 C 16.09 -12.68 C 22.19 -10.60 C 16.09 -8.50 C 22.55 -12.97 C 14.86 -10.60 C 17.30 -14.82 C 13.62 -9.90 C 14.86 -7.79 C 13.62 -8.50 C 18.51 -14.09 C 19.77 -11.99 C 18.51 -12.68 C 20.98 -12.68 S 16.09 -5.67 S 12.41 -6.38 45 1 -1 46 2 -1 3 33 2 4 35 1 5 35 1 47 6 -2 7 32 2 8 34 2 9 49 2 10 49 2 11 50 2 12 50 2 13 18 1 14 34 1 39 15 -2 16 49 1 17 50 1 38 18 -1 19 20 1 19 37 1 20 46 1 21 22 1 21 45 1 22 48 1 23 32 1 23 35 1 24 36 1 24 41 1 25 36 1 25 47 1 37 26 -2 48 26 -2 27 32 1 42 27 -2 36 28 -1 40 28 -1 29 38 1 29 40 1 43 30 -2 30 49 1 44 31 -1 31 50 1 33 37 1 33 39 1 41 34 -2 38 43 1 39 48 1 40 42 1 41 45 1 42 44 1 43 44 1 45 47 1 46 47 1 46 48 1', '50 54 H 18.51 -15.10 H 19.77 -12.97 C:107 24.73 -11.28 C:23 7.56 -10.60 C:23 8.77 -8.50 C:17 18.51 -11.28 O 11.20 -8.50 O 18.51 -16.92 O 16.09 -4.28 O 17.30 -4.98 O 13.62 -5.67 O 12.41 -4.98 O 17.30 -6.38 O 16.09 -16.93 O 23.14 -14.27 O 14.86 -4.98 O 11.20 -5.67 C:61 17.30 -7.79 C:32 20.98 -9.90 C:18 19.77 -10.60 C:26 19.77 -14.82 C:36 20.98 -14.09 C:43 9.99 -10.60 C:35 16.08 -14.09 C:48 17.30 -11.99 C:36 22.19 -11.99 O 12.41 -10.60 O 14.86 -11.99 O 16.08 -9.90 O 14.86 -6.38 O 12.41 -7.79 C:171 11.20 -9.90 C:160 23.35 -11.56 C:178 17.30 -16.22 C:25 8.77 -9.90 C:73 16.09 -12.68 C:42 22.19 -10.60 C:75 16.09 -8.50 C:81 22.55 -12.97 C:98 14.86 -10.60 C:46 17.30 -14.82 C:72 13.62 -9.90 C:74 14.86 -7.79 C:78 13.62 -8.50 C:49 18.51 -14.09 C:53 19.77 -11.99 C:40 18.51 -12.68 C:47 20.98 -12.68 S 16.09 -5.67 S 12.41 -6.38 45 1 -1 46 2 -1 3 33 2 4 35 1 5 35 1 47 6 -2 7 32 2 8 34 2 9 49 2 10 49 2 11 50 2 12 50 2 13 18 1 14 34 1 39 15 -2 16 49 1 17 50 1 38 18 -1 19 20 1 19 37 1 20 46 1 21 22 1 21 45 1 22 48 1 23 32 1 23 35 1 24 36 1 24 41 1 25 36 1 25 47 1 37 26 -2 48 26 -2 27 32 1 42 27 -2 36 28 -1 40 28 -1 29 38 1 29 40 1 43 30 -2 30 49 1 44 31 -1 31 50 1 33 37 1 33 39 1 41 34 -2 38 43 1 39 48 1 40 42 1 41 45 1 42 44 1 43 44 1 45 47 1 46 47 1 46 48 1', 'C30H46O16S2', 726.459, 'D', 'ph37_353_1', 3124, '', '', '1', 1, NULL, NULL),
(12120, 'Carboxyyatractyloside', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@@:9]12[CH2:11][CH2:12][C@H:13]5[CH2:14][C@@:8]1([CH2:7][CH2:6][C@@:5]4([H])[C@@:10]2([CH3:20])[CH2:1][C@H:2](O[C@@H:101]3O[C@H:105]([CH2:106]O)[C@@H:104](OS(=O)(=O)O)[C@H:103](OS(=O)(=O)O)[C@H:102]3O[C:102001](=O)[CH2:102002][CH:102003]([CH3:102004])[CH3:102005])[CH2:3][C@:4]4([C:19](=O)O)[C:18](=O)O)[C@@H:15](O)[C:16]5=[CH2:17]', '[H][C@@]12CC[C@H]5C[C@@]1(CC[C@@]4([H])[C@@]2(C)C[C@H](O[C@@H]3O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OC(=O)CC(C)C)C[C@]4(C(=O)O)C(=O)O)[C@@H](O)C5=C', '[H][C@@:56]12[CH2:21][CH2:35][C@H:45]5[CH2:39][C@@:50]1([CH2:38][CH2:26][C@@:54]4([H])[C@@:43]2([CH3:20])[CH2:49][C@H:77](O[C@@H:101]3O[C@H:77]([CH2:63]O)[C@@H:77](OS(=O)(=O)O)[C@H:82](OS(=O)(=O)O)[C@H:75]3O[C:178](=O)[CH2:46][CH:28]([CH3:25])[CH3:25])[CH2:42][C@:63]4([C:181](=O)O)[C:181](=O)O)[C@@H:85](O)[C:162]5=[CH2:112]', '53 57 H 19.78 -12.85 H 18.54 -14.98 C:17 24.75 -11.16 C:102004 7.56 -10.48 C:102005 8.77 -8.39 C:20 18.54 -11.16 O 11.20 -8.39 O 16.62 -17.02 O 19.65 -15.25 O 16.09 -4.17 O 17.30 -4.87 O 13.62 -5.56 O 12.41 -4.87 O 17.30 -6.27 O 14.94 -15.25 O 18.00 -17.02 O 23.16 -14.15 O 14.86 -4.87 O 11.20 -5.56 C:106 17.30 -7.68 C:12 21.00 -9.78 C:11 19.78 -10.48 C:6 19.78 -14.70 C:7 21.00 -13.97 C:102002 9.99 -10.48 C:1 17.30 -11.87 C:3 16.09 -13.97 C:14 22.21 -11.87 O 12.41 -10.48 O 14.86 -11.87 O 16.09 -9.78 O 14.86 -6.27 O 12.41 -7.68 C:102001 11.20 -9.78 C:16 23.37 -11.44 C:19 16.29 -15.66 C:18 18.32 -15.66 C:102003 8.77 -9.78 C:2 16.09 -12.56 C:13 22.21 -10.48 C:105 16.09 -8.39 C:15 22.57 -12.85 C:101 14.86 -10.48 C:102 13.62 -9.78 C:104 14.86 -7.68 C:103 13.62 -8.39 C:9 19.78 -11.87 C:5 18.54 -13.97 C:10 18.54 -12.56 C:8 21.00 -12.56 C:4 17.30 -14.70 S 16.09 -5.56 S 12.41 -6.27 47 1 -1 48 2 -1 3 35 2 4 38 1 5 38 1 49 6 -2 7 34 2 8 36 2 9 37 2 10 52 2 11 52 2 12 53 2 13 53 2 14 20 1 15 36 1 16 37 1 42 17 -2 18 52 1 19 53 1 41 20 -1 21 22 1 21 40 1 22 47 1 23 24 1 23 48 1 24 50 1 25 34 1 25 38 1 26 39 1 26 49 1 27 39 1 27 51 1 40 28 -2 50 28 -2 29 34 1 44 29 -2 39 30 -1 43 30 -1 31 41 1 31 43 1 45 32 -2 32 52 1 46 33 -1 33 53 1 35 40 1 35 42 1 51 36 -2 51 37 -1 41 45 1 42 50 1 43 44 1 44 46 1 45 46 1 47 49 1 47 50 1 48 49 1 48 51 1', '53 57 H 19.78 -12.85 H 18.54 -14.98 C 24.75 -11.16 C 7.56 -10.48 C 8.77 -8.39 C 18.54 -11.16 O 11.20 -8.39 O 16.62 -17.02 O 19.65 -15.25 O 16.09 -4.17 O 17.30 -4.87 O 13.62 -5.56 O 12.41 -4.87 O 17.30 -6.27 O 14.94 -15.25 O 18.00 -17.02 O 23.16 -14.15 O 14.86 -4.87 O 11.20 -5.56 C 17.30 -7.68 C 21.00 -9.78 C 19.78 -10.48 C 19.78 -14.70 C 21.00 -13.97 C 9.99 -10.48 C 17.30 -11.87 C 16.09 -13.97 C 22.21 -11.87 O 12.41 -10.48 O 14.86 -11.87 O 16.09 -9.78 O 14.86 -6.27 O 12.41 -7.68 C 11.20 -9.78 C 23.37 -11.44 C 16.29 -15.66 C 18.32 -15.66 C 8.77 -9.78 C 16.09 -12.56 C 22.21 -10.48 C 16.09 -8.39 C 22.57 -12.85 C 14.86 -10.48 C 13.62 -9.78 C 14.86 -7.68 C 13.62 -8.39 C 19.78 -11.87 C 18.54 -13.97 C 18.54 -12.56 C 21.00 -12.56 C 17.30 -14.70 S 16.09 -5.56 S 12.41 -6.27 47 1 -1 48 2 -1 3 35 2 4 38 1 5 38 1 49 6 -2 7 34 2 8 36 2 9 37 2 10 52 2 11 52 2 12 53 2 13 53 2 14 20 1 15 36 1 16 37 1 42 17 -2 18 52 1 19 53 1 41 20 -1 21 22 1 21 40 1 22 47 1 23 24 1 23 48 1 24 50 1 25 34 1 25 38 1 26 39 1 26 49 1 27 39 1 27 51 1 40 28 -2 50 28 -2 29 34 1 44 29 -2 39 30 -1 43 30 -1 31 41 1 31 43 1 45 32 -2 32 52 1 46 33 -1 33 53 1 35 40 1 35 42 1 51 36 -2 51 37 -1 41 45 1 42 50 1 43 44 1 44 46 1 45 46 1 47 49 1 47 50 1 48 49 1 48 51 1', '53 57 H 19.78 -12.85 H 18.54 -14.98 C:112 24.75 -11.16 C:25 7.56 -10.48 C:25 8.77 -8.39 C:20 18.54 -11.16 O 11.20 -8.39 O 16.62 -17.02 O 19.65 -15.25 O 16.09 -4.17 O 17.30 -4.87 O 13.62 -5.56 O 12.41 -4.87 O 17.30 -6.27 O 14.94 -15.25 O 18.00 -17.02 O 23.16 -14.15 O 14.86 -4.87 O 11.20 -5.56 C:63 17.30 -7.68 C:35 21.00 -9.78 C:21 19.78 -10.48 C:26 19.78 -14.70 C:38 21.00 -13.97 C:46 9.99 -10.48 C:49 17.30 -11.87 C:42 16.09 -13.97 C:39 22.21 -11.87 O 12.41 -10.48 O 14.86 -11.87 O 16.09 -9.78 O 14.86 -6.27 O 12.41 -7.68 C:178 11.20 -9.78 C:162 23.37 -11.44 C:181 16.29 -15.66 C:181 18.32 -15.66 C:28 8.77 -9.78 C:77 16.09 -12.56 C:45 22.21 -10.48 C:77 16.09 -8.39 C:85 22.57 -12.85 C:101 14.86 -10.48 C:75 13.62 -9.78 C:77 14.86 -7.68 C:82 13.62 -8.39 C:56 19.78 -11.87 C:54 18.54 -13.97 C:43 18.54 -12.56 C:50 21.00 -12.56 C:63 17.30 -14.70 S 16.09 -5.56 S 12.41 -6.27 47 1 -1 48 2 -1 3 35 2 4 38 1 5 38 1 49 6 -2 7 34 2 8 36 2 9 37 2 10 52 2 11 52 2 12 53 2 13 53 2 14 20 1 15 36 1 16 37 1 42 17 -2 18 52 1 19 53 1 41 20 -1 21 22 1 21 40 1 22 47 1 23 24 1 23 48 1 24 50 1 25 34 1 25 38 1 26 39 1 26 49 1 27 39 1 27 51 1 40 28 -2 50 28 -2 29 34 1 44 29 -2 39 30 -1 43 30 -1 31 41 1 31 43 1 45 32 -2 32 52 1 46 33 -1 33 53 1 35 40 1 35 42 1 51 36 -2 51 37 -1 41 45 1 42 50 1 43 44 1 44 46 1 45 46 1 47 49 1 47 50 1 48 49 1 48 51 1', 'C31H46O18S2', 770.469, 'W', 'ph37_353_2', 3124, '', '', '1', 1, NULL, NULL),
(12121, 'Macrocalyxin  F', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:5]12[CH2:6][C@@H:7](O)[C@:8]45[C:15](=O)[C:16](=[CH2:17])[C@@H:13]([CH2:12][C@@:11]3(O)O[CH2:20][C@:10]1([CH2:1][CH2:2][CH2:3][C@:4]2([CH3:19])[CH:18]=O)[C@:9]34[H])[CH:14]5O', '[H][C@]12C[C@@H](O)[C@]45C(=O)C(=C)[C@@H](C[C@@]3(O)OC[C@]1(CCC[C@]2(C)C=O)[C@]34[H])C5O', '[H][C@:43]12[CH2:31][C@@H:74](O)[C@:58]45[C:208](=O)[C:153](=[CH2:117])[C@@H:45]([CH2:46][C@@:104]3(O)O[CH2:69][C@:49]1([CH2:38][CH2:19][CH2:32][C@:51]2([CH3:14])[CH:205]=O)[C@:62]34[H])[CH:74]5O', '28 32 H 14.26 -12.50 H 15.49 -10.38 C:17 20.46 -8.65 C:19 12.00 -13.16 O 13.57 -14.60 O 18.86 -11.66 O 17.93 -12.22 O 19.14 -10.08 O 15.49 -6.60 C:18 13.97 -13.24 C:2 11.78 -10.08 C:3 11.78 -11.49 C:1 12.99 -9.38 C:20 14.26 -8.73 C:6 15.49 -12.22 C:12 16.69 -7.26 O 14.26 -7.34 C:16 19.09 -8.99 C:15 18.27 -10.38 C:7 16.69 -11.49 C:14 17.93 -9.38 C:13 17.93 -7.98 C:5 14.26 -11.49 C:4 12.99 -12.22 C:9 15.49 -9.38 C:11 15.49 -7.98 C:10 14.26 -10.08 C:8 16.69 -10.08 23 1 -1 25 2 -1 3 18 2 24 4 -2 5 10 2 6 19 2 20 7 -2 8 21 1 26 9 -1 24 10 -1 11 12 1 11 13 1 12 24 1 13 27 1 14 17 1 27 14 -2 15 20 1 15 23 1 16 22 1 16 26 1 17 26 1 18 19 1 18 22 1 19 28 1 20 28 1 22 21 -2 28 21 -2 23 24 1 23 27 1 25 26 1 25 27 1 25 28 1', '28 32 H 14.26 -12.50 H 15.49 -10.38 C 20.46 -8.65 C 12.00 -13.16 O 13.57 -14.60 O 18.86 -11.66 O 17.93 -12.22 O 19.14 -10.08 O 15.49 -6.60 C 13.97 -13.24 C 11.78 -10.08 C 11.78 -11.49 C 12.99 -9.38 C 14.26 -8.73 C 15.49 -12.22 C 16.69 -7.26 O 14.26 -7.34 C 19.09 -8.99 C 18.27 -10.38 C 16.69 -11.49 C 17.93 -9.38 C 17.93 -7.98 C 14.26 -11.49 C 12.99 -12.22 C 15.49 -9.38 C 15.49 -7.98 C 14.26 -10.08 C 16.69 -10.08 23 1 -1 25 2 -1 3 18 2 24 4 -2 5 10 2 6 19 2 20 7 -2 8 21 1 26 9 -1 24 10 -1 11 12 1 11 13 1 12 24 1 13 27 1 14 17 1 27 14 -2 15 20 1 15 23 1 16 22 1 16 26 1 17 26 1 18 19 1 18 22 1 19 28 1 20 28 1 22 21 -2 28 21 -2 23 24 1 23 27 1 25 26 1 25 27 1 25 28 1', '28 32 H 14.26 -12.50 H 15.49 -10.38 C:117 20.46 -8.65 C:14 12.00 -13.16 O 13.57 -14.60 O 18.86 -11.66 O 17.93 -12.22 O 19.14 -10.08 O 15.49 -6.60 C:205 13.97 -13.24 C:19 11.78 -10.08 C:32 11.78 -11.49 C:38 12.99 -9.38 C:69 14.26 -8.73 C:31 15.49 -12.22 C:46 16.69 -7.26 O 14.26 -7.34 C:153 19.09 -8.99 C:208 18.27 -10.38 C:74 16.69 -11.49 C:74 17.93 -9.38 C:45 17.93 -7.98 C:43 14.26 -11.49 C:51 12.99 -12.22 C:62 15.49 -9.38 C:104 15.49 -7.98 C:49 14.26 -10.08 C:58 16.69 -10.08 23 1 -1 25 2 -1 3 18 2 24 4 -2 5 10 2 6 19 2 20 7 -2 8 21 1 26 9 -1 24 10 -1 11 12 1 11 13 1 12 24 1 13 27 1 14 17 1 27 14 -2 15 20 1 15 23 1 16 22 1 16 26 1 17 26 1 18 19 1 18 22 1 19 28 1 20 28 1 22 21 -2 28 21 -2 23 24 1 23 27 1 25 26 1 25 27 1 25 28 1', 'C20H26O6', 362.226, 'P', 'ph38_921_1', 3125, '', '', '1', 1, NULL, NULL),
(12122, 'Macrocalyxin  B', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:5]12[CH2:6][C@@H:7](O)[C@:8]45[C:15](=O)[C:16](=[CH2:17])[C@@H:13]([CH2:12][C@@:11]3(O[CH3:11001])O[CH2:20][C@:10]1([CH2:1][CH2:2][CH2:3][C@:4]2([CH3:19])[CH:18]=O)[C@:9]34[H])[CH:14]5O', '[H][C@]12C[C@@H](O)[C@]45C(=O)C(=C)[C@@H](C[C@@]3(OC)OC[C@]1(CCC[C@]2(C)C=O)[C@]34[H])C5O', '[H][C@:44]12[CH2:31][C@@H:74](O)[C@:57]45[C:208](=O)[C:152](=[CH2:117])[C@@H:45]([CH2:41][C@@:106]3(O[CH3:47])O[CH2:70][C@:49]1([CH2:38][CH2:19][CH2:32][C@:51]2([CH3:14])[CH:205]=O)[C@:62]34[H])[CH:74]5O', '29 33 H 14.26 -12.82 H 15.48 -10.69 C:17 20.45 -8.96 C:11001 16.69 -6.22 C:19 11.99 -13.49 O 13.57 -14.94 O 18.86 -12.00 O 17.93 -12.53 O 19.13 -10.42 C:18 13.97 -13.56 C:2 11.78 -10.42 C:3 11.78 -11.82 C:1 12.98 -9.71 C:20 14.26 -9.04 C:6 15.48 -12.53 C:12 16.69 -7.58 O 15.48 -6.92 O 14.26 -7.64 C:16 19.07 -9.30 C:15 18.28 -10.69 C:7 16.69 -11.82 C:14 17.93 -9.71 C:13 17.93 -8.31 C:5 14.26 -11.82 C:4 12.98 -12.53 C:9 15.48 -9.71 C:11 15.48 -8.31 C:10 14.26 -10.42 C:8 16.69 -10.42 24 1 -1 26 2 -1 3 19 2 4 17 1 25 5 -2 6 10 2 7 20 2 21 8 -2 9 22 1 25 10 -1 11 12 1 11 13 1 12 25 1 13 28 1 14 18 1 28 14 -2 15 21 1 15 24 1 16 23 1 16 27 1 27 17 -1 18 27 1 19 20 1 19 23 1 20 29 1 21 29 1 23 22 -2 29 22 -2 24 25 1 24 28 1 26 27 1 26 28 1 26 29 1', '29 33 H 14.26 -12.82 H 15.48 -10.69 C 20.45 -8.96 C 16.69 -6.22 C 11.99 -13.49 O 13.57 -14.94 O 18.86 -12.00 O 17.93 -12.53 O 19.13 -10.42 C 13.97 -13.56 C 11.78 -10.42 C 11.78 -11.82 C 12.98 -9.71 C 14.26 -9.04 C 15.48 -12.53 C 16.69 -7.58 O 15.48 -6.92 O 14.26 -7.64 C 19.07 -9.30 C 18.28 -10.69 C 16.69 -11.82 C 17.93 -9.71 C 17.93 -8.31 C 14.26 -11.82 C 12.98 -12.53 C 15.48 -9.71 C 15.48 -8.31 C 14.26 -10.42 C 16.69 -10.42 24 1 -1 26 2 -1 3 19 2 4 17 1 25 5 -2 6 10 2 7 20 2 21 8 -2 9 22 1 25 10 -1 11 12 1 11 13 1 12 25 1 13 28 1 14 18 1 28 14 -2 15 21 1 15 24 1 16 23 1 16 27 1 27 17 -1 18 27 1 19 20 1 19 23 1 20 29 1 21 29 1 23 22 -2 29 22 -2 24 25 1 24 28 1 26 27 1 26 28 1 26 29 1', '29 33 H 14.26 -12.82 H 15.48 -10.69 C:117 20.45 -8.96 C:47 16.69 -6.22 C:14 11.99 -13.49 O 13.57 -14.94 O 18.86 -12.00 O 17.93 -12.53 O 19.13 -10.42 C:205 13.97 -13.56 C:19 11.78 -10.42 C:32 11.78 -11.82 C:38 12.98 -9.71 C:70 14.26 -9.04 C:31 15.48 -12.53 C:41 16.69 -7.58 O 15.48 -6.92 O 14.26 -7.64 C:152 19.07 -9.30 C:208 18.28 -10.69 C:74 16.69 -11.82 C:74 17.93 -9.71 C:45 17.93 -8.31 C:44 14.26 -11.82 C:51 12.98 -12.53 C:62 15.48 -9.71 C:106 15.48 -8.31 C:49 14.26 -10.42 C:57 16.69 -10.42 24 1 -1 26 2 -1 3 19 2 4 17 1 25 5 -2 6 10 2 7 20 2 21 8 -2 9 22 1 25 10 -1 11 12 1 11 13 1 12 25 1 13 28 1 14 18 1 28 14 -2 15 21 1 15 24 1 16 23 1 16 27 1 27 17 -1 18 27 1 19 20 1 19 23 1 20 29 1 21 29 1 23 22 -2 29 22 -2 24 25 1 24 28 1 26 27 1 26 28 1 26 29 1', 'C21H28O6', 376.237, 'P', 'ph38_921_2', 3125, '', '', '1', 1, NULL, NULL),
(12123, 'Macrocalyxin G', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@@:9]13[CH2:11][CH2:12][C@H:13]2[CH:14](O)[C@:8]1([CH2:15][C@@:16]2(O)[CH2:17]O[C:17001]([CH3:17002])=O)[C@@:7]5(O)O[CH2:20][C@:10]34[CH2:1][CH2:2][CH2:3][C@:4]([CH3:19])([CH3:18])[C@@:5]4([H])[C@@H:6]5O', '[H][C@@]13CC[C@H]2C(O)[C@]1(C[C@@]2(O)COC(C)=O)[C@@]5(O)OC[C@]34CCC[C@](C)(C)[C@@]4([H])[C@@H]5O', '[H][C@@:44]13[CH2:15][CH2:20][C@H:46]2[CH:76](O)[C@:54]1([CH2:72][C@@:77]2(O)[CH2:74]O[C:171]([CH3:21])=O)[C@@:99]5(O)O[CH2:66][C@:36]34[CH2:31][CH2:19][CH2:42][C@:34]([CH3:22])([CH3:34])[C@@:58]4([H])[C@@H:73]5O', '31 35 H 13.88 -10.49 H 12.69 -12.57 C:17002 21.95 -10.47 C:19 10.49 -13.23 C:18 12.42 -13.31 O 21.40 -8.17 O 17.44 -10.21 O 13.89 -13.67 O 18.05 -7.94 O 16.26 -12.25 C:2 10.29 -10.22 C:12 15.06 -7.46 C:3 10.29 -11.59 C:11 13.88 -8.15 C:1 11.47 -9.53 C:17 18.72 -8.80 C:20 12.69 -8.85 C:15 16.60 -10.51 O 19.67 -9.80 O 13.77 -11.15 C:17001 21.01 -9.48 C:14 16.26 -9.53 C:6 13.88 -12.30 C:13 16.26 -8.15 C:4 11.47 -12.30 C:9 13.89 -9.53 C:16 17.38 -9.13 C:5 12.69 -11.59 C:7 15.06 -11.59 C:10 12.69 -10.22 C:8 15.06 -10.22 26 1 -1 28 2 -1 3 21 1 25 4 -2 25 5 -1 6 21 2 7 22 1 23 8 -1 27 9 -1 29 10 -1 11 13 1 11 15 1 12 14 1 12 24 1 13 25 1 14 26 1 15 30 1 16 19 1 27 16 -2 17 20 1 30 17 -2 18 27 1 18 31 1 19 21 1 20 29 1 24 22 -2 31 22 -2 23 28 1 23 29 1 24 27 1 25 28 1 26 30 1 26 31 1 28 30 1 29 31 1', '31 35 H 13.88 -10.49 H 12.69 -12.57 C 21.95 -10.47 C 10.49 -13.23 C 12.42 -13.31 O 21.40 -8.17 O 17.44 -10.21 O 13.89 -13.67 O 18.05 -7.94 O 16.26 -12.25 C 10.29 -10.22 C 15.06 -7.46 C 10.29 -11.59 C 13.88 -8.15 C 11.47 -9.53 C 18.72 -8.80 C 12.69 -8.85 C 16.60 -10.51 O 19.67 -9.80 O 13.77 -11.15 C 21.01 -9.48 C 16.26 -9.53 C 13.88 -12.30 C 16.26 -8.15 C 11.47 -12.30 C 13.89 -9.53 C 17.38 -9.13 C 12.69 -11.59 C 15.06 -11.59 C 12.69 -10.22 C 15.06 -10.22 26 1 -1 28 2 -1 3 21 1 25 4 -2 25 5 -1 6 21 2 7 22 1 23 8 -1 27 9 -1 29 10 -1 11 13 1 11 15 1 12 14 1 12 24 1 13 25 1 14 26 1 15 30 1 16 19 1 27 16 -2 17 20 1 30 17 -2 18 27 1 18 31 1 19 21 1 20 29 1 24 22 -2 31 22 -2 23 28 1 23 29 1 24 27 1 25 28 1 26 30 1 26 31 1 28 30 1 29 31 1', '31 35 H 13.88 -10.49 H 12.69 -12.57 C:21 21.95 -10.47 C:22 10.49 -13.23 C:34 12.42 -13.31 O 21.40 -8.17 O 17.44 -10.21 O 13.89 -13.67 O 18.05 -7.94 O 16.26 -12.25 C:19 10.29 -10.22 C:20 15.06 -7.46 C:42 10.29 -11.59 C:15 13.88 -8.15 C:31 11.47 -9.53 C:74 18.72 -8.80 C:66 12.69 -8.85 C:72 16.60 -10.51 O 19.67 -9.80 O 13.77 -11.15 C:171 21.01 -9.48 C:76 16.26 -9.53 C:73 13.88 -12.30 C:46 16.26 -8.15 C:34 11.47 -12.30 C:44 13.89 -9.53 C:77 17.38 -9.13 C:58 12.69 -11.59 C:99 15.06 -11.59 C:36 12.69 -10.22 C:54 15.06 -10.22 26 1 -1 28 2 -1 3 21 1 25 4 -2 25 5 -1 6 21 2 7 22 1 23 8 -1 27 9 -1 29 10 -1 11 13 1 11 15 1 12 14 1 12 24 1 13 25 1 14 26 1 15 30 1 16 19 1 27 16 -2 17 20 1 30 17 -2 18 27 1 18 31 1 19 21 1 20 29 1 24 22 -2 31 22 -2 23 28 1 23 29 1 24 27 1 25 28 1 26 30 1 26 31 1 28 30 1 29 31 1', 'C22H34O7', 410.247, 'P', 'ph38_921_5', 3125, '', '', '1', 1, NULL, NULL),
(12124, 'Macrocalyxin H', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@@:9]13[CH2:11][CH2:12][C@H:13]2[CH2:14][C@:8]1([C@H:15](O)[C@@:16]2(O)[CH2:17]O[C:17001]([CH3:17002])=O)[C@@:7]5(O)O[CH2:20][C@:10]34[C@@H:1](O)[CH2:2][CH2:3][C@@:4]([CH3:18])([CH3:19])[C@@:5]4([H])[C@@H:6]5O', '[H][C@@]13CC[C@H]2C[C@]1([C@H](O)[C@@]2(O)COC(C)=O)[C@@]5(O)OC[C@]34[C@@H](O)CC[C@@](C)(C)[C@@]4([H])[C@@H]5O', '[H][C@@:37]13[CH2:15][CH2:20][C@H:38]2[CH2:26][C@:53]1([C@H:73](O)[C@@:77]2(O)[CH2:72]O[C:171]([CH3:21])=O)[C@@:97]5(O)O[CH2:66][C@:41]34[C@@H:65](O)[CH2:28][CH2:35][C@@:34]([CH3:33])([CH3:23])[C@@:54]4([H])[C@@H:75]5O', '32 36 H 13.91 -10.54 H 12.71 -12.60 C:17002 21.96 -10.52 C:18 12.44 -13.34 C:19 10.52 -13.26 O 21.42 -8.21 O 11.50 -8.17 O 13.92 -13.70 O 17.20 -11.82 O 17.87 -7.86 O 16.29 -12.28 C:2 10.32 -10.27 C:12 15.09 -7.50 C:3 10.32 -11.63 C:11 13.91 -8.19 C:17 18.74 -8.85 C:20 12.71 -8.90 C:14 16.29 -9.58 O 19.68 -9.85 O 13.79 -11.20 C:17001 21.03 -9.53 C:1 11.50 -9.58 C:13 16.29 -8.19 C:6 13.91 -12.33 C:15 16.63 -10.56 C:4 11.50 -12.33 C:9 13.91 -9.58 C:5 12.71 -11.63 C:16 17.40 -9.18 C:7 15.09 -11.63 C:10 12.71 -10.27 C:8 15.09 -10.27 27 1 -1 28 2 -1 3 21 1 26 4 -1 26 5 -2 6 21 2 22 7 -2 24 8 -1 25 9 -1 29 10 -1 30 11 -1 12 14 1 12 22 1 13 15 1 13 23 1 14 26 1 15 27 1 16 19 1 29 16 -2 17 20 1 31 17 -2 23 18 -2 32 18 -2 19 21 1 20 30 1 22 31 1 23 29 1 24 28 1 24 30 1 25 29 1 25 32 1 26 28 1 27 31 1 27 32 1 28 31 1 30 32 1', '32 36 H 13.91 -10.54 H 12.71 -12.60 C 21.96 -10.52 C 12.44 -13.34 C 10.52 -13.26 O 21.42 -8.21 O 11.50 -8.17 O 13.92 -13.70 O 17.20 -11.82 O 17.87 -7.86 O 16.29 -12.28 C 10.32 -10.27 C 15.09 -7.50 C 10.32 -11.63 C 13.91 -8.19 C 18.74 -8.85 C 12.71 -8.90 C 16.29 -9.58 O 19.68 -9.85 O 13.79 -11.20 C 21.03 -9.53 C 11.50 -9.58 C 16.29 -8.19 C 13.91 -12.33 C 16.63 -10.56 C 11.50 -12.33 C 13.91 -9.58 C 12.71 -11.63 C 17.40 -9.18 C 15.09 -11.63 C 12.71 -10.27 C 15.09 -10.27 27 1 -1 28 2 -1 3 21 1 26 4 -1 26 5 -2 6 21 2 22 7 -2 24 8 -1 25 9 -1 29 10 -1 30 11 -1 12 14 1 12 22 1 13 15 1 13 23 1 14 26 1 15 27 1 16 19 1 29 16 -2 17 20 1 31 17 -2 23 18 -2 32 18 -2 19 21 1 20 30 1 22 31 1 23 29 1 24 28 1 24 30 1 25 29 1 25 32 1 26 28 1 27 31 1 27 32 1 28 31 1 30 32 1', '32 36 H 13.91 -10.54 H 12.71 -12.60 C:21 21.96 -10.52 C:33 12.44 -13.34 C:23 10.52 -13.26 O 21.42 -8.21 O 11.50 -8.17 O 13.92 -13.70 O 17.20 -11.82 O 17.87 -7.86 O 16.29 -12.28 C:28 10.32 -10.27 C:20 15.09 -7.50 C:35 10.32 -11.63 C:15 13.91 -8.19 C:72 18.74 -8.85 C:66 12.71 -8.90 C:26 16.29 -9.58 O 19.68 -9.85 O 13.79 -11.20 C:171 21.03 -9.53 C:65 11.50 -9.58 C:38 16.29 -8.19 C:75 13.91 -12.33 C:73 16.63 -10.56 C:34 11.50 -12.33 C:37 13.91 -9.58 C:54 12.71 -11.63 C:77 17.40 -9.18 C:97 15.09 -11.63 C:41 12.71 -10.27 C:53 15.09 -10.27 27 1 -1 28 2 -1 3 21 1 26 4 -1 26 5 -2 6 21 2 22 7 -2 24 8 -1 25 9 -1 29 10 -1 30 11 -1 12 14 1 12 22 1 13 15 1 13 23 1 14 26 1 15 27 1 16 19 1 29 16 -2 17 20 1 31 17 -2 23 18 -2 32 18 -2 19 21 1 20 30 1 22 31 1 23 29 1 24 28 1 24 30 1 25 29 1 25 32 1 26 28 1 27 31 1 27 32 1 28 31 1 30 32 1', 'C22H34O8', 426.246, 'P', 'ph38_921_8', 3125, '', '', '1', 1, NULL, NULL),
(12125, 'Maoyerabdosin', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@@:9]13[CH2:11][CH2:12][C@H:13]2[CH2:14][C@:8]1([C@H:15](O)[C@@:16]2(O)[CH2:17]O[C:17001]([CH3:17002])=O)[C@@:7]5(O)O[CH2:20][C@:10]34[C@H:1](O)[CH2:2][CH2:3][C@@:4]([CH3:18])([CH3:19])[C@@:5]4([H])[C@@H:6]5O[C:6001]([CH3:6002])=O', '[H][C@@]13CC[C@H]2C[C@]1([C@H](O)[C@@]2(O)COC(C)=O)[C@@]5(O)OC[C@]34[C@H](O)CC[C@@](C)(C)[C@@]4([H])[C@@H]5OC(C)=O', '[H][C@@:37]13[CH2:15][CH2:20][C@H:37]2[CH2:26][C@:53]1([C@H:72](O)[C@@:78]2(O)[CH2:71]O[C:170]([CH3:20])=O)[C@@:96]5(O)O[CH2:66][C@:41]34[C@H:65](O)[CH2:27][CH2:34][C@@:34]([CH3:32])([CH3:23])[C@@:51]4([H])[C@@H:75]5O[C:171]([CH3:21])=O', '35 39 H 13.90 -9.47 H 12.69 -11.54 C:17002 21.94 -9.47 C:6002 15.17 -14.70 C:18 12.43 -12.28 C:19 10.51 -12.20 O 21.41 -7.11 O 16.33 -12.57 O 11.49 -7.11 O 17.20 -10.74 O 18.06 -6.92 O 16.27 -11.27 C:2 10.31 -9.20 C:12 15.07 -6.44 C:3 10.31 -10.57 C:11 13.90 -7.11 C:17 18.73 -7.83 C:20 12.69 -7.83 C:14 16.27 -8.51 O 19.67 -8.78 O 13.77 -10.13 O 13.90 -12.63 C:17001 21.02 -8.51 C:6001 15.17 -13.30 C:1 11.49 -8.51 C:13 16.27 -7.11 C:15 16.61 -9.47 C:6 13.90 -11.27 C:4 11.49 -11.27 C:9 13.90 -8.51 C:5 12.69 -10.57 C:16 17.39 -8.11 C:7 15.07 -10.57 C:10 12.69 -9.20 C:8 15.07 -9.20 30 1 -1 31 2 -1 3 23 1 4 24 1 29 5 -1 29 6 -2 7 23 2 8 24 2 25 9 -1 27 10 -1 32 11 -1 33 12 -1 13 15 1 13 25 1 14 16 1 14 26 1 15 29 1 16 30 1 17 20 1 32 17 -2 18 21 1 34 18 -2 26 19 -2 35 19 -2 20 23 1 21 33 1 22 24 1 28 22 -1 25 34 1 26 32 1 27 32 1 27 35 1 28 31 1 28 33 1 29 31 1 30 34 1 30 35 1 31 34 1 33 35 1', '35 39 H 13.90 -9.47 H 12.69 -11.54 C 21.94 -9.47 C 15.17 -14.70 C 12.43 -12.28 C 10.51 -12.20 O 21.41 -7.11 O 16.33 -12.57 O 11.49 -7.11 O 17.20 -10.74 O 18.06 -6.92 O 16.27 -11.27 C 10.31 -9.20 C 15.07 -6.44 C 10.31 -10.57 C 13.90 -7.11 C 18.73 -7.83 C 12.69 -7.83 C 16.27 -8.51 O 19.67 -8.78 O 13.77 -10.13 O 13.90 -12.63 C 21.02 -8.51 C 15.17 -13.30 C 11.49 -8.51 C 16.27 -7.11 C 16.61 -9.47 C 13.90 -11.27 C 11.49 -11.27 C 13.90 -8.51 C 12.69 -10.57 C 17.39 -8.11 C 15.07 -10.57 C 12.69 -9.20 C 15.07 -9.20 30 1 -1 31 2 -1 3 23 1 4 24 1 29 5 -1 29 6 -2 7 23 2 8 24 2 25 9 -1 27 10 -1 32 11 -1 33 12 -1 13 15 1 13 25 1 14 16 1 14 26 1 15 29 1 16 30 1 17 20 1 32 17 -2 18 21 1 34 18 -2 26 19 -2 35 19 -2 20 23 1 21 33 1 22 24 1 28 22 -1 25 34 1 26 32 1 27 32 1 27 35 1 28 31 1 28 33 1 29 31 1 30 34 1 30 35 1 31 34 1 33 35 1', '35 39 H 13.90 -9.47 H 12.69 -11.54 C:20 21.94 -9.47 C:21 15.17 -14.70 C:32 12.43 -12.28 C:23 10.51 -12.20 O 21.41 -7.11 O 16.33 -12.57 O 11.49 -7.11 O 17.20 -10.74 O 18.06 -6.92 O 16.27 -11.27 C:27 10.31 -9.20 C:20 15.07 -6.44 C:34 10.31 -10.57 C:15 13.90 -7.11 C:71 18.73 -7.83 C:66 12.69 -7.83 C:26 16.27 -8.51 O 19.67 -8.78 O 13.77 -10.13 O 13.90 -12.63 C:170 21.02 -8.51 C:171 15.17 -13.30 C:65 11.49 -8.51 C:37 16.27 -7.11 C:72 16.61 -9.47 C:75 13.90 -11.27 C:34 11.49 -11.27 C:37 13.90 -8.51 C:51 12.69 -10.57 C:78 17.39 -8.11 C:96 15.07 -10.57 C:41 12.69 -9.20 C:53 15.07 -9.20 30 1 -1 31 2 -1 3 23 1 4 24 1 29 5 -1 29 6 -2 7 23 2 8 24 2 25 9 -1 27 10 -1 32 11 -1 33 12 -1 13 15 1 13 25 1 14 16 1 14 26 1 15 29 1 16 30 1 17 20 1 32 17 -2 18 21 1 34 18 -2 26 19 -2 35 19 -2 20 23 1 21 33 1 22 24 1 28 22 -1 25 34 1 26 32 1 27 32 1 27 35 1 28 31 1 28 33 1 29 31 1 30 34 1 30 35 1 31 34 1 33 35 1', 'C24H36O9', 468.267, 'P', 'ph38_921_9', 3125, '', '', '1', 1, NULL, NULL),
(12126, 'Rabdophyllin H', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@@:9]13[CH2:11][CH2:12][C@H:13]2[CH:14](O)[C@:8]1([CH2:15][C@@:16]2(O)[CH2:17]O[C:17001]([CH3:17002])=O)[C@@:7]5(O)O[CH2:20][C@:10]34[CH2:1][CH2:2][CH2:3][C@@:4]([CH3:18])([CH3:19])[C@@:5]4([H])[C@@H:6]5O[C:6001]([CH3:6002])=O', '[H][C@@]13CC[C@H]2C(O)[C@]1(C[C@@]2(O)COC(C)=O)[C@@]5(O)OC[C@]34CCC[C@@](C)(C)[C@@]4([H])[C@@H]5OC(C)=O', '[H][C@@:45]13[CH2:15][CH2:21][C@H:44]2[CH:72](O)[C@:54]1([CH2:74][C@@:78]2(O)[CH2:74]O[C:170]([CH3:21])=O)[C@@:98]5(O)O[CH2:66][C@:36]34[CH2:31][CH2:19][CH2:41][C@@:34]([CH3:33])([CH3:22])[C@@:55]4([H])[C@@H:75]5O[C:171]([CH3:21])=O', '34 38 H 13.89 -9.49 H 12.69 -11.57 C:17002 21.95 -9.49 C:6002 15.12 -14.73 C:18 12.42 -12.31 C:19 10.49 -12.23 O 21.40 -7.15 O 16.33 -12.61 O 17.45 -9.22 O 18.06 -6.94 O 16.27 -11.25 C:2 10.29 -9.22 C:12 15.06 -6.46 C:3 10.29 -10.59 C:11 13.89 -7.15 C:1 11.47 -8.53 C:17 18.73 -7.85 C:20 12.69 -7.85 C:15 16.61 -9.49 O 19.67 -8.80 O 13.77 -10.15 O 13.89 -12.67 C:17001 21.01 -8.53 C:6001 15.12 -13.33 C:14 16.27 -8.53 C:13 16.27 -7.15 C:6 13.89 -11.30 C:4 11.47 -11.30 C:9 13.89 -8.53 C:16 17.39 -8.13 C:5 12.69 -10.59 C:7 15.06 -10.59 C:10 12.69 -9.22 C:8 15.06 -9.22 29 1 -1 31 2 -1 3 23 1 4 24 1 28 5 -1 28 6 -2 7 23 2 8 24 2 9 25 1 30 10 -1 32 11 -1 12 14 1 12 16 1 13 15 1 13 26 1 14 28 1 15 29 1 16 33 1 17 20 1 30 17 -2 18 21 1 33 18 -2 19 30 1 19 34 1 20 23 1 21 32 1 22 24 1 27 22 -1 26 25 -2 34 25 -2 26 30 1 27 31 1 27 32 1 28 31 1 29 33 1 29 34 1 31 33 1 32 34 1', '34 38 H 13.89 -9.49 H 12.69 -11.57 C 21.95 -9.49 C 15.12 -14.73 C 12.42 -12.31 C 10.49 -12.23 O 21.40 -7.15 O 16.33 -12.61 O 17.45 -9.22 O 18.06 -6.94 O 16.27 -11.25 C 10.29 -9.22 C 15.06 -6.46 C 10.29 -10.59 C 13.89 -7.15 C 11.47 -8.53 C 18.73 -7.85 C 12.69 -7.85 C 16.61 -9.49 O 19.67 -8.80 O 13.77 -10.15 O 13.89 -12.67 C 21.01 -8.53 C 15.12 -13.33 C 16.27 -8.53 C 16.27 -7.15 C 13.89 -11.30 C 11.47 -11.30 C 13.89 -8.53 C 17.39 -8.13 C 12.69 -10.59 C 15.06 -10.59 C 12.69 -9.22 C 15.06 -9.22 29 1 -1 31 2 -1 3 23 1 4 24 1 28 5 -1 28 6 -2 7 23 2 8 24 2 9 25 1 30 10 -1 32 11 -1 12 14 1 12 16 1 13 15 1 13 26 1 14 28 1 15 29 1 16 33 1 17 20 1 30 17 -2 18 21 1 33 18 -2 19 30 1 19 34 1 20 23 1 21 32 1 22 24 1 27 22 -1 26 25 -2 34 25 -2 26 30 1 27 31 1 27 32 1 28 31 1 29 33 1 29 34 1 31 33 1 32 34 1', '34 38 H 13.89 -9.49 H 12.69 -11.57 C:21 21.95 -9.49 C:21 15.12 -14.73 C:33 12.42 -12.31 C:22 10.49 -12.23 O 21.40 -7.15 O 16.33 -12.61 O 17.45 -9.22 O 18.06 -6.94 O 16.27 -11.25 C:19 10.29 -9.22 C:21 15.06 -6.46 C:41 10.29 -10.59 C:15 13.89 -7.15 C:31 11.47 -8.53 C:74 18.73 -7.85 C:66 12.69 -7.85 C:74 16.61 -9.49 O 19.67 -8.80 O 13.77 -10.15 O 13.89 -12.67 C:170 21.01 -8.53 C:171 15.12 -13.33 C:72 16.27 -8.53 C:44 16.27 -7.15 C:75 13.89 -11.30 C:34 11.47 -11.30 C:45 13.89 -8.53 C:78 17.39 -8.13 C:55 12.69 -10.59 C:98 15.06 -10.59 C:36 12.69 -9.22 C:54 15.06 -9.22 29 1 -1 31 2 -1 3 23 1 4 24 1 28 5 -1 28 6 -2 7 23 2 8 24 2 9 25 1 30 10 -1 32 11 -1 12 14 1 12 16 1 13 15 1 13 26 1 14 28 1 15 29 1 16 33 1 17 20 1 30 17 -2 18 21 1 33 18 -2 19 30 1 19 34 1 20 23 1 21 32 1 22 24 1 27 22 -1 26 25 -2 34 25 -2 26 30 1 27 31 1 27 32 1 28 31 1 29 33 1 29 34 1 31 33 1 32 34 1', 'C24H36O8', 452.268, 'P', 'ph38_921_6', 3125, '', '', '1', 1, NULL, NULL),
(12127, 'Enmenol', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@@:9]13[CH2:11][CH2:12][C@@H:13]2[C:16](=[CH2:17])[C@@H:15](O)[C@@:8]1([CH:14]2O)[C@@:7]5(O)O[CH2:20][C@:10]34[C@@H:1](O)[CH2:2][CH2:3][C@:4]([CH3:19])([CH3:18])[C@@:5]4([H])[C@@H:6]5O', '[H][C@@]13CC[C@@H]2C(=C)[C@@H](O)[C@@]1(C2O)[C@@]5(O)OC[C@]34[C@@H](O)CC[C@](C)(C)[C@@]4([H])[C@@H]5O', '[H][C@@:46]13[CH2:19][CH2:33][C@@H:45]2[C:161](=[CH2:109])[C@@H:76](O)[C@@:54]1([CH:74]2O)[C@@:100]5(O)O[CH2:66][C@:41]34[C@@H:73](O)[CH2:31][CH2:39][C@:34]([CH3:21])([CH3:33])[C@@:58]4([H])[C@@H:74]5O', '28 32 H 15.52 -10.52 H 14.33 -12.60 C:17 20.34 -8.89 C:19 12.14 -13.25 C:18 14.06 -13.33 O 13.11 -8.17 O 18.83 -11.79 O 19.07 -10.25 O 15.52 -13.69 O 17.90 -12.28 C:2 11.94 -10.25 C:12 16.69 -7.50 C:3 11.94 -11.62 C:11 15.52 -8.17 C:20 14.33 -8.89 O 15.41 -11.18 C:16 19.01 -9.17 C:1 13.11 -9.57 C:15 18.24 -10.52 C:14 17.90 -9.57 C:13 17.90 -8.17 C:6 15.52 -12.33 C:4 13.11 -12.33 C:9 15.52 -9.57 C:5 14.33 -11.62 C:7 16.69 -11.62 C:10 14.33 -10.25 C:8 16.69 -10.25 24 1 -1 25 2 -1 3 17 2 23 4 -2 23 5 -1 18 6 -2 19 7 -1 8 20 1 22 9 -1 26 10 -1 11 13 1 11 18 1 12 14 1 12 21 1 13 23 1 14 24 1 15 16 1 27 15 -2 16 26 1 17 19 1 17 21 1 18 27 1 19 28 1 21 20 -2 28 20 -2 22 25 1 22 26 1 23 25 1 24 27 1 24 28 1 25 27 1 26 28 1', '28 32 H 15.52 -10.52 H 14.33 -12.60 C 20.34 -8.89 C 12.14 -13.25 C 14.06 -13.33 O 13.11 -8.17 O 18.83 -11.79 O 19.07 -10.25 O 15.52 -13.69 O 17.90 -12.28 C 11.94 -10.25 C 16.69 -7.50 C 11.94 -11.62 C 15.52 -8.17 C 14.33 -8.89 O 15.41 -11.18 C 19.01 -9.17 C 13.11 -9.57 C 18.24 -10.52 C 17.90 -9.57 C 17.90 -8.17 C 15.52 -12.33 C 13.11 -12.33 C 15.52 -9.57 C 14.33 -11.62 C 16.69 -11.62 C 14.33 -10.25 C 16.69 -10.25 24 1 -1 25 2 -1 3 17 2 23 4 -2 23 5 -1 18 6 -2 19 7 -1 8 20 1 22 9 -1 26 10 -1 11 13 1 11 18 1 12 14 1 12 21 1 13 23 1 14 24 1 15 16 1 27 15 -2 16 26 1 17 19 1 17 21 1 18 27 1 19 28 1 21 20 -2 28 20 -2 22 25 1 22 26 1 23 25 1 24 27 1 24 28 1 25 27 1 26 28 1', '28 32 H 15.52 -10.52 H 14.33 -12.60 C:109 20.34 -8.89 C:21 12.14 -13.25 C:33 14.06 -13.33 O 13.11 -8.17 O 18.83 -11.79 O 19.07 -10.25 O 15.52 -13.69 O 17.90 -12.28 C:31 11.94 -10.25 C:33 16.69 -7.50 C:39 11.94 -11.62 C:19 15.52 -8.17 C:66 14.33 -8.89 O 15.41 -11.18 C:161 19.01 -9.17 C:73 13.11 -9.57 C:76 18.24 -10.52 C:74 17.90 -9.57 C:45 17.90 -8.17 C:74 15.52 -12.33 C:34 13.11 -12.33 C:46 15.52 -9.57 C:58 14.33 -11.62 C:100 16.69 -11.62 C:41 14.33 -10.25 C:54 16.69 -10.25 24 1 -1 25 2 -1 3 17 2 23 4 -2 23 5 -1 18 6 -2 19 7 -1 8 20 1 22 9 -1 26 10 -1 11 13 1 11 18 1 12 14 1 12 21 1 13 23 1 14 24 1 15 16 1 27 15 -2 16 26 1 17 19 1 17 21 1 18 27 1 19 28 1 21 20 -2 28 20 -2 22 25 1 22 26 1 23 25 1 24 27 1 24 28 1 25 27 1 26 28 1', 'C20H30O6', 366.226, 'P', 'ph38_921_12', 3125, '', '', '1', 1, NULL, NULL),
(12128, '', '7,11,14-Triacetyl macrocalyxin F', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:5]12[CH2:6][C@@H:7](O[C:7001]([CH3:7002])=O)[C@:8]45[C:15](=O)[C:16](=[CH2:17])[C@@H:13]([CH2:12][C@@:11]3(O[C:11001]([CH3:11002])=O)O[CH2:20][C@:10]1([CH2:1][CH2:2][CH2:3][C@:4]2([CH3:19])[CH:18]=O)[C@:9]34[H])[CH:14]5O[C:14001]([CH3:14002])=O', '[H][C@]12C[C@@H](OC(C)=O)[C@]45C(=O)C(=C)[C@@H](C[C@@]3(OC(C)=O)OC[C@]1(CCC[C@]2(C)C=O)[C@]34[H])C5OC(C)=O', '[H][C@:43]12[CH2:26][C@@H:72](O[C:171]([CH3:22])=O)[C@:57]45[C:203](=O)[C:149](=[CH2:118])[C@@H:42]([CH2:43][C@@:109]3(O[C:170]([CH3:21])=O)O[CH2:70][C@:48]1([CH2:36][CH2:18][CH2:31][C@:50]2([CH3:13])[CH:204]=O)[C@:59]34[H])[CH:74]5O[C:170]([CH3:21])=O', '37 41 H 13.72 -13.55 H 14.97 -11.42 C:17 19.95 -9.68 C:7002 18.60 -15.27 C:14002 21.00 -11.13 C:11002 16.20 -5.54 C:19 11.45 -14.22 O 13.03 -15.68 O 16.20 -15.27 O 19.79 -13.27 O 17.35 -7.61 O 18.35 -12.72 C:18 13.44 -14.31 C:2 11.24 -11.13 C:3 11.24 -12.54 C:1 12.45 -10.43 C:20 13.72 -9.75 C:6 14.97 -13.27 C:12 16.20 -8.28 O 13.72 -8.37 O 17.41 -13.27 O 18.60 -11.13 O 14.97 -7.61 C:7001 17.41 -14.60 C:14001 19.79 -11.84 C:11001 16.20 -6.92 C:16 18.60 -10.03 C:15 17.77 -11.42 C:13 17.41 -9.01 C:7 16.20 -12.54 C:14 17.41 -10.43 C:4 12.45 -13.27 C:5 13.72 -12.54 C:9 14.97 -10.43 C:11 14.97 -9.01 C:10 13.72 -11.13 C:8 16.20 -11.13 33 1 -1 34 2 -1 3 27 2 4 24 1 5 25 1 6 26 1 32 7 -2 8 13 2 9 24 2 10 25 2 11 26 2 12 28 2 32 13 -1 14 15 1 14 16 1 15 32 1 16 36 1 17 20 1 36 17 -2 18 30 1 18 33 1 19 29 1 19 35 1 20 35 1 21 24 1 30 21 -2 22 25 1 22 31 1 23 26 1 35 23 -1 27 28 1 27 29 1 28 37 1 29 31 -2 30 37 1 37 31 -2 32 33 1 33 36 1 34 35 1 34 36 1 34 37 1', '37 41 H 13.72 -13.55 H 14.97 -11.42 C 19.95 -9.68 C 18.60 -15.27 C 21.00 -11.13 C 16.20 -5.54 C 11.45 -14.22 O 13.03 -15.68 O 16.20 -15.27 O 19.79 -13.27 O 17.35 -7.61 O 18.35 -12.72 C 13.44 -14.31 C 11.24 -11.13 C 11.24 -12.54 C 12.45 -10.43 C 13.72 -9.75 C 14.97 -13.27 C 16.20 -8.28 O 13.72 -8.37 O 17.41 -13.27 O 18.60 -11.13 O 14.97 -7.61 C 17.41 -14.60 C 19.79 -11.84 C 16.20 -6.92 C 18.60 -10.03 C 17.77 -11.42 C 17.41 -9.01 C 16.20 -12.54 C 17.41 -10.43 C 12.45 -13.27 C 13.72 -12.54 C 14.97 -10.43 C 14.97 -9.01 C 13.72 -11.13 C 16.20 -11.13 33 1 -1 34 2 -1 3 27 2 4 24 1 5 25 1 6 26 1 32 7 -2 8 13 2 9 24 2 10 25 2 11 26 2 12 28 2 32 13 -1 14 15 1 14 16 1 15 32 1 16 36 1 17 20 1 36 17 -2 18 30 1 18 33 1 19 29 1 19 35 1 20 35 1 21 24 1 30 21 -2 22 25 1 22 31 1 23 26 1 35 23 -1 27 28 1 27 29 1 28 37 1 29 31 -2 30 37 1 37 31 -2 32 33 1 33 36 1 34 35 1 34 36 1 34 37 1', '37 41 H 13.72 -13.55 H 14.97 -11.42 C:118 19.95 -9.68 C:22 18.60 -15.27 C:21 21.00 -11.13 C:21 16.20 -5.54 C:13 11.45 -14.22 O 13.03 -15.68 O 16.20 -15.27 O 19.79 -13.27 O 17.35 -7.61 O 18.35 -12.72 C:204 13.44 -14.31 C:18 11.24 -11.13 C:31 11.24 -12.54 C:36 12.45 -10.43 C:70 13.72 -9.75 C:26 14.97 -13.27 C:43 16.20 -8.28 O 13.72 -8.37 O 17.41 -13.27 O 18.60 -11.13 O 14.97 -7.61 C:171 17.41 -14.60 C:170 19.79 -11.84 C:170 16.20 -6.92 C:149 18.60 -10.03 C:203 17.77 -11.42 C:42 17.41 -9.01 C:72 16.20 -12.54 C:74 17.41 -10.43 C:50 12.45 -13.27 C:43 13.72 -12.54 C:59 14.97 -10.43 C:109 14.97 -9.01 C:48 13.72 -11.13 C:57 16.20 -11.13 33 1 -1 34 2 -1 3 27 2 4 24 1 5 25 1 6 26 1 32 7 -2 8 13 2 9 24 2 10 25 2 11 26 2 12 28 2 32 13 -1 14 15 1 14 16 1 15 32 1 16 36 1 17 20 1 36 17 -2 18 30 1 18 33 1 19 29 1 19 35 1 20 35 1 21 24 1 30 21 -2 22 25 1 22 31 1 23 26 1 35 23 -1 27 28 1 27 29 1 28 37 1 29 31 -2 30 37 1 37 31 -2 32 33 1 33 36 1 34 35 1 34 36 1 34 37 1', 'C26H32O9', 488.289, 'P', 'ph38_921_3', 3125, '', '', '1', 1, NULL, NULL),
(12129, 'Laxiflorin A', '', 'Terpenoids', 'Diterpenoids', 'Trichorabales', '[H][C@@:9]12[CH2:11][CH2:12][C@H:13]4[CH2:14][C@@:8]1([C:7](=O)O[CH2:20][C@:10]23[C:1](=O)[CH:2]=[CH:3][C@:4]([CH3:19])([CH3:18])[C@H:5]3[CH2:6]O)[C@H:15](O)[C:16]4=[CH2:17]', '[H][C@@]12CC[C@H]4C[C@@]1(C(=O)OC[C@]23C(=O)C=C[C@](C)(C)[C@H]3CO)[C@H](O)C4=C', '[H][C@@:36]12[CH2:18][CH2:34][C@H:37]4[CH2:32][C@@:58]1([C:176](=O)O[CH2:70][C@:52]23[C:202](=O)[CH:125]=[CH:159][C@:37]([CH3:24])([CH3:32])[C@H:48]3[CH2:59]O)[C@H:83](O)[C:161]4=[CH2:109]', '26 29 H 16.22 -10.86 C:17 21.10 -9.21 C:19 11.90 -11.85 C:18 11.17 -10.64 O 15.85 -8.06 O 18.64 -12.63 O 12.63 -13.41 O 19.51 -12.16 C:2 13.75 -8.49 C:3 12.58 -9.21 C:6 13.82 -12.70 C:12 17.41 -7.79 C:11 16.22 -8.49 C:20 15.00 -11.96 C:14 18.64 -9.87 O 16.22 -12.70 C:16 19.74 -9.47 C:1 15.00 -9.21 C:7 17.41 -11.96 C:13 18.64 -8.49 C:15 18.95 -10.86 C:5 13.82 -11.30 C:4 12.58 -10.64 C:9 16.22 -9.87 C:10 15.00 -10.58 C:8 17.41 -10.58 24 1 -1 2 17 2 23 3 -2 23 4 -1 5 18 2 6 19 2 7 11 1 21 8 -1 9 10 2 9 18 1 10 23 1 22 11 -2 12 13 1 12 20 1 13 24 1 14 16 1 25 14 -2 20 15 -2 26 15 -2 16 19 1 17 20 1 17 21 1 18 25 1 19 26 1 21 26 1 22 23 1 22 25 1 24 25 1 24 26 1', '26 29 H 16.22 -10.86 C 21.10 -9.21 C 11.90 -11.85 C 11.17 -10.64 O 15.85 -8.06 O 18.64 -12.63 O 12.63 -13.41 O 19.51 -12.16 C 13.75 -8.49 C 12.58 -9.21 C 13.82 -12.70 C 17.41 -7.79 C 16.22 -8.49 C 15.00 -11.96 C 18.64 -9.87 O 16.22 -12.70 C 19.74 -9.47 C 15.00 -9.21 C 17.41 -11.96 C 18.64 -8.49 C 18.95 -10.86 C 13.82 -11.30 C 12.58 -10.64 C 16.22 -9.87 C 15.00 -10.58 C 17.41 -10.58 24 1 -1 2 17 2 23 3 -2 23 4 -1 5 18 2 6 19 2 7 11 1 21 8 -1 9 10 2 9 18 1 10 23 1 22 11 -2 12 13 1 12 20 1 13 24 1 14 16 1 25 14 -2 20 15 -2 26 15 -2 16 19 1 17 20 1 17 21 1 18 25 1 19 26 1 21 26 1 22 23 1 22 25 1 24 25 1 24 26 1', '26 29 H 16.22 -10.86 C:109 21.10 -9.21 C:24 11.90 -11.85 C:32 11.17 -10.64 O 15.85 -8.06 O 18.64 -12.63 O 12.63 -13.41 O 19.51 -12.16 C:125 13.75 -8.49 C:159 12.58 -9.21 C:59 13.82 -12.70 C:34 17.41 -7.79 C:18 16.22 -8.49 C:70 15.00 -11.96 C:32 18.64 -9.87 O 16.22 -12.70 C:161 19.74 -9.47 C:202 15.00 -9.21 C:176 17.41 -11.96 C:37 18.64 -8.49 C:83 18.95 -10.86 C:48 13.82 -11.30 C:37 12.58 -10.64 C:36 16.22 -9.87 C:52 15.00 -10.58 C:58 17.41 -10.58 24 1 -1 2 17 2 23 3 -2 23 4 -1 5 18 2 6 19 2 7 11 1 21 8 -1 9 10 2 9 18 1 10 23 1 22 11 -2 12 13 1 12 20 1 13 24 1 14 16 1 25 14 -2 20 15 -2 26 15 -2 16 19 1 17 20 1 17 21 1 18 25 1 19 26 1 21 26 1 22 23 1 22 25 1 24 25 1 24 26 1', 'C20H26O5', 346.219, 'P', 'ph38_1451_1', 3126, '', '', '1', 1, NULL, NULL),
(12130, 'Laxiflorin B', '', 'Terpenoids', 'Diterpenoids', 'Trichorabales', '[H][C@@:9]12[CH2:11][CH2:12][C@H:13]4[CH2:14][C@@:8]1([C:7](=O)O[CH2:20][C@:10]23[C:1](=O)[CH:2]=[CH:3][C@@:4]([CH3:18])([CH3:19])[C@H:5]3[CH2:6]O)[C:15](=O)[C:16]4=[CH2:17]', '[H][C@@]12CC[C@H]4C[C@@]1(C(=O)OC[C@]23C(=O)C=C[C@@](C)(C)[C@H]3CO)C(=O)C4=C', '[H][C@@:42]12[CH2:18][CH2:31][C@H:36]4[CH2:31][C@@:59]1([C:170](=O)O[CH2:71][C@:53]23[C:201](=O)[CH:124]=[CH:159][C@@:37]([CH3:32])([CH3:24])[C@H:47]3[CH2:58]O)[C:203](=O)[C:152]4=[CH2:118]', '26 29 H 16.22 -10.86 C:17 21.10 -9.21 C:18 11.17 -10.64 C:19 11.90 -11.85 O 15.85 -8.06 O 18.64 -12.63 O 19.51 -12.16 O 12.63 -13.41 C:2 13.75 -8.49 C:3 12.58 -9.21 C:6 13.82 -12.70 C:12 17.41 -7.79 C:11 16.22 -8.49 C:20 15.00 -11.96 C:14 18.64 -9.87 O 16.22 -12.70 C:16 19.74 -9.47 C:1 15.00 -9.21 C:7 17.41 -11.96 C:15 18.95 -10.86 C:13 18.64 -8.49 C:5 13.82 -11.30 C:4 12.58 -10.64 C:9 16.22 -9.87 C:8 17.41 -10.58 C:10 15.00 -10.58 24 1 -1 2 17 2 23 3 -1 23 4 -2 5 18 2 6 19 2 7 20 2 8 11 1 9 10 2 9 18 1 10 23 1 22 11 -2 12 13 1 12 21 1 13 24 1 14 16 1 26 14 -2 21 15 -2 25 15 -2 16 19 1 17 20 1 17 21 1 18 26 1 19 25 1 20 25 1 22 23 1 22 26 1 24 25 1 24 26 1', '26 29 H 16.22 -10.86 C 21.10 -9.21 C 11.17 -10.64 C 11.90 -11.85 O 15.85 -8.06 O 18.64 -12.63 O 19.51 -12.16 O 12.63 -13.41 C 13.75 -8.49 C 12.58 -9.21 C 13.82 -12.70 C 17.41 -7.79 C 16.22 -8.49 C 15.00 -11.96 C 18.64 -9.87 O 16.22 -12.70 C 19.74 -9.47 C 15.00 -9.21 C 17.41 -11.96 C 18.95 -10.86 C 18.64 -8.49 C 13.82 -11.30 C 12.58 -10.64 C 16.22 -9.87 C 17.41 -10.58 C 15.00 -10.58 24 1 -1 2 17 2 23 3 -1 23 4 -2 5 18 2 6 19 2 7 20 2 8 11 1 9 10 2 9 18 1 10 23 1 22 11 -2 12 13 1 12 21 1 13 24 1 14 16 1 26 14 -2 21 15 -2 25 15 -2 16 19 1 17 20 1 17 21 1 18 26 1 19 25 1 20 25 1 22 23 1 22 26 1 24 25 1 24 26 1', '26 29 H 16.22 -10.86 C:118 21.10 -9.21 C:32 11.17 -10.64 C:24 11.90 -11.85 O 15.85 -8.06 O 18.64 -12.63 O 19.51 -12.16 O 12.63 -13.41 C:124 13.75 -8.49 C:159 12.58 -9.21 C:58 13.82 -12.70 C:31 17.41 -7.79 C:18 16.22 -8.49 C:71 15.00 -11.96 C:31 18.64 -9.87 O 16.22 -12.70 C:152 19.74 -9.47 C:201 15.00 -9.21 C:170 17.41 -11.96 C:203 18.95 -10.86 C:36 18.64 -8.49 C:47 13.82 -11.30 C:37 12.58 -10.64 C:42 16.22 -9.87 C:59 17.41 -10.58 C:53 15.00 -10.58 24 1 -1 2 17 2 23 3 -1 23 4 -2 5 18 2 6 19 2 7 20 2 8 11 1 9 10 2 9 18 1 10 23 1 22 11 -2 12 13 1 12 21 1 13 24 1 14 16 1 26 14 -2 21 15 -2 25 15 -2 16 19 1 17 20 1 17 21 1 18 26 1 19 25 1 20 25 1 22 23 1 22 26 1 24 25 1 24 26 1', 'C20H24O5', 344.219, 'P', 'ph38_1451_2', 3126, '', '', '1', 1, NULL, NULL),
(12131, 'Laxiflorin C', '', 'Terpenoids', 'Diterpenoids', 'Trichorabales', '[H][C@@:9]12[CH2:11][CH2:12][C@H:13]4[CH2:14][C@@:8]1([C:7](=O)O[CH2:20][C@:10]23[C:1](=O)[CH:2]=[CH:3][C@:4]([CH3:19])([CH3:18])[C@H:5]3[CH2:6]O)[C:15](=O)[CH:16]4[CH3:17]', '[H][C@@]12CC[C@H]4C[C@@]1(C(=O)OC[C@]23C(=O)C=C[C@](C)(C)[C@H]3CO)C(=O)C4C', '[H][C@@:42]12[CH2:20][CH2:18][C@H:33]4[CH2:33][C@@:60]1([C:176](=O)O[CH2:71][C@:52]23[C:201](=O)[CH:125]=[CH:159][C@:37]([CH3:24])([CH3:32])[C@H:47]3[CH2:58]O)[C:218](=O)[CH:49]4[CH3:12]', '26 29 H 16.22 -10.86 C:17 21.10 -9.21 C:19 11.90 -11.85 C:18 11.17 -10.64 O 15.85 -8.06 O 18.64 -12.63 O 19.51 -12.16 O 12.63 -13.41 C:2 13.75 -8.49 C:3 12.58 -9.21 C:6 13.82 -12.70 C:12 17.41 -7.79 C:11 16.22 -8.49 C:20 15.00 -11.96 C:14 18.64 -9.87 O 16.22 -12.70 C:1 15.00 -9.21 C:7 17.41 -11.96 C:15 18.95 -10.86 C:16 19.74 -9.47 C:13 18.64 -8.49 C:5 13.82 -11.30 C:4 12.58 -10.64 C:9 16.22 -9.87 C:8 17.41 -10.58 C:10 15.00 -10.58 24 1 -1 2 20 1 23 3 -2 23 4 -1 5 17 2 6 18 2 7 19 2 8 11 1 9 10 2 9 17 1 10 23 1 22 11 -2 12 13 1 12 21 1 13 24 1 14 16 1 26 14 -2 21 15 -2 25 15 -2 16 18 1 17 26 1 18 25 1 19 20 1 19 25 1 20 21 1 22 23 1 22 26 1 24 25 1 24 26 1', '26 29 H 16.22 -10.86 C 21.10 -9.21 C 11.90 -11.85 C 11.17 -10.64 O 15.85 -8.06 O 18.64 -12.63 O 19.51 -12.16 O 12.63 -13.41 C 13.75 -8.49 C 12.58 -9.21 C 13.82 -12.70 C 17.41 -7.79 C 16.22 -8.49 C 15.00 -11.96 C 18.64 -9.87 O 16.22 -12.70 C 15.00 -9.21 C 17.41 -11.96 C 18.95 -10.86 C 19.74 -9.47 C 18.64 -8.49 C 13.82 -11.30 C 12.58 -10.64 C 16.22 -9.87 C 17.41 -10.58 C 15.00 -10.58 24 1 -1 2 20 1 23 3 -2 23 4 -1 5 17 2 6 18 2 7 19 2 8 11 1 9 10 2 9 17 1 10 23 1 22 11 -2 12 13 1 12 21 1 13 24 1 14 16 1 26 14 -2 21 15 -2 25 15 -2 16 18 1 17 26 1 18 25 1 19 20 1 19 25 1 20 21 1 22 23 1 22 26 1 24 25 1 24 26 1', '26 29 H 16.22 -10.86 C:12 21.10 -9.21 C:24 11.90 -11.85 C:32 11.17 -10.64 O 15.85 -8.06 O 18.64 -12.63 O 19.51 -12.16 O 12.63 -13.41 C:125 13.75 -8.49 C:159 12.58 -9.21 C:58 13.82 -12.70 C:18 17.41 -7.79 C:20 16.22 -8.49 C:71 15.00 -11.96 C:33 18.64 -9.87 O 16.22 -12.70 C:201 15.00 -9.21 C:176 17.41 -11.96 C:218 18.95 -10.86 C:49 19.74 -9.47 C:33 18.64 -8.49 C:47 13.82 -11.30 C:37 12.58 -10.64 C:42 16.22 -9.87 C:60 17.41 -10.58 C:52 15.00 -10.58 24 1 -1 2 20 1 23 3 -2 23 4 -1 5 17 2 6 18 2 7 19 2 8 11 1 9 10 2 9 17 1 10 23 1 22 11 -2 12 13 1 12 21 1 13 24 1 14 16 1 26 14 -2 21 15 -2 25 15 -2 16 18 1 17 26 1 18 25 1 19 20 1 19 25 1 20 21 1 22 23 1 22 26 1 24 25 1 24 26 1', 'C20H26O5', 346.219, 'P', 'ph38_1451_3', 3126, '', '', '1', 1, NULL, NULL),
(12132, '8,9-Secokaurane', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:13]13[CH:14]=[C:8]([C:15](=O)[C:16]1=[CH2:17])[C@H:7](O)[CH2:6][C@:5]2([H])[C@@:4]([CH3:19])([CH3:18])[CH2:3][CH2:2][CH2:1][C@@:10]2([CH3:20])[C:9](=O)[CH2:11][CH2:12]3', '[H][C@]13C=C(C(=O)C1=C)[C@H](O)C[C@]2([H])[C@@](C)(C)CCC[C@@]2(C)C(=O)CC3', '[H][C@:42]13[CH:160]=[C:149]([C:195](=O)[C:146]1=[CH2:117])[C@H:64](O)[CH2:37][C@:44]2([H])[C@@:35]([CH3:22])([CH3:34])[CH2:41][CH2:18][CH2:34][C@@:54]2([CH3:17])[C:215](=O)[CH2:31][CH2:26]3', '25 27 H 18.44 -7.01 H 14.55 -13.34 C:17 20.20 -8.74 C:19 12.23 -14.02 C:18 14.25 -14.11 C:20 14.55 -9.46 O 19.39 -11.31 O 16.47 -10.88 O 18.25 -13.01 C:14 17.03 -9.25 C:2 12.03 -10.88 C:11 15.59 -8.74 C:3 12.03 -12.32 C:12 16.56 -7.70 C:1 13.26 -10.16 C:6 15.79 -13.06 C:16 18.79 -9.01 C:15 18.36 -10.36 C:9 15.59 -10.16 C:8 17.03 -10.88 C:7 17.03 -12.32 C:13 17.98 -7.81 C:4 13.26 -13.06 C:5 14.55 -12.32 C:10 14.55 -10.88 22 1 -1 24 2 -1 3 17 2 23 4 -2 23 5 -1 25 6 -2 7 18 2 8 19 2 21 9 -2 10 20 2 10 22 1 11 13 1 11 15 1 12 14 1 12 19 1 13 23 1 14 22 1 15 25 1 16 21 1 16 24 1 17 18 1 17 22 1 18 20 1 19 25 1 20 21 1 23 24 1 24 25 1', '25 27 H 18.44 -7.01 H 14.55 -13.34 C 20.20 -8.74 C 12.23 -14.02 C 14.25 -14.11 C 14.55 -9.46 O 19.39 -11.31 O 16.47 -10.88 O 18.25 -13.01 C 17.03 -9.25 C 12.03 -10.88 C 15.59 -8.74 C 12.03 -12.32 C 16.56 -7.70 C 13.26 -10.16 C 15.79 -13.06 C 18.79 -9.01 C 18.36 -10.36 C 15.59 -10.16 C 17.03 -10.88 C 17.03 -12.32 C 17.98 -7.81 C 13.26 -13.06 C 14.55 -12.32 C 14.55 -10.88 22 1 -1 24 2 -1 3 17 2 23 4 -2 23 5 -1 25 6 -2 7 18 2 8 19 2 21 9 -2 10 20 2 10 22 1 11 13 1 11 15 1 12 14 1 12 19 1 13 23 1 14 22 1 15 25 1 16 21 1 16 24 1 17 18 1 17 22 1 18 20 1 19 25 1 20 21 1 23 24 1 24 25 1', '25 27 H 18.44 -7.01 H 14.55 -13.34 C:117 20.20 -8.74 C:22 12.23 -14.02 C:34 14.25 -14.11 C:17 14.55 -9.46 O 19.39 -11.31 O 16.47 -10.88 O 18.25 -13.01 C:160 17.03 -9.25 C:18 12.03 -10.88 C:31 15.59 -8.74 C:41 12.03 -12.32 C:26 16.56 -7.70 C:34 13.26 -10.16 C:37 15.79 -13.06 C:146 18.79 -9.01 C:195 18.36 -10.36 C:215 15.59 -10.16 C:149 17.03 -10.88 C:64 17.03 -12.32 C:42 17.98 -7.81 C:35 13.26 -13.06 C:44 14.55 -12.32 C:54 14.55 -10.88 22 1 -1 24 2 -1 3 17 2 23 4 -2 23 5 -1 25 6 -2 7 18 2 8 19 2 21 9 -2 10 20 2 10 22 1 11 13 1 11 15 1 12 14 1 12 19 1 13 23 1 14 22 1 15 25 1 16 21 1 16 24 1 17 18 1 17 22 1 18 20 1 19 25 1 20 21 1 23 24 1 24 25 1', 'C20H28O3', 316.228, 'C', 'ph50_423_1', 3127, '', '', '1', 1, NULL, NULL),
(12133, '', 'ent-9,8-Seco-7α-acetoxykaura-8(14),16-dien-9,15-dione', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:13]13[CH:14]=[C:8]([C:15](=O)[C:16]1=[CH2:17])[C@H:7](O[C:7001]([CH3:7002])=O)[CH2:6][C@:5]2([H])[C@:4]([CH3:18])([CH3:19])[CH2:3][CH2:2][CH2:1][C@@:10]2([CH3:20])[C:9](=O)[CH2:11][CH2:12]3', '[H][C@]13C=C(C(=O)C1=C)[C@H](OC(C)=O)C[C@]2([H])[C@](C)(C)CCC[C@@]2(C)C(=O)CC3', '[H][C@:43]13[CH:160]=[C:145]([C:194](=O)[C:146]1=[CH2:117])[C@H:67](O[C:170]([CH3:21])=O)[CH2:33][C@:43]2([H])[C@:35]([CH3:34])([CH3:22])[CH2:41][CH2:18][CH2:34][C@@:54]2([CH3:17])[C:215](=O)[CH2:31][CH2:26]3', '28 30 H 18.44 -6.55 H 14.55 -12.88 C:17 20.20 -8.28 C:7002 19.48 -14.67 C:18 14.25 -13.65 C:19 12.22 -13.56 C:20 14.55 -9.00 O 17.05 -14.67 O 19.39 -10.85 O 16.47 -10.42 C:14 17.05 -8.79 C:2 12.02 -10.42 C:11 15.59 -8.28 C:3 12.02 -11.86 C:12 16.56 -7.24 C:1 13.25 -9.70 C:6 15.79 -12.60 O 18.26 -12.60 C:7001 18.26 -13.95 C:16 18.79 -8.55 C:15 18.36 -9.90 C:9 15.59 -9.70 C:8 17.05 -10.42 C:7 17.05 -11.86 C:13 17.98 -7.35 C:4 13.25 -12.60 C:5 14.55 -11.86 C:10 14.55 -10.42 25 1 -1 27 2 -1 3 20 2 4 19 1 26 5 -1 26 6 -2 28 7 -2 8 19 2 9 21 2 10 22 2 11 23 2 11 25 1 12 14 1 12 16 1 13 15 1 13 22 1 14 26 1 15 25 1 16 28 1 17 24 1 17 27 1 18 19 1 24 18 -2 20 21 1 20 25 1 21 23 1 22 28 1 23 24 1 26 27 1 27 28 1', '28 30 H 18.44 -6.55 H 14.55 -12.88 C 20.20 -8.28 C 19.48 -14.67 C 14.25 -13.65 C 12.22 -13.56 C 14.55 -9.00 O 17.05 -14.67 O 19.39 -10.85 O 16.47 -10.42 C 17.05 -8.79 C 12.02 -10.42 C 15.59 -8.28 C 12.02 -11.86 C 16.56 -7.24 C 13.25 -9.70 C 15.79 -12.60 O 18.26 -12.60 C 18.26 -13.95 C 18.79 -8.55 C 18.36 -9.90 C 15.59 -9.70 C 17.05 -10.42 C 17.05 -11.86 C 17.98 -7.35 C 13.25 -12.60 C 14.55 -11.86 C 14.55 -10.42 25 1 -1 27 2 -1 3 20 2 4 19 1 26 5 -1 26 6 -2 28 7 -2 8 19 2 9 21 2 10 22 2 11 23 2 11 25 1 12 14 1 12 16 1 13 15 1 13 22 1 14 26 1 15 25 1 16 28 1 17 24 1 17 27 1 18 19 1 24 18 -2 20 21 1 20 25 1 21 23 1 22 28 1 23 24 1 26 27 1 27 28 1', '28 30 H 18.44 -6.55 H 14.55 -12.88 C:117 20.20 -8.28 C:21 19.48 -14.67 C:34 14.25 -13.65 C:22 12.22 -13.56 C:17 14.55 -9.00 O 17.05 -14.67 O 19.39 -10.85 O 16.47 -10.42 C:160 17.05 -8.79 C:18 12.02 -10.42 C:31 15.59 -8.28 C:41 12.02 -11.86 C:26 16.56 -7.24 C:34 13.25 -9.70 C:33 15.79 -12.60 O 18.26 -12.60 C:170 18.26 -13.95 C:146 18.79 -8.55 C:194 18.36 -9.90 C:215 15.59 -9.70 C:145 17.05 -10.42 C:67 17.05 -11.86 C:43 17.98 -7.35 C:35 13.25 -12.60 C:43 14.55 -11.86 C:54 14.55 -10.42 25 1 -1 27 2 -1 3 20 2 4 19 1 26 5 -1 26 6 -2 28 7 -2 8 19 2 9 21 2 10 22 2 11 23 2 11 25 1 12 14 1 12 16 1 13 15 1 13 22 1 14 26 1 15 25 1 16 28 1 17 24 1 17 27 1 18 19 1 24 18 -2 20 21 1 20 25 1 21 23 1 22 28 1 23 24 1 26 27 1 27 28 1', 'C22H30O4', 358.249, 'C', 'ph50_423_5', 3127, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(12134, '', 'ent-9,8-Seco-7α-acetoxy-11β-8(14),16-dien-9,15-dione', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:13]13[CH:14]=[C:8]([C:15](=O)[C:16]1=[CH2:17])[C@H:7](O[C:7001]([CH3:7002])=O)[CH2:6][C@:5]2([H])[C@@:4]([CH3:19])([CH3:18])[CH2:3][CH2:2][CH2:1][C@@:10]2([CH3:20])[C:9](=O)[C@@H:11](O)[CH2:12]3', '[H][C@]13C=C(C(=O)C1=C)[C@H](OC(C)=O)C[C@]2([H])[C@@](C)(C)CCC[C@@]2(C)C(=O)[C@@H](O)C3', '[H][C@:41]13[CH:158]=[C:145]([C:194](=O)[C:149]1=[CH2:113])[C@H:67](O[C:170]([CH3:21])=O)[CH2:34][C@:40]2([H])[C@@:34]([CH3:22])([CH3:34])[CH2:41][CH2:18][CH2:32][C@@:55]2([CH3:18])[C:215](=O)[C@@H:78](O)[CH2:36]3', '29 31 H 18.47 -6.54 H 14.59 -12.87 C:17 20.23 -8.27 C:7002 19.51 -14.66 C:19 12.27 -13.55 C:18 14.29 -13.64 C:20 14.59 -8.99 O 17.08 -14.66 O 19.42 -10.84 O 16.50 -10.41 O 14.29 -7.76 C:14 17.08 -8.78 C:2 12.07 -10.41 C:3 12.07 -11.85 C:1 13.29 -9.69 C:12 16.59 -7.23 C:6 15.82 -12.59 O 18.29 -12.59 C:7001 18.29 -13.94 C:16 18.82 -8.54 C:15 18.39 -9.89 C:9 15.62 -9.69 C:8 17.08 -10.41 C:11 15.62 -8.27 C:7 17.08 -11.85 C:13 18.01 -7.34 C:4 13.29 -12.59 C:5 14.59 -11.85 C:10 14.59 -10.41 26 1 -1 28 2 -1 3 20 2 4 19 1 27 5 -2 27 6 -1 29 7 -2 8 19 2 9 21 2 10 22 2 24 11 -1 12 23 2 12 26 1 13 14 1 13 15 1 14 27 1 15 29 1 16 24 1 16 26 1 17 25 1 17 28 1 18 19 1 25 18 -2 20 21 1 20 26 1 21 23 1 22 24 1 22 29 1 23 25 1 27 28 1 28 29 1', '29 31 H 18.47 -6.54 H 14.59 -12.87 C 20.23 -8.27 C 19.51 -14.66 C 12.27 -13.55 C 14.29 -13.64 C 14.59 -8.99 O 17.08 -14.66 O 19.42 -10.84 O 16.50 -10.41 O 14.29 -7.76 C 17.08 -8.78 C 12.07 -10.41 C 12.07 -11.85 C 13.29 -9.69 C 16.59 -7.23 C 15.82 -12.59 O 18.29 -12.59 C 18.29 -13.94 C 18.82 -8.54 C 18.39 -9.89 C 15.62 -9.69 C 17.08 -10.41 C 15.62 -8.27 C 17.08 -11.85 C 18.01 -7.34 C 13.29 -12.59 C 14.59 -11.85 C 14.59 -10.41 26 1 -1 28 2 -1 3 20 2 4 19 1 27 5 -2 27 6 -1 29 7 -2 8 19 2 9 21 2 10 22 2 24 11 -1 12 23 2 12 26 1 13 14 1 13 15 1 14 27 1 15 29 1 16 24 1 16 26 1 17 25 1 17 28 1 18 19 1 25 18 -2 20 21 1 20 26 1 21 23 1 22 24 1 22 29 1 23 25 1 27 28 1 28 29 1', '29 31 H 18.47 -6.54 H 14.59 -12.87 C:113 20.23 -8.27 C:21 19.51 -14.66 C:22 12.27 -13.55 C:34 14.29 -13.64 C:18 14.59 -8.99 O 17.08 -14.66 O 19.42 -10.84 O 16.50 -10.41 O 14.29 -7.76 C:158 17.08 -8.78 C:18 12.07 -10.41 C:41 12.07 -11.85 C:32 13.29 -9.69 C:36 16.59 -7.23 C:34 15.82 -12.59 O 18.29 -12.59 C:170 18.29 -13.94 C:149 18.82 -8.54 C:194 18.39 -9.89 C:215 15.62 -9.69 C:145 17.08 -10.41 C:78 15.62 -8.27 C:67 17.08 -11.85 C:41 18.01 -7.34 C:34 13.29 -12.59 C:40 14.59 -11.85 C:55 14.59 -10.41 26 1 -1 28 2 -1 3 20 2 4 19 1 27 5 -2 27 6 -1 29 7 -2 8 19 2 9 21 2 10 22 2 24 11 -1 12 23 2 12 26 1 13 14 1 13 15 1 14 27 1 15 29 1 16 24 1 16 26 1 17 25 1 17 28 1 18 19 1 25 18 -2 20 21 1 20 26 1 21 23 1 22 24 1 22 29 1 23 25 1 27 28 1 28 29 1', 'C22H30O5', 374.248, 'C', 'ph50_423_6', 3127, '', '', '1', 1, NULL, NULL),
(12135, '', 'ent-9,8-Seco-7α-hydroxt-11-acetoxykaura-8(14),16-dien-9,15-dione', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:13]13[CH:14]=[C:8]([C:15](=O)[C:16]1=[CH2:17])[C@H:7](O)[CH2:6][C@:5]2([H])[C@:4]([CH3:18])([CH3:19])[CH2:3][CH2:2][CH2:1][C@@:10]2([CH3:20])[C:9](=O)[C@@H:11](O[C:11001]([CH3:11002])=O)[CH2:12]3', '[H][C@]13C=C(C(=O)C1=C)[C@H](O)C[C@]2([H])[C@](C)(C)CCC[C@@]2(C)C(=O)[C@@H](OC(C)=O)C3', '[H][C@:41]13[CH:159]=[C:149]([C:195](=O)[C:148]1=[CH2:113])[C@H:64](O)[CH2:32][C@:41]2([H])[C@:34]([CH3:34])([CH3:22])[CH2:42][CH2:18][CH2:32][C@@:55]2([CH3:18])[C:212](=O)[C@@H:78](O[C:169]([CH3:21])=O)[CH2:37]3', '29 31 H 18.47 -7.55 H 14.58 -13.87 C:17 20.23 -9.28 C:11002 12.76 -6.89 C:18 14.28 -14.64 C:19 12.26 -14.55 C:20 14.58 -9.99 O 15.15 -6.50 O 19.42 -11.84 O 16.49 -11.41 O 18.28 -13.59 C:14 17.07 -9.78 C:2 12.06 -11.41 C:3 12.06 -12.85 C:1 13.28 -10.69 C:12 16.58 -8.24 C:6 15.81 -13.59 O 14.28 -8.77 C:11001 14.06 -7.39 C:16 18.82 -9.54 C:15 18.38 -10.89 C:9 15.61 -10.69 C:8 17.07 -11.41 C:7 17.07 -12.85 C:11 15.61 -9.28 C:13 18.00 -8.35 C:4 13.28 -13.59 C:5 14.58 -12.85 C:10 14.58 -11.41 26 1 -1 28 2 -1 3 20 2 4 19 1 27 5 -1 27 6 -2 29 7 -2 8 19 2 9 21 2 10 22 2 24 11 -2 12 23 2 12 26 1 13 14 1 13 15 1 14 27 1 15 29 1 16 25 1 16 26 1 17 24 1 17 28 1 18 19 1 25 18 -1 20 21 1 20 26 1 21 23 1 22 25 1 22 29 1 23 24 1 27 28 1 28 29 1', '29 31 H 18.47 -7.55 H 14.58 -13.87 C 20.23 -9.28 C 12.76 -6.89 C 14.28 -14.64 C 12.26 -14.55 C 14.58 -9.99 O 15.15 -6.50 O 19.42 -11.84 O 16.49 -11.41 O 18.28 -13.59 C 17.07 -9.78 C 12.06 -11.41 C 12.06 -12.85 C 13.28 -10.69 C 16.58 -8.24 C 15.81 -13.59 O 14.28 -8.77 C 14.06 -7.39 C 18.82 -9.54 C 18.38 -10.89 C 15.61 -10.69 C 17.07 -11.41 C 17.07 -12.85 C 15.61 -9.28 C 18.00 -8.35 C 13.28 -13.59 C 14.58 -12.85 C 14.58 -11.41 26 1 -1 28 2 -1 3 20 2 4 19 1 27 5 -1 27 6 -2 29 7 -2 8 19 2 9 21 2 10 22 2 24 11 -2 12 23 2 12 26 1 13 14 1 13 15 1 14 27 1 15 29 1 16 25 1 16 26 1 17 24 1 17 28 1 18 19 1 25 18 -1 20 21 1 20 26 1 21 23 1 22 25 1 22 29 1 23 24 1 27 28 1 28 29 1', '29 31 H 18.47 -7.55 H 14.58 -13.87 C:113 20.23 -9.28 C:21 12.76 -6.89 C:34 14.28 -14.64 C:22 12.26 -14.55 C:18 14.58 -9.99 O 15.15 -6.50 O 19.42 -11.84 O 16.49 -11.41 O 18.28 -13.59 C:159 17.07 -9.78 C:18 12.06 -11.41 C:42 12.06 -12.85 C:32 13.28 -10.69 C:37 16.58 -8.24 C:32 15.81 -13.59 O 14.28 -8.77 C:169 14.06 -7.39 C:148 18.82 -9.54 C:195 18.38 -10.89 C:212 15.61 -10.69 C:149 17.07 -11.41 C:64 17.07 -12.85 C:78 15.61 -9.28 C:41 18.00 -8.35 C:34 13.28 -13.59 C:41 14.58 -12.85 C:55 14.58 -11.41 26 1 -1 28 2 -1 3 20 2 4 19 1 27 5 -1 27 6 -2 29 7 -2 8 19 2 9 21 2 10 22 2 24 11 -2 12 23 2 12 26 1 13 14 1 13 15 1 14 27 1 15 29 1 16 25 1 16 26 1 17 24 1 17 28 1 18 19 1 25 18 -1 20 21 1 20 26 1 21 23 1 22 25 1 22 29 1 23 24 1 27 28 1 28 29 1', 'C22H30O5', 374.248, 'C', 'ph50_423_8', 3127, '', '', '1', 1, NULL, NULL),
(12136, '', 'ent-9,8-Seco-7α,11β-dihydroxykaura-8(14),16-dien-9,15-dione', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:13]13[CH:14]=[C:8]([C:15](=O)[C:16]1=[CH2:17])[C@H:7](O)[CH2:6][C@:5]2([H])[C@@:4]([CH3:19])([CH3:18])[CH2:3][CH2:2][CH2:1][C@@:10]2([CH3:20])[C:9](=O)[C@@H:11](O)[CH2:12]3', '[H][C@]13C=C(C(=O)C1=C)[C@H](O)C[C@]2([H])[C@@](C)(C)CCC[C@@]2(C)C(=O)[C@@H](O)C3', '[H][C@:41]13[CH:158]=[C:150]([C:195](=O)[C:151]1=[CH2:111])[C@H:64](O)[CH2:36][C@:43]2([H])[C@@:35]([CH3:23])([CH3:35])[CH2:42][CH2:19][CH2:33][C@@:56]2([CH3:19])[C:217](=O)[C@@H:78](O)[CH2:39]3', '26 28 H 18.47 -7.04 H 14.58 -13.36 C:17 20.23 -8.77 C:19 12.26 -14.04 C:18 14.28 -14.13 C:20 14.58 -9.48 O 19.42 -11.33 O 16.49 -10.90 O 14.28 -8.26 O 18.28 -13.08 C:14 17.07 -9.27 C:2 12.06 -10.90 C:3 12.06 -12.34 C:1 13.28 -10.18 C:12 16.58 -7.73 C:6 15.81 -13.08 C:16 18.82 -9.03 C:15 18.38 -10.38 C:9 15.61 -10.18 C:8 17.07 -10.90 C:11 15.61 -8.77 C:7 17.07 -12.34 C:13 18.00 -7.84 C:4 13.28 -13.08 C:5 14.58 -12.34 C:10 14.58 -10.90 23 1 -1 25 2 -1 3 17 2 24 4 -2 24 5 -1 26 6 -2 7 18 2 8 19 2 21 9 -1 22 10 -2 11 20 2 11 23 1 12 13 1 12 14 1 13 24 1 14 26 1 15 21 1 15 23 1 16 22 1 16 25 1 17 18 1 17 23 1 18 20 1 19 21 1 19 26 1 20 22 1 24 25 1 25 26 1', '26 28 H 18.47 -7.04 H 14.58 -13.36 C 20.23 -8.77 C 12.26 -14.04 C 14.28 -14.13 C 14.58 -9.48 O 19.42 -11.33 O 16.49 -10.90 O 14.28 -8.26 O 18.28 -13.08 C 17.07 -9.27 C 12.06 -10.90 C 12.06 -12.34 C 13.28 -10.18 C 16.58 -7.73 C 15.81 -13.08 C 18.82 -9.03 C 18.38 -10.38 C 15.61 -10.18 C 17.07 -10.90 C 15.61 -8.77 C 17.07 -12.34 C 18.00 -7.84 C 13.28 -13.08 C 14.58 -12.34 C 14.58 -10.90 23 1 -1 25 2 -1 3 17 2 24 4 -2 24 5 -1 26 6 -2 7 18 2 8 19 2 21 9 -1 22 10 -2 11 20 2 11 23 1 12 13 1 12 14 1 13 24 1 14 26 1 15 21 1 15 23 1 16 22 1 16 25 1 17 18 1 17 23 1 18 20 1 19 21 1 19 26 1 20 22 1 24 25 1 25 26 1', '26 28 H 18.47 -7.04 H 14.58 -13.36 C:111 20.23 -8.77 C:23 12.26 -14.04 C:35 14.28 -14.13 C:19 14.58 -9.48 O 19.42 -11.33 O 16.49 -10.90 O 14.28 -8.26 O 18.28 -13.08 C:158 17.07 -9.27 C:19 12.06 -10.90 C:42 12.06 -12.34 C:33 13.28 -10.18 C:39 16.58 -7.73 C:36 15.81 -13.08 C:151 18.82 -9.03 C:195 18.38 -10.38 C:217 15.61 -10.18 C:150 17.07 -10.90 C:78 15.61 -8.77 C:64 17.07 -12.34 C:41 18.00 -7.84 C:35 13.28 -13.08 C:43 14.58 -12.34 C:56 14.58 -10.90 23 1 -1 25 2 -1 3 17 2 24 4 -2 24 5 -1 26 6 -2 7 18 2 8 19 2 21 9 -1 22 10 -2 11 20 2 11 23 1 12 13 1 12 14 1 13 24 1 14 26 1 15 21 1 15 23 1 16 22 1 16 25 1 17 18 1 17 23 1 18 20 1 19 21 1 19 26 1 20 22 1 24 25 1 25 26 1', 'C20H28O4', 332.227, 'C', 'ph50_423_9', 3127, '', '', '1', 1, NULL, NULL),
(12137, '', 'ent-7α,14β_Dihydroxykaur-16-en-15-one', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:5]23[CH2:6][C@@H:7](O)[C@:8]14[C:15](=O)[C:16](=[CH2:17])[C@@H:13]([CH2:12][CH2:11][C@@:9]1([H])[C@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]3([CH3:19])[CH3:18])[C@H:14]4O', '[H][C@]23C[C@@H](O)[C@]14C(=O)C(=C)[C@@H](CC[C@@]1([H])[C@]2(C)CCC[C@]3(C)C)[C@H]4O', '[H][C@:54]23[CH2:28][C@@H:75](O)[C@:62]14[C:208](=O)[C:148](=[CH2:118])[C@@H:46]([CH2:31][CH2:18][C@@:54]1([H])[C@:40]2([CH3:18])[CH2:40][CH2:19][CH2:42][C@:33]3([CH3:22])[CH3:34])[C@H:75]4O', '25 28 H 14.27 -12.77 H 15.47 -10.68 C:17 20.35 -9.04 C:19 12.04 -13.43 C:18 13.99 -13.52 C:20 14.27 -9.04 O 18.74 -12.10 O 17.89 -12.49 O 19.66 -10.40 C:2 11.85 -10.40 C:12 16.67 -7.62 C:3 11.85 -11.78 C:1 13.04 -9.72 C:11 15.47 -8.32 C:6 15.47 -12.49 C:16 18.99 -9.33 C:15 18.21 -10.80 C:7 16.67 -11.78 C:13 17.89 -8.32 C:14 17.89 -9.72 C:4 13.04 -12.49 C:5 14.27 -11.78 C:9 15.47 -9.72 C:10 14.27 -10.40 C:8 16.67 -10.40 22 1 -1 23 2 -1 3 16 2 21 4 -2 21 5 -1 24 6 -2 7 17 2 18 8 -2 20 9 -1 10 12 1 10 13 1 11 14 1 11 19 1 12 21 1 13 24 1 14 23 1 15 18 1 15 22 1 16 17 1 16 19 1 17 25 1 18 25 1 19 20 -2 25 20 -2 21 22 1 22 24 1 23 24 1 23 25 1', '25 28 H 14.27 -12.77 H 15.47 -10.68 C 20.35 -9.04 C 12.04 -13.43 C 13.99 -13.52 C 14.27 -9.04 O 18.74 -12.10 O 17.89 -12.49 O 19.66 -10.40 C 11.85 -10.40 C 16.67 -7.62 C 11.85 -11.78 C 13.04 -9.72 C 15.47 -8.32 C 15.47 -12.49 C 18.99 -9.33 C 18.21 -10.80 C 16.67 -11.78 C 17.89 -8.32 C 17.89 -9.72 C 13.04 -12.49 C 14.27 -11.78 C 15.47 -9.72 C 14.27 -10.40 C 16.67 -10.40 22 1 -1 23 2 -1 3 16 2 21 4 -2 21 5 -1 24 6 -2 7 17 2 18 8 -2 20 9 -1 10 12 1 10 13 1 11 14 1 11 19 1 12 21 1 13 24 1 14 23 1 15 18 1 15 22 1 16 17 1 16 19 1 17 25 1 18 25 1 19 20 -2 25 20 -2 21 22 1 22 24 1 23 24 1 23 25 1', '25 28 H 14.27 -12.77 H 15.47 -10.68 C:118 20.35 -9.04 C:22 12.04 -13.43 C:34 13.99 -13.52 C:18 14.27 -9.04 O 18.74 -12.10 O 17.89 -12.49 O 19.66 -10.40 C:19 11.85 -10.40 C:31 16.67 -7.62 C:42 11.85 -11.78 C:40 13.04 -9.72 C:18 15.47 -8.32 C:28 15.47 -12.49 C:148 18.99 -9.33 C:208 18.21 -10.80 C:75 16.67 -11.78 C:46 17.89 -8.32 C:75 17.89 -9.72 C:33 13.04 -12.49 C:54 14.27 -11.78 C:54 15.47 -9.72 C:40 14.27 -10.40 C:62 16.67 -10.40 22 1 -1 23 2 -1 3 16 2 21 4 -2 21 5 -1 24 6 -2 7 17 2 18 8 -2 20 9 -1 10 12 1 10 13 1 11 14 1 11 19 1 12 21 1 13 24 1 14 23 1 15 18 1 15 22 1 16 17 1 16 19 1 17 25 1 18 25 1 19 20 -2 25 20 -2 21 22 1 22 24 1 23 24 1 23 25 1', 'C20H30O3', 318.228, 'C', 'ph50_423_10', 3127, '', '', '1', 1, NULL, NULL),
(12138, '', 'ent-7α-Acetoxy-14β-hydroxykaur-16-en-15-one', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@@:9]12[CH2:11][CH2:12][C@@H:13]4[C:16](=[CH2:17])[C:15](=O)[C@:8]1([C@H:7](O[C:7001]([CH3:7002])=O)[CH2:6][C@:5]3([H])[C@:4]([CH3:18])([CH3:19])[CH2:3][CH2:2][CH2:1][C@@:10]23[CH3:20])[C@@H:14]4O', '[H][C@@]12CC[C@@H]4C(=C)C(=O)[C@]1([C@H](OC(C)=O)C[C@]3([H])[C@](C)(C)CCC[C@@]23C)[C@@H]4O', '[H][C@@:55]12[CH2:17][CH2:31][C@@H:46]4[C:147](=[CH2:118])[C:205](=O)[C@:62]1([C@H:77](O[C:168]([CH3:21])=O)[CH2:25][C@:53]3([H])[C@:33]([CH3:33])([CH3:22])[CH2:42][CH2:19][CH2:40][C@@:40]23[CH3:18])[C@@H:75]4O', '28 31 H 15.48 -10.18 H 14.28 -12.27 C:17 20.36 -8.54 C:7002 19.11 -14.09 C:18 14.00 -13.02 C:19 12.04 -12.93 C:20 14.28 -8.54 O 16.69 -14.09 O 18.75 -11.60 O 19.67 -9.90 C:2 11.85 -9.90 C:12 16.69 -7.12 C:3 11.85 -11.28 C:1 13.05 -9.22 C:11 15.48 -7.82 C:6 15.48 -11.99 O 17.90 -11.99 C:7001 17.90 -13.39 C:16 19.00 -8.83 C:15 18.22 -10.30 C:13 17.90 -7.82 C:7 16.68 -11.28 C:14 17.90 -9.22 C:4 13.05 -11.99 C:9 15.48 -9.22 C:5 14.28 -11.28 C:10 14.28 -9.90 C:8 16.69 -9.90 25 1 -1 26 2 -1 3 19 2 4 18 1 24 5 -1 24 6 -2 27 7 -2 8 18 2 9 20 2 23 10 -1 11 13 1 11 14 1 12 15 1 12 21 1 13 24 1 14 27 1 15 25 1 16 22 1 16 26 1 17 18 1 22 17 -2 19 20 1 19 21 1 20 28 1 21 23 -2 22 28 1 28 23 -2 24 26 1 25 27 1 25 28 1 26 27 1', '28 31 H 15.48 -10.18 H 14.28 -12.27 C 20.36 -8.54 C 19.11 -14.09 C 14.00 -13.02 C 12.04 -12.93 C 14.28 -8.54 O 16.69 -14.09 O 18.75 -11.60 O 19.67 -9.90 C 11.85 -9.90 C 16.69 -7.12 C 11.85 -11.28 C 13.05 -9.22 C 15.48 -7.82 C 15.48 -11.99 O 17.90 -11.99 C 17.90 -13.39 C 19.00 -8.83 C 18.22 -10.30 C 17.90 -7.82 C 16.68 -11.28 C 17.90 -9.22 C 13.05 -11.99 C 15.48 -9.22 C 14.28 -11.28 C 14.28 -9.90 C 16.69 -9.90 25 1 -1 26 2 -1 3 19 2 4 18 1 24 5 -1 24 6 -2 27 7 -2 8 18 2 9 20 2 23 10 -1 11 13 1 11 14 1 12 15 1 12 21 1 13 24 1 14 27 1 15 25 1 16 22 1 16 26 1 17 18 1 22 17 -2 19 20 1 19 21 1 20 28 1 21 23 -2 22 28 1 28 23 -2 24 26 1 25 27 1 25 28 1 26 27 1', '28 31 H 15.48 -10.18 H 14.28 -12.27 C:118 20.36 -8.54 C:21 19.11 -14.09 C:33 14.00 -13.02 C:22 12.04 -12.93 C:18 14.28 -8.54 O 16.69 -14.09 O 18.75 -11.60 O 19.67 -9.90 C:19 11.85 -9.90 C:31 16.69 -7.12 C:42 11.85 -11.28 C:40 13.05 -9.22 C:17 15.48 -7.82 C:25 15.48 -11.99 O 17.90 -11.99 C:168 17.90 -13.39 C:147 19.00 -8.83 C:205 18.22 -10.30 C:46 17.90 -7.82 C:77 16.68 -11.28 C:75 17.90 -9.22 C:33 13.05 -11.99 C:55 15.48 -9.22 C:53 14.28 -11.28 C:40 14.28 -9.90 C:62 16.69 -9.90 25 1 -1 26 2 -1 3 19 2 4 18 1 24 5 -1 24 6 -2 27 7 -2 8 18 2 9 20 2 23 10 -1 11 13 1 11 14 1 12 15 1 12 21 1 13 24 1 14 27 1 15 25 1 16 22 1 16 26 1 17 18 1 22 17 -2 19 20 1 19 21 1 20 28 1 21 23 -2 22 28 1 28 23 -2 24 26 1 25 27 1 25 28 1 26 27 1', 'C22H32O4', 360.249, 'C', 'ph50_423_13', 3127, '', '', '1', 1, NULL, NULL),
(12139, '', 'ent-14β-hydroxykaur-16-en-15-one', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:5]23[CH2:6][CH2:7][C@:8]14[C:15](=O)[C:16](=[CH2:17])[C@@H:13]([CH2:12][CH2:11][C@@:9]1([H])[C@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]3([CH3:19])[CH3:18])[C@H:14]4O', '[H][C@]23CC[C@]14C(=O)C(=C)[C@@H](CC[C@@]1([H])[C@]2(C)CCC[C@]3(C)C)[C@H]4O', '[H][C@:55]23[CH2:25][CH2:18][C@:59]14[C:209](=O)[C:147](=[CH2:117])[C@@H:47]([CH2:32][CH2:18][C@@:55]1([H])[C@:40]2([CH3:18])[CH2:40][CH2:19][CH2:42][C@:33]3([CH3:22])[CH3:34])[C@H:74]4O', '24 27 H 14.28 -12.77 H 15.48 -10.68 C:17 20.36 -9.04 C:19 12.04 -13.43 C:18 14.00 -13.52 C:20 14.28 -9.04 O 18.75 -12.10 O 19.67 -10.40 C:2 11.85 -10.40 C:12 16.68 -7.62 C:3 11.85 -11.78 C:1 13.05 -9.72 C:11 15.48 -8.32 C:6 15.48 -12.49 C:7 16.68 -11.78 C:16 19.00 -9.33 C:15 18.22 -10.80 C:13 17.90 -8.32 C:14 17.90 -9.72 C:4 13.05 -12.49 C:5 14.28 -11.78 C:9 15.48 -9.72 C:10 14.28 -10.40 C:8 16.68 -10.40 21 1 -1 22 2 -1 3 16 2 20 4 -2 20 5 -1 23 6 -2 7 17 2 19 8 -1 9 11 1 9 12 1 10 13 1 10 18 1 11 20 1 12 23 1 13 22 1 14 15 1 14 21 1 15 24 1 16 17 1 16 18 1 17 24 1 18 19 -2 24 19 -2 20 21 1 21 23 1 22 23 1 22 24 1', '24 27 H 14.28 -12.77 H 15.48 -10.68 C 20.36 -9.04 C 12.04 -13.43 C 14.00 -13.52 C 14.28 -9.04 O 18.75 -12.10 O 19.67 -10.40 C 11.85 -10.40 C 16.68 -7.62 C 11.85 -11.78 C 13.05 -9.72 C 15.48 -8.32 C 15.48 -12.49 C 16.68 -11.78 C 19.00 -9.33 C 18.22 -10.80 C 17.90 -8.32 C 17.90 -9.72 C 13.05 -12.49 C 14.28 -11.78 C 15.48 -9.72 C 14.28 -10.40 C 16.68 -10.40 21 1 -1 22 2 -1 3 16 2 20 4 -2 20 5 -1 23 6 -2 7 17 2 19 8 -1 9 11 1 9 12 1 10 13 1 10 18 1 11 20 1 12 23 1 13 22 1 14 15 1 14 21 1 15 24 1 16 17 1 16 18 1 17 24 1 18 19 -2 24 19 -2 20 21 1 21 23 1 22 23 1 22 24 1', '24 27 H 14.28 -12.77 H 15.48 -10.68 C:117 20.36 -9.04 C:22 12.04 -13.43 C:34 14.00 -13.52 C:18 14.28 -9.04 O 18.75 -12.10 O 19.67 -10.40 C:19 11.85 -10.40 C:32 16.68 -7.62 C:42 11.85 -11.78 C:40 13.05 -9.72 C:18 15.48 -8.32 C:25 15.48 -12.49 C:18 16.68 -11.78 C:147 19.00 -9.33 C:209 18.22 -10.80 C:47 17.90 -8.32 C:74 17.90 -9.72 C:33 13.05 -12.49 C:55 14.28 -11.78 C:55 15.48 -9.72 C:40 14.28 -10.40 C:59 16.68 -10.40 21 1 -1 22 2 -1 3 16 2 20 4 -2 20 5 -1 23 6 -2 7 17 2 19 8 -1 9 11 1 9 12 1 10 13 1 10 18 1 11 20 1 12 23 1 13 22 1 14 15 1 14 21 1 15 24 1 16 17 1 16 18 1 17 24 1 18 19 -2 24 19 -2 20 21 1 21 23 1 22 23 1 22 24 1', 'C20H30O2', 302.229, 'C', 'ph50_423_16', 3127, '', '', '1', 1, NULL, NULL),
(12140, '', 'ent-8-9-seco-7α-hydroxykaur-17-thiophenylkaur-8(14)-en-9,15-dione', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:13]14[CH:14]=[C:8]([C:15](=O)[C@@H:16]1[CH2:17]S[c:101]2[cH:102][cH:103][cH:104][cH:105][cH:106]2)[C@H:7](O)[CH2:6][C@:5]3([H])[C@:4]([CH3:18])([CH3:19])[CH2:3][CH2:2][CH2:1][C@@:10]3([CH3:20])[C:9](=O)[CH2:11][CH2:12]4', '[H][C@]14C=C(C(=O)[C@@H]1CSc2ccccc2)[C@H](O)C[C@]3([H])[C@](C)(C)CCC[C@@]3(C)C(=O)CC4', '[H][C@:41]14[CH:163]=[C:145]([C:207](=O)[C@@H:49]1[CH2:32]S[c:135]2[cH:130][cH:129][cH:127][cH:129][cH:130]2)[C@H:64](O)[CH2:37][C@:43]3([H])[C@:35]([CH3:33])([CH3:22])[CH2:41][CH2:18][CH2:34][C@@:54]3([CH3:17])[C:214](=O)[CH2:30][CH2:21]4', '32 35 H 15.96 -7.06 H 12.07 -13.38 C:18 11.77 -14.15 C:19 9.75 -14.06 C:20 12.07 -9.51 O 13.99 -10.93 O 16.91 -11.35 O 15.77 -13.10 C:14 14.55 -9.30 C:104 22.74 -9.24 C:103 22.24 -10.54 C:105 21.85 -8.15 C:102 20.87 -10.77 C:106 20.48 -8.38 C:2 9.55 -10.93 C:11 13.11 -8.79 C:17 17.72 -8.79 C:3 9.55 -12.36 C:1 10.79 -10.21 C:12 14.08 -7.75 C:6 13.31 -13.10 S 18.60 -9.91 C:9 13.11 -10.21 C:15 15.88 -10.41 C:8 14.55 -10.93 C:101 19.99 -9.69 C:7 14.55 -12.36 C:16 16.31 -9.06 C:4 10.79 -13.10 C:13 15.50 -7.86 C:10 12.07 -10.93 C:5 12.07 -12.36 30 1 -1 32 2 -1 29 3 -1 29 4 -2 31 5 -2 6 23 2 7 24 2 27 8 -2 9 25 2 9 30 1 10 11 2 10 12 1 11 13 1 12 14 2 13 26 2 14 26 1 15 18 1 15 19 1 16 20 1 16 23 1 17 22 1 28 17 -1 18 29 1 19 31 1 20 30 1 21 27 1 21 32 1 22 26 1 23 31 1 24 25 1 24 28 1 25 27 1 28 30 1 29 32 1 31 32 1', '32 35 H 15.96 -7.06 H 12.07 -13.38 C 11.77 -14.15 C 9.75 -14.06 C 12.07 -9.51 O 13.99 -10.93 O 16.91 -11.35 O 15.77 -13.10 C 14.55 -9.30 C 22.74 -9.24 C 22.24 -10.54 C 21.85 -8.15 C 20.87 -10.77 C 20.48 -8.38 C 9.55 -10.93 C 13.11 -8.79 C 17.72 -8.79 C 9.55 -12.36 C 10.79 -10.21 C 14.08 -7.75 C 13.31 -13.10 S 18.60 -9.91 C 13.11 -10.21 C 15.88 -10.41 C 14.55 -10.93 C 19.99 -9.69 C 14.55 -12.36 C 16.31 -9.06 C 10.79 -13.10 C 15.50 -7.86 C 12.07 -10.93 C 12.07 -12.36 30 1 -1 32 2 -1 29 3 -1 29 4 -2 31 5 -2 6 23 2 7 24 2 27 8 -2 9 25 2 9 30 1 10 11 2 10 12 1 11 13 1 12 14 2 13 26 2 14 26 1 15 18 1 15 19 1 16 20 1 16 23 1 17 22 1 28 17 -1 18 29 1 19 31 1 20 30 1 21 27 1 21 32 1 22 26 1 23 31 1 24 25 1 24 28 1 25 27 1 28 30 1 29 32 1 31 32 1', '32 35 H 15.96 -7.06 H 12.07 -13.38 C:33 11.77 -14.15 C:22 9.75 -14.06 C:17 12.07 -9.51 O 13.99 -10.93 O 16.91 -11.35 O 15.77 -13.10 C:163 14.55 -9.30 C:127 22.74 -9.24 C:129 22.24 -10.54 C:129 21.85 -8.15 C:130 20.87 -10.77 C:130 20.48 -8.38 C:18 9.55 -10.93 C:30 13.11 -8.79 C:32 17.72 -8.79 C:41 9.55 -12.36 C:34 10.79 -10.21 C:21 14.08 -7.75 C:37 13.31 -13.10 S 18.60 -9.91 C:214 13.11 -10.21 C:207 15.88 -10.41 C:145 14.55 -10.93 C:135 19.99 -9.69 C:64 14.55 -12.36 C:49 16.31 -9.06 C:35 10.79 -13.10 C:41 15.50 -7.86 C:54 12.07 -10.93 C:43 12.07 -12.36 30 1 -1 32 2 -1 29 3 -1 29 4 -2 31 5 -2 6 23 2 7 24 2 27 8 -2 9 25 2 9 30 1 10 11 2 10 12 1 11 13 1 12 14 2 13 26 2 14 26 1 15 18 1 15 19 1 16 20 1 16 23 1 17 22 1 28 17 -1 18 29 1 19 31 1 20 30 1 21 27 1 21 32 1 22 26 1 23 31 1 24 25 1 24 28 1 25 27 1 28 30 1 29 32 1 31 32 1', 'C26H34O3S', 426.358, 'C', 'ph50_423_20', 3127, '', '', '1', 1, NULL, NULL),
(12141, '1,8-Dihidroxy-3,7-dimethyl-oct-2(E)-en-1-O-β-D-glucopyranoside', '', 'Terpenoids', 'Monoterpenoids', 'Dimethyloctanes', '[CH3:10][C:3](=[CH:2][CH2:1]O[C@H:101]1O[C@@H:105]([CH2:106]O)[C@H:104](O)[C@@H:103](O)[C@@H:102]1O)[CH2:4][CH2:5][CH2:6][CH:7]([CH3:9])[CH2:8]O', 'CC(=CCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CCCC(C)CO', '[CH3:16][C:142](=[CH:122][CH2:66]O[C@H:103]1O[C@@H:78]([CH2:63]O)[C@H:72](O)[C@@H:78](O)[C@@H:75]1O)[CH2:41][CH2:26][CH2:34][CH:37]([CH3:17])[CH2:68]O', '23 23 C:10 14.98 -10.82 C:9 10.11 -10.82 O 7.68 -12.23 O 22.24 -8.01 O 23.45 -12.92 O 23.45 -10.12 O 21.04 -14.32 C:2 16.19 -12.92 C:5 12.54 -12.23 C:8 8.89 -12.92 C:106 21.04 -8.71 C:1 17.39 -12.23 C:4 13.76 -12.92 C:6 11.32 -12.92 O 18.60 -12.92 O 19.82 -10.82 C:3 14.98 -12.23 C:7 10.11 -12.23 C:103 22.24 -12.23 C:104 22.24 -10.82 C:102 21.04 -12.92 C:105 21.04 -10.12 C:101 19.82 -12.23 1 17 1 2 18 1 3 10 1 4 11 1 19 5 -1 20 6 -2 21 7 -2 8 12 1 8 17 2 9 13 1 9 14 1 10 18 1 22 11 -1 12 15 1 13 17 1 14 18 1 23 15 -1 16 22 1 16 23 1 19 20 1 19 21 1 20 22 1 21 23 1', '23 23 C 14.98 -10.82 C 10.11 -10.82 O 7.68 -12.23 O 22.24 -8.01 O 23.45 -12.92 O 23.45 -10.12 O 21.04 -14.32 C 16.19 -12.92 C 12.54 -12.23 C 8.89 -12.92 C 21.04 -8.71 C 17.39 -12.23 C 13.76 -12.92 C 11.32 -12.92 O 18.60 -12.92 O 19.82 -10.82 C 14.98 -12.23 C 10.11 -12.23 C 22.24 -12.23 C 22.24 -10.82 C 21.04 -12.92 C 21.04 -10.12 C 19.82 -12.23 1 17 1 2 18 1 3 10 1 4 11 1 19 5 -1 20 6 -2 21 7 -2 8 12 1 8 17 2 9 13 1 9 14 1 10 18 1 22 11 -1 12 15 1 13 17 1 14 18 1 23 15 -1 16 22 1 16 23 1 19 20 1 19 21 1 20 22 1 21 23 1', '23 23 C:16 14.98 -10.82 C:17 10.11 -10.82 O 7.68 -12.23 O 22.24 -8.01 O 23.45 -12.92 O 23.45 -10.12 O 21.04 -14.32 C:122 16.19 -12.92 C:26 12.54 -12.23 C:68 8.89 -12.92 C:63 21.04 -8.71 C:66 17.39 -12.23 C:41 13.76 -12.92 C:34 11.32 -12.92 O 18.60 -12.92 O 19.82 -10.82 C:142 14.98 -12.23 C:37 10.11 -12.23 C:78 22.24 -12.23 C:72 22.24 -10.82 C:75 21.04 -12.92 C:78 21.04 -10.12 C:103 19.82 -12.23 1 17 1 2 18 1 3 10 1 4 11 1 19 5 -1 20 6 -2 21 7 -2 8 12 1 8 17 2 9 13 1 9 14 1 10 18 1 22 11 -1 12 15 1 13 17 1 14 18 1 23 15 -1 16 22 1 16 23 1 19 20 1 19 21 1 20 22 1 21 23 1', 'C16H30O7', 334.167, 'M', 'pm89_75_8', 3128, '', '', '2', 11, NULL, NULL),
(12142, 'Aplisiapyranoid A', '', 'Terpenoids', 'Monoterpenoids', 'Dimethyloctanes', '[CH3:9][C:7]1([CH3:8])O[C@:3]([CH3:10])([CH:2]=[CH:1]Cl)[C@@H:4](Br)[CH2:5][C@@H:6]1Br', 'CC1(C)O[C@](C)(C=CCl)[C@@H](Br)C[C@@H]1Br', '[CH3:29][C:76]1([CH3:29])O[C@:76]([CH3:27])([CH:139]=[CH:118]Cl)[C@@H:55](Br)[CH2:37][C@@H:55]1Br', '14 14 C:9 12.80 -10.73 C:8 13.50 -9.52 C:10 18.03 -10.73 Cl 19.43 -8.31 Br 12.99 -12.83 Br 17.84 -12.83 C:1 18.73 -9.52 C:2 17.33 -9.52 C:5 15.41 -12.83 O 15.41 -10.03 C:6 14.20 -12.13 C:4 16.63 -12.13 C:7 14.20 -10.73 C:3 16.63 -10.73 1 13 1 2 13 1 3 14 1 4 7 1 11 5 -2 12 6 -1 7 8 2 14 8 -2 9 11 1 9 12 1 10 13 1 10 14 1 11 13 1 12 14 1', '14 14 C 12.80 -10.73 C 13.50 -9.52 C 18.03 -10.73 Cl 19.43 -8.31 Br 12.99 -12.83 Br 17.84 -12.83 C 18.73 -9.52 C 17.33 -9.52 C 15.41 -12.83 O 15.41 -10.03 C 14.20 -12.13 C 16.63 -12.13 C 14.20 -10.73 C 16.63 -10.73 1 13 1 2 13 1 3 14 1 4 7 1 11 5 -2 12 6 -1 7 8 2 14 8 -2 9 11 1 9 12 1 10 13 1 10 14 1 11 13 1 12 14 1', '14 14 C:29 12.80 -10.73 C:29 13.50 -9.52 C:27 18.03 -10.73 Cl 19.43 -8.31 Br 12.99 -12.83 Br 17.84 -12.83 C:118 18.73 -9.52 C:139 17.33 -9.52 C:37 15.41 -12.83 O 15.41 -10.03 C:55 14.20 -12.13 C:55 16.63 -12.13 C:76 14.20 -10.73 C:76 16.63 -10.73 1 13 1 2 13 1 3 14 1 4 7 1 11 5 -2 12 6 -1 7 8 2 14 8 -2 9 11 1 9 12 1 10 13 1 10 14 1 11 13 1 12 14 1', 'C10H15Br2ClO', 346.367, 'C', 'joc87_4597_0', 3129, '', '', '2', 11, NULL, NULL),
(12143, 'Aplisiapyranoid B', '', 'Terpenoids', 'Monoterpenoids', 'Dimethyloctanes', '[CH3:9][C:7]1([CH3:8])O[C@@:3]([CH3:10])([CH:2]=[CH:1]Cl)[C@@H:4](Br)[CH2:5][C@@H:6]1Br', 'CC1(C)O[C@@](C)(C=CCl)[C@@H](Br)C[C@@H]1Br', '[CH3:29][C:76]1([CH3:30])O[C@@:76]([CH3:29])([CH:137]=[CH:121]Cl)[C@@H:54](Br)[CH2:37][C@@H:56]1Br', '14 14 C:9 12.24 -11.29 C:8 12.94 -10.08 C:10 17.47 -11.29 Cl 18.87 -8.87 Br 12.43 -13.39 Br 17.28 -13.39 C:1 18.17 -10.08 C:2 16.77 -10.08 C:5 14.85 -13.39 O 14.85 -10.59 C:6 13.64 -12.69 C:4 16.07 -12.69 C:7 13.64 -11.29 C:3 16.07 -11.29 1 13 1 2 13 1 14 3 -2 4 7 1 11 5 -2 12 6 -1 7 8 2 14 8 -1 9 11 1 9 12 1 10 13 1 10 14 1 11 13 1 12 14 1', '14 14 C 12.24 -11.29 C 12.94 -10.08 C 17.47 -11.29 Cl 18.87 -8.87 Br 12.43 -13.39 Br 17.28 -13.39 C 18.17 -10.08 C 16.77 -10.08 C 14.85 -13.39 O 14.85 -10.59 C 13.64 -12.69 C 16.07 -12.69 C 13.64 -11.29 C 16.07 -11.29 1 13 1 2 13 1 14 3 -2 4 7 1 11 5 -2 12 6 -1 7 8 2 14 8 -1 9 11 1 9 12 1 10 13 1 10 14 1 11 13 1 12 14 1', '14 14 C:29 12.24 -11.29 C:30 12.94 -10.08 C:29 17.47 -11.29 Cl 18.87 -8.87 Br 12.43 -13.39 Br 17.28 -13.39 C:121 18.17 -10.08 C:137 16.77 -10.08 C:37 14.85 -13.39 O 14.85 -10.59 C:56 13.64 -12.69 C:54 16.07 -12.69 C:76 13.64 -11.29 C:76 16.07 -11.29 1 13 1 2 13 1 14 3 -2 4 7 1 11 5 -2 12 6 -1 7 8 2 14 8 -1 9 11 1 9 12 1 10 13 1 10 14 1 11 13 1 12 14 1', 'C10H15Br2ClO', 346.367, 'C', 'joc87_4597_0', 3129, '', '', '2', 11, NULL, NULL),
(12144, '(β-D-Glucopyranosyl)-8-hydroxy-2,6-dimethyloct-2-enoate', '', 'Terpenoids', 'Monoterpenoids', 'Dimethyloctanes', '[CH3:9][C:7](=[CH:6][CH2:5][CH2:4][CH:3]([CH3:10])[CH2:2][CH2:1]O)[C:8](=O)O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O', 'CC(=CCCC(C)CCO)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O', '[CH3:13][C:128](=[CH:146][CH2:27][CH2:37][CH:31]([CH3:20])[CH2:41][CH2:61]O)[C:168](=O)O[C@@H:96]1O[C@H:79]([CH2:62]O)[C@@H:71](O)[C@H:78](O)[C@H:74]1O', '24 24 C:9 14.98 -8.36 C:10 19.83 -8.36 O 13.74 -11.86 O 23.47 -10.46 O 7.70 -8.36 O 10.14 -13.95 O 7.70 -12.55 O 12.56 -12.55 C:6 16.19 -10.46 C:1 22.25 -9.76 C:5 17.40 -9.76 C:106 7.70 -9.76 C:2 21.04 -10.46 C:4 18.61 -10.46 O 12.56 -9.76 O 10.14 -9.76 C:7 14.98 -9.76 C:8 13.74 -10.46 C:3 19.83 -9.76 C:103 10.14 -12.55 C:104 8.93 -11.86 C:102 11.35 -11.86 C:105 8.93 -10.46 C:101 11.35 -10.46 1 17 1 2 19 1 3 18 2 4 10 1 5 12 1 20 6 -1 21 7 -2 22 8 -2 9 11 1 9 17 2 10 13 1 11 14 1 23 12 -1 13 19 1 14 19 1 15 18 1 24 15 -1 16 23 1 16 24 1 17 18 1 20 21 1 20 22 1 21 23 1 22 24 1', '24 24 C 14.98 -8.36 C 19.83 -8.36 O 13.74 -11.86 O 23.47 -10.46 O 7.70 -8.36 O 10.14 -13.95 O 7.70 -12.55 O 12.56 -12.55 C 16.19 -10.46 C 22.25 -9.76 C 17.40 -9.76 C 7.70 -9.76 C 21.04 -10.46 C 18.61 -10.46 O 12.56 -9.76 O 10.14 -9.76 C 14.98 -9.76 C 13.74 -10.46 C 19.83 -9.76 C 10.14 -12.55 C 8.93 -11.86 C 11.35 -11.86 C 8.93 -10.46 C 11.35 -10.46 1 17 1 2 19 1 3 18 2 4 10 1 5 12 1 20 6 -1 21 7 -2 22 8 -2 9 11 1 9 17 2 10 13 1 11 14 1 23 12 -1 13 19 1 14 19 1 15 18 1 24 15 -1 16 23 1 16 24 1 17 18 1 20 21 1 20 22 1 21 23 1 22 24 1', '24 24 C:13 14.98 -8.36 C:20 19.83 -8.36 O 13.74 -11.86 O 23.47 -10.46 O 7.70 -8.36 O 10.14 -13.95 O 7.70 -12.55 O 12.56 -12.55 C:146 16.19 -10.46 C:61 22.25 -9.76 C:27 17.40 -9.76 C:62 7.70 -9.76 C:41 21.04 -10.46 C:37 18.61 -10.46 O 12.56 -9.76 O 10.14 -9.76 C:128 14.98 -9.76 C:168 13.74 -10.46 C:31 19.83 -9.76 C:78 10.14 -12.55 C:71 8.93 -11.86 C:74 11.35 -11.86 C:79 8.93 -10.46 C:96 11.35 -10.46 1 17 1 2 19 1 3 18 2 4 10 1 5 12 1 20 6 -1 21 7 -2 22 8 -2 9 11 1 9 17 2 10 13 1 11 14 1 23 12 -1 13 19 1 14 19 1 15 18 1 24 15 -1 16 23 1 16 24 1 17 18 1 20 21 1 20 22 1 21 23 1 22 24 1', 'C16H28O8', 348.166, 'M', 'hca87_91_0', 3130, '', '', '2', 11, NULL, NULL),
(12145, '1,8R-Dibromo-3,4-dichloro-3,7-dimethyl-1,5,7-octatriene', '', 'Terpenoids', 'Monoterpenoids', 'Dimethyloctanes', '[CH3:9][C:7](=[CH:8]Br)[CH:6]=[CH:5][C@@H:4](Cl)[C@:3]([CH3:10])(Cl)[CH:2]=[CH:1]Br', 'CC(=CBr)C=C[C@@H](Cl)[C@](C)(Cl)C=CBr', '[CH3:19][C:145](=[CH:108]Br)[CH:138]=[CH:133][C@@H:69](Cl)[C@:72]([CH3:28])(Cl)[CH:129]=[CH:111]Br', '14 13 C:9 11.96 -9.41 C:10 17.53 -9.61 Cl 15.58 -12.91 Cl 16.13 -9.60 Br 20.44 -11.51 Br 10.73 -12.91 C:1 19.23 -10.81 C:8 10.73 -11.51 C:6 13.17 -11.51 C:5 14.38 -10.81 C:2 18.02 -11.51 C:7 11.96 -10.81 C:4 15.58 -11.51 C:3 16.82 -10.81 1 12 1 14 2 -1 13 3 -2 14 4 -2 5 7 1 6 8 1 7 11 2 8 12 2 9 10 2 9 12 1 10 13 1 11 14 1 13 14 1', '14 13 C 11.96 -9.41 C 17.53 -9.61 Cl 15.58 -12.91 Cl 16.13 -9.60 Br 20.44 -11.51 Br 10.73 -12.91 C 19.23 -10.81 C 10.73 -11.51 C 13.17 -11.51 C 14.38 -10.81 C 18.02 -11.51 C 11.96 -10.81 C 15.58 -11.51 C 16.82 -10.81 1 12 1 14 2 -1 13 3 -2 14 4 -2 5 7 1 6 8 1 7 11 2 8 12 2 9 10 2 9 12 1 10 13 1 11 14 1 13 14 1', '14 13 C:19 11.96 -9.41 C:28 17.53 -9.61 Cl 15.58 -12.91 Cl 16.13 -9.60 Br 20.44 -11.51 Br 10.73 -12.91 C:111 19.23 -10.81 C:108 10.73 -11.51 C:138 13.17 -11.51 C:133 14.38 -10.81 C:129 18.02 -11.51 C:145 11.96 -10.81 C:69 15.58 -11.51 C:72 16.82 -10.81 1 12 1 14 2 -1 13 3 -2 14 4 -2 5 7 1 6 8 1 7 11 2 8 12 2 9 10 2 9 12 1 10 13 1 11 14 1 13 14 1', 'C10H12Br2Cl2', 362.82, 'C', 'joc77_2634_6', 3131, 'C-7 calculated', '', '2', 11, NULL, NULL),
(12146, '1,8S-Dibromo-3,4-dichloro-3,7-dimethyl-1,5,7-octatriene', '', 'Terpenoids', 'Monoterpenoids', 'Dimethyloctanes', '[CH3:9][C:7](=[CH:8]Br)[CH:6]=[CH:5][C@H:4](Cl)[C@:3]([CH3:10])(Cl)[CH:2]=[CH:1]Br', 'CC(=CBr)C=C[C@H](Cl)[C@](C)(Cl)C=CBr', '[CH3:20][C:135](=[CH:108]Br)[CH:139]=[CH:133][C@H:69](Cl)[C@:72]([CH3:25])(Cl)[CH:128]=[CH:110]Br', '14 13 C:9 11.96 -9.41 C:10 17.53 -9.61 Cl 15.58 -12.91 Cl 16.13 -9.60 Br 20.44 -11.51 Br 10.73 -12.91 C:1 19.23 -10.81 C:8 10.73 -11.51 C:6 13.17 -11.51 C:5 14.38 -10.81 C:2 18.02 -11.51 C:7 11.96 -10.81 C:4 15.58 -11.51 C:3 16.82 -10.81 1 12 1 14 2 -1 13 3 -1 14 4 -2 5 7 1 6 8 1 7 11 2 8 12 2 9 10 2 9 12 1 10 13 1 11 14 1 13 14 1', '14 13 C 11.96 -9.41 C 17.53 -9.61 Cl 15.58 -12.91 Cl 16.13 -9.60 Br 20.44 -11.51 Br 10.73 -12.91 C 19.23 -10.81 C 10.73 -11.51 C 13.17 -11.51 C 14.38 -10.81 C 18.02 -11.51 C 11.96 -10.81 C 15.58 -11.51 C 16.82 -10.81 1 12 1 14 2 -1 13 3 -1 14 4 -2 5 7 1 6 8 1 7 11 2 8 12 2 9 10 2 9 12 1 10 13 1 11 14 1 13 14 1', '14 13 C:20 11.96 -9.41 C:25 17.53 -9.61 Cl 15.58 -12.91 Cl 16.13 -9.60 Br 20.44 -11.51 Br 10.73 -12.91 C:110 19.23 -10.81 C:108 10.73 -11.51 C:139 13.17 -11.51 C:133 14.38 -10.81 C:128 18.02 -11.51 C:135 11.96 -10.81 C:69 15.58 -11.51 C:72 16.82 -10.81 1 12 1 14 2 -1 13 3 -1 14 4 -2 5 7 1 6 8 1 7 11 2 8 12 2 9 10 2 9 12 1 10 13 1 11 14 1 13 14 1', 'C10H12Br2Cl2', 362.82, 'C', 'joc77_2634_6', 3131, '', '', '2', 11, NULL, NULL),
(12147, '(1E,3Z)-1,6-Dibromo-2,7-dichloro-3,7-dimethylocta-1,3-diene', '', 'Terpenoids', 'Monoterpenoids', 'Dimethyloctanes', '[CH3:10][C:3](=[CH:4][CH2:5][CH:6](Br)[C:7]([CH3:8])([CH3:9])Cl)[C:2](Cl)=[CH:1]Br', 'CC(=CCC(Br)C(C)(C)Cl)C(Cl)=CBr', '[CH3:15][C:136](=[CH:132][CH2:33][CH:64](Br)[C:72]([CH3:33])([CH3:27])Cl)[C:136](Cl)=[CH:100]Br', '14 13 C:10 16.78 -8.33 C:8 13.13 -10.41 C:9 11.92 -12.50 Cl 17.99 -11.83 Cl 11.92 -11.10 Br 19.20 -8.33 Br 14.32 -13.92 C:1 19.20 -9.73 C:4 15.55 -10.43 C:5 15.55 -11.83 C:3 16.78 -9.73 C:2 17.99 -10.43 C:6 14.32 -12.52 C:7 13.13 -11.81 1 11 1 2 14 1 3 14 1 4 12 1 5 14 1 6 8 1 7 13 1 8 12 2 9 10 1 9 11 2 10 13 1 11 12 1 13 14 1', '14 13 C 16.78 -8.33 C 13.13 -10.41 C 11.92 -12.50 Cl 17.99 -11.83 Cl 11.92 -11.10 Br 19.20 -8.33 Br 14.32 -13.92 C 19.20 -9.73 C 15.55 -10.43 C 15.55 -11.83 C 16.78 -9.73 C 17.99 -10.43 C 14.32 -12.52 C 13.13 -11.81 1 11 1 2 14 1 3 14 1 4 12 1 5 14 1 6 8 1 7 13 1 8 12 2 9 10 1 9 11 2 10 13 1 11 12 1 13 14 1', '14 13 C:15 16.78 -8.33 C:33 13.13 -10.41 C:27 11.92 -12.50 Cl 17.99 -11.83 Cl 11.92 -11.10 Br 19.20 -8.33 Br 14.32 -13.92 C:100 19.20 -9.73 C:132 15.55 -10.43 C:33 15.55 -11.83 C:136 16.78 -9.73 C:136 17.99 -10.43 C:64 14.32 -12.52 C:72 13.13 -11.81 1 11 1 2 14 1 3 14 1 4 12 1 5 14 1 6 8 1 7 13 1 8 12 2 9 10 1 9 11 2 10 13 1 11 12 1 13 14 1', 'C10H14Br2Cl2', 364.82, 'C', 'ajc85_519_5', 3132, '', '', '2', 11, NULL, NULL),
(12148, '4,6-dibromo-3,7-dichloro-3,7-dimethyl-1,2-epoxyoctane', '', 'Terpenoids', 'Monoterpenoids', 'Dimethyloctanes', '[CH3:8][C:7]([CH3:9])(Cl)[CH:6](Br)[CH2:5][CH:4](Br)[C:3]([CH3:10])(Cl)[CH:2]1[CH2:1]O1', 'CC(C)(Cl)C(Br)CC(Br)C(C)(Cl)C1CO1', '[CH3:33][C:71]([CH3:28])(Cl)[CH:63](Br)[CH2:39][CH:59](Br)[C:72]([CH3:20])(Cl)[CH:58]1[CH2:47]O1', '15 15 C:8 11.32 -11.48 C:9 12.54 -9.38 C:10 18.09 -9.56 Cl 11.32 -10.08 Cl 16.69 -9.56 Br 13.75 -12.88 Br 16.15 -12.88 C:1 19.80 -10.78 C:5 14.96 -10.78 O 19.80 -12.18 C:6 13.75 -11.48 C:4 16.15 -11.48 C:2 18.59 -11.48 C:7 12.54 -10.78 C:3 17.38 -10.78 1 14 1 2 14 1 3 15 1 4 14 1 5 15 1 6 11 1 7 12 1 8 10 1 8 13 1 9 11 1 9 12 1 10 13 1 11 14 1 12 15 1 13 15 1', '15 15 C 11.32 -11.48 C 12.54 -9.38 C 18.09 -9.56 Cl 11.32 -10.08 Cl 16.69 -9.56 Br 13.75 -12.88 Br 16.15 -12.88 C 19.80 -10.78 C 14.96 -10.78 O 19.80 -12.18 C 13.75 -11.48 C 16.15 -11.48 C 18.59 -11.48 C 12.54 -10.78 C 17.38 -10.78 1 14 1 2 14 1 3 15 1 4 14 1 5 15 1 6 11 1 7 12 1 8 10 1 8 13 1 9 11 1 9 12 1 10 13 1 11 14 1 12 15 1 13 15 1', '15 15 C:33 11.32 -11.48 C:28 12.54 -9.38 C:20 18.09 -9.56 Cl 11.32 -10.08 Cl 16.69 -9.56 Br 13.75 -12.88 Br 16.15 -12.88 C:47 19.80 -10.78 C:39 14.96 -10.78 O 19.80 -12.18 C:63 13.75 -11.48 C:59 16.15 -11.48 C:58 18.59 -11.48 C:71 12.54 -10.78 C:72 17.38 -10.78 1 14 1 2 14 1 3 15 1 4 14 1 5 15 1 6 11 1 7 12 1 8 10 1 8 13 1 9 11 1 9 12 1 10 13 1 11 14 1 12 15 1 13 15 1', 'C10H16Br2Cl2O', 382.82, 'C', 'ajc85_519_5', 3132, '', '', '2', 11, NULL, NULL),
(12149, '4,7-dibromo-3,6-dichloro-3,7-dimethyl-1,2-epoxyoctane', '', 'Terpenoids', 'Monoterpenoids', 'Dimethyloctanes', '[CH3:9][C:7]([CH3:8])(Cl)[CH:6](Cl)[CH2:5][CH:4](Br)[C:3]([CH3:10])(Cl)[CH:2]1[CH2:1]O1', 'CC(C)(Cl)C(Cl)CC(Br)C(C)(Cl)C1CO1', '[CH3:28][C:67]([CH3:34])(Cl)[CH:69](Cl)[CH2:42][CH:57](Br)[C:73]([CH3:19])(Cl)[CH:58]1[CH2:48]O1', '15 15 C:9 13.12 -8.84 C:8 11.90 -10.94 C:10 18.68 -9.02 Cl 14.33 -12.34 Cl 11.90 -9.54 Cl 17.28 -9.02 Br 16.73 -12.34 C:1 20.38 -10.24 C:5 15.53 -10.24 O 20.38 -11.64 C:6 14.33 -10.94 C:4 16.73 -10.94 C:2 19.17 -10.94 C:7 13.12 -10.24 C:3 17.96 -10.24 1 14 1 2 14 1 3 15 1 4 11 1 5 14 1 6 15 1 7 12 1 8 10 1 8 13 1 9 11 1 9 12 1 10 13 1 11 14 1 12 15 1 13 15 1', '15 15 C 13.12 -8.84 C 11.90 -10.94 C 18.68 -9.02 Cl 14.33 -12.34 Cl 11.90 -9.54 Cl 17.28 -9.02 Br 16.73 -12.34 C 20.38 -10.24 C 15.53 -10.24 O 20.38 -11.64 C 14.33 -10.94 C 16.73 -10.94 C 19.17 -10.94 C 13.12 -10.24 C 17.96 -10.24 1 14 1 2 14 1 3 15 1 4 11 1 5 14 1 6 15 1 7 12 1 8 10 1 8 13 1 9 11 1 9 12 1 10 13 1 11 14 1 12 15 1 13 15 1', '15 15 C:28 13.12 -8.84 C:34 11.90 -10.94 C:19 18.68 -9.02 Cl 14.33 -12.34 Cl 11.90 -9.54 Cl 17.28 -9.02 Br 16.73 -12.34 C:48 20.38 -10.24 C:42 15.53 -10.24 O 20.38 -11.64 C:69 14.33 -10.94 C:57 16.73 -10.94 C:58 19.17 -10.94 C:67 13.12 -10.24 C:73 17.96 -10.24 1 14 1 2 14 1 3 15 1 4 11 1 5 14 1 6 15 1 7 12 1 8 10 1 8 13 1 9 11 1 9 12 1 10 13 1 11 14 1 12 15 1 13 15 1', 'C10H16BrCl3O', 338.368, 'C', 'ajc85_519_5', 3132, '', '', '2', 11, NULL, NULL),
(12150, '1,8-dibromo-3,4,7-trichloro-3,7-dimethyl-1,5-octadiene', '', 'Terpenoids', 'Monoterpenoids', 'Dimethyloctanes', '[CH3:9][C:7](Cl)([CH:6]=[CH:5][C@@H:4](Cl)[C@:3]([CH3:10])(Cl)[CH:2]=[CH:1]Br)[CH2:8]Br', 'CC(Cl)(C=C[C@@H](Cl)[C@](C)(Cl)C=CBr)CBr', '[CH3:28][C:67](Cl)([CH:137]=[CH:128][C@@H:68](Cl)[C@:71]([CH3:28])(Cl)[CH:138]=[CH:111]Br)[CH2:42]Br', '15 14 C:9 11.94 -9.39 C:10 17.49 -9.59 Cl 15.55 -12.88 Cl 10.69 -10.09 Cl 16.10 -9.58 Br 20.40 -11.48 Br 10.69 -12.88 C:1 19.19 -10.78 C:5 14.35 -10.78 C:2 17.98 -11.48 C:6 13.14 -11.48 C:8 10.69 -11.48 C:4 15.55 -11.48 C:7 11.94 -10.78 C:3 16.79 -10.78 1 14 1 15 2 -1 13 3 -2 4 14 1 15 5 -2 6 8 1 7 12 1 8 10 2 9 11 2 9 13 1 10 15 1 11 14 1 12 14 1 13 15 1', '15 14 C 11.94 -9.39 C 17.49 -9.59 Cl 15.55 -12.88 Cl 10.69 -10.09 Cl 16.10 -9.58 Br 20.40 -11.48 Br 10.69 -12.88 C 19.19 -10.78 C 14.35 -10.78 C 17.98 -11.48 C 13.14 -11.48 C 10.69 -11.48 C 15.55 -11.48 C 11.94 -10.78 C 16.79 -10.78 1 14 1 15 2 -1 13 3 -2 4 14 1 15 5 -2 6 8 1 7 12 1 8 10 2 9 11 2 9 13 1 10 15 1 11 14 1 12 14 1 13 15 1', '15 14 C:28 11.94 -9.39 C:28 17.49 -9.59 Cl 15.55 -12.88 Cl 10.69 -10.09 Cl 16.10 -9.58 Br 20.40 -11.48 Br 10.69 -12.88 C:111 19.19 -10.78 C:128 14.35 -10.78 C:138 17.98 -11.48 C:137 13.14 -11.48 C:42 10.69 -11.48 C:68 15.55 -11.48 C:67 11.94 -10.78 C:71 16.79 -10.78 1 14 1 15 2 -1 13 3 -2 4 14 1 15 5 -2 6 8 1 7 12 1 8 10 2 9 11 2 9 13 1 10 15 1 11 14 1 12 14 1 13 15 1', 'C10H13Br2Cl3', 399.273, 'C', 'joc77_2634_6', 3131, 'C-3,5 and 7 calculated', '', '2', 11, NULL, NULL),
(12151, '(3E,2R,6R,7S)-1,7-dibromo-2,6,8-trichloro-3,7-dimethyloct-3-ene', '', 'Terpenoids', 'Monoterpenoids', 'Dimethyloctanes', '[CH3:10][C:3](=[CH:4][CH2:5][C@@H:6](Cl)[C@@:7]([CH3:9])(Br)[CH2:8]Cl)[C@@H:2](Cl)[CH2:1]Br', 'CC(=CC[C@@H](Cl)[C@@](C)(Br)CCl)[C@@H](Cl)CBr', '[CH3:11][C:135](=[CH:128][CH2:33][C@@H:65](Cl)[C@@:69]([CH3:25])(Br)[CH2:53]Cl)[C@@H:66](Cl)[CH2:33]Br', '15 14 C:10 17.39 -9.39 C:9 13.26 -9.56 Cl 10.11 -10.79 Cl 18.59 -12.89 Cl 13.75 -12.89 Br 21.01 -11.49 Br 11.87 -9.56 C:4 16.17 -11.49 C:8 11.32 -11.49 C:1 19.80 -10.79 C:5 14.96 -10.79 C:3 17.39 -10.79 C:2 18.59 -11.49 C:6 13.75 -11.49 C:7 12.55 -10.79 1 12 1 15 2 -1 3 9 1 13 4 -2 14 5 -1 6 10 1 15 7 -2 8 11 1 8 12 2 9 15 1 10 13 1 11 14 1 12 13 1 14 15 1', '15 14 C 17.39 -9.39 C 13.26 -9.56 Cl 10.11 -10.79 Cl 18.59 -12.89 Cl 13.75 -12.89 Br 21.01 -11.49 Br 11.87 -9.56 C 16.17 -11.49 C 11.32 -11.49 C 19.80 -10.79 C 14.96 -10.79 C 17.39 -10.79 C 18.59 -11.49 C 13.75 -11.49 C 12.55 -10.79 1 12 1 15 2 -1 3 9 1 13 4 -2 14 5 -1 6 10 1 15 7 -2 8 11 1 8 12 2 9 15 1 10 13 1 11 14 1 12 13 1 14 15 1', '15 14 C:11 17.39 -9.39 C:25 13.26 -9.56 Cl 10.11 -10.79 Cl 18.59 -12.89 Cl 13.75 -12.89 Br 21.01 -11.49 Br 11.87 -9.56 C:128 16.17 -11.49 C:53 11.32 -11.49 C:33 19.80 -10.79 C:33 14.96 -10.79 C:135 17.39 -10.79 C:66 18.59 -11.49 C:65 13.75 -11.49 C:69 12.55 -10.79 1 12 1 15 2 -1 3 9 1 13 4 -2 14 5 -1 6 10 1 15 7 -2 8 11 1 8 12 2 9 15 1 10 13 1 11 14 1 12 13 1 14 15 1', 'C10H15Br2Cl3', 401.273, 'C', 'ajc85_519_5', 3132, '', '', '2', 11, NULL, NULL),
(12152, '4,7-dibromo-3,6,8-trichloro-3,7-dimethyl-1,2-epoxyoctane', '', 'Terpenoids', 'Monoterpenoids', 'Dimethyloctanes', '[CH3:9][C@:7](Br)([CH2:8]Cl)[C@H:6](Cl)[CH2:5][CH:4](Br)[C:3]([CH3:10])(Cl)[CH:2]1[CH2:1]O1', 'C[C@](Br)(CCl)[C@H](Cl)CC(Br)C(C)(Cl)C1CO1', '[CH3:25][C@:69](Br)([CH2:53]Cl)[C@H:64](Cl)[CH2:41][CH:57](Br)[C:73]([CH3:19])(Cl)[CH:58]1[CH2:48]O1', '16 16 C:9 13.88 -9.47 C:10 18.74 -9.47 Cl 10.74 -10.69 Cl 14.38 -12.78 Cl 17.34 -9.47 Br 16.79 -12.78 Br 12.48 -9.47 C:8 11.95 -11.39 C:1 20.43 -10.69 C:5 15.59 -10.69 O 20.43 -12.08 C:6 14.38 -11.39 C:4 16.79 -11.39 C:2 19.22 -11.39 C:7 13.17 -10.69 C:3 18.02 -10.69 15 1 -1 2 16 1 3 8 1 12 4 -1 5 16 1 6 13 1 15 7 -2 8 15 1 9 11 1 9 14 1 10 12 1 10 13 1 11 14 1 12 15 1 13 16 1 14 16 1', '16 16 C 13.88 -9.47 C 18.74 -9.47 Cl 10.74 -10.69 Cl 14.38 -12.78 Cl 17.34 -9.47 Br 16.79 -12.78 Br 12.48 -9.47 C 11.95 -11.39 C 20.43 -10.69 C 15.59 -10.69 O 20.43 -12.08 C 14.38 -11.39 C 16.79 -11.39 C 19.22 -11.39 C 13.17 -10.69 C 18.02 -10.69 15 1 -1 2 16 1 3 8 1 12 4 -1 5 16 1 6 13 1 15 7 -2 8 15 1 9 11 1 9 14 1 10 12 1 10 13 1 11 14 1 12 15 1 13 16 1 14 16 1', '16 16 C:25 13.88 -9.47 C:19 18.74 -9.47 Cl 10.74 -10.69 Cl 14.38 -12.78 Cl 17.34 -9.47 Br 16.79 -12.78 Br 12.48 -9.47 C:53 11.95 -11.39 C:48 20.43 -10.69 C:41 15.59 -10.69 O 20.43 -12.08 C:64 14.38 -11.39 C:57 16.79 -11.39 C:58 19.22 -11.39 C:69 13.17 -10.69 C:73 18.02 -10.69 15 1 -1 2 16 1 3 8 1 12 4 -1 5 16 1 6 13 1 15 7 -2 8 15 1 9 11 1 9 14 1 10 12 1 10 13 1 11 14 1 12 15 1 13 16 1 14 16 1', 'C10H15Br2Cl3O', 417.272, 'C', 'ajc85_519_5', 3132, '', '', '2', 11, NULL, NULL),
(12153, 'Oregonene A', '', 'Terpenoids', 'Monoterpenoids', 'Dimethyloctanes', '[CH3:10][C@@:3](Cl)([CH:2]=[CH:1]Br)[C@@H:4](Cl)[CH:5]=[CH:6][C:7](Cl)([CH2:9]Cl)[CH2:8]Br', 'C[C@@](Cl)(C=CBr)[C@@H](Cl)C=CC(Cl)(CCl)CBr', '[CH3:25][C@@:71](Cl)([CH:131]=[CH:111]Br)[C@@H:67](Cl)[CH:134]=[CH:139][C:69](Cl)([CH2:50]Cl)[CH2:37]Br', '16 15 C:10 18.14 -9.95 Cl 13.78 -9.05 Cl 16.19 -13.24 Cl 16.73 -9.94 Cl 11.34 -10.45 Br 21.05 -11.84 Br 11.34 -13.24 C:1 19.84 -11.15 C:5 14.99 -11.15 C:2 18.64 -11.85 C:6 13.78 -11.85 C:9 12.57 -9.75 C:8 11.34 -11.85 C:4 16.19 -11.85 C:3 17.43 -11.15 C:7 12.57 -11.15 15 1 -1 2 12 1 14 3 -1 15 4 -2 5 16 1 6 8 1 7 13 1 8 10 2 9 11 2 9 14 1 10 15 1 11 16 1 12 16 1 13 16 1 14 15 1', '16 15 C 18.14 -9.95 Cl 13.78 -9.05 Cl 16.19 -13.24 Cl 16.73 -9.94 Cl 11.34 -10.45 Br 21.05 -11.84 Br 11.34 -13.24 C 19.84 -11.15 C 14.99 -11.15 C 18.64 -11.85 C 13.78 -11.85 C 12.57 -9.75 C 11.34 -11.85 C 16.19 -11.85 C 17.43 -11.15 C 12.57 -11.15 15 1 -1 2 12 1 14 3 -1 15 4 -2 5 16 1 6 8 1 7 13 1 8 10 2 9 11 2 9 14 1 10 15 1 11 16 1 12 16 1 13 16 1 14 15 1', '16 15 C:25 18.14 -9.95 Cl 13.78 -9.05 Cl 16.19 -13.24 Cl 16.73 -9.94 Cl 11.34 -10.45 Br 21.05 -11.84 Br 11.34 -13.24 C:111 19.84 -11.15 C:134 14.99 -11.15 C:131 18.64 -11.85 C:139 13.78 -11.85 C:50 12.57 -9.75 C:37 11.34 -11.85 C:67 16.19 -11.85 C:71 17.43 -11.15 C:69 12.57 -11.15 15 1 -1 2 12 1 14 3 -1 15 4 -2 5 16 1 6 8 1 7 13 1 8 10 2 9 11 2 9 14 1 10 15 1 11 16 1 12 16 1 13 16 1 14 15 1', 'C10H12Br2Cl4', 433.726, 'C', 'joc77_2634_6', 3131, '', '', '2', 11, NULL, NULL),
(12154, 'Oregonene B', '', 'Terpenoids', 'Monoterpenoids', 'Dimethyloctanes', '[CH3:9][C:7]([CH3:8])=[CH:6][CH2:5][CH2:4][C:3]([CH3:10])=[CH:2][CH2:1]O[C@@H:101]2O[C@H:105]([CH2:106]O[CH:201]1O[CH2:204][C:203](O)([CH2:205]O)[CH:202]1O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O', 'CC(C)=CCCC(C)=CCO[C@@H]2O[C@H](COC1OCC(O)(CO)C1O)[C@@H](O)[C@H](O)[C@H]2O', '[CH3:18][C:132]([CH3:26])=[CH:125][CH2:27][CH2:40][C:143]([CH3:16])=[CH:120][CH2:65]O[C@@H:101]2O[C@H:77]([CH2:68]O[CH:110]1O[CH2:74][C:80](O)([CH2:66]O)[CH:75]1O)[C@@H:70](O)[C@H:77](O)[C@H:74]2O', '31 32 C:9 8.87 -13.77 C:8 7.65 -15.87 C:10 13.72 -13.77 O 21.95 -5.01 O 22.20 -15.87 O 22.20 -13.07 O 19.78 -17.28 O 23.46 -9.20 O 23.10 -7.42 C:6 10.08 -15.87 C:2 14.94 -15.87 C:5 11.30 -15.18 C:1 16.14 -15.18 C:205 22.52 -6.28 C:4 12.50 -15.87 C:106 19.78 -11.68 C:204 20.30 -7.42 O 17.35 -15.87 O 20.99 -10.98 O 19.86 -8.76 O 18.56 -13.77 C:7 8.87 -15.18 C:3 13.72 -15.18 C:103 20.99 -15.18 C:104 20.99 -13.77 C:102 19.78 -15.87 C:202 22.13 -8.76 C:105 19.78 -13.07 C:101 18.56 -15.18 C:201 20.99 -9.58 C:203 21.70 -7.42 1 22 1 2 22 1 3 23 1 4 14 1 24 5 -2 25 6 -1 26 7 -1 8 27 1 9 31 1 10 12 1 10 22 2 11 13 1 11 23 2 12 15 1 13 18 1 14 31 1 15 23 1 16 19 1 28 16 -2 17 20 1 17 31 1 29 18 -2 19 30 1 20 30 1 21 28 1 21 29 1 24 25 1 24 26 1 25 28 1 26 29 1 27 30 1 27 31 1', '31 32 C 8.87 -13.77 C 7.65 -15.87 C 13.72 -13.77 O 21.95 -5.01 O 22.20 -15.87 O 22.20 -13.07 O 19.78 -17.28 O 23.46 -9.20 O 23.10 -7.42 C 10.08 -15.87 C 14.94 -15.87 C 11.30 -15.18 C 16.14 -15.18 C 22.52 -6.28 C 12.50 -15.87 C 19.78 -11.68 C 20.30 -7.42 O 17.35 -15.87 O 20.99 -10.98 O 19.86 -8.76 O 18.56 -13.77 C 8.87 -15.18 C 13.72 -15.18 C 20.99 -15.18 C 20.99 -13.77 C 19.78 -15.87 C 22.13 -8.76 C 19.78 -13.07 C 18.56 -15.18 C 20.99 -9.58 C 21.70 -7.42 1 22 1 2 22 1 3 23 1 4 14 1 24 5 -2 25 6 -1 26 7 -1 8 27 1 9 31 1 10 12 1 10 22 2 11 13 1 11 23 2 12 15 1 13 18 1 14 31 1 15 23 1 16 19 1 28 16 -2 17 20 1 17 31 1 29 18 -2 19 30 1 20 30 1 21 28 1 21 29 1 24 25 1 24 26 1 25 28 1 26 29 1 27 30 1 27 31 1', '31 32 C:18 8.87 -13.77 C:26 7.65 -15.87 C:16 13.72 -13.77 O 21.95 -5.01 O 22.20 -15.87 O 22.20 -13.07 O 19.78 -17.28 O 23.46 -9.20 O 23.10 -7.42 C:125 10.08 -15.87 C:120 14.94 -15.87 C:27 11.30 -15.18 C:65 16.14 -15.18 C:66 22.52 -6.28 C:40 12.50 -15.87 C:68 19.78 -11.68 C:74 20.30 -7.42 O 17.35 -15.87 O 20.99 -10.98 O 19.86 -8.76 O 18.56 -13.77 C:132 8.87 -15.18 C:143 13.72 -15.18 C:77 20.99 -15.18 C:70 20.99 -13.77 C:74 19.78 -15.87 C:75 22.13 -8.76 C:77 19.78 -13.07 C:101 18.56 -15.18 C:110 20.99 -9.58 C:80 21.70 -7.42 1 22 1 2 22 1 3 23 1 4 14 1 24 5 -2 25 6 -1 26 7 -1 8 27 1 9 31 1 10 12 1 10 22 2 11 13 1 11 23 2 12 15 1 13 18 1 14 31 1 15 23 1 16 19 1 28 16 -2 17 20 1 17 31 1 29 18 -2 19 30 1 20 30 1 21 28 1 21 29 1 24 25 1 24 26 1 25 28 1 26 29 1 27 30 1 27 31 1', 'C21H36O10', 448.219, 'W', 'ph89_263_5', 3133, '', '', '2', 11, NULL, NULL),
(12155, '3S-linalool-O-β-D-(6''-O-β-L-fucopyranosyl)-glucopyranoside', '', 'Terpenoids', 'Monoterpenoids', 'Dimethyloctanes', '[CH2:1]=[CH:2][C:3]([CH3:10])([CH2:4][CH2:5][CH:6]=[C:7]([CH3:8])[CH3:9])O[C@@H:101]2O[C@H:105]([CH2:106]O[C@@H:201]1O[C@@H:205]([CH3:206])[C@@H:204](O)[C@@H:203](O)[C@@H:202]1O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O', 'C=CC(C)(CCC=C(C)C)O[C@@H]2O[C@H](CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)[C@H](O)[C@H]2O', '[CH2:114]=[CH:144][C:80]([CH3:24])([CH2:41][CH2:23][CH:126]=[C:131]([CH3:26])[CH3:18])O[C@@H:99]2O[C@H:77]([CH2:70]O[C@@H:105]1O[C@@H:71]([CH3:17])[C@@H:73](O)[C@@H:75](O)[C@@H:72]1O)[C@@H:71](O)[C@H:79](O)[C@H:75]2O', '32 33 C:1 15.57 -12.88 C:8 7.09 -13.58 C:9 8.31 -11.48 C:206 21.63 -14.98 C:10 11.94 -12.18 O 24.06 -13.58 O 24.06 -10.77 O 15.57 -7.28 O 18.00 -8.68 O 21.63 -9.38 O 13.16 -8.68 C:2 14.37 -13.58 C:6 9.52 -13.58 C:5 10.73 -12.88 C:106 18.00 -11.48 C:4 11.94 -13.58 O 19.21 -10.78 O 20.42 -12.88 O 15.57 -11.48 O 13.16 -11.48 C:7 8.31 -12.88 C:205 21.63 -13.58 C:204 22.85 -12.88 C:203 22.85 -11.48 C:103 15.57 -8.68 C:104 16.78 -9.38 C:202 21.63 -10.78 C:102 14.37 -9.38 C:105 16.78 -10.78 C:201 20.42 -11.48 C:101 14.37 -10.78 C:3 13.16 -12.88 1 12 2 2 21 1 3 21 1 22 4 -2 5 32 1 23 6 -2 24 7 -2 25 8 -1 26 9 -2 27 10 -1 28 11 -2 12 32 1 13 14 1 13 21 2 14 16 1 15 17 1 29 15 -1 16 32 1 30 17 -1 18 22 1 18 30 1 19 29 1 19 31 1 31 20 -1 20 32 1 22 23 1 23 24 1 24 27 1 25 26 1 25 28 1 26 29 1 27 30 1 28 31 1', '32 33 C 15.57 -12.88 C 7.09 -13.58 C 8.31 -11.48 C 21.63 -14.98 C 11.94 -12.18 O 24.06 -13.58 O 24.06 -10.77 O 15.57 -7.28 O 18.00 -8.68 O 21.63 -9.38 O 13.16 -8.68 C 14.37 -13.58 C 9.52 -13.58 C 10.73 -12.88 C 18.00 -11.48 C 11.94 -13.58 O 19.21 -10.78 O 20.42 -12.88 O 15.57 -11.48 O 13.16 -11.48 C 8.31 -12.88 C 21.63 -13.58 C 22.85 -12.88 C 22.85 -11.48 C 15.57 -8.68 C 16.78 -9.38 C 21.63 -10.78 C 14.37 -9.38 C 16.78 -10.78 C 20.42 -11.48 C 14.37 -10.78 C 13.16 -12.88 1 12 2 2 21 1 3 21 1 22 4 -2 5 32 1 23 6 -2 24 7 -2 25 8 -1 26 9 -2 27 10 -1 28 11 -2 12 32 1 13 14 1 13 21 2 14 16 1 15 17 1 29 15 -1 16 32 1 30 17 -1 18 22 1 18 30 1 19 29 1 19 31 1 31 20 -1 20 32 1 22 23 1 23 24 1 24 27 1 25 26 1 25 28 1 26 29 1 27 30 1 28 31 1', '32 33 C:114 15.57 -12.88 C:26 7.09 -13.58 C:18 8.31 -11.48 C:17 21.63 -14.98 C:24 11.94 -12.18 O 24.06 -13.58 O 24.06 -10.77 O 15.57 -7.28 O 18.00 -8.68 O 21.63 -9.38 O 13.16 -8.68 C:144 14.37 -13.58 C:126 9.52 -13.58 C:23 10.73 -12.88 C:70 18.00 -11.48 C:41 11.94 -13.58 O 19.21 -10.78 O 20.42 -12.88 O 15.57 -11.48 O 13.16 -11.48 C:131 8.31 -12.88 C:71 21.63 -13.58 C:73 22.85 -12.88 C:75 22.85 -11.48 C:79 15.57 -8.68 C:71 16.78 -9.38 C:72 21.63 -10.78 C:75 14.37 -9.38 C:77 16.78 -10.78 C:105 20.42 -11.48 C:99 14.37 -10.78 C:80 13.16 -12.88 1 12 2 2 21 1 3 21 1 22 4 -2 5 32 1 23 6 -2 24 7 -2 25 8 -1 26 9 -2 27 10 -1 28 11 -2 12 32 1 13 14 1 13 21 2 14 16 1 15 17 1 29 15 -1 16 32 1 30 17 -1 18 22 1 18 30 1 19 29 1 19 31 1 31 20 -1 20 32 1 22 23 1 23 24 1 24 27 1 25 26 1 25 28 1 26 29 1 27 30 1 28 31 1', 'C22H38O10', 462.229, 'P', 'cpb86_1015_22', 3134, '', '', '2', 11, NULL, NULL),
(12156, '1,4,6-tribromo-3,7-dichloro-3,7-dimethyloctan-2-ol', '', 'Terpenoids', 'Monoterpenoids', 'Dimethyloctanes', '[CH3:9][C:7]([CH3:8])(Cl)[CH:6](Br)[CH2:5][CH:4](Br)[C:3]([CH3:10])(Cl)[CH:2](O)[CH2:1]Br', 'CC(C)(Cl)C(Br)CC(Br)C(C)(Cl)C(O)CBr', '[CH3:28][C:71]([CH3:33])(Cl)[CH:62](Br)[CH2:38][CH:58](Br)[C:76]([CH3:22])(Cl)[CH:76](O)[CH2:35]Br', '16 15 C:9 13.26 -9.58 C:8 11.33 -11.49 C:10 18.11 -9.58 O 18.60 -12.89 Cl 11.86 -9.58 Cl 16.72 -9.58 Br 19.81 -9.40 Br 13.76 -12.89 Br 16.17 -12.89 C:1 19.81 -10.80 C:5 14.97 -10.80 C:2 18.60 -11.49 C:6 13.76 -11.49 C:4 16.17 -11.49 C:7 12.55 -10.80 C:3 17.40 -10.80 1 15 1 2 15 1 3 16 1 4 12 1 5 15 1 6 16 1 7 10 1 8 13 1 9 14 1 10 12 1 11 13 1 11 14 1 12 16 1 13 15 1 14 16 1', '16 15 C 13.26 -9.58 C 11.33 -11.49 C 18.11 -9.58 O 18.60 -12.89 Cl 11.86 -9.58 Cl 16.72 -9.58 Br 19.81 -9.40 Br 13.76 -12.89 Br 16.17 -12.89 C 19.81 -10.80 C 14.97 -10.80 C 18.60 -11.49 C 13.76 -11.49 C 16.17 -11.49 C 12.55 -10.80 C 17.40 -10.80 1 15 1 2 15 1 3 16 1 4 12 1 5 15 1 6 16 1 7 10 1 8 13 1 9 14 1 10 12 1 11 13 1 11 14 1 12 16 1 13 15 1 14 16 1', '16 15 C:28 13.26 -9.58 C:33 11.33 -11.49 C:22 18.11 -9.58 O 18.60 -12.89 Cl 11.86 -9.58 Cl 16.72 -9.58 Br 19.81 -9.40 Br 13.76 -12.89 Br 16.17 -12.89 C:35 19.81 -10.80 C:38 14.97 -10.80 C:76 18.60 -11.49 C:62 13.76 -11.49 C:58 16.17 -11.49 C:71 12.55 -10.80 C:76 17.40 -10.80 1 15 1 2 15 1 3 16 1 4 12 1 5 15 1 6 16 1 7 10 1 8 13 1 9 14 1 10 12 1 11 13 1 11 14 1 12 16 1 13 15 1 14 16 1', 'C10H17Br3Cl2O', 463.724, 'C', 'ajc85_519_5', 3132, '', '', '2', 11, NULL, NULL),
(12157, '1,4,7-tribromo-3,6-dichloro-3,7-dimethyloctan-2-ol', '', 'Terpenoids', 'Monoterpenoids', 'Dimethyloctanes', '[CH3:8][C:7]([CH3:9])(Br)[CH:6](Cl)[CH2:5][CH:4](Br)[C:3]([CH3:10])(Cl)[CH:2](O)[CH2:1]Br', 'CC(C)(Br)C(Cl)CC(Br)C(C)(Cl)C(O)CBr', '[CH3:33][C:67]([CH3:28])(Br)[CH:70](Cl)[CH2:41][CH:56](Br)[C:77]([CH3:22])(Cl)[CH:76](O)[CH2:35]Br', '16 15 C:8 11.34 -11.50 C:9 13.27 -9.59 C:10 18.13 -9.59 O 18.62 -12.90 Cl 13.77 -12.90 Cl 16.74 -9.59 Br 19.83 -9.41 Br 16.18 -12.90 Br 11.87 -9.59 C:1 19.83 -10.81 C:5 14.98 -10.81 C:2 18.62 -11.50 C:6 13.77 -11.50 C:4 16.18 -11.50 C:7 12.56 -10.81 C:3 17.42 -10.81 1 15 1 2 15 1 3 16 1 4 12 1 5 13 1 6 16 1 7 10 1 8 14 1 9 15 1 10 12 1 11 13 1 11 14 1 12 16 1 13 15 1 14 16 1', '16 15 C 11.34 -11.50 C 13.27 -9.59 C 18.13 -9.59 O 18.62 -12.90 Cl 13.77 -12.90 Cl 16.74 -9.59 Br 19.83 -9.41 Br 16.18 -12.90 Br 11.87 -9.59 C 19.83 -10.81 C 14.98 -10.81 C 18.62 -11.50 C 13.77 -11.50 C 16.18 -11.50 C 12.56 -10.81 C 17.42 -10.81 1 15 1 2 15 1 3 16 1 4 12 1 5 13 1 6 16 1 7 10 1 8 14 1 9 15 1 10 12 1 11 13 1 11 14 1 12 16 1 13 15 1 14 16 1', '16 15 C:33 11.34 -11.50 C:28 13.27 -9.59 C:22 18.13 -9.59 O 18.62 -12.90 Cl 13.77 -12.90 Cl 16.74 -9.59 Br 19.83 -9.41 Br 16.18 -12.90 Br 11.87 -9.59 C:35 19.83 -10.81 C:41 14.98 -10.81 C:76 18.62 -11.50 C:70 13.77 -11.50 C:56 16.18 -11.50 C:67 12.56 -10.81 C:77 17.42 -10.81 1 15 1 2 15 1 3 16 1 4 12 1 5 13 1 6 16 1 7 10 1 8 14 1 9 15 1 10 12 1 11 13 1 11 14 1 12 16 1 13 15 1 14 16 1', 'C10H17Br3Cl2O', 463.724, 'C', 'ajc85_519_5', 3132, '', '', '2', 11, 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
(12158, '1,4,7-tribromo-3,6,8-trichloro-3,7-dimethyloctan-2-ol', '', 'Terpenoids', 'Monoterpenoids', 'Dimethyloctanes', '[CH3:10][C:3](Cl)([CH:2](O)[CH2:1]Br)[CH:4](Br)[CH2:5][CH:6](Cl)[C@@:7]([CH3:9])(Br)[CH2:8]Cl', 'CC(Cl)(C(O)CBr)C(Br)CC(Cl)[C@@](C)(Br)CCl', '[CH3:22][C:77](Cl)([CH:76](O)[CH2:35]Br)[CH:55](Br)[CH2:41][CH:65](Cl)[C@@:69]([CH3:25])(Br)[CH2:53]Cl', '17 16 C:10 18.73 -9.58 C:9 13.88 -9.58 O 19.22 -12.89 Cl 10.74 -10.80 Cl 14.38 -12.89 Cl 17.34 -9.58 Br 20.43 -9.40 Br 16.79 -12.89 Br 12.48 -9.58 C:8 11.95 -11.50 C:1 20.43 -10.80 C:5 15.59 -10.80 C:2 19.22 -11.50 C:6 14.38 -11.50 C:4 16.79 -11.50 C:3 18.01 -10.80 C:7 13.17 -10.80 1 16 1 17 2 -1 3 13 1 4 10 1 5 14 1 6 16 1 7 11 1 8 15 1 17 9 -2 10 17 1 11 13 1 12 14 1 12 15 1 13 16 1 14 17 1 15 16 1', '17 16 C 18.73 -9.58 C 13.88 -9.58 O 19.22 -12.89 Cl 10.74 -10.80 Cl 14.38 -12.89 Cl 17.34 -9.58 Br 20.43 -9.40 Br 16.79 -12.89 Br 12.48 -9.58 C 11.95 -11.50 C 20.43 -10.80 C 15.59 -10.80 C 19.22 -11.50 C 14.38 -11.50 C 16.79 -11.50 C 18.01 -10.80 C 13.17 -10.80 1 16 1 17 2 -1 3 13 1 4 10 1 5 14 1 6 16 1 7 11 1 8 15 1 17 9 -2 10 17 1 11 13 1 12 14 1 12 15 1 13 16 1 14 17 1 15 16 1', '17 16 C:22 18.73 -9.58 C:25 13.88 -9.58 O 19.22 -12.89 Cl 10.74 -10.80 Cl 14.38 -12.89 Cl 17.34 -9.58 Br 20.43 -9.40 Br 16.79 -12.89 Br 12.48 -9.58 C:53 11.95 -11.50 C:35 20.43 -10.80 C:41 15.59 -10.80 C:76 19.22 -11.50 C:65 14.38 -11.50 C:55 16.79 -11.50 C:77 18.01 -10.80 C:69 13.17 -10.80 1 16 1 17 2 -1 3 13 1 4 10 1 5 14 1 6 16 1 7 11 1 8 15 1 17 9 -2 10 17 1 11 13 1 12 14 1 12 15 1 13 16 1 14 17 1 15 16 1', 'C10H16Br3Cl3O', 498.177, 'C', 'ajc85_519_5', 3132, '', '', '2', 11, NULL, NULL),
(12159, '6S-2-trans-2,6-dimethyl-6-(3-O(β-D-glucopyranosyl)-4-O-(2-methylbutyroyl)-α-L-arabinopyranosyloxy)-2,7-octadienoic acid (methyl ester)', '', 'Terpenoids', 'Monoterpenoids', 'Dimethyloctanes', '[CH2:1]=[CH:2][C:3]([CH3:10])([CH2:4][CH2:5][CH:6]=[C:7]([CH3:9])[C:8](=O)O[CH3:8001])O[C@H:101]2O[CH2:105][C@H:104](O[C:104001](=O)[CH:104002]([CH3:104005])[CH2:104003][CH3:104004])[C@H:103](O[C@@H:201]1O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]1O)[C@H:102]2O', 'C=CC(C)(CCC=C(C)C(=O)OC)O[C@H]2OC[C@H](OC(=O)C(C)CC)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2O', '[CH2:115]=[CH:143][C:80]([CH3:24])([CH2:40][CH2:24][CH:144]=[C:128]([CH3:12])[C:168](=O)O[CH3:9999])O[C@H:100]2O[CH2:64][C@H:72](O[C:177](=O)[CH:41]([CH3:17])[CH2:27][CH3:12])[C@H:81](O[C@@H:106]1O[C@H:78]([CH2:62]O)[C@@H:72](O)[C@H:78](O)[C@H:76]1O)[C@H:72]2O', '40 41 C:1 17.39 -15.04 C:104004 24.67 -10.83 C:8001 6.47 -15.74 C:9 10.13 -13.64 C:104005 22.24 -9.43 C:10 13.76 -14.34 O 8.95 -17.12 O 21.02 -12.94 O 11.34 -8.64 O 14.99 -5.18 O 12.55 -6.53 O 17.39 -6.61 O 14.99 -10.84 C:2 16.19 -15.74 C:6 11.34 -15.74 C:104003 23.45 -11.54 C:5 12.55 -15.04 C:206 12.55 -9.35 C:4 13.76 -15.74 C:105 18.60 -12.94 O 7.68 -15.04 O 17.39 -13.64 O 19.82 -10.84 O 14.99 -9.38 O 17.39 -9.41 O 14.99 -13.64 C:7 10.13 -15.04 C:8 8.95 -15.74 C:104001 21.02 -11.54 C:104002 22.24 -10.84 C:203 14.99 -6.58 C:204 13.76 -7.26 C:202 16.19 -7.29 C:102 16.19 -11.54 C:205 13.76 -8.66 C:104 18.60 -11.54 C:101 16.19 -12.94 C:201 16.19 -8.69 C:103 17.39 -10.84 C:3 14.99 -15.04 1 14 2 2 16 1 3 21 1 4 27 1 5 30 1 6 40 1 7 28 2 8 29 2 9 18 1 31 10 -2 32 11 -1 33 12 -1 34 13 -2 14 40 1 15 17 1 15 27 2 16 30 1 17 19 1 35 18 -2 19 40 1 20 22 1 20 36 1 21 28 1 22 37 1 23 29 1 36 23 -1 24 35 1 24 38 1 38 25 -2 39 25 -1 37 26 -2 26 40 1 27 28 1 29 30 1 31 32 1 31 33 1 32 35 1 33 38 1 34 37 1 34 39 1 36 39 1', '40 41 C 17.39 -15.04 C 24.67 -10.83 C 6.47 -15.74 C 10.13 -13.64 C 22.24 -9.43 C 13.76 -14.34 O 8.95 -17.12 O 21.02 -12.94 O 11.34 -8.64 O 14.99 -5.18 O 12.55 -6.53 O 17.39 -6.61 O 14.99 -10.84 C 16.19 -15.74 C 11.34 -15.74 C 23.45 -11.54 C 12.55 -15.04 C 12.55 -9.35 C 13.76 -15.74 C 18.60 -12.94 O 7.68 -15.04 O 17.39 -13.64 O 19.82 -10.84 O 14.99 -9.38 O 17.39 -9.41 O 14.99 -13.64 C 10.13 -15.04 C 8.95 -15.74 C 21.02 -11.54 C 22.24 -10.84 C 14.99 -6.58 C 13.76 -7.26 C 16.19 -7.29 C 16.19 -11.54 C 13.76 -8.66 C 18.60 -11.54 C 16.19 -12.94 C 16.19 -8.69 C 17.39 -10.84 C 14.99 -15.04 1 14 2 2 16 1 3 21 1 4 27 1 5 30 1 6 40 1 7 28 2 8 29 2 9 18 1 31 10 -2 32 11 -1 33 12 -1 34 13 -2 14 40 1 15 17 1 15 27 2 16 30 1 17 19 1 35 18 -2 19 40 1 20 22 1 20 36 1 21 28 1 22 37 1 23 29 1 36 23 -1 24 35 1 24 38 1 38 25 -2 39 25 -1 37 26 -2 26 40 1 27 28 1 29 30 1 31 32 1 31 33 1 32 35 1 33 38 1 34 37 1 34 39 1 36 39 1', '40 41 C:115 17.39 -15.04 C:12 24.67 -10.83 C 6.47 -15.74 C:12 10.13 -13.64 C:17 22.24 -9.43 C:24 13.76 -14.34 O 8.95 -17.12 O 21.02 -12.94 O 11.34 -8.64 O 14.99 -5.18 O 12.55 -6.53 O 17.39 -6.61 O 14.99 -10.84 C:143 16.19 -15.74 C:144 11.34 -15.74 C:27 23.45 -11.54 C:24 12.55 -15.04 C:62 12.55 -9.35 C:40 13.76 -15.74 C:64 18.60 -12.94 O 7.68 -15.04 O 17.39 -13.64 O 19.82 -10.84 O 14.99 -9.38 O 17.39 -9.41 O 14.99 -13.64 C:128 10.13 -15.04 C:168 8.95 -15.74 C:177 21.02 -11.54 C:41 22.24 -10.84 C:78 14.99 -6.58 C:72 13.76 -7.26 C:76 16.19 -7.29 C:72 16.19 -11.54 C:78 13.76 -8.66 C:72 18.60 -11.54 C:100 16.19 -12.94 C:106 16.19 -8.69 C:81 17.39 -10.84 C:80 14.99 -15.04 1 14 2 2 16 1 3 21 1 4 27 1 5 30 1 6 40 1 7 28 2 8 29 2 9 18 1 31 10 -2 32 11 -1 33 12 -1 34 13 -2 14 40 1 15 17 1 15 27 2 16 30 1 17 19 1 35 18 -2 19 40 1 20 22 1 20 36 1 21 28 1 22 37 1 23 29 1 36 23 -1 24 35 1 24 38 1 38 25 -2 39 25 -1 37 26 -2 26 40 1 27 28 1 29 30 1 31 32 1 31 33 1 32 35 1 33 38 1 34 37 1 34 39 1 36 39 1', 'C27H44O13', 576.281, 'P', 'cpb84_2617_21', 3135, '', '', '2', 11, NULL, NULL),
(12160, '', '4,5-Epoxy-13-hydroxy-β-caryophyllene', 'Terpenoids', 'Sesquiterpenoids', 'Caryophyllanes', '[H][C@:9]13[CH2:10][C@:11]([CH3:13])([CH2:12]O)[C@:1]1([H])[CH2:2][CH2:3][C@@:4]2([CH3:14])O[C@H:5]2[CH2:6][CH2:7][C:8]3=[CH2:15]', '[H][C@]13C[C@](C)(CO)[C@]1([H])CC[C@@]2(C)O[C@H]2CCC3=C', '[H][C@:48]13[CH2:35][C@:39]([CH3:25])([CH2:67]O)[C@:51]1([H])[CH2:26][CH2:39][C@@:60]2([CH3:17])O[C@H:64]2[CH2:30][CH2:30][C:152]3=[CH2:113]', '19 21 H 15.83 -12.81 H 15.83 -9.44 C:15 17.11 -14.19 C:14 19.55 -7.02 C:13 14.58 -9.02 O 12.03 -9.63 C:12 12.91 -10.71 C:7 18.40 -11.97 C:6 18.40 -10.48 C:2 17.11 -9.74 C:3 17.43 -8.38 C:10 14.35 -11.97 O 20.23 -8.38 C:8 17.11 -12.71 C:5 19.42 -9.53 C:9 15.83 -11.97 C:1 15.83 -10.48 C:4 18.84 -8.24 C:11 14.35 -10.48 16 1 -2 17 2 -1 3 14 2 18 4 -2 19 5 -1 6 7 1 19 7 -2 8 9 1 8 14 1 9 15 1 10 11 1 10 17 1 11 18 1 12 16 1 12 19 1 15 13 -1 13 18 1 14 16 1 15 18 1 16 17 1 17 19 1', '19 21 H 15.83 -12.81 H 15.83 -9.44 C 17.11 -14.19 C 19.55 -7.02 C 14.58 -9.02 O 12.03 -9.63 C 12.91 -10.71 C 18.40 -11.97 C 18.40 -10.48 C 17.11 -9.74 C 17.43 -8.38 C 14.35 -11.97 O 20.23 -8.38 C 17.11 -12.71 C 19.42 -9.53 C 15.83 -11.97 C 15.83 -10.48 C 18.84 -8.24 C 14.35 -10.48 16 1 -2 17 2 -1 3 14 2 18 4 -2 19 5 -1 6 7 1 19 7 -2 8 9 1 8 14 1 9 15 1 10 11 1 10 17 1 11 18 1 12 16 1 12 19 1 15 13 -1 13 18 1 14 16 1 15 18 1 16 17 1 17 19 1', '19 21 H 15.83 -12.81 H 15.83 -9.44 C:113 17.11 -14.19 C:17 19.55 -7.02 C:25 14.58 -9.02 O 12.03 -9.63 C:67 12.91 -10.71 C:30 18.40 -11.97 C:30 18.40 -10.48 C:26 17.11 -9.74 C:39 17.43 -8.38 C:35 14.35 -11.97 O 20.23 -8.38 C:152 17.11 -12.71 C:64 19.42 -9.53 C:48 15.83 -11.97 C:51 15.83 -10.48 C:60 18.84 -8.24 C:39 14.35 -10.48 16 1 -2 17 2 -1 3 14 2 18 4 -2 19 5 -1 6 7 1 19 7 -2 8 9 1 8 14 1 9 15 1 10 11 1 10 17 1 11 18 1 12 16 1 12 19 1 15 13 -1 13 18 1 14 16 1 15 18 1 16 17 1 17 19 1', 'C15H24O2', 236.175, 'C', 'ph50_105_6', 2977, '', '', '1', 1, NULL, NULL),
(12161, 'Limonene', '', 'Terpenoids', 'Monoterpenoids', 'p-Menthanes', '[CH2:9]=[C:8]([CH3:10])[CH:4]1[CH2:3][CH:2]=[C:1]([CH3:7])[CH2:6][CH2:5]1', 'C=C(C)C1CC=C(C)CC1', '[CH2:108]=[C:150]([CH3:21])[CH:41]1[CH2:31][CH:121]=[C:133]([CH3:24])[CH2:31][CH2:28]1', '10 10 C:9 16.75 -14.29 C:10 14.33 -14.29 C:7 15.55 -7.99 C:2 16.75 -10.09 C:3 16.75 -11.49 C:6 14.33 -10.09 C:5 14.33 -11.49 C:8 15.55 -13.59 C:1 15.55 -9.39 C:4 15.55 -12.19 1 8 2 2 8 1 3 9 1 4 5 1 4 9 2 5 10 1 6 7 1 6 9 1 7 10 1 8 10 1', '10 10 C 16.75 -14.29 C 14.33 -14.29 C 15.55 -7.99 C 16.75 -10.09 C 16.75 -11.49 C 14.33 -10.09 C 14.33 -11.49 C 15.55 -13.59 C 15.55 -9.39 C 15.55 -12.19 1 8 2 2 8 1 3 9 1 4 5 1 4 9 2 5 10 1 6 7 1 6 9 1 7 10 1 8 10 1', '10 10 C:108 16.75 -14.29 C:21 14.33 -14.29 C:24 15.55 -7.99 C:121 16.75 -10.09 C:31 16.75 -11.49 C:31 14.33 -10.09 C:28 14.33 -11.49 C:150 15.55 -13.59 C:133 15.55 -9.39 C:41 15.55 -12.19 1 8 2 2 8 1 3 9 1 4 5 1 4 9 2 5 10 1 6 7 1 6 9 1 7 10 1 8 10 1', 'C10H16', 136.107, '', 'pnas70_288', 3136, '', '', '2', 9, NULL, NULL),
(12162, 'a-Phellandrene', '', 'Terpenoids', 'Monoterpenoids', 'p-Menthanes', '[CH3:7][C:1]1=[CH:2][CH2:3][CH:4]([CH:8]([CH3:9])[CH3:10])[CH:5]=[CH:6]1', 'CC1=CCC(C(C)C)C=C1', '[CH3:21][C:131]1=[CH:121][CH2:26][CH:40]([CH:31]([CH3:20])[CH3:20])[CH:129]=[CH:130]1', '10 10 C:7 15.55 -7.99 C:9 16.75 -14.29 C:10 14.33 -14.29 C:6 14.33 -10.09 C:5 14.33 -11.49 C:2 16.75 -10.09 C:3 16.75 -11.49 C:1 15.55 -9.39 C:8 15.55 -13.59 C:4 15.55 -12.19 1 8 1 2 9 1 3 9 1 4 5 2 4 8 1 5 10 1 6 7 1 6 8 2 7 10 1 9 10 1', '10 10 C 15.55 -7.99 C 16.75 -14.29 C 14.33 -14.29 C 14.33 -10.09 C 14.33 -11.49 C 16.75 -10.09 C 16.75 -11.49 C 15.55 -9.39 C 15.55 -13.59 C 15.55 -12.19 1 8 1 2 9 1 3 9 1 4 5 2 4 8 1 5 10 1 6 7 1 6 8 2 7 10 1 9 10 1', '10 10 C:21 15.55 -7.99 C:20 16.75 -14.29 C:20 14.33 -14.29 C:130 14.33 -10.09 C:129 14.33 -11.49 C:121 16.75 -10.09 C:26 16.75 -11.49 C:131 15.55 -9.39 C:31 15.55 -13.59 C:40 15.55 -12.19 1 8 1 2 9 1 3 9 1 4 5 2 4 8 1 5 10 1 6 7 1 6 8 2 7 10 1 9 10 1', 'C10H16', 136.107, 'B', 'pm86_305_7', 3137, '', '', '2', 9, NULL, NULL),
(12164, 'Cineol', '', 'Terpenoids', 'Monoterpenoids', 'p-Menthanes', '[CH3:7][C:1]12[CH2:6][CH2:5][CH:4]([CH2:3][CH2:2]1)[C:8]([CH3:9])([CH3:10])O2', 'CC12CCC(CC1)C(C)(C)O2', '[CH3:27][C:69]12[CH2:32][CH2:22][CH:33]([CH2:23][CH2:32]1)[C:73]([CH3:29])([CH3:9999])O2', '11 12 C:7 15.59 -8.30 C:9 16.68 -14.04 C:10 14.47 -14.04 C:5 14.47 -11.49 C:3 16.68 -11.49 C:6 14.47 -10.21 C:2 16.68 -10.21 O 16.20 -10.91 C:4 15.59 -12.12 C:1 15.59 -9.58 C:8 15.59 -13.40 1 10 1 2 11 1 3 11 1 4 6 1 4 9 1 5 7 1 5 9 1 6 10 1 7 10 1 8 10 1 8 11 1 9 11 1', '11 12 C 15.59 -8.30 C 16.68 -14.04 C 14.47 -14.04 C 14.47 -11.49 C 16.68 -11.49 C 14.47 -10.21 C 16.68 -10.21 O 16.20 -10.91 C 15.59 -12.12 C 15.59 -9.58 C 15.59 -13.40 1 10 1 2 11 1 3 11 1 4 6 1 4 9 1 5 7 1 5 9 1 6 10 1 7 10 1 8 10 1 8 11 1 9 11 1', '11 12 C:27 15.59 -8.30 C:29 16.68 -14.04 C 14.47 -14.04 C:22 14.47 -11.49 C:23 16.68 -11.49 C:32 14.47 -10.21 C:32 16.68 -10.21 O 16.20 -10.91 C:33 15.59 -12.12 C:69 15.59 -9.58 C:73 15.59 -13.40 1 10 1 2 11 1 3 11 1 4 6 1 4 9 1 5 7 1 5 9 1 6 10 1 7 10 1 8 10 1 8 11 1 9 11 1', 'C10H18O', 154.106, '', 'pnas70_288', 3136, 'C-5 and 6  calculated', '', '2', 9, NULL, NULL),
(12165, 'Isopulegol', '', 'Terpenoids', 'Monoterpenoids', 'p-Menthanes', '[CH2:9]=[C:8]([CH3:10])[CH:4]1[CH2:5][CH2:6][CH:1]([CH3:7])[CH2:2][CH:3]1O', 'C=C(C)C1CCC(C)CC1O', '[CH2:112]=[C:147]([CH3:19])[CH:54]1[CH2:30][CH2:34][CH:32]([CH3:22])[CH2:43][CH:70]1O', '11 11 C:9 16.20 -14.29 C:10 13.77 -14.29 C:7 14.99 -7.99 O 17.41 -12.19 C:6 13.77 -10.09 C:5 13.77 -11.49 C:2 16.20 -10.09 C:8 14.99 -13.59 C:1 14.99 -9.39 C:3 16.20 -11.49 C:4 14.99 -12.19 1 8 2 2 8 1 3 9 1 4 10 1 5 6 1 5 9 1 6 11 1 7 9 1 7 10 1 8 11 1 10 11 1', '11 11 C 16.20 -14.29 C 13.77 -14.29 C 14.99 -7.99 O 17.41 -12.19 C 13.77 -10.09 C 13.77 -11.49 C 16.20 -10.09 C 14.99 -13.59 C 14.99 -9.39 C 16.20 -11.49 C 14.99 -12.19 1 8 2 2 8 1 3 9 1 4 10 1 5 6 1 5 9 1 6 11 1 7 9 1 7 10 1 8 11 1 10 11 1', '11 11 C:112 16.20 -14.29 C:19 13.77 -14.29 C:22 14.99 -7.99 O 17.41 -12.19 C:34 13.77 -10.09 C:30 13.77 -11.49 C:43 16.20 -10.09 C:147 14.99 -13.59 C:32 14.99 -9.39 C:70 16.20 -11.49 C:54 14.99 -12.19 1 8 2 2 8 1 3 9 1 4 10 1 5 6 1 5 9 1 6 11 1 7 9 1 7 10 1 8 11 1 10 11 1', 'C10H18O', 154.106, 'C', 'c13nmr72_404', 3139, '', '', '2', 9, NULL, NULL),
(12166, 'Menthol', '', 'Terpenoids', 'Monoterpenoids', 'p-Menthanes', '[CH3:10][CH:8]([CH3:9])[CH:4]1[CH2:5][CH2:6][CH:1]([CH3:7])[CH2:2][CH:3]1O', 'CC(C)C1CCC(C)CC1O', '[CH3:21][CH:26]([CH3:16])[CH:50]1[CH2:24][CH2:35][CH:32]([CH3:22])[CH2:46][CH:71]1O', '11 11 C:10 13.77 -14.29 C:9 16.20 -14.29 C:7 14.99 -7.99 O 17.41 -12.19 C:6 13.77 -10.09 C:5 13.77 -11.49 C:2 16.20 -10.09 C:8 14.99 -13.59 C:1 14.99 -9.39 C:3 16.20 -11.49 C:4 14.99 -12.19 1 8 1 2 8 1 3 9 1 4 10 1 5 6 1 5 9 1 6 11 1 7 9 1 7 10 1 8 11 1 10 11 1', '11 11 C 13.77 -14.29 C 16.20 -14.29 C 14.99 -7.99 O 17.41 -12.19 C 13.77 -10.09 C 13.77 -11.49 C 16.20 -10.09 C 14.99 -13.59 C 14.99 -9.39 C 16.20 -11.49 C 14.99 -12.19 1 8 1 2 8 1 3 9 1 4 10 1 5 6 1 5 9 1 6 11 1 7 9 1 7 10 1 8 11 1 10 11 1', '11 11 C:21 13.77 -14.29 C:16 16.20 -14.29 C:22 14.99 -7.99 O 17.41 -12.19 C:35 13.77 -10.09 C:24 13.77 -11.49 C:46 16.20 -10.09 C:26 14.99 -13.59 C:32 14.99 -9.39 C:71 16.20 -11.49 C:50 14.99 -12.19 1 8 1 2 8 1 3 9 1 4 10 1 5 6 1 5 9 1 6 11 1 7 9 1 7 10 1 8 11 1 10 11 1', 'C10H20O', 156.106, '', 'pnas70_288', 3136, '', '', '2', 9, NULL, NULL),
(12167, '(+)-Epievodone', '', 'Terpenoids', 'Monoterpenoids', 'p-Menthanes', '[CH3:10][c:8]1[cH:9]o[c:3]2[CH2:2][C@H:1]([CH3:7])[CH2:6][C:5](=O)[c:4]12', 'Cc1coc2C[C@H](C)CC(=O)c12', '[CH3:9][c:119]1[cH:139]o[c:167]2[CH2:32][C@H:31]([CH3:21])[CH2:47][C:195](=O)[c:120]12', '12 13 C:10 15.01 -14.44 C:7 15.66 -7.82 O 13.22 -12.02 C:9 17.34 -13.54 C:6 14.44 -9.93 C:2 16.86 -9.93 O 17.91 -12.26 C:5 14.44 -11.33 C:8 15.95 -13.40 C:3 16.86 -11.33 C:4 15.66 -12.02 C:1 15.66 -9.22 1 9 1 12 2 -1 3 8 2 4 7 1 4 9 2 5 8 1 5 12 1 6 10 1 6 12 1 7 10 1 8 11 1 9 11 1 10 11 2', '12 13 C 15.01 -14.44 C 15.66 -7.82 O 13.22 -12.02 C 17.34 -13.54 C 14.44 -9.93 C 16.86 -9.93 O 17.91 -12.26 C 14.44 -11.33 C 15.95 -13.40 C 16.86 -11.33 C 15.66 -12.02 C 15.66 -9.22 1 9 1 12 2 -1 3 8 2 4 7 1 4 9 2 5 8 1 5 12 1 6 10 1 6 12 1 7 10 1 8 11 1 9 11 1 10 11 2', '12 13 C:9 15.01 -14.44 C:21 15.66 -7.82 O 13.22 -12.02 C:139 17.34 -13.54 C:47 14.44 -9.93 C:32 16.86 -9.93 O 17.91 -12.26 C:195 14.44 -11.33 C:119 15.95 -13.40 C:167 16.86 -11.33 C:120 15.66 -12.02 C:31 15.66 -9.22 1 9 1 12 2 -1 3 8 2 4 7 1 4 9 2 5 8 1 5 12 1 6 10 1 6 12 1 7 10 1 8 11 1 9 11 1 10 11 2', 'C10H12O2', 164.106, 'C', 'ph89_79_2', 3140, '', '', '2', 9, NULL, NULL),
(12168, '2β-Hidroxy-1,4-Cineole', '', 'Terpenoids', 'Monoterpenoids', 'p-Menthanes', '[CH3:10][CH:8]([CH3:9])[C:4]12[CH2:5][CH2:6][C@:1]([CH3:7])(O1)[C@@H:2](O)[CH2:3]2', 'CC(C)C12CC[C@](C)(O1)[C@@H](O)C2', '[CH3:16][CH:33]([CH3:18])[C:88]12[CH2:33][CH2:33][C@:95]([CH3:30])(O1)[C@@H:77](O)[CH2:46]2', '12 13 C:10 13.76 -14.22 C:9 16.14 -14.22 C:7 14.96 -8.02 O 17.36 -9.41 C:6 13.76 -10.10 C:5 13.76 -11.47 C:3 16.14 -11.47 O 15.61 -10.76 C:8 14.96 -13.53 C:2 16.14 -10.10 C:1 14.96 -9.41 C:4 14.96 -12.16 1 9 1 2 9 1 11 3 -2 10 4 -1 5 6 1 5 11 1 6 12 1 7 10 1 7 12 1 8 11 1 8 12 1 9 12 1 10 11 1', '12 13 C 13.76 -14.22 C 16.14 -14.22 C 14.96 -8.02 O 17.36 -9.41 C 13.76 -10.10 C 13.76 -11.47 C 16.14 -11.47 O 15.61 -10.76 C 14.96 -13.53 C 16.14 -10.10 C 14.96 -9.41 C 14.96 -12.16 1 9 1 2 9 1 11 3 -2 10 4 -1 5 6 1 5 11 1 6 12 1 7 10 1 7 12 1 8 11 1 8 12 1 9 12 1 10 11 1', '12 13 C:16 13.76 -14.22 C:18 16.14 -14.22 C:30 14.96 -8.02 O 17.36 -9.41 C:33 13.76 -10.10 C:33 13.76 -11.47 C:46 16.14 -11.47 O 15.61 -10.76 C:33 14.96 -13.53 C:77 16.14 -10.10 C:95 14.96 -9.41 C:88 14.96 -12.16 1 9 1 2 9 1 11 3 -2 10 4 -1 5 6 1 5 11 1 6 12 1 7 10 1 7 12 1 8 11 1 8 12 1 9 12 1 10 11 1', 'C10H18O2', 170.106, 'C', 'ph89_634_6', 3141, '', '', '2', 9, NULL, NULL),
(12169, 'p-Menth-1β,4α-Diol', '', 'Terpenoids', 'Monoterpenoids', 'p-Menthanes', '[CH3:10][CH:8]([CH3:9])[C@:4]1(O)[CH2:3][CH2:2][C@:1]([CH3:7])(O)[CH2:6][CH2:5]1', 'CC(C)[C@]1(O)CC[C@](C)(O)CC1', '[CH3:18][CH:35]([CH3:18])[C@:76]1(O)[CH2:31][CH2:40][C@:76]([CH3:31])(O)[CH2:35][CH2:27]1', '12 12 C:10 14.34 -14.19 C:9 16.77 -14.19 C:7 16.27 -8.08 O 14.87 -8.07 O 16.77 -12.79 C:2 16.77 -9.98 C:6 14.34 -9.98 C:3 16.77 -11.39 C:5 14.34 -11.39 C:8 15.56 -13.49 C:1 15.56 -9.28 C:4 15.56 -12.09 1 10 1 2 10 1 11 3 -2 11 4 -1 12 5 -2 6 8 1 6 11 1 7 9 1 7 11 1 8 12 1 9 12 1 10 12 1', '12 12 C 14.34 -14.19 C 16.77 -14.19 C 16.27 -8.08 O 14.87 -8.07 O 16.77 -12.79 C 16.77 -9.98 C 14.34 -9.98 C 16.77 -11.39 C 14.34 -11.39 C 15.56 -13.49 C 15.56 -9.28 C 15.56 -12.09 1 10 1 2 10 1 11 3 -2 11 4 -1 12 5 -2 6 8 1 6 11 1 7 9 1 7 11 1 8 12 1 9 12 1 10 12 1', '12 12 C:18 14.34 -14.19 C:18 16.77 -14.19 C:31 16.27 -8.08 O 14.87 -8.07 O 16.77 -12.79 C:40 16.77 -9.98 C:35 14.34 -9.98 C:31 16.77 -11.39 C:27 14.34 -11.39 C:35 15.56 -13.49 C:76 15.56 -9.28 C:76 15.56 -12.09 1 10 1 2 10 1 11 3 -2 11 4 -1 12 5 -2 6 8 1 6 11 1 7 9 1 7 11 1 8 12 1 9 12 1 10 12 1', 'C10H20O2', 172.106, 'M', 'ph89_634_6', 3141, 'C-6 calculated', '', '2', 9, NULL, NULL),
(12170, '(+)-Desacetylcalaminthone', '', 'Terpenoids', 'Monoterpenoids', 'p-Menthanes', '[CH3:10][c:8]1[cH:9]o[c:3]2[CH2:2][C@H:1]([CH3:7])[C@H:6](O)[C:5](=O)[c:4]12', 'Cc1coc2C[C@H](C)[C@H](O)C(=O)c12', '[CH3:9][c:119]1[cH:140]o[c:166]2[CH2:30][C@H:35]([CH3:12])[C@H:76](O)[C:195](=O)[c:118]12', '13 14 C:10 15.00 -14.42 C:7 15.65 -7.82 O 13.21 -12.01 O 13.21 -9.21 C:9 17.33 -13.52 C:2 16.85 -9.91 O 17.90 -12.24 C:5 14.43 -11.31 C:8 15.94 -13.38 C:3 16.85 -11.31 C:4 15.65 -12.01 C:1 15.65 -9.22 C:6 14.43 -9.91 1 9 1 12 2 -1 3 8 2 13 4 -1 5 7 1 5 9 2 6 10 1 6 12 1 7 10 1 8 11 1 8 13 1 9 11 1 10 11 2 12 13 1', '13 14 C 15.00 -14.42 C 15.65 -7.82 O 13.21 -12.01 O 13.21 -9.21 C 17.33 -13.52 C 16.85 -9.91 O 17.90 -12.24 C 14.43 -11.31 C 15.94 -13.38 C 16.85 -11.31 C 15.65 -12.01 C 15.65 -9.22 C 14.43 -9.91 1 9 1 12 2 -1 3 8 2 13 4 -1 5 7 1 5 9 2 6 10 1 6 12 1 7 10 1 8 11 1 8 13 1 9 11 1 10 11 2 12 13 1', '13 14 C:9 15.00 -14.42 C:12 15.65 -7.82 O 13.21 -12.01 O 13.21 -9.21 C:140 17.33 -13.52 C:30 16.85 -9.91 O 17.90 -12.24 C:195 14.43 -11.31 C:119 15.94 -13.38 C:166 16.85 -11.31 C:118 15.65 -12.01 C:35 15.65 -9.22 C:76 14.43 -9.91 1 9 1 12 2 -1 3 8 2 13 4 -1 5 7 1 5 9 2 6 10 1 6 12 1 7 10 1 8 11 1 8 13 1 9 11 1 10 11 2 12 13 1', 'C10H12O3', 180.105, 'C', 'ph89_79_2', 3140, '', '', '2', 9, NULL, NULL),
(12171, 'Paeonilactone B', '', 'Terpenoids', 'Monoterpenoids', 'p-Menthanes', '[CH2:10]=[C:8]1[C:9](=O)O[CH:3]2[CH2:2][C@:1]([CH3:7])(O)[C:6](=O)[CH2:5][CH:4]12', 'C=C1C(=O)OC2C[C@](C)(O)C(=O)CC12', '[CH2:123]=[C:137]1[C:169](=O)O[CH:73]2[CH2:41][C@:74]([CH3:25])(O)[C:210](=O)[CH2:37][CH:39]12', '14 15 C:10 14.95 -14.20 C:7 16.30 -7.77 O 17.97 -14.51 O 13.15 -8.98 O 14.95 -7.76 C:5 14.38 -11.07 C:2 16.79 -9.67 O 17.84 -12.01 C:8 15.88 -13.16 C:9 17.27 -13.30 C:6 14.38 -9.67 C:3 16.79 -11.07 C:4 15.59 -11.78 C:1 15.59 -8.98 1 9 2 14 2 -2 3 10 2 4 11 2 14 5 -1 6 11 1 6 13 1 7 12 1 7 14 1 8 10 1 8 12 1 9 10 1 9 13 1 11 14 1 12 13 1', '14 15 C 14.95 -14.20 C 16.30 -7.77 O 17.97 -14.51 O 13.15 -8.98 O 14.95 -7.76 C 14.38 -11.07 C 16.79 -9.67 O 17.84 -12.01 C 15.88 -13.16 C 17.27 -13.30 C 14.38 -9.67 C 16.79 -11.07 C 15.59 -11.78 C 15.59 -8.98 1 9 2 14 2 -2 3 10 2 4 11 2 14 5 -1 6 11 1 6 13 1 7 12 1 7 14 1 8 10 1 8 12 1 9 10 1 9 13 1 11 14 1 12 13 1', '14 15 C:123 14.95 -14.20 C:25 16.30 -7.77 O 17.97 -14.51 O 13.15 -8.98 O 14.95 -7.76 C:37 14.38 -11.07 C:41 16.79 -9.67 O 17.84 -12.01 C:137 15.88 -13.16 C:169 17.27 -13.30 C:210 14.38 -9.67 C:73 16.79 -11.07 C:39 15.59 -11.78 C:74 15.59 -8.98 1 9 2 14 2 -2 3 10 2 4 11 2 14 5 -1 6 11 1 6 13 1 7 12 1 7 14 1 8 10 1 8 12 1 9 10 1 9 13 1 11 14 1 12 13 1', 'C10H12O4', 196.105, 'C', 'ttl85_3699_2', 3142, '', '', '2', 9, NULL, NULL),
(12172, 'Paeonilactone A', '', 'Terpenoids', 'Monoterpenoids', 'p-Menthanes', '[CH3:10][C@H:8]1[C:9](=O)O[CH:3]2[CH2:2][C@:1]([CH3:7])(O)[C:6](=O)[CH2:5][CH:4]12', 'C[C@H]1C(=O)OC2C[C@](C)(O)C(=O)CC12', '[CH3:13][C@H:44]1[C:170](=O)O[CH:74]2[CH2:42][C@:74]([CH3:25])(O)[C:211](=O)[CH2:36][CH:38]12', '14 15 C:10 14.97 -14.22 C:7 16.34 -7.82 O 13.17 -9.03 O 18.01 -14.53 O 14.97 -7.80 C:5 14.40 -11.11 C:2 16.82 -9.72 O 17.88 -12.04 C:6 14.40 -9.72 C:9 17.30 -13.32 C:8 15.91 -13.18 C:3 16.82 -11.11 C:4 15.62 -11.81 C:1 15.62 -9.03 11 1 -2 14 2 -2 3 9 2 4 10 2 14 5 -1 6 9 1 6 13 1 7 12 1 7 14 1 8 10 1 8 12 1 9 14 1 10 11 1 11 13 1 12 13 1', '14 15 C 14.97 -14.22 C 16.34 -7.82 O 13.17 -9.03 O 18.01 -14.53 O 14.97 -7.80 C 14.40 -11.11 C 16.82 -9.72 O 17.88 -12.04 C 14.40 -9.72 C 17.30 -13.32 C 15.91 -13.18 C 16.82 -11.11 C 15.62 -11.81 C 15.62 -9.03 11 1 -2 14 2 -2 3 9 2 4 10 2 14 5 -1 6 9 1 6 13 1 7 12 1 7 14 1 8 10 1 8 12 1 9 14 1 10 11 1 11 13 1 12 13 1', '14 15 C:13 14.97 -14.22 C:25 16.34 -7.82 O 13.17 -9.03 O 18.01 -14.53 O 14.97 -7.80 C:36 14.40 -11.11 C:42 16.82 -9.72 O 17.88 -12.04 C:211 14.40 -9.72 C:170 17.30 -13.32 C:44 15.91 -13.18 C:74 16.82 -11.11 C:38 15.62 -11.81 C:74 15.62 -9.03 11 1 -2 14 2 -2 3 9 2 4 10 2 14 5 -1 6 9 1 6 13 1 7 12 1 7 14 1 8 10 1 8 12 1 9 14 1 10 11 1 11 13 1 12 13 1', 'C10H14O4', 198.105, 'C', 'ttl85_3699_2', 3142, '', '', '2', 9, NULL, NULL),
(12173, '2-Acetoxythymoquinone', '', 'Terpenoids', 'Monoterpenoids', 'p-Menthanes', '[CH3:3002][C:3001](=O)O[c:3]1[c:4]([CH:8]([CH3:9])[CH3:10])[c:5](=O)[cH:6][c:1]([CH3:7])[c:2]1=O', 'CC(=O)Oc1c(C(C)C)c(=O)cc(C)c1=O', '[CH3:20][C:168](=O)O[c:149]1[c:141]([CH:25]([CH3:20])[CH3:20])[c:181](=O)[cH:134][c:144]([CH3:15])[c:187]1=O', '16 16 C:3002 19.22 -12.20 C:7 14.38 -8.00 C:9 15.59 -14.30 C:10 13.16 -14.30 O 18.01 -10.10 O 11.95 -12.19 O 16.79 -9.40 C:6 13.16 -10.10 O 16.79 -12.20 C:3001 18.01 -11.50 C:1 14.38 -9.40 C:3 15.59 -11.50 C:4 14.38 -12.20 C:5 13.16 -11.50 C:2 15.59 -10.10 C:8 14.38 -13.60 1 10 1 2 11 1 3 16 1 4 16 1 5 10 2 6 14 2 7 15 2 8 11 2 8 14 1 9 10 1 9 12 1 11 15 1 12 13 2 12 15 1 13 14 1 13 16 1', '16 16 C 19.22 -12.20 C 14.38 -8.00 C 15.59 -14.30 C 13.16 -14.30 O 18.01 -10.10 O 11.95 -12.19 O 16.79 -9.40 C 13.16 -10.10 O 16.79 -12.20 C 18.01 -11.50 C 14.38 -9.40 C 15.59 -11.50 C 14.38 -12.20 C 13.16 -11.50 C 15.59 -10.10 C 14.38 -13.60 1 10 1 2 11 1 3 16 1 4 16 1 5 10 2 6 14 2 7 15 2 8 11 2 8 14 1 9 10 1 9 12 1 11 15 1 12 13 2 12 15 1 13 14 1 13 16 1', '16 16 C:20 19.22 -12.20 C:15 14.38 -8.00 C:20 15.59 -14.30 C:20 13.16 -14.30 O 18.01 -10.10 O 11.95 -12.19 O 16.79 -9.40 C:134 13.16 -10.10 O 16.79 -12.20 C:168 18.01 -11.50 C:144 14.38 -9.40 C:149 15.59 -11.50 C:141 14.38 -12.20 C:181 13.16 -11.50 C:187 15.59 -10.10 C:25 14.38 -13.60 1 10 1 2 11 1 3 16 1 4 16 1 5 10 2 6 14 2 7 15 2 8 11 2 8 14 1 9 10 1 9 12 1 11 15 1 12 13 2 12 15 1 13 14 1 13 16 1', 'C12H14O4', 222.126, 'C', 'ph85_505_9', 3143, '', '', '2', 9, NULL, NULL),
(12174, '(-)-Calaminthone', '', 'Terpenoids', 'Monoterpenoids', 'p-Menthanes', '[CH3:6002][C:6001](=O)O[C@@H:6]2[C:5](=O)[c:4]1[c:8]([CH3:10])[cH:9]o[c:3]1[CH2:2][C@@H:1]2[CH3:7]', 'CC(=O)O[C@@H]2C(=O)c1c(C)coc1C[C@@H]2C', '[CH3:21][C:170](=O)O[C@@H:77]2[C:189](=O)[c:119]1[c:119]([CH3:9])[cH:140]o[c:165]1[CH2:30][C@@H:34]2[CH3:14]', '16 17 C:6002 12.62 -7.52 C:10 15.63 -14.82 C:7 16.27 -8.22 O 15.05 -7.50 O 13.84 -12.41 C:9 17.95 -13.92 C:2 17.47 -10.32 O 13.84 -9.62 O 18.52 -12.64 C:6001 13.84 -8.22 C:5 15.05 -11.71 C:8 16.56 -13.78 C:3 17.47 -11.71 C:4 16.27 -12.41 C:1 16.27 -9.62 C:6 15.05 -10.32 1 10 1 2 12 1 15 3 -1 4 10 2 5 11 2 6 9 1 6 12 2 7 13 1 7 15 1 8 10 1 16 8 -1 9 13 1 11 14 1 11 16 1 12 14 1 13 14 2 15 16 1', '16 17 C 12.62 -7.52 C 15.63 -14.82 C 16.27 -8.22 O 15.05 -7.50 O 13.84 -12.41 C 17.95 -13.92 C 17.47 -10.32 O 13.84 -9.62 O 18.52 -12.64 C 13.84 -8.22 C 15.05 -11.71 C 16.56 -13.78 C 17.47 -11.71 C 16.27 -12.41 C 16.27 -9.62 C 15.05 -10.32 1 10 1 2 12 1 15 3 -1 4 10 2 5 11 2 6 9 1 6 12 2 7 13 1 7 15 1 8 10 1 16 8 -1 9 13 1 11 14 1 11 16 1 12 14 1 13 14 2 15 16 1', '16 17 C:21 12.62 -7.52 C:9 15.63 -14.82 C:14 16.27 -8.22 O 15.05 -7.50 O 13.84 -12.41 C:140 17.95 -13.92 C:30 17.47 -10.32 O 13.84 -9.62 O 18.52 -12.64 C:170 13.84 -8.22 C:189 15.05 -11.71 C:119 16.56 -13.78 C:165 17.47 -11.71 C:119 16.27 -12.41 C:34 16.27 -9.62 C:77 15.05 -10.32 1 10 1 2 12 1 15 3 -1 4 10 2 5 11 2 6 9 1 6 12 2 7 13 1 7 15 1 8 10 1 16 8 -1 9 13 1 11 14 1 11 16 1 12 14 1 13 14 2 15 16 1', 'C12H14O4', 222.126, 'C', 'ph89_79_2', 3140, '', '', '2', 9, NULL, NULL),
(12175, '8-Ethoxy-9-Isobutyryloxythymol', '', 'Terpenoids', 'Monoterpenoids', 'p-Menthanes', '[CH3:8002][CH2:8001]O[C:8]([CH3:10])([CH2:9]O[C:9001](=O)[CH:9002]([CH3:9201])[CH3:9003])[c:4]1[cH:5][cH:6][c:1]([CH3:7])[cH:2][c:3]1O', 'CCOC(C)(COC(=O)C(C)C)c1ccc(C)cc1O', '[CH3:15][CH2:60]O[C:78]([CH3:21])([CH2:67]O[C:176](=O)[CH:34]([CH3:19])[CH3:19])[c:127]1[cH:127][cH:120][c:140]([CH3:21])[cH:117][c:156]1O', '20 20 C:8002 11.32 -11.15 C:7 14.95 -6.27 C:9201 19.79 -14.66 C:9003 18.58 -12.56 C:10 13.73 -12.56 O 17.37 -16.06 O 17.37 -10.46 C:6 13.73 -8.36 C:5 13.73 -9.76 C:2 16.16 -8.36 C:8001 12.53 -11.85 C:9 16.16 -12.56 O 16.16 -13.96 O 13.73 -11.15 C:9001 17.37 -14.66 C:1 14.95 -7.67 C:3 16.16 -9.76 C:4 14.95 -10.46 C:9002 18.58 -13.96 C:8 14.95 -11.86 1 11 1 2 16 1 3 19 1 4 19 1 5 20 1 6 15 2 7 17 1 8 9 2 8 16 1 9 18 1 10 16 2 10 17 1 11 14 1 12 13 1 12 20 1 13 15 1 14 20 1 15 19 1 17 18 2 18 20 1', '20 20 C 11.32 -11.15 C 14.95 -6.27 C 19.79 -14.66 C 18.58 -12.56 C 13.73 -12.56 O 17.37 -16.06 O 17.37 -10.46 C 13.73 -8.36 C 13.73 -9.76 C 16.16 -8.36 C 12.53 -11.85 C 16.16 -12.56 O 16.16 -13.96 O 13.73 -11.15 C 17.37 -14.66 C 14.95 -7.67 C 16.16 -9.76 C 14.95 -10.46 C 18.58 -13.96 C 14.95 -11.86 1 11 1 2 16 1 3 19 1 4 19 1 5 20 1 6 15 2 7 17 1 8 9 2 8 16 1 9 18 1 10 16 2 10 17 1 11 14 1 12 13 1 12 20 1 13 15 1 14 20 1 15 19 1 17 18 2 18 20 1', '20 20 C:15 11.32 -11.15 C:21 14.95 -6.27 C:19 19.79 -14.66 C:19 18.58 -12.56 C:21 13.73 -12.56 O 17.37 -16.06 O 17.37 -10.46 C:120 13.73 -8.36 C:127 13.73 -9.76 C:117 16.16 -8.36 C:60 12.53 -11.85 C:67 16.16 -12.56 O 16.16 -13.96 O 13.73 -11.15 C:176 17.37 -14.66 C:140 14.95 -7.67 C:156 16.16 -9.76 C:127 14.95 -10.46 C:34 18.58 -13.96 C:78 14.95 -11.86 1 11 1 2 16 1 3 19 1 4 19 1 5 20 1 6 15 2 7 17 1 8 9 2 8 16 1 9 18 1 10 16 2 10 17 1 11 14 1 12 13 1 12 20 1 13 15 1 14 20 1 15 19 1 17 18 2 18 20 1', 'C16H24O4', 280.169, 'C', 'ph86_2889', 3144, '', '', '2', 9, NULL, NULL),
(12176, '(-)-(1R,4R)-3-(3''-Furyl)Methyl-1-Hidroxy-2-p-Menthen-1,7-Diol (Acetate)', '', 'Terpenoids', 'Monoterpenoids', 'p-Menthanes', '[CH3:7002][C:7001](=O)O[CH2:7][C@:1]2(O)[CH:2]=[C:3]([CH2:3001][c:3002]1[cH:3003][cH:3004]o[cH:3005]1)[C@@H:4]([CH:8]([CH3:10])[CH3:9])[CH2:5][CH2:6]2', 'CC(=O)OC[C@]2(O)C=C(Cc1ccoc1)[C@@H](C(C)C)CC2', '[CH3:21][C:171](=O)O[CH2:72][C@:69]2(O)[CH:128]=[C:145]([CH2:32][c:123]1[cH:111][cH:143]o[cH:140]1)[C@@H:42]([CH:28]([CH3:21])[CH3:16])[CH2:18][CH2:31]2', '21 22 C:7002 15.67 -6.60 C:10 12.03 -15.69 C:9 14.46 -15.69 O 13.25 -6.59 O 12.03 -10.09 C:2 14.46 -11.49 C:3004 19.09 -12.42 C:3003 18.15 -13.46 C:3005 17.03 -11.49 C:5 12.03 -12.89 C:6 12.03 -11.49 C:7 13.25 -9.39 C:3001 15.67 -13.59 O 14.46 -8.69 O 18.40 -11.21 C:7001 14.46 -7.29 C:3 14.46 -12.89 C:3002 16.89 -12.89 C:8 13.25 -14.99 C:4 13.25 -13.59 C:1 13.25 -10.79 1 16 1 2 19 1 3 19 1 4 16 2 21 5 -1 6 17 2 6 21 1 7 8 2 7 15 1 8 18 1 9 15 1 9 18 2 10 11 1 10 20 1 11 21 1 12 14 1 21 12 -2 13 17 1 13 18 1 14 16 1 17 20 1 20 19 -1', '21 22 C 15.67 -6.60 C 12.03 -15.69 C 14.46 -15.69 O 13.25 -6.59 O 12.03 -10.09 C 14.46 -11.49 C 19.09 -12.42 C 18.15 -13.46 C 17.03 -11.49 C 12.03 -12.89 C 12.03 -11.49 C 13.25 -9.39 C 15.67 -13.59 O 14.46 -8.69 O 18.40 -11.21 C 14.46 -7.29 C 14.46 -12.89 C 16.89 -12.89 C 13.25 -14.99 C 13.25 -13.59 C 13.25 -10.79 1 16 1 2 19 1 3 19 1 4 16 2 21 5 -1 6 17 2 6 21 1 7 8 2 7 15 1 8 18 1 9 15 1 9 18 2 10 11 1 10 20 1 11 21 1 12 14 1 21 12 -2 13 17 1 13 18 1 14 16 1 17 20 1 20 19 -1', '21 22 C:21 15.67 -6.60 C:21 12.03 -15.69 C:16 14.46 -15.69 O 13.25 -6.59 O 12.03 -10.09 C:128 14.46 -11.49 C:143 19.09 -12.42 C:111 18.15 -13.46 C:140 17.03 -11.49 C:18 12.03 -12.89 C:31 12.03 -11.49 C:72 13.25 -9.39 C:32 15.67 -13.59 O 14.46 -8.69 O 18.40 -11.21 C:171 14.46 -7.29 C:145 14.46 -12.89 C:123 16.89 -12.89 C:28 13.25 -14.99 C:42 13.25 -13.59 C:69 13.25 -10.79 1 16 1 2 19 1 3 19 1 4 16 2 21 5 -1 6 17 2 6 21 1 7 8 2 7 15 1 8 18 1 9 15 1 9 18 2 10 11 1 10 20 1 11 21 1 12 14 1 21 12 -2 13 17 1 13 18 1 14 16 1 17 20 1 20 19 -1', 'C17H24O4', 292.18, 'B', 'hca85_39_8', 3145, '', '', '2', 9, NULL, NULL),
(12177, '(-)-(1S,4R)-3-(3''-Furyl)Methyl-1-Hidroxy-2-p-Menthen-1,7-Diol (Acetate)', '', 'Terpenoids', 'Monoterpenoids', 'p-Menthanes', '[CH3:7002][C:7001](=O)O[CH2:7][C@@:1]2(O)[CH:2]=[C:3]([CH2:3001][c:3002]1[cH:3003][cH:3004]o[cH:3005]1)[C@@H:4]([CH:8]([CH3:10])[CH3:9])[CH2:5][CH2:6]2', 'CC(=O)OC[C@@]2(O)C=C(Cc1ccoc1)[C@@H](C(C)C)CC2', '[CH3:21][C:171](=O)O[CH2:70][C@@:70]2(O)[CH:129]=[C:143]([CH2:32][c:123]1[cH:112][cH:143]o[cH:140]1)[C@@H:42]([CH:28]([CH3:21])[CH3:17])[CH2:19][CH2:31]2', '21 22 C:7002 15.67 -6.60 C:10 12.03 -15.69 C:9 14.46 -15.69 O 13.25 -6.59 O 12.03 -10.09 C:2 14.46 -11.49 C:3004 19.09 -12.42 C:3003 18.15 -13.46 C:3005 17.03 -11.49 C:5 12.03 -12.89 C:6 12.03 -11.49 C:7 13.25 -9.39 C:3001 15.67 -13.59 O 14.46 -8.69 O 18.40 -11.21 C:7001 14.46 -7.29 C:3 14.46 -12.89 C:3002 16.89 -12.89 C:8 13.25 -14.99 C:4 13.25 -13.59 C:1 13.25 -10.79 1 16 1 2 19 1 3 19 1 4 16 2 21 5 -2 6 17 2 6 21 1 7 8 2 7 15 1 8 18 1 9 15 1 9 18 2 10 11 1 10 20 1 11 21 1 12 14 1 21 12 -1 13 17 1 13 18 1 14 16 1 17 20 1 20 19 -1', '21 22 C 15.67 -6.60 C 12.03 -15.69 C 14.46 -15.69 O 13.25 -6.59 O 12.03 -10.09 C 14.46 -11.49 C 19.09 -12.42 C 18.15 -13.46 C 17.03 -11.49 C 12.03 -12.89 C 12.03 -11.49 C 13.25 -9.39 C 15.67 -13.59 O 14.46 -8.69 O 18.40 -11.21 C 14.46 -7.29 C 14.46 -12.89 C 16.89 -12.89 C 13.25 -14.99 C 13.25 -13.59 C 13.25 -10.79 1 16 1 2 19 1 3 19 1 4 16 2 21 5 -2 6 17 2 6 21 1 7 8 2 7 15 1 8 18 1 9 15 1 9 18 2 10 11 1 10 20 1 11 21 1 12 14 1 21 12 -1 13 17 1 13 18 1 14 16 1 17 20 1 20 19 -1', '21 22 C:21 15.67 -6.60 C:21 12.03 -15.69 C:17 14.46 -15.69 O 13.25 -6.59 O 12.03 -10.09 C:129 14.46 -11.49 C:143 19.09 -12.42 C:112 18.15 -13.46 C:140 17.03 -11.49 C:19 12.03 -12.89 C:31 12.03 -11.49 C:70 13.25 -9.39 C:32 15.67 -13.59 O 14.46 -8.69 O 18.40 -11.21 C:171 14.46 -7.29 C:143 14.46 -12.89 C:123 16.89 -12.89 C:28 13.25 -14.99 C:42 13.25 -13.59 C:70 13.25 -10.79 1 16 1 2 19 1 3 19 1 4 16 2 21 5 -2 6 17 2 6 21 1 7 8 2 7 15 1 8 18 1 9 15 1 9 18 2 10 11 1 10 20 1 11 21 1 12 14 1 21 12 -1 13 17 1 13 18 1 14 16 1 17 20 1 20 19 -1', 'C17H24O4', 292.18, 'B', 'hca85_39_8', 3145, '', '', '2', 9, NULL, NULL),
(12178, '8,9-Dihydroxy-10-Isobutyryloxy-6-methoxithymol', '', 'Terpenoids', 'Monoterpenoids', 'p-Menthanes', '[CH3:2001]O[c:2]1[cH:3][c:4]([C:8](O)([CH2:10]O)[CH2:9]O[C:9001](=O)[CH:9002]([CH3:9201])[CH3:9003])[c:5](O)[cH:6][c:1]1[CH3:7]', 'COc1cc(C(O)(CO)COC(=O)C(C)C)c(O)cc1C', '[CH3:56]O[c:151]1[cH:109][c:120]([C:79](O)([CH2:66]O)[CH2:67]O[C:179](=O)[CH:34]([CH3:19])[CH3:19])[c:150](O)[cH:120][c:130]1[CH3:16]', '21 21 C:2001 18.57 -7.97 C:7 14.93 -5.87 C:9201 16.14 -16.37 C:9003 18.57 -16.37 O 18.57 -13.56 O 12.51 -11.46 O 12.51 -10.06 O 16.14 -10.78 C:6 13.71 -7.97 C:3 16.14 -9.37 C:10 13.71 -12.16 C:9 16.14 -12.16 O 17.36 -7.27 O 16.14 -13.55 C:9001 17.36 -14.26 C:1 14.93 -7.27 C:5 13.71 -9.37 C:2 16.14 -7.97 C:4 14.93 -10.07 C:9002 17.36 -15.66 C:8 14.93 -11.47 1 13 1 2 16 1 3 20 1 4 20 1 5 15 2 6 11 1 7 17 1 8 21 1 9 16 2 9 17 1 10 18 2 10 19 1 11 21 1 12 14 1 12 21 1 13 18 1 14 15 1 15 20 1 16 18 1 17 19 2 19 21 1', '21 21 C 18.57 -7.97 C 14.93 -5.87 C 16.14 -16.37 C 18.57 -16.37 O 18.57 -13.56 O 12.51 -11.46 O 12.51 -10.06 O 16.14 -10.78 C 13.71 -7.97 C 16.14 -9.37 C 13.71 -12.16 C 16.14 -12.16 O 17.36 -7.27 O 16.14 -13.55 C 17.36 -14.26 C 14.93 -7.27 C 13.71 -9.37 C 16.14 -7.97 C 14.93 -10.07 C 17.36 -15.66 C 14.93 -11.47 1 13 1 2 16 1 3 20 1 4 20 1 5 15 2 6 11 1 7 17 1 8 21 1 9 16 2 9 17 1 10 18 2 10 19 1 11 21 1 12 14 1 12 21 1 13 18 1 14 15 1 15 20 1 16 18 1 17 19 2 19 21 1', '21 21 C:56 18.57 -7.97 C:16 14.93 -5.87 C:19 16.14 -16.37 C:19 18.57 -16.37 O 18.57 -13.56 O 12.51 -11.46 O 12.51 -10.06 O 16.14 -10.78 C:120 13.71 -7.97 C:109 16.14 -9.37 C:66 13.71 -12.16 C:67 16.14 -12.16 O 17.36 -7.27 O 16.14 -13.55 C:179 17.36 -14.26 C:130 14.93 -7.27 C:150 13.71 -9.37 C:151 16.14 -7.97 C:120 14.93 -10.07 C:34 17.36 -15.66 C:79 14.93 -11.47 1 13 1 2 16 1 3 20 1 4 20 1 5 15 2 6 11 1 7 17 1 8 21 1 9 16 2 9 17 1 10 18 2 10 19 1 11 21 1 12 14 1 12 21 1 13 18 1 14 15 1 15 20 1 16 18 1 17 19 2 19 21 1', 'C15H22O6', 298.157, 'C', 'ph86_2889_1', 3144, '', '', '2', 9, NULL, NULL),
(12179, '10-Acetoxy-8,9-Dehydro-6-Methoxy Thymolisobutyrate', '', 'Terpenoids', 'Monoterpenoids', 'p-Menthanes', '[CH2:9]=[C:8]([CH2:10]O[C:10001]([CH3:10002])=O)[c:4]1[cH:5][c:6](O[CH3:6001])[c:1]([CH3:7])[cH:2][c:3]1O[C:3001](=O)[CH:3002]([CH3:3201])[CH3:3003]', 'C=C(COC(C)=O)c1cc(OC)c(C)cc1OC(=O)C(C)C', '[CH2:117]=[C:146]([CH2:66]O[C:170]([CH3:21])=O)[c:127]1[cH:111][c:146](O[CH3:56])[c:122]([CH3:16])[cH:124][c:140]1O[C:175](=O)[CH:34]([CH3:19])[CH3:19]', '22 22 C:9 16.18 -13.60 C:6001 12.54 -7.30 C:10002 10.12 -12.90 C:7 14.97 -7.30 C:3201 19.86 -12.83 C:3003 21.04 -10.70 O 11.32 -15.00 O 18.62 -9.35 C:2 16.18 -9.42 C:5 13.76 -10.79 C:10 13.76 -13.60 O 12.54 -8.71 O 12.54 -12.90 O 17.41 -11.47 C:10001 11.32 -13.60 C:8 14.97 -12.90 C:3001 18.62 -10.75 C:1 14.97 -8.71 C:6 13.76 -9.42 C:3 16.18 -10.79 C:4 14.97 -11.49 C:3002 19.86 -11.43 1 16 2 2 12 1 3 15 1 4 18 1 5 22 1 6 22 1 7 15 2 8 17 2 9 18 2 9 20 1 10 19 2 10 21 1 11 13 1 11 16 1 12 19 1 13 15 1 14 17 1 14 20 1 16 21 1 17 22 1 18 19 1 20 21 2', '22 22 C 16.18 -13.60 C 12.54 -7.30 C 10.12 -12.90 C 14.97 -7.30 C 19.86 -12.83 C 21.04 -10.70 O 11.32 -15.00 O 18.62 -9.35 C 16.18 -9.42 C 13.76 -10.79 C 13.76 -13.60 O 12.54 -8.71 O 12.54 -12.90 O 17.41 -11.47 C 11.32 -13.60 C 14.97 -12.90 C 18.62 -10.75 C 14.97 -8.71 C 13.76 -9.42 C 16.18 -10.79 C 14.97 -11.49 C 19.86 -11.43 1 16 2 2 12 1 3 15 1 4 18 1 5 22 1 6 22 1 7 15 2 8 17 2 9 18 2 9 20 1 10 19 2 10 21 1 11 13 1 11 16 1 12 19 1 13 15 1 14 17 1 14 20 1 16 21 1 17 22 1 18 19 1 20 21 2', '22 22 C:117 16.18 -13.60 C:56 12.54 -7.30 C:21 10.12 -12.90 C:16 14.97 -7.30 C:19 19.86 -12.83 C:19 21.04 -10.70 O 11.32 -15.00 O 18.62 -9.35 C:124 16.18 -9.42 C:111 13.76 -10.79 C:66 13.76 -13.60 O 12.54 -8.71 O 12.54 -12.90 O 17.41 -11.47 C:170 11.32 -13.60 C:146 14.97 -12.90 C:175 18.62 -10.75 C:122 14.97 -8.71 C:146 13.76 -9.42 C:140 16.18 -10.79 C:127 14.97 -11.49 C:34 19.86 -11.43 1 16 2 2 12 1 3 15 1 4 18 1 5 22 1 6 22 1 7 15 2 8 17 2 9 18 2 9 20 1 10 19 2 10 21 1 11 13 1 11 16 1 12 19 1 13 15 1 14 17 1 14 20 1 16 21 1 17 22 1 18 19 1 20 21 2', 'C17H22O5', 306.179, 'C', 'ph86_2889_1', 3144, '', '', '2', 9, NULL, NULL),
(12180, 'Paeonilactone C', '', 'Terpenoids', 'Monoterpenoids', 'p-Menthanes', '[CH3:7][C@:1]3(O)[CH2:2][CH:3]2O[C:9](=O)[C@H:8]([CH2:10]O[C:10001](=O)[c:10002]1[cH:10003][cH:10004][cH:10005][cH:10006][cH:10007]1)[CH:4]2[CH2:5][C:6]3=O', 'C[C@]3(O)CC2OC(=O)[C@H](COC(=O)c1ccccc1)C2CC3=O', '[CH3:28][C@:74]3(O)[CH2:42][CH:73]2O[C:174](=O)[C@H:43]([CH2:61]O[C:166](=O)[c:134]1[cH:130][cH:129][cH:133][cH:129][cH:130]1)[CH:39]2[CH2:36][C:210]3=O', '23 25 C:7 18.70 -6.92 O 15.46 -15.41 O 20.36 -13.67 O 15.55 -8.16 O 17.33 -6.92 C:10005 10.92 -13.21 C:10004 11.35 -14.54 C:10006 11.86 -12.17 C:10003 12.72 -14.83 C:10007 13.23 -12.46 C:10 17.33 -13.35 C:5 16.76 -10.24 C:2 19.18 -8.84 O 15.96 -13.05 O 20.23 -11.17 C:10001 15.03 -14.09 C:9 19.66 -12.46 C:6 16.76 -8.84 C:10002 13.66 -13.79 C:3 19.18 -10.24 C:8 18.27 -12.31 C:4 17.98 -10.94 C:1 17.98 -8.16 23 1 -2 2 16 2 3 17 2 4 18 2 23 5 -1 6 7 1 6 8 2 7 9 2 8 10 1 9 19 1 10 19 2 11 14 1 21 11 -2 12 18 1 12 22 1 13 20 1 13 23 1 14 16 1 15 17 1 15 20 1 16 19 1 17 21 1 18 23 1 20 22 1 21 22 1', '23 25 C 18.70 -6.92 O 15.46 -15.41 O 20.36 -13.67 O 15.55 -8.16 O 17.33 -6.92 C 10.92 -13.21 C 11.35 -14.54 C 11.86 -12.17 C 12.72 -14.83 C 13.23 -12.46 C 17.33 -13.35 C 16.76 -10.24 C 19.18 -8.84 O 15.96 -13.05 O 20.23 -11.17 C 15.03 -14.09 C 19.66 -12.46 C 16.76 -8.84 C 13.66 -13.79 C 19.18 -10.24 C 18.27 -12.31 C 17.98 -10.94 C 17.98 -8.16 23 1 -2 2 16 2 3 17 2 4 18 2 23 5 -1 6 7 1 6 8 2 7 9 2 8 10 1 9 19 1 10 19 2 11 14 1 21 11 -2 12 18 1 12 22 1 13 20 1 13 23 1 14 16 1 15 17 1 15 20 1 16 19 1 17 21 1 18 23 1 20 22 1 21 22 1', '23 25 C:28 18.70 -6.92 O 15.46 -15.41 O 20.36 -13.67 O 15.55 -8.16 O 17.33 -6.92 C:133 10.92 -13.21 C:129 11.35 -14.54 C:129 11.86 -12.17 C:130 12.72 -14.83 C:130 13.23 -12.46 C:61 17.33 -13.35 C:36 16.76 -10.24 C:42 19.18 -8.84 O 15.96 -13.05 O 20.23 -11.17 C:166 15.03 -14.09 C:174 19.66 -12.46 C:210 16.76 -8.84 C:134 13.66 -13.79 C:73 19.18 -10.24 C:43 18.27 -12.31 C:39 17.98 -10.94 C:74 17.98 -8.16 23 1 -2 2 16 2 3 17 2 4 18 2 23 5 -1 6 7 1 6 8 2 7 9 2 8 10 1 9 19 1 10 19 2 11 14 1 21 11 -2 12 18 1 12 22 1 13 20 1 13 23 1 14 16 1 15 17 1 15 20 1 16 19 1 17 21 1 18 23 1 20 22 1 21 22 1', 'C17H18O6', 318.178, 'C', 'ttl85_3699', 3142, '', '', '2', 9, NULL, NULL),
(12181, '10-Acetoxy-8,10-Dehydro-9-Isobutyryloxy-6-methoxithymol', '', 'Terpenoids', 'Monoterpenoids', 'p-Menthanes', '[CH3:2001]O[c:2]1[cH:3][c:4]([C:8](=[CH:9]O[C:9001]([CH3:9002])=O)[CH2:10]O[C:10001](=O)[CH:10002]([CH3:10004])[CH3:10003])[c:5](O)[cH:6][c:1]1[CH3:7]', 'COc1cc(C(=COC(C)=O)COC(=O)C(C)C)c(O)cc1C', '[CH3:56]O[c:155]1[cH:111][c:128]([C:131](=[CH:137]O[C:167]([CH3:21])=O)[CH2:60]O[C:9999](=O)[CH:34]([CH3:19])[CH3:19])[c:141](O)[cH:125][c:127]1[CH3:16]', '23 23 C:2001 20.43 -8.36 C:9002 19.21 -16.06 C:7 16.78 -6.26 C:10004 11.93 -10.42 C:10003 10.71 -12.51 O 20.43 -13.93 O 13.13 -13.93 O 14.36 -10.42 C:9 17.99 -12.55 C:6 15.56 -8.36 C:3 17.99 -9.76 C:10 15.56 -12.51 O 19.21 -7.66 O 17.99 -13.93 O 14.36 -11.82 C:9001 19.21 -14.66 C:10001 13.13 -12.51 C:8 16.78 -11.82 C:1 16.78 -7.66 C:5 15.56 -9.76 C:2 17.99 -8.36 C:4 16.78 -10.42 C:10002 11.93 -11.82 1 13 1 2 16 1 3 19 1 4 23 1 5 23 1 6 16 2 7 17 2 8 20 1 9 14 1 9 18 2 10 19 2 10 20 1 11 21 2 11 22 1 12 15 1 12 18 1 13 21 1 14 16 1 15 17 1 17 23 1 18 22 1 19 21 1 20 22 2', '23 23 C 20.43 -8.36 C 19.21 -16.06 C 16.78 -6.26 C 11.93 -10.42 C 10.71 -12.51 O 20.43 -13.93 O 13.13 -13.93 O 14.36 -10.42 C 17.99 -12.55 C 15.56 -8.36 C 17.99 -9.76 C 15.56 -12.51 O 19.21 -7.66 O 17.99 -13.93 O 14.36 -11.82 C 19.21 -14.66 C 13.13 -12.51 C 16.78 -11.82 C 16.78 -7.66 C 15.56 -9.76 C 17.99 -8.36 C 16.78 -10.42 C 11.93 -11.82 1 13 1 2 16 1 3 19 1 4 23 1 5 23 1 6 16 2 7 17 2 8 20 1 9 14 1 9 18 2 10 19 2 10 20 1 11 21 2 11 22 1 12 15 1 12 18 1 13 21 1 14 16 1 15 17 1 17 23 1 18 22 1 19 21 1 20 22 2', '23 23 C:56 20.43 -8.36 C:21 19.21 -16.06 C:16 16.78 -6.26 C:19 11.93 -10.42 C:19 10.71 -12.51 O 20.43 -13.93 O 13.13 -13.93 O 14.36 -10.42 C:137 17.99 -12.55 C:125 15.56 -8.36 C:111 17.99 -9.76 C:60 15.56 -12.51 O 19.21 -7.66 O 17.99 -13.93 O 14.36 -11.82 C:167 19.21 -14.66 C 13.13 -12.51 C:131 16.78 -11.82 C:127 16.78 -7.66 C:141 15.56 -9.76 C:155 17.99 -8.36 C:128 16.78 -10.42 C:34 11.93 -11.82 1 13 1 2 16 1 3 19 1 4 23 1 5 23 1 6 16 2 7 17 2 8 20 1 9 14 1 9 18 2 10 19 2 10 20 1 11 21 2 11 22 1 12 15 1 12 18 1 13 21 1 14 16 1 15 17 1 17 23 1 18 22 1 19 21 1 20 22 2', 'C17H22O6', 322.178, 'C', 'ph86_2889_1', 3144, '', '', '2', 9, NULL, NULL),
(12182, 'Schizonepetoside A', '', 'Terpenoids', 'Monoterpenoids', 'p-Menthanes', '[CH3:9][C:8](=[CH:10]O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[CH:4]2[CH2:5][CH2:6][C@H:1]([CH3:7])[CH2:2][C:3]2=O', 'CC(=CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2CC[C@H](C)CC2=O', '[CH3:12][C:114](=[CH:142]O[C@@H:105]1O[C@H:78]([CH2:62]O)[C@@H:71](O)[C@H:79](O)[C@H:75]1O)[CH:54]2[CH2:31][CH2:34][C@H:35]([CH3:22])[CH2:51][C:210]2=O', '23 24 C:9 18.61 -11.51 C:7 17.40 -5.23 O 19.82 -9.41 O 11.32 -11.50 O 13.74 -17.09 O 11.32 -15.70 O 16.16 -15.70 C:10 16.16 -11.51 C:106 11.32 -12.90 C:6 16.16 -7.32 C:5 16.16 -8.72 C:2 18.61 -7.32 O 16.17 -12.91 O 13.74 -12.90 C:8 17.40 -10.80 C:3 18.61 -8.72 C:1 17.40 -6.62 C:103 13.74 -15.70 C:104 12.53 -15.00 C:102 14.95 -15.00 C:105 12.53 -13.60 C:4 17.40 -9.41 C:101 14.95 -13.60 1 15 1 17 2 -2 3 16 2 4 9 1 18 5 -1 19 6 -2 20 7 -2 8 13 1 8 15 2 21 9 -1 10 11 1 10 17 1 11 22 1 12 16 1 12 17 1 23 13 -1 14 21 1 14 23 1 15 22 1 16 22 1 18 19 1 18 20 1 19 21 1 20 23 1', '23 24 C 18.61 -11.51 C 17.40 -5.23 O 19.82 -9.41 O 11.32 -11.50 O 13.74 -17.09 O 11.32 -15.70 O 16.16 -15.70 C 16.16 -11.51 C 11.32 -12.90 C 16.16 -7.32 C 16.16 -8.72 C 18.61 -7.32 O 16.17 -12.91 O 13.74 -12.90 C 17.40 -10.80 C 18.61 -8.72 C 17.40 -6.62 C 13.74 -15.70 C 12.53 -15.00 C 14.95 -15.00 C 12.53 -13.60 C 17.40 -9.41 C 14.95 -13.60 1 15 1 17 2 -2 3 16 2 4 9 1 18 5 -1 19 6 -2 20 7 -2 8 13 1 8 15 2 21 9 -1 10 11 1 10 17 1 11 22 1 12 16 1 12 17 1 23 13 -1 14 21 1 14 23 1 15 22 1 16 22 1 18 19 1 18 20 1 19 21 1 20 23 1', '23 24 C:12 18.61 -11.51 C:22 17.40 -5.23 O 19.82 -9.41 O 11.32 -11.50 O 13.74 -17.09 O 11.32 -15.70 O 16.16 -15.70 C:142 16.16 -11.51 C:62 11.32 -12.90 C:34 16.16 -7.32 C:31 16.16 -8.72 C:51 18.61 -7.32 O 16.17 -12.91 O 13.74 -12.90 C:114 17.40 -10.80 C:210 18.61 -8.72 C:35 17.40 -6.62 C:79 13.74 -15.70 C:71 12.53 -15.00 C:75 14.95 -15.00 C:78 12.53 -13.60 C:54 17.40 -9.41 C:105 14.95 -13.60 1 15 1 17 2 -2 3 16 2 4 9 1 18 5 -1 19 6 -2 20 7 -2 8 13 1 8 15 2 21 9 -1 10 11 1 10 17 1 11 22 1 12 16 1 12 17 1 23 13 -1 14 21 1 14 23 1 15 22 1 16 22 1 18 19 1 18 20 1 19 21 1 20 23 1', 'C16H26O7', 330.167, 'P', 'cpb86_3097_1', 3146, '', '', '2', 9, NULL, NULL),
(12183, 'Schizonepetoside C', '', 'Terpenoids', 'Monoterpenoids', 'p-Menthanes', '[CH3:9][C:8]([CH2:10]O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)=[C:4]2[CH2:5][CH2:6][C@H:1]([CH3:7])[CH2:2][C:3]2=O', 'CC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C2CC[C@H](C)CC2=O', '[CH3:19][C:138]([CH2:69]O[C@@H:103]1O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:75]1O)=[C:137]2[CH2:29][CH2:34][C@H:32]([CH3:22])[CH2:52][C:204]2=O', '23 24 C:9 19.20 -12.54 C:7 17.99 -6.25 O 20.41 -10.43 O 10.72 -10.41 O 10.72 -14.60 O 13.13 -16.02 O 15.57 -14.62 C:106 10.72 -11.81 C:5 16.77 -9.74 C:6 16.77 -8.34 C:10 16.77 -12.54 C:2 19.20 -8.34 O 15.57 -11.82 O 13.13 -11.81 C:8 17.99 -11.83 C:3 19.20 -9.74 C:4 17.99 -10.43 C:1 17.99 -7.64 C:105 11.94 -12.52 C:104 11.94 -13.91 C:103 13.13 -14.62 C:102 14.36 -13.92 C:101 14.36 -12.53 1 15 1 18 2 -2 3 16 2 4 8 1 20 5 -2 21 6 -1 22 7 -2 19 8 -1 9 10 1 9 17 1 10 18 1 11 13 1 11 15 1 12 16 1 12 18 1 23 13 -1 14 19 1 14 23 1 15 17 2 16 17 1 19 20 1 20 21 1 21 22 1 22 23 1', '23 24 C 19.20 -12.54 C 17.99 -6.25 O 20.41 -10.43 O 10.72 -10.41 O 10.72 -14.60 O 13.13 -16.02 O 15.57 -14.62 C 10.72 -11.81 C 16.77 -9.74 C 16.77 -8.34 C 16.77 -12.54 C 19.20 -8.34 O 15.57 -11.82 O 13.13 -11.81 C 17.99 -11.83 C 19.20 -9.74 C 17.99 -10.43 C 17.99 -7.64 C 11.94 -12.52 C 11.94 -13.91 C 13.13 -14.62 C 14.36 -13.92 C 14.36 -12.53 1 15 1 18 2 -2 3 16 2 4 8 1 20 5 -2 21 6 -1 22 7 -2 19 8 -1 9 10 1 9 17 1 10 18 1 11 13 1 11 15 1 12 16 1 12 18 1 23 13 -1 14 19 1 14 23 1 15 17 2 16 17 1 19 20 1 20 21 1 21 22 1 22 23 1', '23 24 C:19 19.20 -12.54 C:22 17.99 -6.25 O 20.41 -10.43 O 10.72 -10.41 O 10.72 -14.60 O 13.13 -16.02 O 15.57 -14.62 C:63 10.72 -11.81 C:29 16.77 -9.74 C:34 16.77 -8.34 C:69 16.77 -12.54 C:52 19.20 -8.34 O 15.57 -11.82 O 13.13 -11.81 C:138 17.99 -11.83 C:204 19.20 -9.74 C:137 17.99 -10.43 C:32 17.99 -7.64 C:79 11.94 -12.52 C:72 11.94 -13.91 C:79 13.13 -14.62 C:75 14.36 -13.92 C:103 14.36 -12.53 1 15 1 18 2 -2 3 16 2 4 8 1 20 5 -2 21 6 -1 22 7 -2 19 8 -1 9 10 1 9 17 1 10 18 1 11 13 1 11 15 1 12 16 1 12 18 1 23 13 -1 14 19 1 14 23 1 15 17 2 16 17 1 19 20 1 20 21 1 21 22 1 22 23 1', 'C16H26O7', 330.167, 'P', 'cpb86_3097_1', 3146, '', '', '2', 9, NULL, NULL),
(12184, 'α-Pinene', '', 'Terpenoids', 'Monoterpenoids', 'Pinanes', '[CH3:10][C:2]1=[CH:3][CH2:4][CH:5]2[CH2:6][CH:1]1[C:7]2([CH3:8])[CH3:9]', 'CC1=CCC2CC1C2(C)C', '[CH3:21][C:144]1=[CH:116][CH2:32][CH:42]2[CH2:31][CH:47]1[C:38]2([CH3:27])[CH3:23]', '10 11 C:10 15.58 -8.94 C:8 14.70 -12.45 C:9 16.33 -11.41 C:3 16.87 -11.09 C:4 16.87 -12.60 C:6 14.27 -12.60 C:2 15.58 -10.34 C:5 15.58 -13.36 C:1 14.27 -11.09 C:7 15.58 -11.84 1 7 1 2 10 1 3 10 1 4 5 1 4 7 2 5 8 1 6 8 1 6 9 1 7 9 1 8 10 1 9 10 1', '10 11 C 15.58 -8.94 C 14.70 -12.45 C 16.33 -11.41 C 16.87 -11.09 C 16.87 -12.60 C 14.27 -12.60 C 15.58 -10.34 C 15.58 -13.36 C 14.27 -11.09 C 15.58 -11.84 1 7 1 2 10 1 3 10 1 4 5 1 4 7 2 5 8 1 6 8 1 6 9 1 7 9 1 8 10 1 9 10 1', '10 11 C:21 15.58 -8.94 C:27 14.70 -12.45 C:23 16.33 -11.41 C:116 16.87 -11.09 C:32 16.87 -12.60 C:31 14.27 -12.60 C:144 15.58 -10.34 C:42 15.58 -13.36 C:47 14.27 -11.09 C:38 15.58 -11.84 1 7 1 2 10 1 3 10 1 4 5 1 4 7 2 5 8 1 6 8 1 6 9 1 7 9 1 8 10 1 9 10 1', 'C10H16', 136.107, '', 'pnas70_288', 3136, '', '', '2', 12, NULL, NULL),
(12185, 'β-Pinene', '', 'Terpenoids', 'Monoterpenoids', 'Pinanes', '[CH2:10]=[C:2]1[CH2:3][CH2:4][CH:5]2[CH2:6][CH:1]1[C:7]2([CH3:8])[CH3:9]', 'C=C1CCC2CC1C2(C)C', '[CH2:106]=[C:151]1[CH2:24][CH2:24][CH:41]2[CH2:27][CH:52]1[C:41]2([CH3:26])[CH3:22]', '10 11 C:10 15.58 -8.94 C:8 14.70 -12.45 C:9 16.33 -11.41 C:3 16.87 -11.09 C:4 16.87 -12.60 C:6 14.27 -12.60 C:2 15.58 -10.34 C:5 15.58 -13.36 C:1 14.27 -11.09 C:7 15.58 -11.84 1 7 2 2 10 1 3 10 1 4 5 1 4 7 1 5 8 1 6 8 1 6 9 1 7 9 1 8 10 1 9 10 1', '10 11 C 15.58 -8.94 C 14.70 -12.45 C 16.33 -11.41 C 16.87 -11.09 C 16.87 -12.60 C 14.27 -12.60 C 15.58 -10.34 C 15.58 -13.36 C 14.27 -11.09 C 15.58 -11.84 1 7 2 2 10 1 3 10 1 4 5 1 4 7 1 5 8 1 6 8 1 6 9 1 7 9 1 8 10 1 9 10 1', '10 11 C:106 15.58 -8.94 C:26 14.70 -12.45 C:22 16.33 -11.41 C:24 16.87 -11.09 C:24 16.87 -12.60 C:27 14.27 -12.60 C:151 15.58 -10.34 C:41 15.58 -13.36 C:52 14.27 -11.09 C:41 15.58 -11.84 1 7 2 2 10 1 3 10 1 4 5 1 4 7 1 5 8 1 6 8 1 6 9 1 7 9 1 8 10 1 9 10 1', 'C10H16', 136.107, '', 'pnas70_288', 3136, '', '', '2', 12, NULL, NULL),
(12186, 'Chrysanthenone', '', 'Terpenoids', 'Monoterpenoids', 'Pinanes', '[CH3:10][C:2]1=[CH:3][CH2:4][C@@H:5]2[C:6](=O)[C@H:1]1[C:7]2([CH3:8])[CH3:9]', 'CC1=CC[C@@H]2C(=O)[C@H]1C2(C)C', '[CH3:23][C:139]1=[CH:118][CH2:33][C@@H:63]2[C:206](=O)[C@H:68]1[C:30]2([CH3:27])[CH3:15]', '11 12 C:10 16.20 -8.94 C:8 15.32 -12.46 C:9 16.95 -11.42 O 13.68 -13.30 C:3 17.49 -11.10 C:4 17.49 -12.61 C:2 16.20 -10.35 C:6 14.89 -12.61 C:5 16.20 -13.37 C:1 14.89 -11.10 C:7 16.20 -11.85 1 7 1 2 11 1 3 11 1 4 8 2 5 6 1 5 7 2 6 9 1 7 10 1 8 9 1 8 10 1 9 11 -2 10 11 -2', '11 12 C 16.20 -8.94 C 15.32 -12.46 C 16.95 -11.42 O 13.68 -13.30 C 17.49 -11.10 C 17.49 -12.61 C 16.20 -10.35 C 14.89 -12.61 C 16.20 -13.37 C 14.89 -11.10 C 16.20 -11.85 1 7 1 2 11 1 3 11 1 4 8 2 5 6 1 5 7 2 6 9 1 7 10 1 8 9 1 8 10 1 9 11 -2 10 11 -2', '11 12 C:23 16.20 -8.94 C:27 15.32 -12.46 C:15 16.95 -11.42 O 13.68 -13.30 C:118 17.49 -11.10 C:33 17.49 -12.61 C:139 16.20 -10.35 C:206 14.89 -12.61 C:63 16.20 -13.37 C:68 14.89 -11.10 C:30 16.20 -11.85 1 7 1 2 11 1 3 11 1 4 8 2 5 6 1 5 7 2 6 9 1 7 10 1 8 9 1 8 10 1 9 11 -2 10 11 -2', 'C10H14O', 150.106, 'C', 'tt78_2893_9', 3147, '', '', '2', 12, NULL, NULL),
(12187, 'Verbnone', '', 'Terpenoids', 'Monoterpenoids', 'Pinanes', '[CH3:10][C:2]1=[CH:3][C:4](=O)[CH:5]2[CH2:6][CH:1]1[C:7]2([CH3:8])[CH3:9]', 'CC1=CC(=O)C2CC1C2(C)C', '[CH3:22][C:170]1=[CH:121][C:203](=O)[CH:58]2[CH2:41][CH:50]1[C:54]2([CH3:26])[CH3:23]', '11 12 C:10 14.97 -8.94 C:8 14.09 -12.45 C:9 15.72 -11.41 O 17.47 -13.30 C:3 16.26 -11.09 C:6 13.66 -12.60 C:2 14.97 -10.34 C:4 16.26 -12.60 C:1 13.66 -11.09 C:5 14.97 -13.36 C:7 14.97 -11.84 1 7 1 2 11 1 3 11 1 4 8 2 5 7 2 5 8 1 6 9 1 6 10 1 7 9 1 8 10 1 9 11 1 10 11 1', '11 12 C 14.97 -8.94 C 14.09 -12.45 C 15.72 -11.41 O 17.47 -13.30 C 16.26 -11.09 C 13.66 -12.60 C 14.97 -10.34 C 16.26 -12.60 C 13.66 -11.09 C 14.97 -13.36 C 14.97 -11.84 1 7 1 2 11 1 3 11 1 4 8 2 5 7 2 5 8 1 6 9 1 6 10 1 7 9 1 8 10 1 9 11 1 10 11 1', '11 12 C:22 14.97 -8.94 C:26 14.09 -12.45 C:23 15.72 -11.41 O 17.47 -13.30 C:121 16.26 -11.09 C:41 13.66 -12.60 C:170 14.97 -10.34 C:203 16.26 -12.60 C:50 13.66 -11.09 C:58 14.97 -13.36 C:54 14.97 -11.84 1 7 1 2 11 1 3 11 1 4 8 2 5 7 2 5 8 1 6 9 1 6 10 1 7 9 1 8 10 1 9 11 1 10 11 1', 'C10H14O', 150.106, 'C', 'c13nmr72_387', 3148, '', '', '2', 12, 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
(12188, 'Cedronellone', '', 'Terpenoids', 'Monoterpenoids', 'Pinanes', '[CH3:8][C:7]4([CH3:9])[C@@H:5]5[CH2:4][C:3]1=[C:2]([CH2:10][CH2:110][C@:102]2(O1)[C:103](=O)[CH2:104][C@@H:105]3[CH2:106][C@H:101]2[C:107]3([CH3:108])[CH3:109])[C@H:1]4[CH2:6]5', 'CC4(C)[C@@H]5CC1=C(CC[C@]2(O1)C(=O)C[C@@H]3C[C@H]2C3(C)C)[C@H]4C5', '[CH3:22][C:40]4([CH3:27])[C@@H:40]5[CH2:33][C:143]1=[C:112]([CH2:22][CH2:27][C@:80]2(O1)[C:209](=O)[CH2:43][C@@H:38]3[CH2:27][C@H:45]2[C:38]3([CH3:21])[CH3:26])[C@H:44]4[CH2:32]5', '22 26 C:8 12.82 -13.55 C:9 14.49 -12.48 C:108 17.35 -8.28 C:109 17.93 -10.05 O 17.50 -12.13 C:10 13.72 -9.95 C:110 15.04 -9.25 C:104 18.75 -9.98 C:4 15.04 -13.70 C:6 12.38 -13.70 C:106 17.50 -7.82 O 16.25 -11.42 C:103 17.50 -10.70 C:3 15.04 -12.15 C:2 13.72 -11.39 C:5 13.72 -14.48 C:105 18.75 -8.53 C:1 12.38 -12.15 C:101 16.25 -8.53 C:7 13.72 -12.92 C:107 17.50 -9.25 C:102 16.25 -9.98 1 20 1 2 20 1 3 21 1 4 21 1 5 13 2 6 7 1 6 15 1 7 22 1 8 13 1 8 17 1 9 14 1 9 16 1 10 16 1 10 18 1 11 17 1 11 19 1 12 14 1 12 22 1 22 13 -1 14 15 2 15 18 1 16 20 -2 17 21 -1 18 20 -2 19 21 -1 22 19 -2', '22 26 C 12.82 -13.55 C 14.49 -12.48 C 17.35 -8.28 C 17.93 -10.05 O 17.50 -12.13 C 13.72 -9.95 C 15.04 -9.25 C 18.75 -9.98 C 15.04 -13.70 C 12.38 -13.70 C 17.50 -7.82 O 16.25 -11.42 C 17.50 -10.70 C 15.04 -12.15 C 13.72 -11.39 C 13.72 -14.48 C 18.75 -8.53 C 12.38 -12.15 C 16.25 -8.53 C 13.72 -12.92 C 17.50 -9.25 C 16.25 -9.98 1 20 1 2 20 1 3 21 1 4 21 1 5 13 2 6 7 1 6 15 1 7 22 1 8 13 1 8 17 1 9 14 1 9 16 1 10 16 1 10 18 1 11 17 1 11 19 1 12 14 1 12 22 1 22 13 -1 14 15 2 15 18 1 16 20 -2 17 21 -1 18 20 -2 19 21 -1 22 19 -2', '22 26 C:22 12.82 -13.55 C:27 14.49 -12.48 C:21 17.35 -8.28 C:26 17.93 -10.05 O 17.50 -12.13 C:22 13.72 -9.95 C:27 15.04 -9.25 C:43 18.75 -9.98 C:33 15.04 -13.70 C:32 12.38 -13.70 C:27 17.50 -7.82 O 16.25 -11.42 C:209 17.50 -10.70 C:143 15.04 -12.15 C:112 13.72 -11.39 C:40 13.72 -14.48 C:38 18.75 -8.53 C:44 12.38 -12.15 C:45 16.25 -8.53 C:40 13.72 -12.92 C:38 17.50 -9.25 C:80 16.25 -9.98 1 20 1 2 20 1 3 21 1 4 21 1 5 13 2 6 7 1 6 15 1 7 22 1 8 13 1 8 17 1 9 14 1 9 16 1 10 16 1 10 18 1 11 17 1 11 19 1 12 14 1 12 22 1 22 13 -1 14 15 2 15 18 1 16 20 -2 17 21 -1 18 20 -2 19 21 -1 22 19 -2', 'C20H28O2', 300.213, 'C', 'ph87_3351_3', 3149, '', '', '2', 12, NULL, NULL),
(12189, 'Camphene', '', 'Terpenoids', 'Monoterpenoids', 'Camphanes', '[CH2:3001]=[C:3]2[CH:4]1[CH2:5][CH2:6][CH:1]([CH2:7]1)[C:2]2([CH3:2001])[CH3:201]', 'C=C2C1CCC(C1)C2(C)C', '[CH2:99]=[C:166]2[CH:47]1[CH2:29][CH2:24][CH:48]([CH2:37]1)[C:42]2([CH3:29])[CH3:26]', '10 11 C:3001 17.29 -12.77 C:2001 16.78 -9.50 C:201 17.47 -10.72 C:5 13.66 -12.08 C:6 13.66 -10.72 C:7 15.31 -11.42 C:3 16.07 -12.08 C:4 14.86 -12.77 C:1 14.86 -10.02 C:2 16.07 -10.72 1 7 2 2 10 1 3 10 1 4 5 1 4 8 1 5 9 1 6 8 1 6 9 1 7 8 1 7 10 1 9 10 1', '10 11 C 17.29 -12.77 C 16.78 -9.50 C 17.47 -10.72 C 13.66 -12.08 C 13.66 -10.72 C 15.31 -11.42 C 16.07 -12.08 C 14.86 -12.77 C 14.86 -10.02 C 16.07 -10.72 1 7 2 2 10 1 3 10 1 4 5 1 4 8 1 5 9 1 6 8 1 6 9 1 7 8 1 7 10 1 9 10 1', '10 11 C:99 17.29 -12.77 C:29 16.78 -9.50 C:26 17.47 -10.72 C:29 13.66 -12.08 C:24 13.66 -10.72 C:37 15.31 -11.42 C:166 16.07 -12.08 C:47 14.86 -12.77 C:48 14.86 -10.02 C:42 16.07 -10.72 1 7 2 2 10 1 3 10 1 4 5 1 4 8 1 5 9 1 6 8 1 6 9 1 7 8 1 7 10 1 9 10 1', 'C10H16', 136.107, 'C', 'c13nmr72_393', 3150, '', '', '2', 12, NULL, NULL),
(12190, 'Camphor', '', 'Terpenoids', 'Monoterpenoids', 'Camphanes', '[CH3:8][C:7]1([CH3:9])[C@@H:4]2[CH2:5][CH2:6][C@:1]1([CH3:10])[C:2](=O)[CH2:3]2', 'CC1(C)[C@@H]2CC[C@]1(C)C(=O)C2', '[CH3:20][C:47]1([CH3:20])[C@@H:44]2[CH2:27][CH2:30][C@:57]1([CH3:10])[C:215](=O)[CH2:43]2', '11 12 C:8 16.41 -8.98 C:9 14.19 -9.27 C:10 15.78 -13.29 O 17.90 -13.59 C:5 14.20 -11.52 C:6 14.20 -12.66 C:3 16.93 -11.41 C:2 16.93 -12.58 C:4 15.75 -11.08 C:7 15.41 -9.94 C:1 15.41 -12.17 1 10 1 2 10 1 11 3 -2 4 8 2 5 6 1 5 9 1 6 11 1 7 8 1 7 9 1 8 11 1 9 10 -1 10 11 1', '11 12 C 16.41 -8.98 C 14.19 -9.27 C 15.78 -13.29 O 17.90 -13.59 C 14.20 -11.52 C 14.20 -12.66 C 16.93 -11.41 C 16.93 -12.58 C 15.75 -11.08 C 15.41 -9.94 C 15.41 -12.17 1 10 1 2 10 1 11 3 -2 4 8 2 5 6 1 5 9 1 6 11 1 7 8 1 7 9 1 8 11 1 9 10 -1 10 11 1', '11 12 C:20 16.41 -8.98 C:20 14.19 -9.27 C:10 15.78 -13.29 O 17.90 -13.59 C:27 14.20 -11.52 C:30 14.20 -12.66 C:43 16.93 -11.41 C:215 16.93 -12.58 C:44 15.75 -11.08 C:47 15.41 -9.94 C:57 15.41 -12.17 1 10 1 2 10 1 11 3 -2 4 8 2 5 6 1 5 9 1 6 11 1 7 8 1 7 9 1 8 11 1 9 10 -1 10 11 1', 'C10H16O', 152.106, 'C', 'jcscc69_1433', 3151, '', '', '2', 12, NULL, NULL),
(12191, 'Angelicoidenol', '', 'Terpenoids', 'Monoterpenoids', 'Camphanes', '[CH3:9][C:7]1([CH3:8])[C@H:1]2[CH2:2][C@@H:3](O)[C@@:4]1([CH3:10])[CH2:5][C@@H:6]2O', 'CC1(C)[C@H]2C[C@@H](O)[C@@]1(C)C[C@@H]2O', '[CH3:22][C:48]1([CH3:20])[C@H:54]2[CH2:37][C@@H:75](O)[C@@:51]1([CH3:14])[CH2:40][C@@H:75]2O', '12 13 C:9 14.01 -9.08 C:8 16.19 -8.80 C:10 16.54 -9.91 O 13.17 -13.54 O 17.95 -10.57 C:2 16.70 -12.35 C:5 14.01 -11.30 C:6 14.01 -12.43 C:3 16.70 -11.19 C:1 15.20 -11.95 C:7 15.20 -9.75 C:4 15.54 -10.87 1 11 1 2 11 1 12 3 -2 8 4 -1 9 5 -2 6 9 1 6 10 1 7 8 1 7 12 1 8 10 1 9 12 1 10 11 -1 11 12 1', '12 13 C 14.01 -9.08 C 16.19 -8.80 C 16.54 -9.91 O 13.17 -13.54 O 17.95 -10.57 C 16.70 -12.35 C 14.01 -11.30 C 14.01 -12.43 C 16.70 -11.19 C 15.20 -11.95 C 15.20 -9.75 C 15.54 -10.87 1 11 1 2 11 1 12 3 -2 8 4 -1 9 5 -2 6 9 1 6 10 1 7 8 1 7 12 1 8 10 1 9 12 1 10 11 -1 11 12 1', '12 13 C:22 14.01 -9.08 C:20 16.19 -8.80 C:14 16.54 -9.91 O 13.17 -13.54 O 17.95 -10.57 C:37 16.70 -12.35 C:40 14.01 -11.30 C:75 14.01 -12.43 C:75 16.70 -11.19 C:54 15.20 -11.95 C:48 15.20 -9.75 C:51 15.54 -10.87 1 11 1 2 11 1 12 3 -2 8 4 -1 9 5 -2 6 9 1 6 10 1 7 8 1 7 12 1 8 10 1 9 12 1 10 11 -1 11 12 1', 'C10H18O2', 170.106, 'P', 'ph83_774_6', 3152, '', '', '2', 12, NULL, NULL),
(12192, 'Shionoside B', '', 'Terpenoids', 'Monoterpenoids', 'Camphanes', '[CH3:206][C@H:205]4O[C@@H:201](O[CH2:106][C@H:105]3O[C@@H:101](O[CH2:10][C@@H:2]2[C@H:1]1[CH2:6][CH2:5][C@@H:4]([CH2:7]1)[C@:3]2([CH3:8])[CH3:9])[C@H:102](O)[C@@H:103](O)[C@@H:104]3O)[C@H:202](O)[C@@H:203](O)[C@@H:204]4O', 'C[C@H]4O[C@@H](OC[C@H]3O[C@@H](OC[C@@H]2[C@H]1CC[C@@H](C1)[C@]2(C)C)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]4O', '[CH3:21][C@H:70]4O[C@@H:103](O[CH2:69][C@H:77]3O[C@@H:105](O[CH2:68][C@@H:50]2[C@H:41]1[CH2:21][CH2:25][C@@H:50]([CH2:37]1)[C@:37]2([CH3:33])[CH3:21])[C@H:75](O)[C@@H:79](O)[C@@H:72]3O)[C@H:72](O)[C@@H:73](O)[C@@H:74]4O', '32 35 C:206 10.47 -15.52 C:8 17.91 -4.27 C:9 18.27 -6.11 O 11.61 -18.08 O 14.39 -18.38 O 20.72 -11.75 O 19.06 -14.03 O 16.04 -16.12 O 19.57 -9.20 C:6 14.39 -6.62 C:5 14.39 -5.50 C:106 16.30 -13.72 C:10 17.63 -7.81 C:7 15.56 -3.92 O 14.91 -13.56 O 16.81 -8.93 O 12.70 -14.54 O 16.56 -11.32 C:205 11.86 -15.67 C:1 15.56 -6.15 C:4 15.89 -5.06 C:204 12.44 -16.94 C:203 13.83 -17.09 C:103 19.32 -11.61 C:104 18.50 -12.75 C:202 14.66 -15.97 C:102 18.75 -10.34 C:105 17.12 -12.60 C:201 14.09 -14.69 C:101 17.37 -10.20 C:2 17.07 -6.55 C:3 17.07 -5.39 19 1 -1 32 2 -1 32 3 -2 22 4 -2 23 5 -1 24 6 -1 25 7 -2 26 8 -2 27 9 -2 10 11 1 10 20 1 11 21 1 12 15 1 28 12 -1 13 16 1 31 13 -2 20 14 -1 21 14 -1 29 15 -1 30 16 -1 17 19 1 17 29 1 18 28 1 18 30 1 19 22 1 20 31 1 21 32 1 22 23 1 23 26 1 24 25 1 24 27 1 25 28 1 26 29 1 27 30 1 31 32 1', '32 35 C 10.47 -15.52 C 17.91 -4.27 C 18.27 -6.11 O 11.61 -18.08 O 14.39 -18.38 O 20.72 -11.75 O 19.06 -14.03 O 16.04 -16.12 O 19.57 -9.20 C 14.39 -6.62 C 14.39 -5.50 C 16.30 -13.72 C 17.63 -7.81 C 15.56 -3.92 O 14.91 -13.56 O 16.81 -8.93 O 12.70 -14.54 O 16.56 -11.32 C 11.86 -15.67 C 15.56 -6.15 C 15.89 -5.06 C 12.44 -16.94 C 13.83 -17.09 C 19.32 -11.61 C 18.50 -12.75 C 14.66 -15.97 C 18.75 -10.34 C 17.12 -12.60 C 14.09 -14.69 C 17.37 -10.20 C 17.07 -6.55 C 17.07 -5.39 19 1 -1 32 2 -1 32 3 -2 22 4 -2 23 5 -1 24 6 -1 25 7 -2 26 8 -2 27 9 -2 10 11 1 10 20 1 11 21 1 12 15 1 28 12 -1 13 16 1 31 13 -2 20 14 -1 21 14 -1 29 15 -1 30 16 -1 17 19 1 17 29 1 18 28 1 18 30 1 19 22 1 20 31 1 21 32 1 22 23 1 23 26 1 24 25 1 24 27 1 25 28 1 26 29 1 27 30 1 31 32 1', '32 35 C:21 10.47 -15.52 C:33 17.91 -4.27 C:21 18.27 -6.11 O 11.61 -18.08 O 14.39 -18.38 O 20.72 -11.75 O 19.06 -14.03 O 16.04 -16.12 O 19.57 -9.20 C:21 14.39 -6.62 C:25 14.39 -5.50 C:69 16.30 -13.72 C:68 17.63 -7.81 C:37 15.56 -3.92 O 14.91 -13.56 O 16.81 -8.93 O 12.70 -14.54 O 16.56 -11.32 C:70 11.86 -15.67 C:41 15.56 -6.15 C:50 15.89 -5.06 C:74 12.44 -16.94 C:73 13.83 -17.09 C:79 19.32 -11.61 C:72 18.50 -12.75 C:72 14.66 -15.97 C:75 18.75 -10.34 C:77 17.12 -12.60 C:103 14.09 -14.69 C:105 17.37 -10.20 C:50 17.07 -6.55 C:37 17.07 -5.39 19 1 -1 32 2 -1 32 3 -2 22 4 -2 23 5 -1 24 6 -1 25 7 -2 26 8 -2 27 9 -2 10 11 1 10 20 1 11 21 1 12 15 1 28 12 -1 13 16 1 31 13 -2 20 14 -1 21 14 -1 29 15 -1 30 16 -1 17 19 1 17 29 1 18 28 1 18 30 1 19 22 1 20 31 1 21 32 1 22 23 1 23 26 1 24 25 1 24 27 1 25 28 1 26 29 1 27 30 1 31 32 1', 'C22H38O10', 462.229, 'P', 'cpb88_571_7', 3153, '', '', '2', 12, NULL, NULL),
(12193, 'Shionoside A', '', 'Terpenoids', 'Monoterpenoids', 'Camphanes', '[CH3:9][C@@:3]2([CH3:8])[C@H:4]1[CH2:5][CH2:6][C@@H:1]([CH2:7]1)[C@H:2]2[CH2:10]O[C@@H:101]4O[C@H:105]([CH2:106]O[C@@H:201]3O[C@H:204](O)[C@@H:203](O)[C@:202]3(O)[CH2:205]O)[C@@H:104](O)[C@H:103](O)[C@H:102]4O', 'C[C@@]2(C)[C@H]1CC[C@@H](C1)[C@H]2CO[C@@H]4O[C@H](CO[C@@H]3O[C@H](O)[C@@H](O)[C@]3(O)CO)[C@@H](O)[C@H](O)[C@H]4O', '[CH3:21][C@@:37]2([CH3:33])[C@H:50]1[CH2:25][CH2:21][C@@H:41]([CH2:37]1)[C@H:50]2[CH2:68]O[C@@H:105]4O[C@H:77]([CH2:69]O[C@@H:111]3O[C@H:75](O)[C@@H:80](O)[C@:78]3(O)[CH2:66]O)[C@@H:72](O)[C@H:79](O)[C@H:75]4O', '32 35 C:9 18.00 -6.16 C:8 17.64 -4.32 O 16.66 -16.41 O 10.66 -16.52 O 20.45 -11.81 O 18.79 -14.09 O 19.30 -9.26 O 13.12 -18.30 O 15.03 -17.23 C:205 15.55 -15.55 C:6 14.12 -6.67 C:5 14.12 -5.55 C:106 16.03 -13.78 C:10 17.36 -7.86 C:7 15.29 -3.97 O 16.54 -8.99 O 14.64 -13.62 O 12.42 -14.75 O 16.29 -11.38 C:204 11.99 -16.08 C:1 15.29 -6.20 C:4 15.62 -5.11 C:103 19.05 -11.67 C:104 18.23 -12.81 C:102 18.48 -10.40 C:105 16.85 -12.66 C:203 13.12 -16.90 C:101 17.10 -10.26 C:201 13.82 -14.75 C:2 16.80 -6.60 C:3 16.80 -5.44 C:202 14.25 -16.08 31 1 -2 31 2 -1 3 10 1 20 4 -1 23 5 -1 24 6 -2 25 7 -2 27 8 -2 32 9 -2 32 10 -1 11 12 1 11 21 1 12 22 1 13 17 1 26 13 -1 14 16 1 30 14 -2 21 15 -1 22 15 -1 28 16 -1 29 17 -1 18 20 1 18 29 1 19 26 1 19 28 1 20 27 1 21 30 1 22 31 1 23 24 1 23 25 1 24 26 1 25 28 1 27 32 1 29 32 1 30 31 1', '32 35 C 18.00 -6.16 C 17.64 -4.32 O 16.66 -16.41 O 10.66 -16.52 O 20.45 -11.81 O 18.79 -14.09 O 19.30 -9.26 O 13.12 -18.30 O 15.03 -17.23 C 15.55 -15.55 C 14.12 -6.67 C 14.12 -5.55 C 16.03 -13.78 C 17.36 -7.86 C 15.29 -3.97 O 16.54 -8.99 O 14.64 -13.62 O 12.42 -14.75 O 16.29 -11.38 C 11.99 -16.08 C 15.29 -6.20 C 15.62 -5.11 C 19.05 -11.67 C 18.23 -12.81 C 18.48 -10.40 C 16.85 -12.66 C 13.12 -16.90 C 17.10 -10.26 C 13.82 -14.75 C 16.80 -6.60 C 16.80 -5.44 C 14.25 -16.08 31 1 -2 31 2 -1 3 10 1 20 4 -1 23 5 -1 24 6 -2 25 7 -2 27 8 -2 32 9 -2 32 10 -1 11 12 1 11 21 1 12 22 1 13 17 1 26 13 -1 14 16 1 30 14 -2 21 15 -1 22 15 -1 28 16 -1 29 17 -1 18 20 1 18 29 1 19 26 1 19 28 1 20 27 1 21 30 1 22 31 1 23 24 1 23 25 1 24 26 1 25 28 1 27 32 1 29 32 1 30 31 1', '32 35 C:21 18.00 -6.16 C:33 17.64 -4.32 O 16.66 -16.41 O 10.66 -16.52 O 20.45 -11.81 O 18.79 -14.09 O 19.30 -9.26 O 13.12 -18.30 O 15.03 -17.23 C:66 15.55 -15.55 C:21 14.12 -6.67 C:25 14.12 -5.55 C:69 16.03 -13.78 C:68 17.36 -7.86 C:37 15.29 -3.97 O 16.54 -8.99 O 14.64 -13.62 O 12.42 -14.75 O 16.29 -11.38 C:75 11.99 -16.08 C:41 15.29 -6.20 C:50 15.62 -5.11 C:79 19.05 -11.67 C:72 18.23 -12.81 C:75 18.48 -10.40 C:77 16.85 -12.66 C:80 13.12 -16.90 C:105 17.10 -10.26 C:111 13.82 -14.75 C:50 16.80 -6.60 C:37 16.80 -5.44 C:78 14.25 -16.08 31 1 -2 31 2 -1 3 10 1 20 4 -1 23 5 -1 24 6 -2 25 7 -2 27 8 -2 32 9 -2 32 10 -1 11 12 1 11 21 1 12 22 1 13 17 1 26 13 -1 14 16 1 30 14 -2 21 15 -1 22 15 -1 28 16 -1 29 17 -1 18 20 1 18 29 1 19 26 1 19 28 1 20 27 1 21 30 1 22 31 1 23 24 1 23 25 1 24 26 1 25 28 1 27 32 1 29 32 1 30 31 1', 'C21H36O11', 464.218, 'P', 'cpb88_571_7', 3153, '', '', '2', 12, NULL, NULL),
(12194, '3-Carene', '', 'Terpenoids', 'Monoterpenoids', 'Caranes', '[CH3:10][C:3]1=[CH:4][CH2:5][CH:6]2[CH:1]([CH2:2]1)[C:7]2([CH3:9])[CH3:8]', 'CC1=CCC2C(C1)C2(C)C', '[CH3:24][C:131]1=[CH:120][CH2:25][CH:19]2[CH:17]([CH2:21]1)[C:17]2([CH3:28])[CH3:13]', '10 11 C:10 15.00 -8.01 C:9 16.22 -14.31 C:8 17.38 -13.67 C:4 13.79 -10.11 C:5 13.79 -11.51 C:2 16.22 -10.11 C:3 15.00 -9.41 C:6 15.00 -12.21 C:1 16.22 -11.51 C:7 16.22 -12.90 1 7 1 2 10 1 3 10 1 4 5 1 4 7 2 5 8 1 6 7 1 6 9 1 8 9 1 8 10 1 9 10 1', '10 11 C 15.00 -8.01 C 16.22 -14.31 C 17.38 -13.67 C 13.79 -10.11 C 13.79 -11.51 C 16.22 -10.11 C 15.00 -9.41 C 15.00 -12.21 C 16.22 -11.51 C 16.22 -12.90 1 7 1 2 10 1 3 10 1 4 5 1 4 7 2 5 8 1 6 7 1 6 9 1 8 9 1 8 10 1 9 10 1', '10 11 C:24 15.00 -8.01 C:28 16.22 -14.31 C:13 17.38 -13.67 C:120 13.79 -10.11 C:25 13.79 -11.51 C:21 16.22 -10.11 C:131 15.00 -9.41 C:19 15.00 -12.21 C:17 16.22 -11.51 C:17 16.22 -12.90 1 7 1 2 10 1 3 10 1 4 5 1 4 7 2 5 8 1 6 7 1 6 9 1 8 9 1 8 10 1 9 10 1', 'C10H16', 136.107, 'C', 'c13nmr72_394', 3154, '', '', '2', 12, NULL, NULL),
(12195, 'Fenchone', '', 'Terpenoids', 'Monoterpenoids', 'Fenchanes', '[CH3:9][C:3]1([CH3:8])[C:2](=O)[C:1]2([CH3:10])[CH2:6][CH2:5][CH:4]1[CH2:7]2', 'CC1(C)C(=O)C2(C)CCC1C2', '[CH3:22][C:47]1([CH3:24])[C:219](=O)[C:54]2([CH3:15])[CH2:32][CH2:25][CH:46]1[CH2:42]2', '11 12 C:9 16.46 -13.56 C:8 17.43 -12.05 C:10 14.85 -8.76 O 17.29 -10.15 C:5 13.65 -12.23 C:6 13.65 -10.85 C:7 15.25 -11.52 C:2 16.07 -10.85 C:4 14.85 -12.93 C:3 16.07 -12.23 C:1 14.85 -10.15 1 10 1 2 10 1 3 11 1 4 8 2 5 6 1 5 9 1 6 11 1 7 9 1 7 11 1 8 10 1 8 11 1 9 10 1', '11 12 C 16.46 -13.56 C 17.43 -12.05 C 14.85 -8.76 O 17.29 -10.15 C 13.65 -12.23 C 13.65 -10.85 C 15.25 -11.52 C 16.07 -10.85 C 14.85 -12.93 C 16.07 -12.23 C 14.85 -10.15 1 10 1 2 10 1 3 11 1 4 8 2 5 6 1 5 9 1 6 11 1 7 9 1 7 11 1 8 10 1 8 11 1 9 10 1', '11 12 C:22 16.46 -13.56 C:24 17.43 -12.05 C:15 14.85 -8.76 O 17.29 -10.15 C:25 13.65 -12.23 C:32 13.65 -10.85 C:42 15.25 -11.52 C:219 16.07 -10.85 C:46 14.85 -12.93 C:47 16.07 -12.23 C:54 14.85 -10.15 1 10 1 2 10 1 3 11 1 4 8 2 5 6 1 5 9 1 6 11 1 7 9 1 7 11 1 8 10 1 8 11 1 9 10 1', 'C10H16O', 152.106, 'T', 'jcscc69_1433', 3151, '', '', '2', 12, NULL, NULL),
(12196, '10-Hydroxyfenchone', '', 'Terpenoids', 'Monoterpenoids', 'Fenchanes', '[H][C@:4]12[CH2:5][CH2:6][C@:1]([CH3:10])([CH2:7]1)[C:2](=O)[C@:3]2([CH3:9])[CH2:8]O', '[H][C@]12CC[C@](C)(C1)C(=O)[C@]2(C)CO', '[H][C@:41]12[CH2:25][CH2:32][C@:54]([CH3:14])([CH2:42]1)[C:222](=O)[C@:53]2([CH3:17])[CH2:66]O', '13 14 H 14.92 -13.80 C:10 14.92 -8.43 C:9 16.61 -13.41 O 17.40 -9.95 O 18.51 -12.40 C:8 17.40 -11.55 C:5 13.70 -12.04 C:6 13.70 -10.62 C:7 15.35 -11.31 C:2 16.20 -10.62 C:4 14.92 -12.76 C:1 14.92 -9.90 C:3 16.20 -12.04 11 1 -2 12 2 -2 13 3 -1 4 10 2 5 6 1 13 6 -2 7 8 1 7 11 1 8 12 1 9 11 1 9 12 1 10 12 1 10 13 1 11 13 1', '13 14 H 14.92 -13.80 C 14.92 -8.43 C 16.61 -13.41 O 17.40 -9.95 O 18.51 -12.40 C 17.40 -11.55 C 13.70 -12.04 C 13.70 -10.62 C 15.35 -11.31 C 16.20 -10.62 C 14.92 -12.76 C 14.92 -9.90 C 16.20 -12.04 11 1 -2 12 2 -2 13 3 -1 4 10 2 5 6 1 13 6 -2 7 8 1 7 11 1 8 12 1 9 11 1 9 12 1 10 12 1 10 13 1 11 13 1', '13 14 H 14.92 -13.80 C:14 14.92 -8.43 C:17 16.61 -13.41 O 17.40 -9.95 O 18.51 -12.40 C:66 17.40 -11.55 C:25 13.70 -12.04 C:32 13.70 -10.62 C:42 15.35 -11.31 C:222 16.20 -10.62 C:41 14.92 -12.76 C:54 14.92 -9.90 C:53 16.20 -12.04 11 1 -2 12 2 -2 13 3 -1 4 10 2 5 6 1 13 6 -2 7 8 1 7 11 1 8 12 1 9 11 1 9 12 1 10 12 1 10 13 1 11 13 1', 'C10H16O2', 168.114, '', 'ce87_547_5', 3155, '', '', '2', 12, NULL, NULL),
(12197, '', '3-(β-D-Glucopiranosyloxy methyl) -2,4,4-trimethyl-2,5-ciclohexaidien-1-one', 'Terpenoids', 'Monoterpenoids', 'Cyclocitrals', '[CH3:10][C:6]2=[C:5]([CH2:9]O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[C@:4]([CH3:8])([CH3:7])[CH:3]=[CH:2][C:1]2=O', 'CC2=C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@](C)(C)C=CC2=O', '[CH3:12][C:129]2=[C:163]([CH2:66]O[C@@H:104]1O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]1O)[C@:41]([CH3:26])([CH3:26])[CH:161]=[CH:126][C:187]2=O', '23 24 C:10 14.38 -8.33 C:8 10.98 -12.12 C:7 12.84 -12.32 O 11.95 -6.93 O 16.79 -15.32 O 20.42 -10.43 O 20.42 -13.22 O 18.01 -9.03 C:2 10.76 -9.02 C:3 10.76 -10.43 C:106 18.00 -14.62 C:9 14.38 -11.13 O 15.59 -10.43 O 16.79 -12.52 C:1 11.95 -8.33 C:6 13.17 -9.02 C:5 13.17 -10.43 C:103 19.22 -11.13 C:104 19.22 -12.52 C:102 18.01 -10.43 C:105 18.01 -13.22 C:101 16.79 -11.13 C:4 11.95 -11.13 1 16 1 23 2 -1 23 3 -2 4 15 2 5 11 1 18 6 -1 19 7 -2 20 8 -2 9 10 2 9 15 1 10 23 1 21 11 -1 12 13 1 12 17 1 22 13 -1 14 21 1 14 22 1 15 16 1 16 17 2 17 23 1 18 19 1 18 20 1 19 21 1 20 22 1', '23 24 C 14.38 -8.33 C 10.98 -12.12 C 12.84 -12.32 O 11.95 -6.93 O 16.79 -15.32 O 20.42 -10.43 O 20.42 -13.22 O 18.01 -9.03 C 10.76 -9.02 C 10.76 -10.43 C 18.00 -14.62 C 14.38 -11.13 O 15.59 -10.43 O 16.79 -12.52 C 11.95 -8.33 C 13.17 -9.02 C 13.17 -10.43 C 19.22 -11.13 C 19.22 -12.52 C 18.01 -10.43 C 18.01 -13.22 C 16.79 -11.13 C 11.95 -11.13 1 16 1 23 2 -1 23 3 -2 4 15 2 5 11 1 18 6 -1 19 7 -2 20 8 -2 9 10 2 9 15 1 10 23 1 21 11 -1 12 13 1 12 17 1 22 13 -1 14 21 1 14 22 1 15 16 1 16 17 2 17 23 1 18 19 1 18 20 1 19 21 1 20 22 1', '23 24 C:12 14.38 -8.33 C:26 10.98 -12.12 C:26 12.84 -12.32 O 11.95 -6.93 O 16.79 -15.32 O 20.42 -10.43 O 20.42 -13.22 O 18.01 -9.03 C:126 10.76 -9.02 C:161 10.76 -10.43 C:63 18.00 -14.62 C:66 14.38 -11.13 O 15.59 -10.43 O 16.79 -12.52 C:187 11.95 -8.33 C:129 13.17 -9.02 C:163 13.17 -10.43 C:78 19.22 -11.13 C:72 19.22 -12.52 C:75 18.01 -10.43 C:78 18.01 -13.22 C:104 16.79 -11.13 C:41 11.95 -11.13 1 16 1 23 2 -1 23 3 -2 4 15 2 5 11 1 18 6 -1 19 7 -2 20 8 -2 9 10 2 9 15 1 10 23 1 21 11 -1 12 13 1 12 17 1 22 13 -1 14 21 1 14 22 1 15 16 1 16 17 2 17 23 1 18 19 1 18 20 1 19 21 1 20 22 1', 'C16H24O7', 328.167, 'M', 'ph86_741_3', 3156, 'C-5 and 6 calculated', '', '2', 12, NULL, NULL),
(12198, '', '3-(β-D-Glucopyranosyloxy methyl)2,4,4-trimethyl.2.ciclohexen-1-one', 'Terpenoids', 'Monoterpenoids', 'Cyclocitrals', '[CH3:10][C:6]2=[C:5]([CH2:9]O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[C@:4]([CH3:8])([CH3:7])[CH2:3][CH2:2][C:1]2=O', 'CC2=C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@](C)(C)CCC2=O', '[CH3:12][C:135]2=[C:160]([CH2:67]O[C@@H:104]1O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]1O)[C@:37]([CH3:27])([CH3:27])[CH2:35][CH2:38][C:202]2=O', '23 24 C:10 14.38 -8.33 C:8 10.98 -12.12 C:7 12.84 -12.32 O 11.95 -6.93 O 16.79 -15.32 O 20.42 -13.22 O 20.42 -10.43 O 18.01 -9.03 C:106 18.00 -14.62 C:2 10.76 -9.02 C:3 10.76 -10.43 C:9 14.38 -11.13 O 15.59 -10.43 O 16.79 -12.52 C:1 11.95 -8.33 C:6 13.17 -9.02 C:5 13.17 -10.43 C:105 18.01 -13.22 C:104 19.22 -12.52 C:103 19.22 -11.13 C:102 18.01 -10.43 C:101 16.79 -11.13 C:4 11.95 -11.13 1 16 1 23 2 -1 23 3 -2 4 15 2 5 9 1 19 6 -2 20 7 -1 21 8 -2 18 9 -1 10 11 1 10 15 1 11 23 1 12 13 1 12 17 1 22 13 -1 14 18 1 14 22 1 15 16 1 16 17 2 17 23 1 18 19 1 19 20 1 20 21 1 21 22 1', '23 24 C 14.38 -8.33 C 10.98 -12.12 C 12.84 -12.32 O 11.95 -6.93 O 16.79 -15.32 O 20.42 -13.22 O 20.42 -10.43 O 18.01 -9.03 C 18.00 -14.62 C 10.76 -9.02 C 10.76 -10.43 C 14.38 -11.13 O 15.59 -10.43 O 16.79 -12.52 C 11.95 -8.33 C 13.17 -9.02 C 13.17 -10.43 C 18.01 -13.22 C 19.22 -12.52 C 19.22 -11.13 C 18.01 -10.43 C 16.79 -11.13 C 11.95 -11.13 1 16 1 23 2 -1 23 3 -2 4 15 2 5 9 1 19 6 -2 20 7 -1 21 8 -2 18 9 -1 10 11 1 10 15 1 11 23 1 12 13 1 12 17 1 22 13 -1 14 18 1 14 22 1 15 16 1 16 17 2 17 23 1 18 19 1 19 20 1 20 21 1 21 22 1', '23 24 C:12 14.38 -8.33 C:27 10.98 -12.12 C:27 12.84 -12.32 O 11.95 -6.93 O 16.79 -15.32 O 20.42 -13.22 O 20.42 -10.43 O 18.01 -9.03 C:63 18.00 -14.62 C:38 10.76 -9.02 C:35 10.76 -10.43 C:67 14.38 -11.13 O 15.59 -10.43 O 16.79 -12.52 C:202 11.95 -8.33 C:135 13.17 -9.02 C:160 13.17 -10.43 C:78 18.01 -13.22 C:72 19.22 -12.52 C:78 19.22 -11.13 C:75 18.01 -10.43 C:104 16.79 -11.13 C:37 11.95 -11.13 1 16 1 23 2 -1 23 3 -2 4 15 2 5 9 1 19 6 -2 20 7 -1 21 8 -2 18 9 -1 10 11 1 10 15 1 11 23 1 12 13 1 12 17 1 22 13 -1 14 18 1 14 22 1 15 16 1 16 17 2 17 23 1 18 19 1 19 20 1 20 21 1 21 22 1', 'C16H26O7', 330.167, 'M', 'ph86_741_3', 3156, '', '', '2', 12, NULL, NULL),
(12199, 'Rehmapicroside', '', 'Terpenoids', 'Monoterpenoids', 'Cyclocitrals', '[CH3:10][C:6]1=[C:5]([CH:9]=O)[C@:4]([CH3:8])([CH3:7])[CH2:3][CH2:2][C@@H:1]1O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O', 'CC1=C(C=O)[C@](C)(C)CC[C@@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O', '[CH3:18][C:130]1=[C:141]([CH:172]=O)[C@:33]([CH3:27])([CH3:28])[CH2:34][CH2:24][C@@H:73]1O[C@@H:104]2O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]2O', '23 24 C:10 19.21 -12.28 C:8 15.82 -16.07 C:7 17.67 -16.27 O 19.22 -16.48 O 13.18 -5.99 O 11.96 -10.88 O 11.96 -8.08 O 14.39 -12.28 C:9 19.21 -15.08 C:106 14.39 -6.68 C:2 15.60 -12.98 C:3 15.60 -14.39 O 16.79 -10.88 O 15.60 -8.78 C:6 18.00 -12.98 C:5 18.00 -14.39 C:103 13.18 -10.18 C:104 13.18 -8.78 C:102 14.39 -10.88 C:1 16.79 -12.28 C:105 14.39 -8.08 C:101 15.60 -10.18 C:4 16.79 -15.08 1 15 1 23 2 -1 23 3 -2 4 9 2 5 10 1 17 6 -1 18 7 -2 19 8 -2 9 16 1 21 10 -1 11 12 1 11 20 1 12 23 1 20 13 -2 22 13 -1 14 21 1 14 22 1 15 16 2 15 20 1 16 23 1 17 18 1 17 19 1 18 21 1 19 22 1', '23 24 C 19.21 -12.28 C 15.82 -16.07 C 17.67 -16.27 O 19.22 -16.48 O 13.18 -5.99 O 11.96 -10.88 O 11.96 -8.08 O 14.39 -12.28 C 19.21 -15.08 C 14.39 -6.68 C 15.60 -12.98 C 15.60 -14.39 O 16.79 -10.88 O 15.60 -8.78 C 18.00 -12.98 C 18.00 -14.39 C 13.18 -10.18 C 13.18 -8.78 C 14.39 -10.88 C 16.79 -12.28 C 14.39 -8.08 C 15.60 -10.18 C 16.79 -15.08 1 15 1 23 2 -1 23 3 -2 4 9 2 5 10 1 17 6 -1 18 7 -2 19 8 -2 9 16 1 21 10 -1 11 12 1 11 20 1 12 23 1 20 13 -2 22 13 -1 14 21 1 14 22 1 15 16 2 15 20 1 16 23 1 17 18 1 17 19 1 18 21 1 19 22 1', '23 24 C:18 19.21 -12.28 C:27 15.82 -16.07 C:28 17.67 -16.27 O 19.22 -16.48 O 13.18 -5.99 O 11.96 -10.88 O 11.96 -8.08 O 14.39 -12.28 C:172 19.21 -15.08 C:63 14.39 -6.68 C:24 15.60 -12.98 C:34 15.60 -14.39 O 16.79 -10.88 O 15.60 -8.78 C:130 18.00 -12.98 C:141 18.00 -14.39 C:78 13.18 -10.18 C:72 13.18 -8.78 C:75 14.39 -10.88 C:73 16.79 -12.28 C:78 14.39 -8.08 C:104 15.60 -10.18 C:33 16.79 -15.08 1 15 1 23 2 -1 23 3 -2 4 9 2 5 10 1 17 6 -1 18 7 -2 19 8 -2 9 16 1 21 10 -1 11 12 1 11 20 1 12 23 1 20 13 -2 22 13 -1 14 21 1 14 22 1 15 16 2 15 20 1 16 23 1 17 18 1 17 19 1 18 21 1 19 22 1', 'C16H26O7', 330.167, 'P', 'cpb86_2294_7', 3157, '', '', '2', 12, NULL, NULL),
(12200, 'd1-Iridomyrmecin', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[H][C@:9]12[CH2:1]O[C:3](=O)[CH:4]([CH3:11])[C@@:5]1([H])[CH2:6][CH2:7][C@@H:8]2[CH3:10]', '[H][C@]12COC(=O)C(C)[C@@]1([H])CC[C@@H]2C', '[H][C@:41]12[CH2:68]O[C:176](=O)[CH:46]([CH3:13])[C@@:37]1([H])[CH2:30][CH2:34][C@@H:38]2[CH3:18]', '14 15 H 14.82 -13.01 H 14.82 -9.49 C:10 12.98 -13.83 C:11 16.09 -8.42 O 18.59 -9.87 C:7 12.55 -11.28 C:6 13.42 -10.10 C:1 16.09 -12.77 O 17.37 -12.03 C:3 17.37 -10.56 C:8 13.42 -12.49 C:4 16.09 -9.81 C:9 14.82 -12.03 C:5 14.82 -10.56 13 1 -1 14 2 -1 11 3 -1 4 12 1 5 10 2 6 7 1 6 11 1 7 14 1 8 9 1 8 13 1 9 10 1 10 12 1 11 13 1 12 14 1 13 14 1', '14 15 H 14.82 -13.01 H 14.82 -9.49 C 12.98 -13.83 C 16.09 -8.42 O 18.59 -9.87 C 12.55 -11.28 C 13.42 -10.10 C 16.09 -12.77 O 17.37 -12.03 C 17.37 -10.56 C 13.42 -12.49 C 16.09 -9.81 C 14.82 -12.03 C 14.82 -10.56 13 1 -1 14 2 -1 11 3 -1 4 12 1 5 10 2 6 7 1 6 11 1 7 14 1 8 9 1 8 13 1 9 10 1 10 12 1 11 13 1 12 14 1 13 14 1', '14 15 H 14.82 -13.01 H 14.82 -9.49 C:18 12.98 -13.83 C:13 16.09 -8.42 O 18.59 -9.87 C:34 12.55 -11.28 C:30 13.42 -10.10 C:68 16.09 -12.77 O 17.37 -12.03 C:176 17.37 -10.56 C:38 13.42 -12.49 C:46 16.09 -9.81 C:41 14.82 -12.03 C:37 14.82 -10.56 13 1 -1 14 2 -1 11 3 -1 4 12 1 5 10 2 6 7 1 6 11 1 7 14 1 8 9 1 8 13 1 9 10 1 10 12 1 11 13 1 12 14 1 13 14 1', 'C10H16O2', 168.122, 'C', 'joc81_2591_3', 3158, '', '', '3', 12, NULL, NULL),
(12201, 'Cistanin', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[H][C@:5]13[CH2:4][CH2:3]O[C@@H:1]2O[CH2:10][C@:8](O)([C@H:7](O)[CH2:6]1)[C@@:9]23[H]', '[H][C@]13CCO[C@@H]2OC[C@](O)([C@H](O)C1)[C@@]23[H]', '[H][C@:27]13[CH2:25][CH2:56]O[C@@H:101]2O[CH2:72][C@:89](O)([C@H:79](O)[CH2:37]1)[C@@:47]23[H]', '15 17 H 16.10 -9.00 H 16.10 -12.45 O 12.49 -10.73 O 13.64 -12.77 C:3 18.60 -10.05 C:4 17.33 -9.32 C:10 15.08 -13.33 C:6 14.74 -9.59 O 18.60 -11.49 O 17.07 -13.33 C:7 13.88 -10.73 C:1 17.33 -12.21 C:5 16.10 -10.05 C:8 14.74 -11.93 C:9 16.10 -11.49 13 1 -1 15 2 -1 11 3 -2 14 4 -1 5 6 1 5 9 1 6 13 1 7 10 1 7 14 1 8 11 1 8 13 1 9 12 1 12 10 -2 11 14 1 12 15 1 13 15 1 14 15 1', '15 17 H 16.10 -9.00 H 16.10 -12.45 O 12.49 -10.73 O 13.64 -12.77 C 18.60 -10.05 C 17.33 -9.32 C 15.08 -13.33 C 14.74 -9.59 O 18.60 -11.49 O 17.07 -13.33 C 13.88 -10.73 C 17.33 -12.21 C 16.10 -10.05 C 14.74 -11.93 C 16.10 -11.49 13 1 -1 15 2 -1 11 3 -2 14 4 -1 5 6 1 5 9 1 6 13 1 7 10 1 7 14 1 8 11 1 8 13 1 9 12 1 12 10 -2 11 14 1 12 15 1 13 15 1 14 15 1', '15 17 H 16.10 -9.00 H 16.10 -12.45 O 12.49 -10.73 O 13.64 -12.77 C:56 18.60 -10.05 C:25 17.33 -9.32 C:72 15.08 -13.33 C:37 14.74 -9.59 O 18.60 -11.49 O 17.07 -13.33 C:79 13.88 -10.73 C:101 17.33 -12.21 C:27 16.10 -10.05 C:89 14.74 -11.93 C:47 16.10 -11.49 13 1 -1 15 2 -1 11 3 -2 14 4 -1 5 6 1 5 9 1 6 13 1 7 10 1 7 14 1 8 11 1 8 13 1 9 12 1 12 10 -2 11 14 1 12 15 1 13 15 1 14 15 1', 'C9H14O4', 186.11, 'P', 'cpb84_1729_4', 3159, '', '', '2', 12, NULL, NULL),
(12202, '(1R)-1-Acetoximyodesert-3-ene', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[H][C@:5]12[CH2:6][CH2:7][C@@H:8]([CH3:10])[C@@:9]1([H])[C@@H:1](O[C:1001]([CH3:1002])=O)O[CH:3]=[C:4]2[CH3:11]', '[H][C@]12CC[C@@H](C)[C@@]1([H])[C@@H](OC(C)=O)OC=C2C', '[H][C@:37]12[CH2:31][CH2:32][C@@H:39]([CH3:17])[C@@:43]1([H])[C@@H:90](O[C:170]([CH3:22])=O)O[CH:133]=[C:114]2[CH3:15]', '17 18 H 14.88 -8.26 H 14.88 -11.78 C:1002 17.35 -15.05 C:11 16.15 -7.19 C:10 13.04 -12.60 O 18.56 -12.96 C:3 17.43 -9.33 C:7 12.61 -10.05 C:6 13.48 -8.87 O 17.43 -10.80 O 16.14 -12.94 C:1001 17.35 -13.65 C:4 16.15 -8.58 C:8 13.48 -11.26 C:1 16.15 -11.54 C:5 14.88 -9.33 C:9 14.88 -10.80 16 1 -1 17 2 -1 3 12 1 4 13 1 14 5 -2 6 12 2 7 10 1 7 13 2 8 9 1 8 14 1 9 16 1 10 15 1 11 12 1 15 11 -2 13 16 1 14 17 1 15 17 1 16 17 1', '17 18 H 14.88 -8.26 H 14.88 -11.78 C 17.35 -15.05 C 16.15 -7.19 C 13.04 -12.60 O 18.56 -12.96 C 17.43 -9.33 C 12.61 -10.05 C 13.48 -8.87 O 17.43 -10.80 O 16.14 -12.94 C 17.35 -13.65 C 16.15 -8.58 C 13.48 -11.26 C 16.15 -11.54 C 14.88 -9.33 C 14.88 -10.80 16 1 -1 17 2 -1 3 12 1 4 13 1 14 5 -2 6 12 2 7 10 1 7 13 2 8 9 1 8 14 1 9 16 1 10 15 1 11 12 1 15 11 -2 13 16 1 14 17 1 15 17 1 16 17 1', '17 18 H 14.88 -8.26 H 14.88 -11.78 C:22 17.35 -15.05 C:15 16.15 -7.19 C:17 13.04 -12.60 O 18.56 -12.96 C:133 17.43 -9.33 C:32 12.61 -10.05 C:31 13.48 -8.87 O 17.43 -10.80 O 16.14 -12.94 C:170 17.35 -13.65 C:114 16.15 -8.58 C:39 13.48 -11.26 C:90 16.15 -11.54 C:37 14.88 -9.33 C:43 14.88 -10.80 16 1 -1 17 2 -1 3 12 1 4 13 1 14 5 -2 6 12 2 7 10 1 7 13 2 8 9 1 8 14 1 9 16 1 10 15 1 11 12 1 15 11 -2 13 16 1 14 17 1 15 17 1 16 17 1', 'C12H18O3', 210.142, 'C', 'ajc85_325_36', 3160, '', '', '3', 12, NULL, NULL),
(12203, '(1S)-1-Acetoxymyodesert-3-ene', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[H][C@:5]12[CH2:6][CH2:7][C@@H:8]([CH3:10])[C@@:9]1([H])[C@H:1](O[C:1001]([CH3:1002])=O)O[CH:3]=[C:4]2[CH3:11]', '[H][C@]12CC[C@@H](C)[C@@]1([H])[C@H](OC(C)=O)OC=C2C', '[H][C@:35]12[CH2:29][CH2:33][C@@H:37]([CH3:16])[C@@:43]1([H])[C@H:91](O[C:170]([CH3:21])=O)O[CH:135]=[C:113]2[CH3:16]', '17 18 H 14.88 -8.26 H 14.88 -11.78 C:1002 17.35 -15.05 C:11 16.15 -7.19 C:10 13.04 -12.60 O 18.56 -12.96 C:3 17.43 -9.33 C:7 12.61 -10.05 C:6 13.48 -8.87 O 17.43 -10.80 O 16.14 -12.94 C:1001 17.35 -13.65 C:4 16.15 -8.58 C:8 13.48 -11.26 C:1 16.15 -11.54 C:5 14.88 -9.33 C:9 14.88 -10.80 16 1 -1 17 2 -1 3 12 1 4 13 1 14 5 -2 6 12 2 7 10 1 7 13 2 8 9 1 8 14 1 9 16 1 10 15 1 11 12 1 15 11 -1 13 16 1 14 17 1 15 17 1 16 17 1', '17 18 H 14.88 -8.26 H 14.88 -11.78 C 17.35 -15.05 C 16.15 -7.19 C 13.04 -12.60 O 18.56 -12.96 C 17.43 -9.33 C 12.61 -10.05 C 13.48 -8.87 O 17.43 -10.80 O 16.14 -12.94 C 17.35 -13.65 C 16.15 -8.58 C 13.48 -11.26 C 16.15 -11.54 C 14.88 -9.33 C 14.88 -10.80 16 1 -1 17 2 -1 3 12 1 4 13 1 14 5 -2 6 12 2 7 10 1 7 13 2 8 9 1 8 14 1 9 16 1 10 15 1 11 12 1 15 11 -1 13 16 1 14 17 1 15 17 1 16 17 1', '17 18 H 14.88 -8.26 H 14.88 -11.78 C:21 17.35 -15.05 C:16 16.15 -7.19 C:16 13.04 -12.60 O 18.56 -12.96 C:135 17.43 -9.33 C:33 12.61 -10.05 C:29 13.48 -8.87 O 17.43 -10.80 O 16.14 -12.94 C:170 17.35 -13.65 C:113 16.15 -8.58 C:37 13.48 -11.26 C:91 16.15 -11.54 C:35 14.88 -9.33 C:43 14.88 -10.80 16 1 -1 17 2 -1 3 12 1 4 13 1 14 5 -2 6 12 2 7 10 1 7 13 2 8 9 1 8 14 1 9 16 1 10 15 1 11 12 1 15 11 -1 13 16 1 14 17 1 15 17 1 16 17 1', 'C12H18O3', 210.142, 'C', 'ajc85_325_36', 3160, '', '', '3', 12, NULL, NULL),
(12204, 'α-Gardiol', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[H][C@@:5]12[CH:6]=[CH:7][C@@:8]3(O)[CH2:10]O[C@@H:1](O[C@H:3](O)[C@H:4]1[C:11](=O)O[CH3:11001])[C@@:9]23[H]', '[H][C@@]12C=C[C@@]3(O)CO[C@@H](O[C@H](O)[C@H]1C(=O)OC)[C@@]23[H]', '[H][C@@:43]12[CH:136]=[CH:136][C@@:93]3(O)[CH2:76]O[C@@H:101](O[C@H:90](O)[C@H:47]1[C:174](=O)O[CH3:54])[C@@:51]23[H]', '19 21 H 14.94 -10.53 H 14.94 -13.98 C:11001 17.44 -7.42 O 14.94 -8.82 O 18.66 -10.90 O 12.47 -14.31 C:6 13.59 -11.12 C:7 12.72 -12.27 C:10 13.93 -14.86 O 17.44 -8.82 O 15.91 -14.86 O 17.44 -13.02 C:11 16.17 -9.49 C:3 17.44 -11.58 C:1 16.17 -13.74 C:4 16.17 -10.85 C:5 14.94 -11.58 C:8 13.59 -13.46 C:9 14.94 -13.02 17 1 -1 19 2 -1 3 10 1 4 13 2 14 5 -1 18 6 -1 7 8 2 7 17 1 8 18 1 9 11 1 9 18 1 10 13 1 15 11 -2 12 14 1 12 15 1 16 13 -2 14 16 1 15 19 1 16 17 1 17 19 1 18 19 1', '19 21 H 14.94 -10.53 H 14.94 -13.98 C 17.44 -7.42 O 14.94 -8.82 O 18.66 -10.90 O 12.47 -14.31 C 13.59 -11.12 C 12.72 -12.27 C 13.93 -14.86 O 17.44 -8.82 O 15.91 -14.86 O 17.44 -13.02 C 16.17 -9.49 C 17.44 -11.58 C 16.17 -13.74 C 16.17 -10.85 C 14.94 -11.58 C 13.59 -13.46 C 14.94 -13.02 17 1 -1 19 2 -1 3 10 1 4 13 2 14 5 -1 18 6 -1 7 8 2 7 17 1 8 18 1 9 11 1 9 18 1 10 13 1 15 11 -2 12 14 1 12 15 1 16 13 -2 14 16 1 15 19 1 16 17 1 17 19 1 18 19 1', '19 21 H 14.94 -10.53 H 14.94 -13.98 C:54 17.44 -7.42 O 14.94 -8.82 O 18.66 -10.90 O 12.47 -14.31 C:136 13.59 -11.12 C:136 12.72 -12.27 C:76 13.93 -14.86 O 17.44 -8.82 O 15.91 -14.86 O 17.44 -13.02 C:174 16.17 -9.49 C:90 17.44 -11.58 C:101 16.17 -13.74 C:47 16.17 -10.85 C:43 14.94 -11.58 C:93 13.59 -13.46 C:51 14.94 -13.02 17 1 -1 19 2 -1 3 10 1 4 13 2 14 5 -1 18 6 -1 7 8 2 7 17 1 8 18 1 9 11 1 9 18 1 10 13 1 15 11 -2 12 14 1 12 15 1 16 13 -2 14 16 1 15 19 1 16 17 1 17 19 1 18 19 1', 'C11H14O6', 242.13, 'W', 'ph83_1761_5', 3161, '', '', '2', 12, NULL, NULL),
(12205, 'β-Gardiol', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[H][C@@:5]12[CH:6]=[CH:7][C@@:8]3(O)[CH2:10]O[C@@H:1](O[C@H:3](O)[C@@H:4]1[C:11](=O)O[CH3:11001])[C@@:9]23[H]', '[H][C@@]12C=C[C@@]3(O)CO[C@@H](O[C@H](O)[C@@H]1C(=O)OC)[C@@]23[H]', '[H][C@@:42]12[CH:139]=[CH:134][C@@:93]3(O)[CH2:73]O[C@@H:102](O[C@H:89](O)[C@@H:47]1[C:174](=O)O[CH3:53])[C@@:47]23[H]', '19 21 H 14.92 -10.51 H 14.92 -13.96 C:11001 17.42 -7.40 O 14.92 -8.81 O 18.64 -10.88 O 12.45 -14.29 C:6 13.56 -11.10 C:7 12.70 -12.26 C:10 13.90 -14.84 O 17.42 -8.80 O 15.89 -14.84 O 17.42 -13.00 C:11 16.15 -9.47 C:3 17.42 -11.56 C:1 16.15 -13.72 C:4 16.15 -10.83 C:5 14.92 -11.56 C:8 13.56 -13.44 C:9 14.92 -13.00 17 1 -1 19 2 -1 3 10 1 4 13 2 14 5 -1 18 6 -1 7 8 2 7 17 1 8 18 1 9 11 1 9 18 1 10 13 1 15 11 -2 12 14 1 12 15 1 16 13 -1 14 16 1 15 19 1 16 17 1 17 19 1 18 19 1', '19 21 H 14.92 -10.51 H 14.92 -13.96 C 17.42 -7.40 O 14.92 -8.81 O 18.64 -10.88 O 12.45 -14.29 C 13.56 -11.10 C 12.70 -12.26 C 13.90 -14.84 O 17.42 -8.80 O 15.89 -14.84 O 17.42 -13.00 C 16.15 -9.47 C 17.42 -11.56 C 16.15 -13.72 C 16.15 -10.83 C 14.92 -11.56 C 13.56 -13.44 C 14.92 -13.00 17 1 -1 19 2 -1 3 10 1 4 13 2 14 5 -1 18 6 -1 7 8 2 7 17 1 8 18 1 9 11 1 9 18 1 10 13 1 15 11 -2 12 14 1 12 15 1 16 13 -1 14 16 1 15 19 1 16 17 1 17 19 1 18 19 1', '19 21 H 14.92 -10.51 H 14.92 -13.96 C:53 17.42 -7.40 O 14.92 -8.81 O 18.64 -10.88 O 12.45 -14.29 C:139 13.56 -11.10 C:134 12.70 -12.26 C:73 13.90 -14.84 O 17.42 -8.80 O 15.89 -14.84 O 17.42 -13.00 C:174 16.15 -9.47 C:89 17.42 -11.56 C:102 16.15 -13.72 C:47 16.15 -10.83 C:42 14.92 -11.56 C:93 13.56 -13.44 C:47 14.92 -13.00 17 1 -1 19 2 -1 3 10 1 4 13 2 14 5 -1 18 6 -1 7 8 2 7 17 1 8 18 1 9 11 1 9 18 1 10 13 1 15 11 -2 12 14 1 12 15 1 16 13 -1 14 16 1 15 19 1 16 17 1 17 19 1 18 19 1', 'C11H14O6', 242.13, 'W', 'ph83_1761_5', 3161, '', '', '2', 12, NULL, NULL),
(12206, 'Allamandicin', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[H][C@@:5]23[CH:6]=[CH:7][C@@:8]14O[C:10004](=O)[C@@H:10001]([CH:10002]([CH3:10003])O)[CH:10]1O[CH:1](O[CH:3]=[C:4]2[C:11](=O)O[CH3:11001])[C@@:9]34[H]', '[H][C@@]23C=C[C@@]14OC(=O)[C@@H](C(C)O)C1OC(OC=C2C(=O)OC)[C@@]34[H]', '[H][C@@:39]23[CH:128]=[CH:140][C@@:107]14O[C:177](=O)[C@@H:56]([CH:66]([CH3:22])O)[CH:84]1O[CH:102](O[CH:153]=[C:109]2[C:167](=O)O[CH3:52])[C@@:54]34[H]', '24 27 H 16.78 -8.35 H 16.78 -11.86 C:11001 19.25 -5.19 C:10003 17.34 -15.03 O 16.78 -6.60 O 12.95 -13.98 O 15.10 -15.97 C:3 19.31 -9.41 C:6 15.41 -8.96 C:7 14.54 -10.12 O 19.25 -6.60 O 19.31 -10.86 O 17.62 -13.06 O 14.08 -11.78 C:11 18.04 -7.29 C:10004 14.08 -13.16 C:4 18.04 -8.67 C:10002 15.95 -14.86 C:1 18.04 -11.62 C:10 16.11 -12.56 C:10001 15.41 -13.58 C:5 16.78 -9.41 C:9 16.78 -10.86 C:8 15.41 -11.33 22 1 -1 23 2 -1 3 11 1 4 18 1 5 15 2 6 16 2 7 18 1 8 12 1 8 17 2 9 10 2 9 22 1 10 24 1 11 15 1 12 19 1 13 19 1 13 20 1 14 16 1 24 14 -1 15 17 1 16 21 1 17 22 1 21 18 -2 19 23 1 20 21 1 24 20 -2 22 23 1 23 24 1', '24 27 H 16.78 -8.35 H 16.78 -11.86 C 19.25 -5.19 C 17.34 -15.03 O 16.78 -6.60 O 12.95 -13.98 O 15.10 -15.97 C 19.31 -9.41 C 15.41 -8.96 C 14.54 -10.12 O 19.25 -6.60 O 19.31 -10.86 O 17.62 -13.06 O 14.08 -11.78 C 18.04 -7.29 C 14.08 -13.16 C 18.04 -8.67 C 15.95 -14.86 C 18.04 -11.62 C 16.11 -12.56 C 15.41 -13.58 C 16.78 -9.41 C 16.78 -10.86 C 15.41 -11.33 22 1 -1 23 2 -1 3 11 1 4 18 1 5 15 2 6 16 2 7 18 1 8 12 1 8 17 2 9 10 2 9 22 1 10 24 1 11 15 1 12 19 1 13 19 1 13 20 1 14 16 1 24 14 -1 15 17 1 16 21 1 17 22 1 21 18 -2 19 23 1 20 21 1 24 20 -2 22 23 1 23 24 1', '24 27 H 16.78 -8.35 H 16.78 -11.86 C:52 19.25 -5.19 C:22 17.34 -15.03 O 16.78 -6.60 O 12.95 -13.98 O 15.10 -15.97 C:153 19.31 -9.41 C:128 15.41 -8.96 C:140 14.54 -10.12 O 19.25 -6.60 O 19.31 -10.86 O 17.62 -13.06 O 14.08 -11.78 C:167 18.04 -7.29 C:177 14.08 -13.16 C:109 18.04 -8.67 C:66 15.95 -14.86 C:102 18.04 -11.62 C:84 16.11 -12.56 C:56 15.41 -13.58 C:39 16.78 -9.41 C:54 16.78 -10.86 C:107 15.41 -11.33 22 1 -1 23 2 -1 3 11 1 4 18 1 5 15 2 6 16 2 7 18 1 8 12 1 8 17 2 9 10 2 9 22 1 10 24 1 11 15 1 12 19 1 13 19 1 13 20 1 14 16 1 24 14 -1 15 17 1 16 21 1 17 22 1 21 18 -2 19 23 1 20 21 1 24 20 -2 22 23 1 23 24 1', 'C15H16O7', 308.172, 'P', 'cpb84_2947', 3162, '', '', '2', 12, NULL, NULL),
(12207, 'Isoallamandicin', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[H][C@@:5]23[CH:6]=[CH:7][C@@:8]14O[C:10004](=O)[C@H:10001]([CH:10002]([CH3:10003])O)[CH:10]1O[CH:1](O[CH:3]=[C:4]2[C:11](=O)O[CH3:11001])[C@@:9]34[H]', '[H][C@@]23C=C[C@@]14OC(=O)[C@H](C(C)O)C1OC(OC=C2C(=O)OC)[C@@]34[H]', '[H][C@@:38]23[CH:126]=[CH:141][C@@:106]14O[C:176](=O)[C@H:52]([CH:64]([CH3:22])O)[CH:84]1O[CH:102](O[CH:153]=[C:108]2[C:167](=O)O[CH3:51])[C@@:54]34[H]', '24 27 H 16.78 -8.35 H 16.78 -11.86 C:11001 19.25 -5.19 C:10003 15.10 -15.97 O 16.78 -6.60 O 12.95 -13.98 O 17.34 -15.03 C:3 19.31 -9.41 C:6 15.41 -8.96 C:7 14.54 -10.12 O 19.25 -6.60 O 19.31 -10.86 O 17.62 -13.06 O 14.08 -11.78 C:11 18.04 -7.29 C:10004 14.08 -13.16 C:4 18.04 -8.67 C:10002 15.95 -14.86 C:1 18.04 -11.62 C:10 16.11 -12.56 C:10001 15.41 -13.58 C:5 16.78 -9.41 C:9 16.78 -10.86 C:8 15.41 -11.33 22 1 -1 23 2 -1 3 11 1 4 18 1 5 15 2 6 16 2 7 18 1 8 12 1 8 17 2 9 10 2 9 22 1 10 24 1 11 15 1 12 19 1 13 19 1 13 20 1 14 16 1 24 14 -1 15 17 1 16 21 1 17 22 1 21 18 -1 19 23 1 20 21 1 20 24 1 22 23 1 23 24 1', '24 27 H 16.78 -8.35 H 16.78 -11.86 C 19.25 -5.19 C 15.10 -15.97 O 16.78 -6.60 O 12.95 -13.98 O 17.34 -15.03 C 19.31 -9.41 C 15.41 -8.96 C 14.54 -10.12 O 19.25 -6.60 O 19.31 -10.86 O 17.62 -13.06 O 14.08 -11.78 C 18.04 -7.29 C 14.08 -13.16 C 18.04 -8.67 C 15.95 -14.86 C 18.04 -11.62 C 16.11 -12.56 C 15.41 -13.58 C 16.78 -9.41 C 16.78 -10.86 C 15.41 -11.33 22 1 -1 23 2 -1 3 11 1 4 18 1 5 15 2 6 16 2 7 18 1 8 12 1 8 17 2 9 10 2 9 22 1 10 24 1 11 15 1 12 19 1 13 19 1 13 20 1 14 16 1 24 14 -1 15 17 1 16 21 1 17 22 1 21 18 -1 19 23 1 20 21 1 20 24 1 22 23 1 23 24 1', '24 27 H 16.78 -8.35 H 16.78 -11.86 C:51 19.25 -5.19 C:22 15.10 -15.97 O 16.78 -6.60 O 12.95 -13.98 O 17.34 -15.03 C:153 19.31 -9.41 C:126 15.41 -8.96 C:141 14.54 -10.12 O 19.25 -6.60 O 19.31 -10.86 O 17.62 -13.06 O 14.08 -11.78 C:167 18.04 -7.29 C:176 14.08 -13.16 C:108 18.04 -8.67 C:64 15.95 -14.86 C:102 18.04 -11.62 C:84 16.11 -12.56 C:52 15.41 -13.58 C:38 16.78 -9.41 C:54 16.78 -10.86 C:106 15.41 -11.33 22 1 -1 23 2 -1 3 11 1 4 18 1 5 15 2 6 16 2 7 18 1 8 12 1 8 17 2 9 10 2 9 22 1 10 24 1 11 15 1 12 19 1 13 19 1 13 20 1 14 16 1 24 14 -1 15 17 1 16 21 1 17 22 1 21 18 -1 19 23 1 20 21 1 20 24 1 22 23 1 23 24 1', 'C15H16O7', 308.172, 'P', 'cpb84_2947', 3162, '', '', '2', 12, NULL, NULL),
(12208, 'Allamancin', '', 'Terpenoids', 'Monoterpenoids', 'Iridoids', '[H][C@@:5]23[CH:6]=[CH:7][C@@:8]14O[C:10005](=O)[C@@H:10001]([CH:10002]([CH3:10003])O)[CH:10]1O[CH:1](O[C@H:3](O)[CH:4]2[C:11](=O)O[CH3:11001])[C@@:9]34[H]', '[H][C@@]23C=C[C@@]14OC(=O)[C@@H](C(C)O)C1OC(O[C@H](O)C2C(=O)OC)[C@@]34[H]', '[H][C@@:43]23[CH:132]=[CH:138][C@@:105]14O[C:177](=O)[C@@H:56]([CH:66]([CH3:22])O)[CH:83]1O[CH:99](O[C@H:92](O)[CH:47]2[C:173](=O)O[CH3:52])[C@@:54]34[H]', '25 28 H 16.17 -8.35 H 16.17 -11.86 C:11001 18.64 -5.19 C:10003 16.73 -15.03 O 16.17 -6.60 O 12.34 -13.98 O 14.49 -15.97 O 19.92 -8.73 C:6 14.80 -8.96 C:7 13.93 -10.12 O 18.64 -6.60 O 18.70 -10.86 O 17.01 -13.06 O 13.47 -11.78 C:11 17.43 -7.29 C:10005 13.47 -13.16 C:10002 15.34 -14.86 C:3 18.70 -9.41 C:1 17.43 -11.62 C:10 15.50 -12.56 C:10001 14.80 -13.58 C:4 17.43 -8.67 C:5 16.17 -9.41 C:9 16.17 -10.86 C:8 14.80 -11.33 23 1 -1 24 2 -1 3 11 1 4 17 1 5 15 2 6 16 2 7 17 1 18 8 -1 9 10 2 9 23 1 10 25 1 11 15 1 12 18 1 12 19 1 13 19 1 13 20 1 14 16 1 25 14 -1 15 22 1 16 21 1 21 17 -2 18 22 1 19 24 1 20 21 1 25 20 -2 22 23 1 23 24 1 24 25 1', '25 28 H 16.17 -8.35 H 16.17 -11.86 C 18.64 -5.19 C 16.73 -15.03 O 16.17 -6.60 O 12.34 -13.98 O 14.49 -15.97 O 19.92 -8.73 C 14.80 -8.96 C 13.93 -10.12 O 18.64 -6.60 O 18.70 -10.86 O 17.01 -13.06 O 13.47 -11.78 C 17.43 -7.29 C 13.47 -13.16 C 15.34 -14.86 C 18.70 -9.41 C 17.43 -11.62 C 15.50 -12.56 C 14.80 -13.58 C 17.43 -8.67 C 16.17 -9.41 C 16.17 -10.86 C 14.80 -11.33 23 1 -1 24 2 -1 3 11 1 4 17 1 5 15 2 6 16 2 7 17 1 18 8 -1 9 10 2 9 23 1 10 25 1 11 15 1 12 18 1 12 19 1 13 19 1 13 20 1 14 16 1 25 14 -1 15 22 1 16 21 1 21 17 -2 18 22 1 19 24 1 20 21 1 25 20 -2 22 23 1 23 24 1 24 25 1', '25 28 H 16.17 -8.35 H 16.17 -11.86 C:52 18.64 -5.19 C:22 16.73 -15.03 O 16.17 -6.60 O 12.34 -13.98 O 14.49 -15.97 O 19.92 -8.73 C:132 14.80 -8.96 C:138 13.93 -10.12 O 18.64 -6.60 O 18.70 -10.86 O 17.01 -13.06 O 13.47 -11.78 C:173 17.43 -7.29 C:177 13.47 -13.16 C:66 15.34 -14.86 C:92 18.70 -9.41 C:99 17.43 -11.62 C:83 15.50 -12.56 C:56 14.80 -13.58 C:47 17.43 -8.67 C:43 16.17 -9.41 C:54 16.17 -10.86 C:105 14.80 -11.33 23 1 -1 24 2 -1 3 11 1 4 17 1 5 15 2 6 16 2 7 17 1 18 8 -1 9 10 2 9 23 1 10 25 1 11 15 1 12 18 1 12 19 1 13 19 1 13 20 1 14 16 1 25 14 -1 15 22 1 16 21 1 21 17 -2 18 22 1 19 24 1 20 21 1 25 20 -2 22 23 1 23 24 1 24 25 1', 'C15H18O8', 326.172, 'P', 'cpb84_2947', 3162, '', '', '2', 12, NULL, NULL),
(12209, '', '2(E),4-Ochtodien-1,6(R*)-diol', 'Terpenoids', 'Monoterpenoids', 'Ochtodanes', '[CH3:9][C@@:7]1([CH3:10])[CH2:8][C:3](=[CH:2][CH2:1]O)[CH:4]=[CH:5][C@@H:6]1O', 'C[C@@]1(C)CC(=CCO)C=C[C@@H]1O', '[CH3:27][C@@:35]1([CH3:21])[CH2:36][C:136](=[CH:131][CH2:59]O)[CH:128]=[CH:130][C@@H:74]1O', '12 12 C:9 15.17 -13.15 C:10 13.59 -13.15 O 19.20 -9.15 O 11.98 -11.94 C:4 14.38 -9.15 C:5 13.18 -9.86 C:2 16.79 -9.15 C:1 18.01 -9.86 C:8 15.58 -11.25 C:3 15.58 -9.86 C:6 13.18 -11.25 C:7 14.38 -11.94 12 1 -2 12 2 -1 3 8 1 11 4 -1 5 6 2 5 10 1 6 11 1 7 8 1 7 10 2 9 10 1 9 12 1 11 12 1', '12 12 C 15.17 -13.15 C 13.59 -13.15 O 19.20 -9.15 O 11.98 -11.94 C 14.38 -9.15 C 13.18 -9.86 C 16.79 -9.15 C 18.01 -9.86 C 15.58 -11.25 C 15.58 -9.86 C 13.18 -11.25 C 14.38 -11.94 12 1 -2 12 2 -1 3 8 1 11 4 -1 5 6 2 5 10 1 6 11 1 7 8 1 7 10 2 9 10 1 9 12 1 11 12 1', '12 12 C:27 15.17 -13.15 C:21 13.59 -13.15 O 19.20 -9.15 O 11.98 -11.94 C:128 14.38 -9.15 C:130 13.18 -9.86 C:131 16.79 -9.15 C:59 18.01 -9.86 C:36 15.58 -11.25 C:136 15.58 -9.86 C:74 13.18 -11.25 C:35 14.38 -11.94 12 1 -2 12 2 -1 3 8 1 11 4 -1 5 6 2 5 10 1 6 11 1 7 8 1 7 10 2 9 10 1 9 12 1 11 12 1', 'C10H16O2', 168.106, 'C', 'joc80_3401_7', 3163, '', '', '2', 15, NULL, NULL),
(12210, '', '2(Z),4-Ochtodien-1,6(R*)-diol', 'Terpenoids', 'Monoterpenoids', 'Ochtodanes', '[CH3:10][C@:7]1([CH3:9])[CH2:8][C:3](=[CH:2][CH2:1]O)[CH:4]=[CH:5][C@@H:6]1O', 'C[C@]1(C)CC(=CCO)C=C[C@@H]1O', '[CH3:21][C@:35]1([CH3:27])[CH2:43][C:135](=[CH:131][CH2:58]O)[CH:124]=[CH:126][C@@H:74]1O', '12 12 C:10 14.16 -14.22 C:9 15.74 -14.22 O 18.57 -8.14 O 12.55 -13.01 C:4 14.95 -10.22 C:5 13.75 -10.93 C:2 17.37 -10.22 C:1 17.37 -8.84 C:8 16.16 -12.32 C:3 16.16 -10.93 C:6 13.75 -12.32 C:7 14.95 -13.01 12 1 -1 12 2 -2 3 8 1 11 4 -1 5 6 2 5 10 1 6 11 1 7 8 1 7 10 2 9 10 1 9 12 1 11 12 1', '12 12 C 14.16 -14.22 C 15.74 -14.22 O 18.57 -8.14 O 12.55 -13.01 C 14.95 -10.22 C 13.75 -10.93 C 17.37 -10.22 C 17.37 -8.84 C 16.16 -12.32 C 16.16 -10.93 C 13.75 -12.32 C 14.95 -13.01 12 1 -1 12 2 -2 3 8 1 11 4 -1 5 6 2 5 10 1 6 11 1 7 8 1 7 10 2 9 10 1 9 12 1 11 12 1', '12 12 C:21 14.16 -14.22 C:27 15.74 -14.22 O 18.57 -8.14 O 12.55 -13.01 C:124 14.95 -10.22 C:126 13.75 -10.93 C:131 17.37 -10.22 C:58 17.37 -8.84 C:43 16.16 -12.32 C:135 16.16 -10.93 C:74 13.75 -12.32 C:35 14.95 -13.01 12 1 -1 12 2 -2 3 8 1 11 4 -1 5 6 2 5 10 1 6 11 1 7 8 1 7 10 2 9 10 1 9 12 1 11 12 1', 'C10H16O2', 168.106, 'C+C', 'joc80_3401_7', 3163, '', '', '2', 15, NULL, NULL),
(12211, '', '1,3(8)-Ochtodien-5(R*),6(R*)-diol', 'Terpenoids', 'Monoterpenoids', 'Ochtodanes', '[CH2:1]=[CH:2][C:3]1=[CH:8][C@@:7]([CH3:9])([CH3:10])[CH:6](O)[CH:5](O)[CH2:4]1', 'C=CC1=C[C@@](C)(C)C(O)C(O)C1', '[CH2:113]=[CH:120][C:136]1=[CH:138][C@@:35]([CH3:28])([CH3:19])[CH:80](O)[CH:72](O)[CH2:39]1', '12 12 C:1 17.96 -8.43 C:9 16.33 -13.81 C:10 14.75 -13.81 O 13.14 -9.83 O 13.14 -12.61 C:2 17.96 -9.81 C:8 16.74 -11.90 C:4 15.55 -9.81 C:3 16.74 -10.52 C:5 14.35 -10.52 C:6 14.35 -11.90 C:7 15.55 -12.60 1 6 2 12 2 -2 12 3 -1 4 10 1 5 11 1 6 9 1 7 9 2 7 12 1 8 9 1 8 10 1 10 11 1 11 12 1', '12 12 C 17.96 -8.43 C 16.33 -13.81 C 14.75 -13.81 O 13.14 -9.83 O 13.14 -12.61 C 17.96 -9.81 C 16.74 -11.90 C 15.55 -9.81 C 16.74 -10.52 C 14.35 -10.52 C 14.35 -11.90 C 15.55 -12.60 1 6 2 12 2 -2 12 3 -1 4 10 1 5 11 1 6 9 1 7 9 2 7 12 1 8 9 1 8 10 1 10 11 1 11 12 1', '12 12 C:113 17.96 -8.43 C:28 16.33 -13.81 C:19 14.75 -13.81 O 13.14 -9.83 O 13.14 -12.61 C:120 17.96 -9.81 C:138 16.74 -11.90 C:39 15.55 -9.81 C:136 16.74 -10.52 C:72 14.35 -10.52 C:80 14.35 -11.90 C:35 15.55 -12.60 1 6 2 12 2 -2 12 3 -1 4 10 1 5 11 1 6 9 1 7 9 2 7 12 1 8 9 1 8 10 1 10 11 1 11 12 1', 'C10H16O2', 168.106, 'C', 'joc80_3401_7', 3163, '', '', '2', 15, NULL, NULL),
(12212, '', '1,3(8)-Ochtodien-5,6(S*)-diol', 'Terpenoids', 'Monoterpenoids', 'Ochtodanes', '[CH2:1]=[CH:2][C:3]1=[CH:8][C@:7]([CH3:10])([CH3:9])[C@H:6](O)[CH:5](O)[CH2:4]1', 'C=CC1=C[C@](C)(C)[C@H](O)C(O)C1', '[CH2:113]=[CH:128][C:137]1=[CH:140][C@:35]([CH3:25])([CH3:27])[C@H:76](O)[CH:68](O)[CH2:34]1', '12 12 C:1 17.98 -8.43 C:10 14.78 -13.83 C:9 16.36 -13.83 O 13.16 -9.84 O 13.16 -12.63 C:2 17.98 -9.82 C:8 16.77 -11.92 C:4 15.58 -9.84 C:3 16.77 -10.52 C:5 14.37 -10.52 C:6 14.37 -11.92 C:7 15.58 -12.63 1 6 2 12 2 -1 12 3 -2 4 10 1 11 5 -2 6 9 1 7 9 2 7 12 1 8 9 1 8 10 1 10 11 1 11 12 1', '12 12 C 17.98 -8.43 C 14.78 -13.83 C 16.36 -13.83 O 13.16 -9.84 O 13.16 -12.63 C 17.98 -9.82 C 16.77 -11.92 C 15.58 -9.84 C 16.77 -10.52 C 14.37 -10.52 C 14.37 -11.92 C 15.58 -12.63 1 6 2 12 2 -1 12 3 -2 4 10 1 11 5 -2 6 9 1 7 9 2 7 12 1 8 9 1 8 10 1 10 11 1 11 12 1', '12 12 C:113 17.98 -8.43 C:25 14.78 -13.83 C:27 16.36 -13.83 O 13.16 -9.84 O 13.16 -12.63 C:128 17.98 -9.82 C:140 16.77 -11.92 C:34 15.58 -9.84 C:137 16.77 -10.52 C:68 14.37 -10.52 C:76 14.37 -11.92 C:35 15.58 -12.63 1 6 2 12 2 -1 12 3 -2 4 10 1 11 5 -2 6 9 1 7 9 2 7 12 1 8 9 1 8 10 1 10 11 1 11 12 1', 'C10H16O2', 168.106, 'C', 'joc80_3401_7', 3163, '', '', '2', 15, NULL, NULL),
(12213, '', '1,3(8)-Ochtodien-3,6(R*)-diol', 'Terpenoids', 'Monoterpenoids', 'Ochtodanes', '[CH2:1]=[CH:2][C:3]1(O)[CH:4]=[CH:5][C@@H:6](O)[C@@:7]([CH3:10])([CH3:9])[CH2:8]1', 'C=CC1(O)C=C[C@@H](O)[C@@](C)(C)C1', '[CH2:115]=[CH:140][C:75]1(O)[CH:125]=[CH:141][C@@H:73](O)[C@@:34]([CH3:30])([CH3:32])[CH2:46]1', '12 12 C:1 17.97 -8.46 C:10 14.78 -13.84 C:9 16.37 -13.84 O 13.17 -12.64 O 17.97 -11.25 C:2 17.97 -9.84 C:5 14.38 -10.54 C:4 15.58 -9.84 C:8 16.77 -11.93 C:6 14.38 -11.93 C:7 15.58 -12.63 C:3 16.77 -10.54 1 6 2 11 2 -1 11 3 -2 10 4 -2 5 12 1 6 12 1 7 8 2 7 10 1 8 12 1 9 11 1 9 12 1 10 11 1', '12 12 C 17.97 -8.46 C 14.78 -13.84 C 16.37 -13.84 O 13.17 -12.64 O 17.97 -11.25 C 17.97 -9.84 C 14.38 -10.54 C 15.58 -9.84 C 16.77 -11.93 C 14.38 -11.93 C 15.58 -12.63 C 16.77 -10.54 1 6 2 11 2 -1 11 3 -2 10 4 -2 5 12 1 6 12 1 7 8 2 7 10 1 8 12 1 9 11 1 9 12 1 10 11 1', '12 12 C:115 17.97 -8.46 C:30 14.78 -13.84 C:32 16.37 -13.84 O 13.17 -12.64 O 17.97 -11.25 C:140 17.97 -9.84 C:141 14.38 -10.54 C:125 15.58 -9.84 C:46 16.77 -11.93 C:73 14.38 -11.93 C:34 15.58 -12.63 C:75 16.77 -10.54 1 6 2 11 2 -1 11 3 -2 10 4 -2 5 12 1 6 12 1 7 8 2 7 10 1 8 12 1 9 11 1 9 12 1 10 11 1', 'C10H16O2', 168.106, 'C', 'joc80_3401_7', 3163, '', '', '2', 15, NULL, NULL),
(12214, '', '1-Chloro-2(E),4-Ochtodien-6(R*)-ol', 'Terpenoids', 'Monoterpenoids', 'Ochtodanes', '[CH3:9][C@@:7]1([CH3:10])[CH2:8][C:3](=[CH:2][CH2:1]Cl)[CH:4]=[CH:5][C@@H:6]1O', 'C[C@@]1(C)CC(=CCCl)C=C[C@@H]1O', '[CH3:27][C@@:35]1([CH3:21])[CH2:37][C:136](=[CH:131][CH2:66]Cl)[CH:126]=[CH:129][C@@H:74]1O', '12 12 C:9 15.16 -13.14 C:10 13.57 -13.14 O 11.97 -11.94 Cl 19.19 -9.15 C:4 14.37 -9.15 C:5 13.18 -9.85 C:2 16.79 -9.15 C:1 18.01 -9.85 C:8 15.58 -11.24 C:3 15.58 -9.85 C:6 13.18 -11.24 C:7 14.37 -11.94 12 1 -2 12 2 -1 11 3 -1 4 8 1 5 6 2 5 10 1 6 11 1 7 8 1 7 10 2 9 10 1 9 12 1 11 12 1', '12 12 C 15.16 -13.14 C 13.57 -13.14 O 11.97 -11.94 Cl 19.19 -9.15 C 14.37 -9.15 C 13.18 -9.85 C 16.79 -9.15 C 18.01 -9.85 C 15.58 -11.24 C 15.58 -9.85 C 13.18 -11.24 C 14.37 -11.94 12 1 -2 12 2 -1 11 3 -1 4 8 1 5 6 2 5 10 1 6 11 1 7 8 1 7 10 2 9 10 1 9 12 1 11 12 1', '12 12 C:27 15.16 -13.14 C:21 13.57 -13.14 O 11.97 -11.94 Cl 19.19 -9.15 C:126 14.37 -9.15 C:129 13.18 -9.85 C:131 16.79 -9.15 C:66 18.01 -9.85 C:37 15.58 -11.24 C:136 15.58 -9.85 C:74 13.18 -11.24 C:35 14.37 -11.94 12 1 -2 12 2 -1 11 3 -1 4 8 1 5 6 2 5 10 1 6 11 1 7 8 1 7 10 2 9 10 1 9 12 1 11 12 1', 'C10H15ClO', 186.559, 'C', 'joc80_3401_7', 3163, '', '', '2', 15, NULL, NULL),
(12215, '', '6(S*)-Bromo-1,4(R*)-oxido-3(8)(E)-Ochtodien-2(R*)-ol', 'Terpenoids', 'Monoterpenoids', 'Ochtodanes', '[CH3:10][C@:7]2([CH3:9])[CH:8]=[C:3]1[C@@H:2](O)[CH2:1]O[C@@H:4]1[CH2:5][C@@H:6]2Br', 'C[C@]2(C)C=C1[C@@H](O)CO[C@@H]1C[C@@H]2Br', '[CH3:25][C@:38]2([CH3:28])[CH:131]=[C:139]1[C@@H:72](O)[CH2:75]O[C@@H:75]1[CH2:37][C@@H:57]2Br', '13 14 C:10 14.10 -13.81 C:9 15.79 -13.89 O 18.59 -9.92 Br 12.58 -12.62 C:8 16.19 -11.92 C:1 16.67 -8.35 C:5 13.80 -10.54 O 15.30 -8.49 C:3 16.19 -10.54 C:2 17.22 -9.62 C:6 13.80 -11.92 C:4 15.00 -9.83 C:7 15.00 -12.62 13 1 -1 13 2 -2 10 3 -2 11 4 -1 5 9 2 5 13 1 6 8 1 6 10 1 7 11 1 7 12 1 12 8 -1 9 10 1 9 12 1 11 13 1', '13 14 C 14.10 -13.81 C 15.79 -13.89 O 18.59 -9.92 Br 12.58 -12.62 C 16.19 -11.92 C 16.67 -8.35 C 13.80 -10.54 O 15.30 -8.49 C 16.19 -10.54 C 17.22 -9.62 C 13.80 -11.92 C 15.00 -9.83 C 15.00 -12.62 13 1 -1 13 2 -2 10 3 -2 11 4 -1 5 9 2 5 13 1 6 8 1 6 10 1 7 11 1 7 12 1 12 8 -1 9 10 1 9 12 1 11 13 1', '13 14 C:25 14.10 -13.81 C:28 15.79 -13.89 O 18.59 -9.92 Br 12.58 -12.62 C:131 16.19 -11.92 C:75 16.67 -8.35 C:37 13.80 -10.54 O 15.30 -8.49 C:139 16.19 -10.54 C:72 17.22 -9.62 C:57 13.80 -11.92 C:75 15.00 -9.83 C:38 15.00 -12.62 13 1 -1 13 2 -2 10 3 -2 11 4 -1 5 9 2 5 13 1 6 8 1 6 10 1 7 11 1 7 12 1 12 8 -1 9 10 1 9 12 1 11 13 1', 'C10H15BrO2', 247.01, 'C', 'joc80_3401_7', 3163, '', '', '2', 15, 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
(12216, '', '6(S*)-Bromo-1,4(R*)-oxido-3(8)(E)-Ochtodien-2(S*)-ol', 'Terpenoids', 'Monoterpenoids', 'Ochtodanes', '[CH3:10][C@:7]2([CH3:9])[CH:8]=[C:3]1[C@H:2](O)[CH2:1]O[C@@H:4]1[CH2:5][C@@H:6]2Br', 'C[C@]2(C)C=C1[C@H](O)CO[C@@H]1C[C@@H]2Br', '[CH3:25][C@:38]2([CH3:28])[CH:130]=[C:141]1[C@H:71](O)[CH2:75]O[C@@H:77]1[CH2:37][C@@H:57]2Br', '13 14 C:10 14.10 -13.81 C:9 15.79 -13.89 O 18.59 -9.92 Br 12.58 -12.62 C:8 16.19 -11.92 C:1 16.67 -8.35 C:5 13.80 -10.54 O 15.30 -8.49 C:3 16.19 -10.54 C:2 17.22 -9.62 C:6 13.80 -11.92 C:4 15.00 -9.83 C:7 15.00 -12.62 13 1 -1 13 2 -2 10 3 -1 11 4 -1 5 9 2 5 13 1 6 8 1 6 10 1 7 11 1 7 12 1 12 8 -1 9 10 1 9 12 1 11 13 1', '13 14 C 14.10 -13.81 C 15.79 -13.89 O 18.59 -9.92 Br 12.58 -12.62 C 16.19 -11.92 C 16.67 -8.35 C 13.80 -10.54 O 15.30 -8.49 C 16.19 -10.54 C 17.22 -9.62 C 13.80 -11.92 C 15.00 -9.83 C 15.00 -12.62 13 1 -1 13 2 -2 10 3 -1 11 4 -1 5 9 2 5 13 1 6 8 1 6 10 1 7 11 1 7 12 1 12 8 -1 9 10 1 9 12 1 11 13 1', '13 14 C:25 14.10 -13.81 C:28 15.79 -13.89 O 18.59 -9.92 Br 12.58 -12.62 C:130 16.19 -11.92 C:75 16.67 -8.35 C:37 13.80 -10.54 O 15.30 -8.49 C:141 16.19 -10.54 C:71 17.22 -9.62 C:57 13.80 -11.92 C:77 15.00 -9.83 C:38 15.00 -12.62 13 1 -1 13 2 -2 10 3 -1 11 4 -1 5 9 2 5 13 1 6 8 1 6 10 1 7 11 1 7 12 1 12 8 -1 9 10 1 9 12 1 11 13 1', 'C10H15BrO2', 247.01, 'C', 'joc80_3401_7', 3163, '', '', '2', 15, NULL, NULL),
(12217, '', '6(S*)-Bromo-1,4(R*)-oxido-2(Z)-Ochtodien-8(S*)-ol', 'Terpenoids', 'Monoterpenoids', 'Ochtodanes', '[CH3:10][C@:7]2([CH3:9])[C@@H:8](O)[C:3]1=[CH:2][CH2:1]O[C@@H:4]1[CH2:5][C@@H:6]2Br', 'C[C@]2(C)[C@@H](O)C1=CCO[C@@H]1C[C@@H]2Br', '[CH3:20][C@:9999]2([CH3:26])[C@@H:74](O)[C:9999]1=[CH:122][CH2:76]O[C@@H:82]1[CH2:42][C@@H:56]2Br', '13 14 C:10 14.66 -13.81 C:9 16.34 -13.89 O 17.96 -12.62 Br 13.14 -12.62 C:2 17.77 -9.62 C:1 17.22 -8.35 C:5 14.36 -10.54 O 15.85 -8.49 C:3 16.74 -10.54 C:8 16.74 -11.92 C:6 14.36 -11.92 C:4 15.55 -9.83 C:7 15.55 -12.62 13 1 -1 13 2 -2 10 3 -2 11 4 -1 5 6 1 5 9 2 6 8 1 7 11 1 7 12 1 12 8 -1 9 10 1 9 12 1 10 13 1 11 13 1', '13 14 C 14.66 -13.81 C 16.34 -13.89 O 17.96 -12.62 Br 13.14 -12.62 C 17.77 -9.62 C 17.22 -8.35 C 14.36 -10.54 O 15.85 -8.49 C 16.74 -10.54 C 16.74 -11.92 C 14.36 -11.92 C 15.55 -9.83 C 15.55 -12.62 13 1 -1 13 2 -2 10 3 -2 11 4 -1 5 6 1 5 9 2 6 8 1 7 11 1 7 12 1 12 8 -1 9 10 1 9 12 1 10 13 1 11 13 1', '13 14 C:20 14.66 -13.81 C:26 16.34 -13.89 O 17.96 -12.62 Br 13.14 -12.62 C:122 17.77 -9.62 C:76 17.22 -8.35 C:42 14.36 -10.54 O 15.85 -8.49 C 16.74 -10.54 C:74 16.74 -11.92 C:56 14.36 -11.92 C:82 15.55 -9.83 C 15.55 -12.62 13 1 -1 13 2 -2 10 3 -2 11 4 -1 5 6 1 5 9 2 6 8 1 7 11 1 7 12 1 12 8 -1 9 10 1 9 12 1 10 13 1 11 13 1', 'C10H15BrO2', 247.01, 'C', 'joc80_3401_7', 3163, '', '', '2', 15, NULL, NULL),
(12218, '', '(2R*,3(8)E,4S*,6R*)-6-Bromo-2-chloro-1,4-oxido-3(8)-ochtodene', 'Terpenoids', 'Monoterpenoids', 'Ochtodanes', '[CH3:9][C@@:7]2([CH3:10])[CH:8]=[C:3]1[C@H:2](Cl)[CH2:1]O[C@H:4]1[CH2:5][C@H:6]2Br', 'C[C@@]2(C)C=C1[C@H](Cl)CO[C@H]1C[C@H]2Br', '[CH3:28][C@@:38]2([CH3:25])[CH:132]=[C:138]1[C@H:57](Cl)[CH2:76]O[C@H:75]1[CH2:37][C@H:57]2Br', '13 14 C:9 15.77 -13.93 C:10 14.08 -13.85 Cl 18.57 -9.96 Br 12.57 -12.66 C:8 16.17 -11.96 C:1 16.65 -8.40 C:5 13.78 -10.58 O 15.28 -8.54 C:3 16.17 -10.58 C:2 17.20 -9.67 C:6 13.78 -11.96 C:4 14.98 -9.88 C:7 14.98 -12.66 13 1 -2 13 2 -1 10 3 -1 11 4 -2 5 9 2 5 13 1 6 8 1 6 10 1 7 11 1 7 12 1 12 8 -2 9 10 1 9 12 1 11 13 1', '13 14 C 15.77 -13.93 C 14.08 -13.85 Cl 18.57 -9.96 Br 12.57 -12.66 C 16.17 -11.96 C 16.65 -8.40 C 13.78 -10.58 O 15.28 -8.54 C 16.17 -10.58 C 17.20 -9.67 C 13.78 -11.96 C 14.98 -9.88 C 14.98 -12.66 13 1 -2 13 2 -1 10 3 -1 11 4 -2 5 9 2 5 13 1 6 8 1 6 10 1 7 11 1 7 12 1 12 8 -2 9 10 1 9 12 1 11 13 1', '13 14 C:28 15.77 -13.93 C:25 14.08 -13.85 Cl 18.57 -9.96 Br 12.57 -12.66 C:132 16.17 -11.96 C:76 16.65 -8.40 C:37 13.78 -10.58 O 15.28 -8.54 C:138 16.17 -10.58 C:57 17.20 -9.67 C:57 13.78 -11.96 C:75 14.98 -9.88 C:38 14.98 -12.66 13 1 -2 13 2 -1 10 3 -1 11 4 -2 5 9 2 5 13 1 6 8 1 6 10 1 7 11 1 7 12 1 12 8 -2 9 10 1 9 12 1 11 13 1', 'C10H14BrClO', 265.463, 'C', 'ajc87_1893_0', 3164, '', '', '2', 15, NULL, NULL),
(12219, 'Chondrocole A', '', 'Terpenoids', 'Monoterpenoids', 'Ochtodanes', '[CH3:10][C@:7]2([CH3:9])[C@@H:8](Cl)[C:3]1=[CH:2][CH2:1]O[C@@H:4]1[CH2:5][C@@H:6]2Br', 'C[C@]2(C)[C@@H](Cl)C1=CCO[C@@H]1C[C@@H]2Br', '[CH3:21][C@:42]2([CH3:28])[C@@H:64](Cl)[C:138]1=[CH:122][CH2:75]O[C@@H:81]1[CH2:42][C@@H:54]2Br', '13 14 C:10 14.66 -13.81 C:9 16.34 -13.89 Cl 17.96 -12.62 Br 13.14 -12.62 C:2 17.77 -9.62 C:1 17.22 -8.35 C:5 14.36 -10.54 O 15.85 -8.49 C:3 16.74 -10.54 C:8 16.74 -11.92 C:6 14.36 -11.92 C:4 15.55 -9.83 C:7 15.55 -12.62 13 1 -1 13 2 -2 10 3 -2 11 4 -1 5 6 1 5 9 2 6 8 1 7 11 1 7 12 1 12 8 -1 9 10 1 9 12 1 10 13 1 11 13 1', '13 14 C 14.66 -13.81 C 16.34 -13.89 Cl 17.96 -12.62 Br 13.14 -12.62 C 17.77 -9.62 C 17.22 -8.35 C 14.36 -10.54 O 15.85 -8.49 C 16.74 -10.54 C 16.74 -11.92 C 14.36 -11.92 C 15.55 -9.83 C 15.55 -12.62 13 1 -1 13 2 -2 10 3 -2 11 4 -1 5 6 1 5 9 2 6 8 1 7 11 1 7 12 1 12 8 -1 9 10 1 9 12 1 10 13 1 11 13 1', '13 14 C:21 14.66 -13.81 C:28 16.34 -13.89 Cl 17.96 -12.62 Br 13.14 -12.62 C:122 17.77 -9.62 C:75 17.22 -8.35 C:42 14.36 -10.54 O 15.85 -8.49 C:138 16.74 -10.54 C:64 16.74 -11.92 C:54 14.36 -11.92 C:81 15.55 -9.83 C:42 15.55 -12.62 13 1 -1 13 2 -2 10 3 -2 11 4 -1 5 6 1 5 9 2 6 8 1 7 11 1 7 12 1 12 8 -1 9 10 1 9 12 1 10 13 1 11 13 1', 'C10H14BrClO', 265.463, 'C', 'joc80_3401_7', 3163, '', '', '2', 15, NULL, NULL),
(12220, 'Chondrocole C', '', 'Terpenoids', 'Monoterpenoids', 'Ochtodanes', '[CH3:9][C@:7]2([CH3:10])[C@@H:6](Br)[CH2:5][C@H:4]1O[CH2:1][CH:2]=[C:3]1[C@H:8]2Br', 'C[C@]2(C)[C@@H](Br)C[C@H]1OCC=C1[C@H]2Br', '[CH3:29][C@:44]2([CH3:16])[C@@H:55](Br)[CH2:41][C@H:83]1O[CH2:75][CH:125]=[C:138]1[C@H:56]2Br', '13 14 C:9 16.34 -13.89 C:10 14.66 -13.81 Br 13.14 -12.62 Br 17.96 -12.62 C:2 17.77 -9.62 C:1 17.22 -8.35 C:5 14.36 -10.54 O 15.85 -8.49 C:3 16.74 -10.54 C:6 14.36 -11.92 C:8 16.74 -11.92 C:4 15.55 -9.83 C:7 15.55 -12.62 13 1 -2 13 2 -1 10 3 -1 11 4 -1 5 6 1 5 9 2 6 8 1 7 10 1 7 12 1 12 8 -1 9 11 1 9 12 1 10 13 1 11 13 1', '13 14 C 16.34 -13.89 C 14.66 -13.81 Br 13.14 -12.62 Br 17.96 -12.62 C 17.77 -9.62 C 17.22 -8.35 C 14.36 -10.54 O 15.85 -8.49 C 16.74 -10.54 C 14.36 -11.92 C 16.74 -11.92 C 15.55 -9.83 C 15.55 -12.62 13 1 -2 13 2 -1 10 3 -1 11 4 -1 5 6 1 5 9 2 6 8 1 7 10 1 7 12 1 12 8 -1 9 11 1 9 12 1 10 13 1 11 13 1', '13 14 C:29 16.34 -13.89 C:16 14.66 -13.81 Br 13.14 -12.62 Br 17.96 -12.62 C:125 17.77 -9.62 C:75 17.22 -8.35 C:41 14.36 -10.54 O 15.85 -8.49 C:138 16.74 -10.54 C:55 14.36 -11.92 C:56 16.74 -11.92 C:83 15.55 -9.83 C:44 15.55 -12.62 13 1 -2 13 2 -1 10 3 -1 11 4 -1 5 6 1 5 9 2 6 8 1 7 10 1 7 12 1 12 8 -1 9 11 1 9 12 1 10 13 1 11 13 1', 'C10H14Br2O', 309.914, 'C', 'joc80_3401_7', 3163, '', '', '2', 15, NULL, NULL),
(12221, '', '1,6(S*)-Dibromo-1(E),3(8)(Z)-Ochtodien-4(R*)-ol', 'Terpenoids', 'Monoterpenoids', 'Ochtodanes', '[CH3:9][C@@:7]1([CH3:10])[CH:8]=[C:3]([CH:2]=[CH:1]Br)[C@H:4](O)[CH2:5][C@@H:6]1Br', 'C[C@@]1(C)C=C(C=CBr)[C@H](O)C[C@@H]1Br', '[CH3:29][C@@:38]1([CH3:25])[CH:139]=[C:135]([CH:136]=[CH:108]Br)[C@H:67](O)[CH2:40][C@@H:58]1Br', '13 13 C:9 15.75 -14.16 C:10 14.15 -14.16 O 14.96 -8.77 Br 18.57 -8.09 Br 12.54 -12.95 C:1 17.37 -8.77 C:2 17.37 -10.15 C:8 16.16 -12.25 C:5 13.75 -10.86 C:3 16.16 -10.86 C:4 14.96 -10.15 C:6 13.75 -12.25 C:7 14.96 -12.95 13 1 -2 13 2 -1 11 3 -1 4 6 1 12 5 -1 6 7 2 7 10 1 8 10 2 8 13 1 9 11 1 9 12 1 10 11 1 12 13 1', '13 13 C 15.75 -14.16 C 14.15 -14.16 O 14.96 -8.77 Br 18.57 -8.09 Br 12.54 -12.95 C 17.37 -8.77 C 17.37 -10.15 C 16.16 -12.25 C 13.75 -10.86 C 16.16 -10.86 C 14.96 -10.15 C 13.75 -12.25 C 14.96 -12.95 13 1 -2 13 2 -1 11 3 -1 4 6 1 12 5 -1 6 7 2 7 10 1 8 10 2 8 13 1 9 11 1 9 12 1 10 11 1 12 13 1', '13 13 C:29 15.75 -14.16 C:25 14.15 -14.16 O 14.96 -8.77 Br 18.57 -8.09 Br 12.54 -12.95 C:108 17.37 -8.77 C:136 17.37 -10.15 C:139 16.16 -12.25 C:40 13.75 -10.86 C:135 16.16 -10.86 C:67 14.96 -10.15 C:58 13.75 -12.25 C:38 14.96 -12.95 13 1 -2 13 2 -1 11 3 -1 4 6 1 12 5 -1 6 7 2 7 10 1 8 10 2 8 13 1 9 11 1 9 12 1 10 11 1 12 13 1', 'C10H14Br2O', 309.914, 'C', 'joc80_3401_7', 3163, '', '', '2', 15, NULL, NULL),
(12222, '', '1,6(S*)-Dibromo-1(E),3(8)(Z)-Ochtodien-4(S*)-ol', 'Terpenoids', 'Monoterpenoids', 'Ochtodanes', '[CH3:9][C@@:7]1([CH3:10])[CH:8]=[C:3]([CH:2]=[CH:1]Br)[C@@H:4](O)[CH2:5][C@@H:6]1Br', 'C[C@@]1(C)C=C(C=CBr)[C@@H](O)C[C@@H]1Br', '[CH3:28][C@@:38]1([CH3:23])[CH:141]=[C:133]([CH:137]=[CH:107]Br)[C@@H:65](O)[CH2:39][C@@H:57]1Br', '13 13 C:9 15.75 -14.16 C:10 14.15 -14.16 O 14.96 -8.77 Br 18.57 -8.09 Br 12.54 -12.95 C:1 17.37 -8.77 C:2 17.37 -10.15 C:8 16.16 -12.25 C:5 13.75 -10.86 C:3 16.16 -10.86 C:4 14.96 -10.15 C:6 13.75 -12.25 C:7 14.96 -12.95 13 1 -2 13 2 -1 11 3 -2 4 6 1 12 5 -1 6 7 2 7 10 1 8 10 2 8 13 1 9 11 1 9 12 1 10 11 1 12 13 1', '13 13 C 15.75 -14.16 C 14.15 -14.16 O 14.96 -8.77 Br 18.57 -8.09 Br 12.54 -12.95 C 17.37 -8.77 C 17.37 -10.15 C 16.16 -12.25 C 13.75 -10.86 C 16.16 -10.86 C 14.96 -10.15 C 13.75 -12.25 C 14.96 -12.95 13 1 -2 13 2 -1 11 3 -2 4 6 1 12 5 -1 6 7 2 7 10 1 8 10 2 8 13 1 9 11 1 9 12 1 10 11 1 12 13 1', '13 13 C:28 15.75 -14.16 C:23 14.15 -14.16 O 14.96 -8.77 Br 18.57 -8.09 Br 12.54 -12.95 C:107 17.37 -8.77 C:137 17.37 -10.15 C:141 16.16 -12.25 C:39 13.75 -10.86 C:133 16.16 -10.86 C:65 14.96 -10.15 C:57 13.75 -12.25 C:38 14.96 -12.95 13 1 -2 13 2 -1 11 3 -2 4 6 1 12 5 -1 6 7 2 7 10 1 8 10 2 8 13 1 9 11 1 9 12 1 10 11 1 12 13 1', 'C10H14Br2O', 309.914, 'C', 'joc80_3401_7', 3163, '', '', '2', 15, NULL, NULL),
(12223, '', '1,6(S*)-Dibromo-8(S*)-Chloro-1(E),3(Z)-Ochtodiene', 'Terpenoids', 'Monoterpenoids', 'Ochtodanes', '[CH3:9][C@@:7]1([CH3:10])[C@@H:8](Cl)[C:3]([CH:2]=[CH:1]Br)=[CH:4][CH2:5][C@@H:6]1Br', 'C[C@@]1(C)[C@@H](Cl)C(C=CBr)=CC[C@@H]1Br', '[CH3:28][C@@:40]1([CH3:20])[C@@H:63](Cl)[C:135]([CH:130]=[CH:135]Br)=[CH:107][CH2:36][C@@H:54]1Br', '13 13 C:9 15.78 -14.19 C:10 14.19 -14.19 Cl 17.40 -12.99 Br 18.60 -8.12 Br 12.58 -12.99 C:1 17.40 -8.81 C:2 17.40 -10.19 C:4 14.99 -10.19 C:5 13.78 -10.90 C:3 16.19 -10.90 C:8 16.19 -12.28 C:6 13.78 -12.28 C:7 14.99 -12.99 13 1 -2 13 2 -1 11 3 -2 4 6 1 12 5 -1 6 7 2 7 10 1 8 9 1 8 10 2 9 12 1 10 11 1 11 13 1 12 13 1', '13 13 C 15.78 -14.19 C 14.19 -14.19 Cl 17.40 -12.99 Br 18.60 -8.12 Br 12.58 -12.99 C 17.40 -8.81 C 17.40 -10.19 C 14.99 -10.19 C 13.78 -10.90 C 16.19 -10.90 C 16.19 -12.28 C 13.78 -12.28 C 14.99 -12.99 13 1 -2 13 2 -1 11 3 -2 4 6 1 12 5 -1 6 7 2 7 10 1 8 9 1 8 10 2 9 12 1 10 11 1 11 13 1 12 13 1', '13 13 C:28 15.78 -14.19 C:20 14.19 -14.19 Cl 17.40 -12.99 Br 18.60 -8.12 Br 12.58 -12.99 C:135 17.40 -8.81 C:130 17.40 -10.19 C:107 14.99 -10.19 C:36 13.78 -10.90 C:135 16.19 -10.90 C:63 16.19 -12.28 C:54 13.78 -12.28 C:40 14.99 -12.99 13 1 -2 13 2 -1 11 3 -2 4 6 1 12 5 -1 6 7 2 7 10 1 8 9 1 8 10 2 9 12 1 10 11 1 11 13 1 12 13 1', 'C10H13Br2Cl', 328.368, 'C', 'joc80_3401_7', 3163, '', '', '2', 15, NULL, NULL),
(12224, '', '2-Chloro-1,6(S*)-Dibromo-3(8)(Z)-Ochtoden-4(R*)-ol', 'Terpenoids', 'Monoterpenoids', 'Ochtodanes', '[CH3:9][C@@:7]1([CH3:10])[CH:8]=[C:3]([CH:2](Cl)[CH2:1]Br)[C@H:4](O)[CH2:5][C@@H:6]1Br', 'C[C@@]1(C)C=C(C(Cl)CBr)[C@H](O)C[C@@H]1Br', '[CH3:28][C@@:38]1([CH3:24])[CH:137]=[C:135]([CH:58](Cl)[CH2:41]Br)[C@H:67](O)[CH2:33][C@@H:57]1Br', '14 14 C:9 15.72 -14.19 C:10 14.13 -14.19 O 14.92 -8.81 Cl 18.58 -10.88 Br 18.58 -8.13 Br 12.53 -12.99 C:8 16.13 -12.29 C:1 17.34 -8.82 C:5 13.72 -10.91 C:3 16.13 -10.91 C:4 14.92 -10.20 C:2 17.34 -10.20 C:6 13.72 -12.29 C:7 14.92 -12.99 14 1 -2 14 2 -1 11 3 -1 4 12 1 5 8 1 13 6 -1 7 10 2 7 14 1 8 12 1 9 11 1 9 13 1 10 11 1 10 12 1 13 14 1', '14 14 C 15.72 -14.19 C 14.13 -14.19 O 14.92 -8.81 Cl 18.58 -10.88 Br 18.58 -8.13 Br 12.53 -12.99 C 16.13 -12.29 C 17.34 -8.82 C 13.72 -10.91 C 16.13 -10.91 C 14.92 -10.20 C 17.34 -10.20 C 13.72 -12.29 C 14.92 -12.99 14 1 -2 14 2 -1 11 3 -1 4 12 1 5 8 1 13 6 -1 7 10 2 7 14 1 8 12 1 9 11 1 9 13 1 10 11 1 10 12 1 13 14 1', '14 14 C:28 15.72 -14.19 C:24 14.13 -14.19 O 14.92 -8.81 Cl 18.58 -10.88 Br 18.58 -8.13 Br 12.53 -12.99 C:137 16.13 -12.29 C:41 17.34 -8.82 C:33 13.72 -10.91 C:135 16.13 -10.91 C:67 14.92 -10.20 C:58 17.34 -10.20 C:57 13.72 -12.29 C:38 14.92 -12.99 14 1 -2 14 2 -1 11 3 -1 4 12 1 5 8 1 13 6 -1 7 10 2 7 14 1 8 12 1 9 11 1 9 13 1 10 11 1 10 12 1 13 14 1', 'C10H15Br2ClO', 346.367, 'C', 'joc80_3401_7', 3163, '', '', '2', 15, NULL, NULL),
(12226, '16a-Hydroxymollic acid', '', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:8]24[CH2:7][CH2:6][C@@:5]1([H])[C@:4]([CH3:29])([C:28](=O)O)[C@@H:3](O)[CH2:2][C@H:1](O)[C@@:10]13[CH2:19][C@@:9]23[CH2:11][CH2:12][C@:13]5([CH3:18])[C@:17]([H])([C@H:20]([CH3:21])[CH2:22][CH2:23][CH:24]=[C:25]([CH3:27])[CH3:26])[C@H:16](O)[CH2:15][C@@:14]45[CH3:30]', '[H][C@@]24CC[C@@]1([H])[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]13C[C@@]23CC[C@]5(C)[C@]([H])([C@H](C)CCC=C(C)C)[C@H](O)C[C@@]45C', '[H][C@@:50]24[CH2:27][CH2:24][C@@:38]1([H])[C@:56]([CH3:9])([C:181](=O)O)[C@@H:71](O)[CH2:38][C@H:73](O)[C@@:30]13[CH2:31][C@@:22]23[CH2:27][CH2:34][C@:48]5([CH3:20])[C@:63]([H])([C@H:36]([CH3:19])[CH2:37][CH2:27][CH:126]=[C:132]([CH3:18])[CH3:26])[C@H:78](O)[CH2:49][C@@:48]45[CH3:21]', '38 42 H 14.62 -9.65 H 12.16 -13.32 H 17.05 -9.09 C:27 21.94 -9.74 C:26 23.81 -8.07 C:21 16.72 -5.78 C:18 15.90 -7.21 C:30 15.90 -11.45 C:29 9.98 -14.15 O 13.14 -14.15 O 11.14 -15.38 O 19.47 -9.35 O 8.47 -12.91 O 10.92 -8.66 C:24 21.42 -7.31 C:23 20.03 -7.61 C:22 19.08 -6.53 C:7 14.62 -12.20 C:6 13.41 -12.91 C:12 14.62 -7.91 C:11 13.41 -8.66 C:2 9.68 -10.75 C:15 17.20 -10.48 C:19 12.16 -9.35 C:25 22.38 -8.36 C:28 11.74 -14.15 C:20 17.66 -6.85 C:16 18.07 -9.35 C:3 9.68 -12.20 C:1 10.92 -10.06 C:8 14.62 -10.75 C:5 12.16 -12.20 C:17 17.20 -8.19 C:13 15.90 -8.66 C:14 15.90 -10.06 C:4 10.92 -12.91 C:9 13.41 -10.06 C:10 12.16 -10.75 31 1 -1 32 2 -2 33 3 -1 4 25 1 5 25 1 27 6 -2 34 7 -1 35 8 -2 36 9 -1 10 26 2 11 26 1 28 12 -2 29 13 -1 30 14 -2 15 16 1 15 25 2 16 17 1 17 27 1 18 19 1 18 31 1 19 32 1 20 21 1 20 34 1 21 37 1 22 29 1 22 30 1 23 28 1 23 35 1 37 24 -1 38 24 -1 36 26 -2 27 33 1 28 33 1 29 36 1 30 38 1 31 35 1 31 37 1 32 36 1 32 38 1 33 34 1 34 35 1 37 38 1', '38 42 H 14.62 -9.65 H 12.16 -13.32 H 17.05 -9.09 C 21.94 -9.74 C 23.81 -8.07 C 16.72 -5.78 C 15.90 -7.21 C 15.90 -11.45 C 9.98 -14.15 O 13.14 -14.15 O 11.14 -15.38 O 19.47 -9.35 O 8.47 -12.91 O 10.92 -8.66 C 21.42 -7.31 C 20.03 -7.61 C 19.08 -6.53 C 14.62 -12.20 C 13.41 -12.91 C 14.62 -7.91 C 13.41 -8.66 C 9.68 -10.75 C 17.20 -10.48 C 12.16 -9.35 C 22.38 -8.36 C 11.74 -14.15 C 17.66 -6.85 C 18.07 -9.35 C 9.68 -12.20 C 10.92 -10.06 C 14.62 -10.75 C 12.16 -12.20 C 17.20 -8.19 C 15.90 -8.66 C 15.90 -10.06 C 10.92 -12.91 C 13.41 -10.06 C 12.16 -10.75 31 1 -1 32 2 -2 33 3 -1 4 25 1 5 25 1 27 6 -2 34 7 -1 35 8 -2 36 9 -1 10 26 2 11 26 1 28 12 -2 29 13 -1 30 14 -2 15 16 1 15 25 2 16 17 1 17 27 1 18 19 1 18 31 1 19 32 1 20 21 1 20 34 1 21 37 1 22 29 1 22 30 1 23 28 1 23 35 1 37 24 -1 38 24 -1 36 26 -2 27 33 1 28 33 1 29 36 1 30 38 1 31 35 1 31 37 1 32 36 1 32 38 1 33 34 1 34 35 1 37 38 1', '38 42 H 14.62 -9.65 H 12.16 -13.32 H 17.05 -9.09 C:18 21.94 -9.74 C:26 23.81 -8.07 C:19 16.72 -5.78 C:20 15.90 -7.21 C:21 15.90 -11.45 C:9 9.98 -14.15 O 13.14 -14.15 O 11.14 -15.38 O 19.47 -9.35 O 8.47 -12.91 O 10.92 -8.66 C:126 21.42 -7.31 C:27 20.03 -7.61 C:37 19.08 -6.53 C:27 14.62 -12.20 C:24 13.41 -12.91 C:34 14.62 -7.91 C:27 13.41 -8.66 C:38 9.68 -10.75 C:49 17.20 -10.48 C:31 12.16 -9.35 C:132 22.38 -8.36 C:181 11.74 -14.15 C:36 17.66 -6.85 C:78 18.07 -9.35 C:71 9.68 -12.20 C:73 10.92 -10.06 C:50 14.62 -10.75 C:38 12.16 -12.20 C:63 17.20 -8.19 C:48 15.90 -8.66 C:48 15.90 -10.06 C:56 10.92 -12.91 C:22 13.41 -10.06 C:30 12.16 -10.75 31 1 -1 32 2 -2 33 3 -1 4 25 1 5 25 1 27 6 -2 34 7 -1 35 8 -2 36 9 -1 10 26 2 11 26 1 28 12 -2 29 13 -1 30 14 -2 15 16 1 15 25 2 16 17 1 17 27 1 18 19 1 18 31 1 19 32 1 20 21 1 20 34 1 21 37 1 22 29 1 22 30 1 23 28 1 23 35 1 37 24 -1 38 24 -1 36 26 -2 27 33 1 28 33 1 29 36 1 30 38 1 31 35 1 31 37 1 32 36 1 32 38 1 33 34 1 34 35 1 37 38 1', 'C30H48O5', 488.342, 'M', 'np02_872_1', 3166, '', '', '1', 1, NULL, NULL),
(12227, '15a-Hydroxymollic acid', '', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:17]4([C@H:20]([CH3:21])[CH2:22][CH2:23][CH:24]=[C:25]([CH3:26])[CH3:27])[CH2:16][C@H:15](O)[C@@:14]5([CH3:30])[C@:8]2([H])[CH2:7][CH2:6][C@@:5]1([H])[C@:4]([CH3:29])([C:28](=O)O)[C@@H:3](O)[CH2:2][C@H:1](O)[C@@:10]13[CH2:19][C@@:9]23[CH2:11][CH2:12][C@:13]45[CH3:18]', '[H][C@@]4([C@H](C)CCC=C(C)C)C[C@H](O)[C@@]5(C)[C@]2([H])CC[C@@]1([H])[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]13C[C@@]23CC[C@]45C', '[H][C@@:52]4([C@H:37]([CH3:19])[CH2:37][CH2:26][CH:126]=[C:132]([CH3:26])[CH3:18])[CH2:40][C@H:80](O)[C@@:47]5([CH3:12])[C@:51]2([H])[CH2:27][CH2:24][C@@:38]1([H])[C@:56]([CH3:9])([C:181](=O)O)[C@@H:72](O)[CH2:38][C@H:74](O)[C@@:30]13[CH2:31][C@@:22]23[CH2:26][CH2:35][C@:52]45[CH3:19]', '38 42 H 17.05 -9.09 H 14.62 -9.65 H 12.16 -13.32 C:26 23.81 -8.07 C:27 21.94 -9.74 C:21 16.72 -5.78 C:18 15.90 -7.21 C:29 9.98 -14.15 C:30 15.90 -11.45 O 13.14 -14.15 O 11.14 -15.38 O 8.47 -12.91 O 17.57 -11.83 O 10.92 -8.66 C:24 21.42 -7.31 C:23 20.03 -7.61 C:22 19.08 -6.53 C:7 14.62 -12.20 C:6 13.41 -12.91 C:12 14.62 -7.91 C:11 13.41 -8.66 C:2 9.68 -10.75 C:16 18.07 -9.35 C:19 12.16 -9.35 C:25 22.38 -8.36 C:28 11.74 -14.15 C:20 17.66 -6.85 C:3 9.68 -12.20 C:15 17.20 -10.48 C:1 10.92 -10.06 C:17 17.20 -8.19 C:8 14.62 -10.75 C:5 12.16 -12.20 C:13 15.90 -8.66 C:4 10.92 -12.91 C:14 15.90 -10.06 C:9 13.41 -10.06 C:10 12.16 -10.75 31 1 -1 32 2 -1 33 3 -2 4 25 1 5 25 1 27 6 -2 34 7 -1 35 8 -1 36 9 -2 10 26 2 11 26 1 28 12 -1 29 13 -2 30 14 -2 15 16 1 15 25 2 16 17 1 17 27 1 18 19 1 18 32 1 19 33 1 20 21 1 20 34 1 21 37 1 22 28 1 22 30 1 23 29 1 23 31 1 37 24 -1 38 24 -1 35 26 -2 27 31 1 28 35 1 29 36 1 30 38 1 31 34 1 32 36 1 32 37 1 33 35 1 33 38 1 34 36 1 37 38 1', '38 42 H 17.05 -9.09 H 14.62 -9.65 H 12.16 -13.32 C 23.81 -8.07 C 21.94 -9.74 C 16.72 -5.78 C 15.90 -7.21 C 9.98 -14.15 C 15.90 -11.45 O 13.14 -14.15 O 11.14 -15.38 O 8.47 -12.91 O 17.57 -11.83 O 10.92 -8.66 C 21.42 -7.31 C 20.03 -7.61 C 19.08 -6.53 C 14.62 -12.20 C 13.41 -12.91 C 14.62 -7.91 C 13.41 -8.66 C 9.68 -10.75 C 18.07 -9.35 C 12.16 -9.35 C 22.38 -8.36 C 11.74 -14.15 C 17.66 -6.85 C 9.68 -12.20 C 17.20 -10.48 C 10.92 -10.06 C 17.20 -8.19 C 14.62 -10.75 C 12.16 -12.20 C 15.90 -8.66 C 10.92 -12.91 C 15.90 -10.06 C 13.41 -10.06 C 12.16 -10.75 31 1 -1 32 2 -1 33 3 -2 4 25 1 5 25 1 27 6 -2 34 7 -1 35 8 -1 36 9 -2 10 26 2 11 26 1 28 12 -1 29 13 -2 30 14 -2 15 16 1 15 25 2 16 17 1 17 27 1 18 19 1 18 32 1 19 33 1 20 21 1 20 34 1 21 37 1 22 28 1 22 30 1 23 29 1 23 31 1 37 24 -1 38 24 -1 35 26 -2 27 31 1 28 35 1 29 36 1 30 38 1 31 34 1 32 36 1 32 37 1 33 35 1 33 38 1 34 36 1 37 38 1', '38 42 H 17.05 -9.09 H 14.62 -9.65 H 12.16 -13.32 C:26 23.81 -8.07 C:18 21.94 -9.74 C:19 16.72 -5.78 C:19 15.90 -7.21 C:9 9.98 -14.15 C:12 15.90 -11.45 O 13.14 -14.15 O 11.14 -15.38 O 8.47 -12.91 O 17.57 -11.83 O 10.92 -8.66 C:126 21.42 -7.31 C:26 20.03 -7.61 C:37 19.08 -6.53 C:27 14.62 -12.20 C:24 13.41 -12.91 C:35 14.62 -7.91 C:26 13.41 -8.66 C:38 9.68 -10.75 C:40 18.07 -9.35 C:31 12.16 -9.35 C:132 22.38 -8.36 C:181 11.74 -14.15 C:37 17.66 -6.85 C:72 9.68 -12.20 C:80 17.20 -10.48 C:74 10.92 -10.06 C:52 17.20 -8.19 C:51 14.62 -10.75 C:38 12.16 -12.20 C:52 15.90 -8.66 C:56 10.92 -12.91 C:47 15.90 -10.06 C:22 13.41 -10.06 C:30 12.16 -10.75 31 1 -1 32 2 -1 33 3 -2 4 25 1 5 25 1 27 6 -2 34 7 -1 35 8 -1 36 9 -2 10 26 2 11 26 1 28 12 -1 29 13 -2 30 14 -2 15 16 1 15 25 2 16 17 1 17 27 1 18 19 1 18 32 1 19 33 1 20 21 1 20 34 1 21 37 1 22 28 1 22 30 1 23 29 1 23 31 1 37 24 -1 38 24 -1 35 26 -2 27 31 1 28 35 1 29 36 1 30 38 1 31 34 1 32 36 1 32 37 1 33 35 1 33 38 1 34 36 1 37 38 1', 'C30H48O5', 488.342, 'M', 'np02_872_2', 3166, '', '', '1', 1, NULL, NULL),
(12228, '7b,16b-Dihydroxy-1,23-dideoxyjessic acid', '', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:5]35[CH2:6][C@H:7](O)[C@@:8]2([H])[C@:14]1([CH3:30])[CH2:15][C@H:16](O)[C@@:17]([H])([C@H:20]([CH3:21])[CH2:22][CH2:23][C:24](=[CH2:24001])[CH:25]([CH3:27])[CH3:26])[C@@:13]1([CH3:18])[CH2:12][CH2:11][C@:9]24[CH2:19][C@:10]34[CH2:1][CH2:2][C@H:3](O)[C@@:4]5([CH3:29])[C:28](=O)O', '[H][C@@]35C[C@H](O)[C@@]2([H])[C@]1(C)C[C@H](O)[C@@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@]24C[C@]34CC[C@H](O)[C@@]5(C)C(=O)O', '[H][C@@:44]35[CH2:34][C@H:71](O)[C@@:55]2([H])[C@:47]1([CH3:20])[CH2:50][C@H:73](O)[C@@:57]([H])([C@H:32]([CH3:19])[CH2:36][CH2:33][C:158](=[CH2:107])[CH:35]([CH3:22])[CH3:23])[C@@:48]1([CH3:19])[CH2:34][CH2:28][C@:21]24[CH2:29][C@:27]34[CH2:32][CH2:30][C@H:76](O)[C@@:55]5([CH3:10])[C:181](=O)O', '39 43 H 12.11 -13.32 H 17.00 -9.10 H 14.57 -9.66 C:24001 21.91 -5.98 C:27 21.91 -9.75 C:26 23.77 -8.08 C:21 16.67 -5.78 C:18 15.77 -7.22 C:30 15.85 -11.46 C:29 9.94 -14.15 O 13.09 -14.08 O 11.10 -15.38 O 8.43 -12.91 O 19.43 -9.36 O 15.77 -12.91 C:23 19.99 -7.62 C:22 19.04 -6.54 C:2 9.64 -10.76 C:1 10.88 -10.07 C:12 14.57 -7.92 C:11 13.36 -8.65 C:6 13.36 -12.91 C:15 17.15 -10.49 C:19 12.11 -9.36 C:24 21.39 -7.32 C:28 11.69 -14.15 C:25 22.35 -8.37 C:20 17.61 -6.86 C:3 9.64 -12.20 C:16 18.02 -9.36 C:7 14.57 -12.20 C:5 12.11 -12.20 C:17 17.15 -8.20 C:8 14.57 -10.76 C:13 15.85 -8.65 C:14 15.85 -10.07 C:4 10.88 -12.92 C:10 12.11 -10.76 C:9 13.36 -10.07 32 1 -2 33 2 -1 34 3 -1 4 25 2 5 27 1 6 27 1 28 7 -2 35 8 -1 36 9 -2 37 10 -1 11 26 2 12 26 1 29 13 -1 30 14 -1 31 15 -1 16 17 1 16 25 1 17 28 1 18 19 1 18 29 1 19 38 1 20 21 1 20 35 1 21 39 1 22 31 1 22 32 1 23 30 1 23 36 1 38 24 -1 39 24 -1 25 27 1 37 26 -2 28 33 1 29 37 1 30 33 1 31 34 1 32 37 1 32 38 1 33 35 1 34 36 1 34 39 1 35 36 1 38 39 1', '39 43 H 12.11 -13.32 H 17.00 -9.10 H 14.57 -9.66 C 21.91 -5.98 C 21.91 -9.75 C 23.77 -8.08 C 16.67 -5.78 C 15.77 -7.22 C 15.85 -11.46 C 9.94 -14.15 O 13.09 -14.08 O 11.10 -15.38 O 8.43 -12.91 O 19.43 -9.36 O 15.77 -12.91 C 19.99 -7.62 C 19.04 -6.54 C 9.64 -10.76 C 10.88 -10.07 C 14.57 -7.92 C 13.36 -8.65 C 13.36 -12.91 C 17.15 -10.49 C 12.11 -9.36 C 21.39 -7.32 C 11.69 -14.15 C 22.35 -8.37 C 17.61 -6.86 C 9.64 -12.20 C 18.02 -9.36 C 14.57 -12.20 C 12.11 -12.20 C 17.15 -8.20 C 14.57 -10.76 C 15.85 -8.65 C 15.85 -10.07 C 10.88 -12.92 C 12.11 -10.76 C 13.36 -10.07 32 1 -2 33 2 -1 34 3 -1 4 25 2 5 27 1 6 27 1 28 7 -2 35 8 -1 36 9 -2 37 10 -1 11 26 2 12 26 1 29 13 -1 30 14 -1 31 15 -1 16 17 1 16 25 1 17 28 1 18 19 1 18 29 1 19 38 1 20 21 1 20 35 1 21 39 1 22 31 1 22 32 1 23 30 1 23 36 1 38 24 -1 39 24 -1 25 27 1 37 26 -2 28 33 1 29 37 1 30 33 1 31 34 1 32 37 1 32 38 1 33 35 1 34 36 1 34 39 1 35 36 1 38 39 1', '39 43 H 12.11 -13.32 H 17.00 -9.10 H 14.57 -9.66 C:107 21.91 -5.98 C:22 21.91 -9.75 C:23 23.77 -8.08 C:19 16.67 -5.78 C:19 15.77 -7.22 C:20 15.85 -11.46 C:10 9.94 -14.15 O 13.09 -14.08 O 11.10 -15.38 O 8.43 -12.91 O 19.43 -9.36 O 15.77 -12.91 C:33 19.99 -7.62 C:36 19.04 -6.54 C:30 9.64 -10.76 C:32 10.88 -10.07 C:34 14.57 -7.92 C:28 13.36 -8.65 C:34 13.36 -12.91 C:50 17.15 -10.49 C:29 12.11 -9.36 C:158 21.39 -7.32 C:181 11.69 -14.15 C:35 22.35 -8.37 C:32 17.61 -6.86 C:76 9.64 -12.20 C:73 18.02 -9.36 C:71 14.57 -12.20 C:44 12.11 -12.20 C:57 17.15 -8.20 C:55 14.57 -10.76 C:48 15.85 -8.65 C:47 15.85 -10.07 C:55 10.88 -12.92 C:27 12.11 -10.76 C:21 13.36 -10.07 32 1 -2 33 2 -1 34 3 -1 4 25 2 5 27 1 6 27 1 28 7 -2 35 8 -1 36 9 -2 37 10 -1 11 26 2 12 26 1 29 13 -1 30 14 -1 31 15 -1 16 17 1 16 25 1 17 28 1 18 19 1 18 29 1 19 38 1 20 21 1 20 35 1 21 39 1 22 31 1 22 32 1 23 30 1 23 36 1 38 24 -1 39 24 -1 25 27 1 37 26 -2 28 33 1 29 37 1 30 33 1 31 34 1 32 37 1 32 38 1 33 35 1 34 36 1 34 39 1 35 36 1 38 39 1', 'C31H50O5', 502.353, 'M', 'np02_872_3', 3166, '', '', '1', 1, NULL, NULL),
(12229, '', '(24S)-Cycloart-25-ene-3b,24-diol-3b-trans-ferulate', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:17]5([C@H:20]([CH3:21])[CH2:22][CH2:23][C@H:24](O)[C:25](=[CH2:27])[CH3:26])[CH2:16][CH2:15][C@@:14]6([CH3:30])[C@:8]3([H])[CH2:7][CH2:6][C@@:5]2([H])[C@:4]([CH3:29])([CH3:28])[CH:3](O[C:3001](=O)[CH:3002]=[CH:3003][c:3004]1[cH:3009][cH:3008][c:3007](O)[c:3006](O[CH3:3601])[cH:3005]1)[CH2:2][CH2:1][C@@:10]24[CH2:19][C@@:9]34[CH2:11][CH2:12][C@:13]56[CH3:18]', '[H][C@@]5([C@H](C)CC[C@H](O)C(=C)C)CC[C@@]6(C)[C@]3([H])CC[C@@]2([H])[C@](C)(C)C(OC(=O)C=Cc1ccc(O)c(OC)c1)CC[C@@]24C[C@@]34CC[C@]56C', '[H][C@@:52]5([C@H:36]([CH3:18])[CH2:32][CH2:32][C@H:77](O)[C:148](=[CH2:112])[CH3:17])[CH2:27][CH2:33][C@@:49]6([CH3:26])[C@:48]3([H])[CH2:28][CH2:21][C@@:47]2([H])[C@:40]([CH3:15])([CH3:19])[CH:81](O[C:167](=O)[CH:116]=[CH:144][c:127]1[cH:123][cH:115][c:148](O)[c:147](O[CH3:56])[cH:109]1)[CH2:27][CH2:32][C@@:26]24[CH2:30][C@@:20]34[CH2:26][CH2:36][C@:45]56[CH3:18]', '48 53 H 21.26 -9.23 H 16.39 -13.47 H 18.82 -9.80 C:27 26.17 -9.89 C:3601 4.26 -11.03 C:26 28.03 -8.21 C:21 20.93 -5.93 C:29 14.22 -14.30 C:28 15.97 -14.30 C:18 20.10 -7.35 C:30 20.10 -11.60 O 11.50 -10.97 O 4.26 -15.23 O 26.09 -6.12 C:3002 10.29 -13.12 C:3003 9.07 -12.43 C:3009 7.86 -14.54 C:3008 6.66 -15.23 C:3005 6.66 -12.43 C:22 23.30 -6.67 C:23 24.25 -7.75 C:2 13.92 -10.90 C:16 22.28 -9.49 C:6 17.62 -13.12 C:7 18.82 -12.43 C:15 21.41 -10.63 C:12 18.82 -8.05 C:1 15.16 -10.21 C:11 17.62 -8.78 C:19 16.39 -9.49 O 4.26 -12.43 O 12.71 -13.12 C:25 26.60 -8.50 C:3001 11.50 -12.43 C:3004 7.86 -13.12 C:3007 5.44 -14.54 C:3006 5.44 -13.12 C:20 21.87 -6.99 C:24 25.65 -7.45 C:3 13.92 -12.43 C:4 15.16 -13.12 C:17 21.41 -8.33 C:5 16.39 -12.43 C:8 18.82 -10.90 C:13 20.10 -8.78 C:14 20.10 -10.21 C:10 16.39 -10.90 C:9 17.62 -10.21 42 1 -1 43 2 -2 44 3 -1 4 33 2 5 31 1 6 33 1 38 7 -2 41 8 -1 41 9 -2 45 10 -1 46 11 -2 12 34 2 13 36 1 39 14 -2 15 16 2 15 34 1 16 35 1 17 18 2 17 35 1 18 36 1 19 35 2 19 37 1 20 21 1 20 38 1 21 39 1 22 28 1 22 40 1 23 26 1 23 42 1 24 25 1 24 43 1 25 44 1 26 46 1 27 29 1 27 45 1 28 47 1 29 48 1 47 30 -1 48 30 -1 31 37 1 32 34 1 32 40 1 33 39 1 36 37 2 38 42 1 40 41 1 41 43 1 42 45 1 43 47 1 44 46 1 44 48 1 45 46 1 47 48 1', '48 53 H 21.26 -9.23 H 16.39 -13.47 H 18.82 -9.80 C 26.17 -9.89 C 4.26 -11.03 C 28.03 -8.21 C 20.93 -5.93 C 14.22 -14.30 C 15.97 -14.30 C 20.10 -7.35 C 20.10 -11.60 O 11.50 -10.97 O 4.26 -15.23 O 26.09 -6.12 C 10.29 -13.12 C 9.07 -12.43 C 7.86 -14.54 C 6.66 -15.23 C 6.66 -12.43 C 23.30 -6.67 C 24.25 -7.75 C 13.92 -10.90 C 22.28 -9.49 C 17.62 -13.12 C 18.82 -12.43 C 21.41 -10.63 C 18.82 -8.05 C 15.16 -10.21 C 17.62 -8.78 C 16.39 -9.49 O 4.26 -12.43 O 12.71 -13.12 C 26.60 -8.50 C 11.50 -12.43 C 7.86 -13.12 C 5.44 -14.54 C 5.44 -13.12 C 21.87 -6.99 C 25.65 -7.45 C 13.92 -12.43 C 15.16 -13.12 C 21.41 -8.33 C 16.39 -12.43 C 18.82 -10.90 C 20.10 -8.78 C 20.10 -10.21 C 16.39 -10.90 C 17.62 -10.21 42 1 -1 43 2 -2 44 3 -1 4 33 2 5 31 1 6 33 1 38 7 -2 41 8 -1 41 9 -2 45 10 -1 46 11 -2 12 34 2 13 36 1 39 14 -2 15 16 2 15 34 1 16 35 1 17 18 2 17 35 1 18 36 1 19 35 2 19 37 1 20 21 1 20 38 1 21 39 1 22 28 1 22 40 1 23 26 1 23 42 1 24 25 1 24 43 1 25 44 1 26 46 1 27 29 1 27 45 1 28 47 1 29 48 1 47 30 -1 48 30 -1 31 37 1 32 34 1 32 40 1 33 39 1 36 37 2 38 42 1 40 41 1 41 43 1 42 45 1 43 47 1 44 46 1 44 48 1 45 46 1 47 48 1', '48 53 H 21.26 -9.23 H 16.39 -13.47 H 18.82 -9.80 C:112 26.17 -9.89 C:56 4.26 -11.03 C:17 28.03 -8.21 C:18 20.93 -5.93 C:15 14.22 -14.30 C:19 15.97 -14.30 C:18 20.10 -7.35 C:26 20.10 -11.60 O 11.50 -10.97 O 4.26 -15.23 O 26.09 -6.12 C:116 10.29 -13.12 C:144 9.07 -12.43 C:123 7.86 -14.54 C:115 6.66 -15.23 C:109 6.66 -12.43 C:32 23.30 -6.67 C:32 24.25 -7.75 C:27 13.92 -10.90 C:27 22.28 -9.49 C:21 17.62 -13.12 C:28 18.82 -12.43 C:33 21.41 -10.63 C:36 18.82 -8.05 C:32 15.16 -10.21 C:26 17.62 -8.78 C:30 16.39 -9.49 O 4.26 -12.43 O 12.71 -13.12 C:148 26.60 -8.50 C:167 11.50 -12.43 C:127 7.86 -13.12 C:148 5.44 -14.54 C:147 5.44 -13.12 C:36 21.87 -6.99 C:77 25.65 -7.45 C:81 13.92 -12.43 C:40 15.16 -13.12 C:52 21.41 -8.33 C:47 16.39 -12.43 C:48 18.82 -10.90 C:45 20.10 -8.78 C:49 20.10 -10.21 C:26 16.39 -10.90 C:20 17.62 -10.21 42 1 -1 43 2 -2 44 3 -1 4 33 2 5 31 1 6 33 1 38 7 -2 41 8 -1 41 9 -2 45 10 -1 46 11 -2 12 34 2 13 36 1 39 14 -2 15 16 2 15 34 1 16 35 1 17 18 2 17 35 1 18 36 1 19 35 2 19 37 1 20 21 1 20 38 1 21 39 1 22 28 1 22 40 1 23 26 1 23 42 1 24 25 1 24 43 1 25 44 1 26 46 1 27 29 1 27 45 1 28 47 1 29 48 1 47 30 -1 48 30 -1 31 37 1 32 34 1 32 40 1 33 39 1 36 37 2 38 42 1 40 41 1 41 43 1 42 45 1 43 47 1 44 46 1 44 48 1 45 46 1 47 48 1', 'C40H58O5', 618.449, 'C', 'np05_94_1', 3167, '', '', '1', 1, NULL, NULL),
(12230, '', '(24R)-Cycloart-25-ene-3b,24-diol-3b-trans-ferulate', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:17]5([C@H:20]([CH3:21])[CH2:22][CH2:23][C@@H:24](O)[C:25](=[CH2:27])[CH3:26])[CH2:16][CH2:15][C@@:14]6([CH3:30])[C@:8]3([H])[CH2:7][CH2:6][C@@:5]2([H])[C@@:4]([CH3:28])([CH3:29])[CH:3](O[C:3001](=O)[CH:3002]=[CH:3003][c:3004]1[cH:3009][cH:3008][c:3007](O)[c:3006](O[CH3:3601])[cH:3005]1)[CH2:2][CH2:1][C@@:10]24[CH2:19][C@@:9]34[CH2:11][CH2:12][C@:13]56[CH3:18]', '[H][C@@]5([C@H](C)CC[C@@H](O)C(=C)C)CC[C@@]6(C)[C@]3([H])CC[C@@]2([H])[C@@](C)(C)C(OC(=O)C=Cc1ccc(O)c(OC)c1)CC[C@@]24C[C@@]34CC[C@]56C', '[H][C@@:52]5([C@H:36]([CH3:18])[CH2:32][CH2:32][C@@H:76](O)[C:148](=[CH2:111])[CH3:18])[CH2:27][CH2:33][C@@:49]6([CH3:26])[C@:48]3([H])[CH2:28][CH2:21][C@@:47]2([H])[C@@:40]([CH3:19])([CH3:15])[CH:81](O[C:167](=O)[CH:116]=[CH:144][c:127]1[cH:123][cH:115][c:148](O)[c:147](O[CH3:56])[cH:109]1)[CH2:27][CH2:32][C@@:26]24[CH2:30][C@@:20]34[CH2:26][CH2:36][C@:45]56[CH3:18]', '48 53 H 21.26 -9.23 H 16.39 -13.47 H 18.82 -9.80 C:27 26.17 -9.89 C:3601 4.26 -11.03 C:26 28.03 -8.21 C:21 20.93 -5.93 C:28 15.97 -14.30 C:29 14.22 -14.30 C:18 20.10 -7.35 C:30 20.10 -11.60 O 11.50 -10.97 O 4.26 -15.23 O 26.09 -6.12 C:3002 10.29 -13.12 C:3003 9.07 -12.43 C:3009 7.86 -14.54 C:3008 6.66 -15.23 C:3005 6.66 -12.43 C:22 23.30 -6.67 C:23 24.25 -7.75 C:2 13.92 -10.90 C:16 22.28 -9.49 C:6 17.62 -13.12 C:7 18.82 -12.43 C:15 21.41 -10.63 C:12 18.82 -8.05 C:1 15.16 -10.21 C:11 17.62 -8.78 C:19 16.39 -9.49 O 4.26 -12.43 O 12.71 -13.12 C:25 26.60 -8.50 C:3001 11.50 -12.43 C:3004 7.86 -13.12 C:3007 5.44 -14.54 C:3006 5.44 -13.12 C:20 21.87 -6.99 C:24 25.65 -7.45 C:3 13.92 -12.43 C:4 15.16 -13.12 C:17 21.41 -8.33 C:5 16.39 -12.43 C:8 18.82 -10.90 C:13 20.10 -8.78 C:14 20.10 -10.21 C:10 16.39 -10.90 C:9 17.62 -10.21 42 1 -1 43 2 -2 44 3 -1 4 33 2 5 31 1 6 33 1 38 7 -2 41 8 -2 41 9 -1 45 10 -1 46 11 -2 12 34 2 13 36 1 39 14 -1 15 16 2 15 34 1 16 35 1 17 18 2 17 35 1 18 36 1 19 35 2 19 37 1 20 21 1 20 38 1 21 39 1 22 28 1 22 40 1 23 26 1 23 42 1 24 25 1 24 43 1 25 44 1 26 46 1 27 29 1 27 45 1 28 47 1 29 48 1 47 30 -1 48 30 -1 31 37 1 32 34 1 32 40 1 33 39 1 36 37 2 38 42 1 40 41 1 41 43 1 42 45 1 43 47 1 44 46 1 44 48 1 45 46 1 47 48 1', '48 53 H 21.26 -9.23 H 16.39 -13.47 H 18.82 -9.80 C 26.17 -9.89 C 4.26 -11.03 C 28.03 -8.21 C 20.93 -5.93 C 15.97 -14.30 C 14.22 -14.30 C 20.10 -7.35 C 20.10 -11.60 O 11.50 -10.97 O 4.26 -15.23 O 26.09 -6.12 C 10.29 -13.12 C 9.07 -12.43 C 7.86 -14.54 C 6.66 -15.23 C 6.66 -12.43 C 23.30 -6.67 C 24.25 -7.75 C 13.92 -10.90 C 22.28 -9.49 C 17.62 -13.12 C 18.82 -12.43 C 21.41 -10.63 C 18.82 -8.05 C 15.16 -10.21 C 17.62 -8.78 C 16.39 -9.49 O 4.26 -12.43 O 12.71 -13.12 C 26.60 -8.50 C 11.50 -12.43 C 7.86 -13.12 C 5.44 -14.54 C 5.44 -13.12 C 21.87 -6.99 C 25.65 -7.45 C 13.92 -12.43 C 15.16 -13.12 C 21.41 -8.33 C 16.39 -12.43 C 18.82 -10.90 C 20.10 -8.78 C 20.10 -10.21 C 16.39 -10.90 C 17.62 -10.21 42 1 -1 43 2 -2 44 3 -1 4 33 2 5 31 1 6 33 1 38 7 -2 41 8 -2 41 9 -1 45 10 -1 46 11 -2 12 34 2 13 36 1 39 14 -1 15 16 2 15 34 1 16 35 1 17 18 2 17 35 1 18 36 1 19 35 2 19 37 1 20 21 1 20 38 1 21 39 1 22 28 1 22 40 1 23 26 1 23 42 1 24 25 1 24 43 1 25 44 1 26 46 1 27 29 1 27 45 1 28 47 1 29 48 1 47 30 -1 48 30 -1 31 37 1 32 34 1 32 40 1 33 39 1 36 37 2 38 42 1 40 41 1 41 43 1 42 45 1 43 47 1 44 46 1 44 48 1 45 46 1 47 48 1', '48 53 H 21.26 -9.23 H 16.39 -13.47 H 18.82 -9.80 C:111 26.17 -9.89 C:56 4.26 -11.03 C:18 28.03 -8.21 C:18 20.93 -5.93 C:19 15.97 -14.30 C:15 14.22 -14.30 C:18 20.10 -7.35 C:26 20.10 -11.60 O 11.50 -10.97 O 4.26 -15.23 O 26.09 -6.12 C:116 10.29 -13.12 C:144 9.07 -12.43 C:123 7.86 -14.54 C:115 6.66 -15.23 C:109 6.66 -12.43 C:32 23.30 -6.67 C:32 24.25 -7.75 C:27 13.92 -10.90 C:27 22.28 -9.49 C:21 17.62 -13.12 C:28 18.82 -12.43 C:33 21.41 -10.63 C:36 18.82 -8.05 C:32 15.16 -10.21 C:26 17.62 -8.78 C:30 16.39 -9.49 O 4.26 -12.43 O 12.71 -13.12 C:148 26.60 -8.50 C:167 11.50 -12.43 C:127 7.86 -13.12 C:148 5.44 -14.54 C:147 5.44 -13.12 C:36 21.87 -6.99 C:76 25.65 -7.45 C:81 13.92 -12.43 C:40 15.16 -13.12 C:52 21.41 -8.33 C:47 16.39 -12.43 C:48 18.82 -10.90 C:45 20.10 -8.78 C:49 20.10 -10.21 C:26 16.39 -10.90 C:20 17.62 -10.21 42 1 -1 43 2 -2 44 3 -1 4 33 2 5 31 1 6 33 1 38 7 -2 41 8 -2 41 9 -1 45 10 -1 46 11 -2 12 34 2 13 36 1 39 14 -1 15 16 2 15 34 1 16 35 1 17 18 2 17 35 1 18 36 1 19 35 2 19 37 1 20 21 1 20 38 1 21 39 1 22 28 1 22 40 1 23 26 1 23 42 1 24 25 1 24 43 1 25 44 1 26 46 1 27 29 1 27 45 1 28 47 1 29 48 1 47 30 -1 48 30 -1 31 37 1 32 34 1 32 40 1 33 39 1 36 37 2 38 42 1 40 41 1 41 43 1 42 45 1 43 47 1 44 46 1 44 48 1 45 46 1 47 48 1', 'C40H58O5', 618.449, 'C', 'np05_94_2', 3167, '', '', '1', 1, NULL, NULL),
(12232, 'Deacetyltomentoside I', '', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@:16]67[CH2:15][C@@:14]5([CH3:30])[C@:8]3([H])[CH2:7][C@H:6](O)[C@@:5]2([H])[C@:4]([CH3:29])([CH3:28])[C@@H:3](O[C@@H:101]1O[CH2:105][C@@H:104](O)[C@H:103](O)[C@H:102]1O)[CH2:2][CH2:1][C@@:10]24[CH2:19][C@@:9]34[CH2:11][CH2:12][C@:13]5([CH3:18])[C@@:17]6([H])[C@H:20]([CH3:21])[CH2:22][C@H:23](O[CH2:23001][CH3:23002])O7', '[H][C@]67C[C@@]5(C)[C@]3([H])C[C@H](O)[C@@]2([H])[C@](C)(C)[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)CC[C@@]24C[C@@]34CC[C@]5(C)[C@@]6([H])[C@H](C)C[C@H](OCC)O7', '[H][C@:71]67[CH2:44][C@@:46]5([CH3:17])[C@:54]3([H])[CH2:38][C@H:67](O)[C@@:57]2([H])[C@:43]([CH3:29])([CH3:20])[C@@H:89](O[C@@H:108]1O[CH2:67][C@@H:71](O)[C@H:79](O)[C@H:76]1O)[CH2:30][CH2:32][C@@:29]24[CH2:30][C@@:21]34[CH2:26][CH2:33][C@:45]5([CH3:20])[C@@:46]6([H])[C@H:26]([CH3:21])[CH2:33][C@H:99](O[CH2:63][CH3:16])O7', '45 51 H 21.28 -10.60 H 17.20 -10.18 H 19.42 -7.95 H 14.71 -13.90 C:23002 26.18 -9.56 C:21 19.57 -6.29 C:29 12.48 -14.75 C:28 14.28 -14.75 C:18 18.51 -7.68 C:30 18.51 -12.01 O 6.12 -10.74 O 16.02 -14.91 O 6.12 -13.53 O 8.56 -14.91 C:23001 24.79 -9.56 C:2 12.17 -11.31 C:1 13.44 -10.60 C:12 17.20 -8.41 C:11 16.02 -9.15 C:105 8.56 -10.74 C:22 21.85 -7.22 C:7 17.20 -12.77 C:15 19.84 -11.03 C:19 14.71 -9.88 O 24.09 -8.36 O 9.76 -11.43 O 10.98 -13.53 O 22.14 -9.69 C:20 20.42 -7.39 C:104 7.33 -11.43 C:6 16.02 -13.53 C:103 7.33 -12.82 C:102 8.56 -13.53 C:23 22.70 -8.41 C:3 12.17 -12.77 C:101 9.76 -12.82 C:4 13.44 -13.53 C:16 20.73 -9.88 C:8 17.20 -11.31 C:13 18.51 -9.15 C:14 18.51 -10.60 C:17 19.84 -8.69 C:5 14.71 -12.77 C:9 16.02 -10.60 C:10 14.71 -11.31 38 1 -2 39 2 -1 42 3 -2 43 4 -2 5 15 1 29 6 -2 37 7 -1 37 8 -2 40 9 -1 41 10 -2 30 11 -2 31 12 -2 32 13 -1 33 14 -2 15 25 1 16 17 1 16 35 1 17 45 1 18 19 1 18 40 1 19 44 1 20 26 1 20 30 1 21 29 1 21 34 1 22 31 1 22 39 1 23 38 1 23 41 1 44 24 -1 45 24 -1 34 25 -2 26 36 1 35 27 -1 36 27 -1 28 34 1 28 38 1 29 42 1 30 32 1 31 43 1 32 33 1 33 36 1 35 37 1 37 43 1 38 42 1 39 41 1 39 44 1 40 41 1 40 42 1 43 45 1 44 45 1', '45 51 H 21.28 -10.60 H 17.20 -10.18 H 19.42 -7.95 H 14.71 -13.90 C 26.18 -9.56 C 19.57 -6.29 C 12.48 -14.75 C 14.28 -14.75 C 18.51 -7.68 C 18.51 -12.01 O 6.12 -10.74 O 16.02 -14.91 O 6.12 -13.53 O 8.56 -14.91 C 24.79 -9.56 C 12.17 -11.31 C 13.44 -10.60 C 17.20 -8.41 C 16.02 -9.15 C 8.56 -10.74 C 21.85 -7.22 C 17.20 -12.77 C 19.84 -11.03 C 14.71 -9.88 O 24.09 -8.36 O 9.76 -11.43 O 10.98 -13.53 O 22.14 -9.69 C 20.42 -7.39 C 7.33 -11.43 C 16.02 -13.53 C 7.33 -12.82 C 8.56 -13.53 C 22.70 -8.41 C 12.17 -12.77 C 9.76 -12.82 C 13.44 -13.53 C 20.73 -9.88 C 17.20 -11.31 C 18.51 -9.15 C 18.51 -10.60 C 19.84 -8.69 C 14.71 -12.77 C 16.02 -10.60 C 14.71 -11.31 38 1 -2 39 2 -1 42 3 -2 43 4 -2 5 15 1 29 6 -2 37 7 -1 37 8 -2 40 9 -1 41 10 -2 30 11 -2 31 12 -2 32 13 -1 33 14 -2 15 25 1 16 17 1 16 35 1 17 45 1 18 19 1 18 40 1 19 44 1 20 26 1 20 30 1 21 29 1 21 34 1 22 31 1 22 39 1 23 38 1 23 41 1 44 24 -1 45 24 -1 34 25 -2 26 36 1 35 27 -1 36 27 -1 28 34 1 28 38 1 29 42 1 30 32 1 31 43 1 32 33 1 33 36 1 35 37 1 37 43 1 38 42 1 39 41 1 39 44 1 40 41 1 40 42 1 43 45 1 44 45 1', '45 51 H 21.28 -10.60 H 17.20 -10.18 H 19.42 -7.95 H 14.71 -13.90 C:16 26.18 -9.56 C:21 19.57 -6.29 C:29 12.48 -14.75 C:20 14.28 -14.75 C:20 18.51 -7.68 C:17 18.51 -12.01 O 6.12 -10.74 O 16.02 -14.91 O 6.12 -13.53 O 8.56 -14.91 C:63 24.79 -9.56 C:30 12.17 -11.31 C:32 13.44 -10.60 C:33 17.20 -8.41 C:26 16.02 -9.15 C:67 8.56 -10.74 C:33 21.85 -7.22 C:38 17.20 -12.77 C:44 19.84 -11.03 C:30 14.71 -9.88 O 24.09 -8.36 O 9.76 -11.43 O 10.98 -13.53 O 22.14 -9.69 C:26 20.42 -7.39 C:71 7.33 -11.43 C:67 16.02 -13.53 C:79 7.33 -12.82 C:76 8.56 -13.53 C:99 22.70 -8.41 C:89 12.17 -12.77 C:108 9.76 -12.82 C:43 13.44 -13.53 C:71 20.73 -9.88 C:54 17.20 -11.31 C:45 18.51 -9.15 C:46 18.51 -10.60 C:46 19.84 -8.69 C:57 14.71 -12.77 C:21 16.02 -10.60 C:29 14.71 -11.31 38 1 -2 39 2 -1 42 3 -2 43 4 -2 5 15 1 29 6 -2 37 7 -1 37 8 -2 40 9 -1 41 10 -2 30 11 -2 31 12 -2 32 13 -1 33 14 -2 15 25 1 16 17 1 16 35 1 17 45 1 18 19 1 18 40 1 19 44 1 20 26 1 20 30 1 21 29 1 21 34 1 22 31 1 22 39 1 23 38 1 23 41 1 44 24 -1 45 24 -1 34 25 -2 26 36 1 35 27 -1 36 27 -1 28 34 1 28 38 1 29 42 1 30 32 1 31 43 1 32 33 1 33 36 1 35 37 1 37 43 1 38 42 1 39 41 1 39 44 1 40 41 1 40 42 1 43 45 1 44 45 1', 'C33H54O8', 578.38, 'P', 'np04_487_2', 3168, '', '', '1', 1, NULL, NULL),
(12233, 'Tomentoside III', '', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@:16]67[CH2:15][C@@:14]5([CH3:30])[C@:8]3([H])[CH2:7][C@H:6](O[C:6001]([CH3:6002])=O)[C@@:5]2([H])[C@@:4]([CH3:28])([CH3:29])[C@@H:3](O[C@@H:101]1O[CH2:105][C@@H:104](O[C:104001](=O)[CH:104002]=[CH:104003][CH3:104004])[C@H:103](O)[C@H:102]1O)[CH2:2][CH2:1][C@@:10]24[CH2:19][C@@:9]34[CH2:11][CH2:12][C@:13]5([CH3:18])[C@@:17]6([H])[C@H:20]([CH3:21])[CH2:22][C@H:23](O[CH2:23001][CH3:23002])O7', '[H][C@]67C[C@@]5(C)[C@]3([H])C[C@H](OC(C)=O)[C@@]2([H])[C@@](C)(C)[C@@H](O[C@@H]1OC[C@@H](OC(=O)C=CC)[C@H](O)[C@H]1O)CC[C@@]24C[C@@]34CC[C@]5(C)[C@@]6([H])[C@H](C)C[C@H](OCC)O7', '[H][C@:71]67[CH2:43][C@@:46]5([CH3:16])[C@:50]3([H])[CH2:38][C@H:70](O[C:170]([CH3:22])=O)[C@@:57]2([H])[C@@:42]([CH3:19])([CH3:27])[C@@H:88](O[C@@H:107]1O[CH2:63][C@@H:73](O[C:166](=O)[CH:123]=[CH:145][CH3:18])[C@H:76](O)[C@H:75]1O)[CH2:30][CH2:32][C@@:28]24[CH2:28][C@@:21]34[CH2:26][CH2:33][C@:45]5([CH3:20])[C@@:45]6([H])[C@H:26]([CH3:21])[CH2:33][C@H:99](O[CH2:63][CH3:16])O7', '53 59 H 22.39 -9.68 H 18.37 -9.14 H 20.83 -8.57 H 15.87 -12.85 C:104004 4.86 -5.46 C:23002 27.41 -8.33 C:6002 18.37 -15.96 C:21 20.71 -5.25 C:28 15.44 -13.71 C:29 13.68 -13.71 C:18 19.66 -6.68 C:30 19.66 -10.96 O 19.60 -13.89 O 8.50 -7.57 O 7.30 -12.49 O 9.75 -13.89 C:104003 6.07 -6.16 C:104002 6.07 -7.57 C:23001 26.02 -8.44 C:2 13.38 -10.26 C:1 14.62 -9.55 C:12 18.37 -7.38 C:11 17.12 -8.11 C:105 9.75 -9.68 C:22 22.96 -6.23 C:7 18.37 -11.77 C:15 20.98 -9.98 C:19 15.87 -8.84 O 25.22 -7.27 O 10.94 -10.37 O 17.12 -13.89 O 7.30 -9.68 O 12.16 -12.49 O 23.25 -8.65 C:6001 18.37 -14.58 C:104001 7.30 -8.27 C:20 21.55 -6.39 C:103 8.50 -11.77 C:102 9.75 -12.49 C:23 23.82 -7.38 C:104 8.50 -10.37 C:3 13.38 -11.77 C:6 17.12 -12.49 C:101 10.94 -11.77 C:4 14.62 -12.49 C:16 21.86 -8.84 C:8 18.37 -10.26 C:13 19.66 -8.11 C:14 19.66 -9.55 C:17 20.98 -7.66 C:5 15.87 -11.77 C:9 17.12 -9.55 C:10 15.87 -10.26 46 1 -2 47 2 -1 50 3 -2 51 4 -2 5 17 1 6 19 1 7 35 1 37 8 -2 45 9 -2 45 10 -1 48 11 -1 49 12 -2 13 35 2 14 36 2 38 15 -1 39 16 -2 17 18 2 18 36 1 19 29 1 20 21 1 20 42 1 21 53 1 22 23 1 22 48 1 23 52 1 24 30 1 24 41 1 25 37 1 25 40 1 26 43 1 26 47 1 27 46 1 27 49 1 52 28 -1 53 28 -1 40 29 -2 30 44 1 31 35 1 43 31 -2 32 36 1 41 32 -2 42 33 -1 44 33 -1 34 40 1 34 46 1 37 50 1 38 39 1 38 41 1 39 44 1 42 45 1 43 51 1 45 51 1 46 50 1 47 49 1 47 52 1 48 49 1 48 50 1 51 53 1 52 53 1', '53 59 H 22.39 -9.68 H 18.37 -9.14 H 20.83 -8.57 H 15.87 -12.85 C 4.86 -5.46 C 27.41 -8.33 C 18.37 -15.96 C 20.71 -5.25 C 15.44 -13.71 C 13.68 -13.71 C 19.66 -6.68 C 19.66 -10.96 O 19.60 -13.89 O 8.50 -7.57 O 7.30 -12.49 O 9.75 -13.89 C 6.07 -6.16 C 6.07 -7.57 C 26.02 -8.44 C 13.38 -10.26 C 14.62 -9.55 C 18.37 -7.38 C 17.12 -8.11 C 9.75 -9.68 C 22.96 -6.23 C 18.37 -11.77 C 20.98 -9.98 C 15.87 -8.84 O 25.22 -7.27 O 10.94 -10.37 O 17.12 -13.89 O 7.30 -9.68 O 12.16 -12.49 O 23.25 -8.65 C 18.37 -14.58 C 7.30 -8.27 C 21.55 -6.39 C 8.50 -11.77 C 9.75 -12.49 C 23.82 -7.38 C 8.50 -10.37 C 13.38 -11.77 C 17.12 -12.49 C 10.94 -11.77 C 14.62 -12.49 C 21.86 -8.84 C 18.37 -10.26 C 19.66 -8.11 C 19.66 -9.55 C 20.98 -7.66 C 15.87 -11.77 C 17.12 -9.55 C 15.87 -10.26 46 1 -2 47 2 -1 50 3 -2 51 4 -2 5 17 1 6 19 1 7 35 1 37 8 -2 45 9 -2 45 10 -1 48 11 -1 49 12 -2 13 35 2 14 36 2 38 15 -1 39 16 -2 17 18 2 18 36 1 19 29 1 20 21 1 20 42 1 21 53 1 22 23 1 22 48 1 23 52 1 24 30 1 24 41 1 25 37 1 25 40 1 26 43 1 26 47 1 27 46 1 27 49 1 52 28 -1 53 28 -1 40 29 -2 30 44 1 31 35 1 43 31 -2 32 36 1 41 32 -2 42 33 -1 44 33 -1 34 40 1 34 46 1 37 50 1 38 39 1 38 41 1 39 44 1 42 45 1 43 51 1 45 51 1 46 50 1 47 49 1 47 52 1 48 49 1 48 50 1 51 53 1 52 53 1', '53 59 H 22.39 -9.68 H 18.37 -9.14 H 20.83 -8.57 H 15.87 -12.85 C:18 4.86 -5.46 C:16 27.41 -8.33 C:22 18.37 -15.96 C:21 20.71 -5.25 C:19 15.44 -13.71 C:27 13.68 -13.71 C:20 19.66 -6.68 C:16 19.66 -10.96 O 19.60 -13.89 O 8.50 -7.57 O 7.30 -12.49 O 9.75 -13.89 C:145 6.07 -6.16 C:123 6.07 -7.57 C:63 26.02 -8.44 C:30 13.38 -10.26 C:32 14.62 -9.55 C:33 18.37 -7.38 C:26 17.12 -8.11 C:63 9.75 -9.68 C:33 22.96 -6.23 C:38 18.37 -11.77 C:43 20.98 -9.98 C:28 15.87 -8.84 O 25.22 -7.27 O 10.94 -10.37 O 17.12 -13.89 O 7.30 -9.68 O 12.16 -12.49 O 23.25 -8.65 C:170 18.37 -14.58 C:166 7.30 -8.27 C:26 21.55 -6.39 C:76 8.50 -11.77 C:75 9.75 -12.49 C:99 23.82 -7.38 C:73 8.50 -10.37 C:88 13.38 -11.77 C:70 17.12 -12.49 C:107 10.94 -11.77 C:42 14.62 -12.49 C:71 21.86 -8.84 C:50 18.37 -10.26 C:45 19.66 -8.11 C:46 19.66 -9.55 C:45 20.98 -7.66 C:57 15.87 -11.77 C:21 17.12 -9.55 C:28 15.87 -10.26 46 1 -2 47 2 -1 50 3 -2 51 4 -2 5 17 1 6 19 1 7 35 1 37 8 -2 45 9 -2 45 10 -1 48 11 -1 49 12 -2 13 35 2 14 36 2 38 15 -1 39 16 -2 17 18 2 18 36 1 19 29 1 20 21 1 20 42 1 21 53 1 22 23 1 22 48 1 23 52 1 24 30 1 24 41 1 25 37 1 25 40 1 26 43 1 26 47 1 27 46 1 27 49 1 52 28 -1 53 28 -1 40 29 -2 30 44 1 31 35 1 43 31 -2 32 36 1 41 32 -2 42 33 -1 44 33 -1 34 40 1 34 46 1 37 50 1 38 39 1 38 41 1 39 44 1 42 45 1 43 51 1 45 51 1 46 50 1 47 49 1 47 52 1 48 49 1 48 50 1 51 53 1 52 53 1', 'C39H60O10', 688.443, 'P', 'np04_487_3', 3168, '', '', '1', 1, NULL, NULL),
(12234, 'Tomentoside V', '', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@:16]78[CH2:15][C@@:14]6([CH3:30])[C@:8]4([H])[CH2:7][C@H:6](O[C:6001]([CH3:6002])=O)[C@@:5]3([H])[C@@:4]([CH3:28])([CH3:29])[C@@H:3](O[C@@H:101]1O[CH2:105][C@@H:104](O)[C@H:103](O)[C@H:102]1O[C@@H:201]2O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]2O)[CH2:2][CH2:1][C@@:10]35[CH2:19][C@@:9]45[CH2:11][CH2:12][C@:13]6([CH3:18])[C@@:17]7([H])[C@H:20]([CH3:21])[CH2:22][C@H:23](O[CH2:23001][CH3:23002])O8', '[H][C@]78C[C@@]6(C)[C@]4([H])C[C@H](OC(C)=O)[C@@]3([H])[C@@](C)(C)[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]35C[C@@]45CC[C@]6(C)[C@@]7([H])[C@H](C)C[C@H](OCC)O8', '[H][C@:71]78[CH2:43][C@@:46]6([CH3:16])[C@:50]4([H])[CH2:38][C@H:70](O[C:170]([CH3:22])=O)[C@@:57]3([H])[C@@:42]([CH3:19])([CH3:27])[C@@H:87](O[C@@H:106]1O[CH2:67][C@@H:71](O)[C@H:78](O)[C@H:84]1O[C@@H:106]2O[C@H:78]([CH2:70]O)[C@@H:72](O)[C@H:78](O)[C@H:77]2O)[CH2:30][CH2:32][C@@:28]35[CH2:28][C@@:21]45[CH2:26][CH2:33][C@:44]6([CH3:20])[C@@:45]7([H])[C@H:26]([CH3:21])[CH2:33][C@H:99](O[CH2:63][CH3:16])O8', '59 66 H 22.39 -8.68 H 18.37 -8.05 H 20.83 -7.48 H 15.88 -11.77 C:23002 27.40 -7.24 C:6002 18.37 -14.92 C:21 20.71 -4.16 C:28 15.45 -12.63 C:29 13.70 -12.63 C:18 19.66 -5.60 C:30 19.66 -9.88 O 19.60 -12.81 O 4.91 -11.41 O 7.37 -8.60 O 7.37 -11.41 O 7.37 -17.01 O 4.91 -15.60 O 9.79 -15.60 C:23001 26.00 -7.35 C:206 4.91 -12.81 C:2 13.39 -9.18 C:105 9.79 -8.60 C:1 14.64 -8.48 C:12 18.37 -6.30 C:11 17.13 -7.02 C:22 22.95 -5.14 C:7 18.37 -10.69 C:15 20.98 -8.90 C:19 15.88 -7.75 O 25.20 -6.19 O 10.98 -9.29 O 17.13 -12.81 O 7.37 -12.81 O 12.20 -11.41 O 9.79 -12.81 O 23.23 -7.56 C:6001 18.37 -13.51 C:20 21.54 -5.30 C:104 8.58 -9.29 C:23 23.79 -6.30 C:103 8.58 -10.69 C:203 7.37 -15.60 C:204 6.14 -14.92 C:202 8.58 -14.92 C:205 6.14 -13.51 C:101 10.98 -10.69 C:201 8.58 -13.51 C:3 13.39 -10.69 C:6 17.13 -11.41 C:102 9.79 -11.41 C:4 14.64 -11.41 C:16 21.85 -7.75 C:8 18.37 -9.18 C:13 19.66 -7.02 C:14 19.66 -8.48 C:17 20.98 -6.57 C:5 15.88 -10.69 C:9 17.13 -8.48 C:10 15.88 -9.18 52 1 -2 53 2 -1 56 3 -2 57 4 -2 5 19 1 6 37 1 38 7 -2 51 8 -2 51 9 -1 54 10 -1 55 11 -2 12 37 2 13 20 1 39 14 -2 41 15 -1 42 16 -1 43 17 -2 44 18 -2 19 30 1 45 20 -1 21 23 1 21 48 1 22 31 1 22 39 1 23 59 1 24 25 1 24 54 1 25 58 1 26 38 1 26 40 1 27 49 1 27 53 1 28 52 1 28 55 1 58 29 -1 59 29 -1 40 30 -2 31 46 1 32 37 1 49 32 -2 33 45 1 33 47 1 46 34 -1 48 34 -1 47 35 -1 50 35 -2 36 40 1 36 52 1 38 56 1 39 41 1 41 50 1 42 43 1 42 44 1 43 45 1 44 47 1 46 50 1 48 51 1 49 57 1 51 57 1 52 56 1 53 55 1 53 58 1 54 55 1 54 56 1 57 59 1 58 59 1', '59 66 H 22.39 -8.68 H 18.37 -8.05 H 20.83 -7.48 H 15.88 -11.77 C 27.40 -7.24 C 18.37 -14.92 C 20.71 -4.16 C 15.45 -12.63 C 13.70 -12.63 C 19.66 -5.60 C 19.66 -9.88 O 19.60 -12.81 O 4.91 -11.41 O 7.37 -8.60 O 7.37 -11.41 O 7.37 -17.01 O 4.91 -15.60 O 9.79 -15.60 C 26.00 -7.35 C 4.91 -12.81 C 13.39 -9.18 C 9.79 -8.60 C 14.64 -8.48 C 18.37 -6.30 C 17.13 -7.02 C 22.95 -5.14 C 18.37 -10.69 C 20.98 -8.90 C 15.88 -7.75 O 25.20 -6.19 O 10.98 -9.29 O 17.13 -12.81 O 7.37 -12.81 O 12.20 -11.41 O 9.79 -12.81 O 23.23 -7.56 C 18.37 -13.51 C 21.54 -5.30 C 8.58 -9.29 C 23.79 -6.30 C 8.58 -10.69 C 7.37 -15.60 C 6.14 -14.92 C 8.58 -14.92 C 6.14 -13.51 C 10.98 -10.69 C 8.58 -13.51 C 13.39 -10.69 C 17.13 -11.41 C 9.79 -11.41 C 14.64 -11.41 C 21.85 -7.75 C 18.37 -9.18 C 19.66 -7.02 C 19.66 -8.48 C 20.98 -6.57 C 15.88 -10.69 C 17.13 -8.48 C 15.88 -9.18 52 1 -2 53 2 -1 56 3 -2 57 4 -2 5 19 1 6 37 1 38 7 -2 51 8 -2 51 9 -1 54 10 -1 55 11 -2 12 37 2 13 20 1 39 14 -2 41 15 -1 42 16 -1 43 17 -2 44 18 -2 19 30 1 45 20 -1 21 23 1 21 48 1 22 31 1 22 39 1 23 59 1 24 25 1 24 54 1 25 58 1 26 38 1 26 40 1 27 49 1 27 53 1 28 52 1 28 55 1 58 29 -1 59 29 -1 40 30 -2 31 46 1 32 37 1 49 32 -2 33 45 1 33 47 1 46 34 -1 48 34 -1 47 35 -1 50 35 -2 36 40 1 36 52 1 38 56 1 39 41 1 41 50 1 42 43 1 42 44 1 43 45 1 44 47 1 46 50 1 48 51 1 49 57 1 51 57 1 52 56 1 53 55 1 53 58 1 54 55 1 54 56 1 57 59 1 58 59 1', '59 66 H 22.39 -8.68 H 18.37 -8.05 H 20.83 -7.48 H 15.88 -11.77 C:16 27.40 -7.24 C:22 18.37 -14.92 C:21 20.71 -4.16 C:19 15.45 -12.63 C:27 13.70 -12.63 C:20 19.66 -5.60 C:16 19.66 -9.88 O 19.60 -12.81 O 4.91 -11.41 O 7.37 -8.60 O 7.37 -11.41 O 7.37 -17.01 O 4.91 -15.60 O 9.79 -15.60 C:63 26.00 -7.35 C:70 4.91 -12.81 C:30 13.39 -9.18 C:67 9.79 -8.60 C:32 14.64 -8.48 C:33 18.37 -6.30 C:26 17.13 -7.02 C:33 22.95 -5.14 C:38 18.37 -10.69 C:43 20.98 -8.90 C:28 15.88 -7.75 O 25.20 -6.19 O 10.98 -9.29 O 17.13 -12.81 O 7.37 -12.81 O 12.20 -11.41 O 9.79 -12.81 O 23.23 -7.56 C:170 18.37 -13.51 C:26 21.54 -5.30 C:71 8.58 -9.29 C:99 23.79 -6.30 C:78 8.58 -10.69 C:78 7.37 -15.60 C:72 6.14 -14.92 C:77 8.58 -14.92 C:78 6.14 -13.51 C:106 10.98 -10.69 C:106 8.58 -13.51 C:87 13.39 -10.69 C:70 17.13 -11.41 C:84 9.79 -11.41 C:42 14.64 -11.41 C:71 21.85 -7.75 C:50 18.37 -9.18 C:44 19.66 -7.02 C:46 19.66 -8.48 C:45 20.98 -6.57 C:57 15.88 -10.69 C:21 17.13 -8.48 C:28 15.88 -9.18 52 1 -2 53 2 -1 56 3 -2 57 4 -2 5 19 1 6 37 1 38 7 -2 51 8 -2 51 9 -1 54 10 -1 55 11 -2 12 37 2 13 20 1 39 14 -2 41 15 -1 42 16 -1 43 17 -2 44 18 -2 19 30 1 45 20 -1 21 23 1 21 48 1 22 31 1 22 39 1 23 59 1 24 25 1 24 54 1 25 58 1 26 38 1 26 40 1 27 49 1 27 53 1 28 52 1 28 55 1 58 29 -1 59 29 -1 40 30 -2 31 46 1 32 37 1 49 32 -2 33 45 1 33 47 1 46 34 -1 48 34 -1 47 35 -1 50 35 -2 36 40 1 36 52 1 38 56 1 39 41 1 41 50 1 42 43 1 42 44 1 43 45 1 44 47 1 46 50 1 48 51 1 49 57 1 51 57 1 52 56 1 53 55 1 53 58 1 54 55 1 54 56 1 57 59 1 58 59 1', 'C41H66O14', 782.462, 'P', 'np04_487_4', 3168, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(12235, '', '(23S,25R)-3a-Acetoxy-17,23-epoxy-9,19-cyclo-9b-lanostan-26,23-olide', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:5]57[CH2:6][CH2:7][C@@:8]4([H])[C@:14]3([CH3:30])[CH2:15][CH2:16][C@@:17]2(O[C@@:23]1([CH2:24][C@@H:25]([CH3:27])[C:26](=O)O1)[CH2:22][C@H:20]2[CH3:21])[C@@:13]3([CH3:18])[CH2:12][CH2:11][C@:9]46[CH2:19][C@:10]56[CH2:1][CH2:2][CH:3](O[C:3001]([CH3:3002])=O)[C@:4]7([CH3:28])[CH3:29]', '[H][C@@]57CC[C@@]4([H])[C@]3(C)CC[C@@]2(O[C@@]1(C[C@@H](C)C(=O)O1)C[C@H]2C)[C@@]3(C)CC[C@]46C[C@]56CCC(OC(C)=O)[C@]7(C)C', '[H][C@@:42]57[CH2:21][CH2:26][C@@:49]4([H])[C@:50]3([CH3:21])[CH2:30][CH2:36][C@@:100]2(O[C@@:114]1([CH2:37][C@@H:36]([CH3:15])[C:179](=O)O1)[CH2:45][C@H:43]2[CH3:18])[C@@:49]3([CH3:21])[CH2:28][CH2:26][C@:20]46[CH2:30][C@:27]56[CH2:26][CH2:25][CH:79](O[C:171]([CH3:21])=O)[C@:39]7([CH3:21])[CH3:26]', '39 45 H 13.99 -14.92 H 16.45 -11.27 C:3002 7.88 -14.50 C:27 23.05 -5.39 C:21 17.26 -8.11 C:28 13.58 -15.74 C:29 11.83 -15.74 C:30 17.72 -13.05 C:18 17.72 -8.85 O 9.10 -12.40 O 24.43 -8.11 C:2 11.53 -12.40 C:1 12.75 -11.68 C:6 15.24 -14.50 C:7 16.45 -13.81 C:15 19.01 -12.10 C:12 16.45 -9.55 C:11 15.24 -10.27 C:16 19.86 -10.98 C:24 21.04 -6.85 C:22 19.58 -7.58 C:19 13.99 -10.98 O 10.31 -14.50 O 22.05 -8.85 O 20.58 -9.61 C:3001 9.10 -13.81 C:26 23.05 -7.89 C:25 22.42 -6.64 C:20 18.58 -8.57 C:3 11.53 -13.81 C:4 12.75 -14.50 C:5 13.99 -13.81 C:8 16.45 -12.40 C:23 20.81 -8.23 C:14 17.72 -11.68 C:13 17.72 -10.27 C:10 13.99 -12.40 C:9 15.24 -11.68 C:17 19.21 -9.82 32 1 -2 33 2 -1 3 26 1 28 4 -1 29 5 -2 31 6 -2 31 7 -1 35 8 -2 36 9 -1 10 26 2 11 27 2 12 13 1 12 30 1 13 37 1 14 15 1 14 32 1 15 33 1 16 19 1 16 35 1 17 18 1 17 36 1 18 38 1 19 39 1 20 28 1 34 20 -2 21 29 1 21 34 1 37 22 -1 38 22 -1 23 26 1 23 30 1 24 27 1 34 24 -1 25 34 1 39 25 -2 27 28 1 29 39 1 30 31 1 31 32 1 32 37 1 33 35 1 33 38 1 35 36 1 36 39 1 37 38 1', '39 45 H 13.99 -14.92 H 16.45 -11.27 C 7.88 -14.50 C 23.05 -5.39 C 17.26 -8.11 C 13.58 -15.74 C 11.83 -15.74 C 17.72 -13.05 C 17.72 -8.85 O 9.10 -12.40 O 24.43 -8.11 C 11.53 -12.40 C 12.75 -11.68 C 15.24 -14.50 C 16.45 -13.81 C 19.01 -12.10 C 16.45 -9.55 C 15.24 -10.27 C 19.86 -10.98 C 21.04 -6.85 C 19.58 -7.58 C 13.99 -10.98 O 10.31 -14.50 O 22.05 -8.85 O 20.58 -9.61 C 9.10 -13.81 C 23.05 -7.89 C 22.42 -6.64 C 18.58 -8.57 C 11.53 -13.81 C 12.75 -14.50 C 13.99 -13.81 C 16.45 -12.40 C 20.81 -8.23 C 17.72 -11.68 C 17.72 -10.27 C 13.99 -12.40 C 15.24 -11.68 C 19.21 -9.82 32 1 -2 33 2 -1 3 26 1 28 4 -1 29 5 -2 31 6 -2 31 7 -1 35 8 -2 36 9 -1 10 26 2 11 27 2 12 13 1 12 30 1 13 37 1 14 15 1 14 32 1 15 33 1 16 19 1 16 35 1 17 18 1 17 36 1 18 38 1 19 39 1 20 28 1 34 20 -2 21 29 1 21 34 1 37 22 -1 38 22 -1 23 26 1 23 30 1 24 27 1 34 24 -1 25 34 1 39 25 -2 27 28 1 29 39 1 30 31 1 31 32 1 32 37 1 33 35 1 33 38 1 35 36 1 36 39 1 37 38 1', '39 45 H 13.99 -14.92 H 16.45 -11.27 C:21 7.88 -14.50 C:15 23.05 -5.39 C:18 17.26 -8.11 C:21 13.58 -15.74 C:26 11.83 -15.74 C:21 17.72 -13.05 C:21 17.72 -8.85 O 9.10 -12.40 O 24.43 -8.11 C:25 11.53 -12.40 C:26 12.75 -11.68 C:21 15.24 -14.50 C:26 16.45 -13.81 C:30 19.01 -12.10 C:28 16.45 -9.55 C:26 15.24 -10.27 C:36 19.86 -10.98 C:37 21.04 -6.85 C:45 19.58 -7.58 C:30 13.99 -10.98 O 10.31 -14.50 O 22.05 -8.85 O 20.58 -9.61 C:171 9.10 -13.81 C:179 23.05 -7.89 C:36 22.42 -6.64 C:43 18.58 -8.57 C:79 11.53 -13.81 C:39 12.75 -14.50 C:42 13.99 -13.81 C:49 16.45 -12.40 C:114 20.81 -8.23 C:50 17.72 -11.68 C:49 17.72 -10.27 C:27 13.99 -12.40 C:20 15.24 -11.68 C:100 19.21 -9.82 32 1 -2 33 2 -1 3 26 1 28 4 -1 29 5 -2 31 6 -2 31 7 -1 35 8 -2 36 9 -1 10 26 2 11 27 2 12 13 1 12 30 1 13 37 1 14 15 1 14 32 1 15 33 1 16 19 1 16 35 1 17 18 1 17 36 1 18 38 1 19 39 1 20 28 1 34 20 -2 21 29 1 21 34 1 37 22 -1 38 22 -1 23 26 1 23 30 1 24 27 1 34 24 -1 25 34 1 39 25 -2 27 28 1 29 39 1 30 31 1 31 32 1 32 37 1 33 35 1 33 38 1 35 36 1 36 39 1 37 38 1', 'C32H48O5', 512.355, 'C', 'np05_125_5', 3169, '', '', '1', 1, NULL, NULL),
(12236, '', '(23S,25R)-3a-Hydroxy-17,23-epoxy-9,19-cyclo-9b-lanostan-26,23-olide', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:5]57[CH2:6][CH2:7][C@@:8]4([H])[C@:14]3([CH3:30])[CH2:15][CH2:16][C@@:17]2(O[C@@:23]1([CH2:24][C@@H:25]([CH3:27])[C:26](=O)O1)[CH2:22][C@H:20]2[CH3:21])[C@@:13]3([CH3:18])[CH2:12][CH2:11][C@:9]46[CH2:19][C@:10]56[CH2:1][CH2:2][C@@H:3](O)[C@:4]7([CH3:28])[CH3:29]', '[H][C@@]57CC[C@@]4([H])[C@]3(C)CC[C@@]2(O[C@@]1(C[C@@H](C)C(=O)O1)C[C@H]2C)[C@@]3(C)CC[C@]46C[C@]56CC[C@@H](O)[C@]7(C)C', '[H][C@@:41]57[CH2:21][CH2:26][C@@:49]4([H])[C@:50]3([CH3:21])[CH2:29][CH2:36][C@@:100]2(O[C@@:113]1([CH2:37][C@@H:36]([CH3:15])[C:179](=O)O1)[CH2:45][C@H:43]2[CH3:18])[C@@:49]3([CH3:21])[CH2:28][CH2:28][C@:20]46[CH2:30][C@:27]56[CH2:26][CH2:25][C@@H:77](O)[C@:40]7([CH3:21])[CH3:26]', '36 42 H 12.71 -14.92 H 15.17 -11.28 C:27 21.78 -5.39 C:21 15.98 -8.11 C:28 12.30 -15.74 C:29 10.56 -15.74 C:30 16.44 -13.06 C:18 16.44 -8.85 O 23.16 -8.11 O 9.04 -14.52 C:2 10.26 -12.38 C:1 11.48 -11.69 C:6 13.96 -14.52 C:7 15.17 -13.83 C:15 17.73 -12.11 C:12 15.17 -9.55 C:16 18.59 -10.99 C:11 13.96 -10.28 C:24 19.77 -6.85 C:22 18.30 -7.58 C:19 12.71 -10.99 O 20.78 -8.85 O 19.31 -9.61 C:26 21.78 -7.89 C:25 21.15 -6.64 C:20 17.30 -8.57 C:3 10.26 -13.83 C:4 11.48 -14.52 C:5 12.71 -13.83 C:8 15.17 -12.38 C:14 16.44 -11.69 C:13 16.44 -10.28 C:23 19.54 -8.23 C:17 17.93 -9.82 C:10 12.71 -12.38 C:9 13.96 -11.69 29 1 -2 30 2 -1 25 3 -1 26 4 -2 28 5 -2 28 6 -1 31 7 -2 32 8 -1 9 24 2 27 10 -2 11 12 1 11 27 1 12 35 1 13 14 1 13 29 1 14 30 1 15 17 1 15 31 1 16 18 1 16 32 1 17 34 1 18 36 1 19 25 1 33 19 -2 20 26 1 20 33 1 35 21 -1 36 21 -1 22 24 1 33 22 -1 23 33 1 34 23 -2 24 25 1 26 34 1 27 28 1 28 29 1 29 35 1 30 31 1 30 36 1 31 32 1 32 34 1 35 36 1', '36 42 H 12.71 -14.92 H 15.17 -11.28 C 21.78 -5.39 C 15.98 -8.11 C 12.30 -15.74 C 10.56 -15.74 C 16.44 -13.06 C 16.44 -8.85 O 23.16 -8.11 O 9.04 -14.52 C 10.26 -12.38 C 11.48 -11.69 C 13.96 -14.52 C 15.17 -13.83 C 17.73 -12.11 C 15.17 -9.55 C 18.59 -10.99 C 13.96 -10.28 C 19.77 -6.85 C 18.30 -7.58 C 12.71 -10.99 O 20.78 -8.85 O 19.31 -9.61 C 21.78 -7.89 C 21.15 -6.64 C 17.30 -8.57 C 10.26 -13.83 C 11.48 -14.52 C 12.71 -13.83 C 15.17 -12.38 C 16.44 -11.69 C 16.44 -10.28 C 19.54 -8.23 C 17.93 -9.82 C 12.71 -12.38 C 13.96 -11.69 29 1 -2 30 2 -1 25 3 -1 26 4 -2 28 5 -2 28 6 -1 31 7 -2 32 8 -1 9 24 2 27 10 -2 11 12 1 11 27 1 12 35 1 13 14 1 13 29 1 14 30 1 15 17 1 15 31 1 16 18 1 16 32 1 17 34 1 18 36 1 19 25 1 33 19 -2 20 26 1 20 33 1 35 21 -1 36 21 -1 22 24 1 33 22 -1 23 33 1 34 23 -2 24 25 1 26 34 1 27 28 1 28 29 1 29 35 1 30 31 1 30 36 1 31 32 1 32 34 1 35 36 1', '36 42 H 12.71 -14.92 H 15.17 -11.28 C:15 21.78 -5.39 C:18 15.98 -8.11 C:21 12.30 -15.74 C:26 10.56 -15.74 C:21 16.44 -13.06 C:21 16.44 -8.85 O 23.16 -8.11 O 9.04 -14.52 C:25 10.26 -12.38 C:26 11.48 -11.69 C:21 13.96 -14.52 C:26 15.17 -13.83 C:29 17.73 -12.11 C:28 15.17 -9.55 C:36 18.59 -10.99 C:28 13.96 -10.28 C:37 19.77 -6.85 C:45 18.30 -7.58 C:30 12.71 -10.99 O 20.78 -8.85 O 19.31 -9.61 C:179 21.78 -7.89 C:36 21.15 -6.64 C:43 17.30 -8.57 C:77 10.26 -13.83 C:40 11.48 -14.52 C:41 12.71 -13.83 C:49 15.17 -12.38 C:50 16.44 -11.69 C:49 16.44 -10.28 C:113 19.54 -8.23 C:100 17.93 -9.82 C:27 12.71 -12.38 C:20 13.96 -11.69 29 1 -2 30 2 -1 25 3 -1 26 4 -2 28 5 -2 28 6 -1 31 7 -2 32 8 -1 9 24 2 27 10 -2 11 12 1 11 27 1 12 35 1 13 14 1 13 29 1 14 30 1 15 17 1 15 31 1 16 18 1 16 32 1 17 34 1 18 36 1 19 25 1 33 19 -2 20 26 1 20 33 1 35 21 -1 36 21 -1 22 24 1 33 22 -1 23 33 1 34 23 -2 24 25 1 26 34 1 27 28 1 28 29 1 29 35 1 30 31 1 30 36 1 31 32 1 32 34 1 35 36 1', 'C30H46O4', 470.334, 'C', 'np05_125_3', 3169, '', '', '1', 1, NULL, NULL),
(12237, 'Abietospiran', '', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:5]57[CH2:6][CH2:7][C@@:8]4([H])[C@:14]3([CH3:30])[CH2:15][CH2:16][C@@:17]2(O[C@@:23]1([CH2:24][C@@H:25]([CH3:27])[C:26](=O)O1)[CH2:22][C@H:20]2[CH3:21])[C@@:13]3([CH3:18])[CH2:12][CH2:11][C@:9]46[CH2:19][C@:10]56[CH2:1][CH2:2][C@@H:3](O[CH3:3001])[C@@:4]7([CH3:29])[CH3:28]', '[H][C@@]57CC[C@@]4([H])[C@]3(C)CC[C@@]2(O[C@@]1(C[C@@H](C)C(=O)O1)C[C@H]2C)[C@@]3(C)CC[C@]46C[C@]56CC[C@@H](OC)[C@@]7(C)C', '[H][C@@:42]57[CH2:21][CH2:24][C@@:49]4([H])[C@:50]3([CH3:21])[CH2:30][CH2:36][C@@:100]2(O[C@@:113]1([CH2:37][C@@H:36]([CH3:15])[C:179](=O)O1)[CH2:45][C@H:43]2[CH3:18])[C@@:49]3([CH3:22])[CH2:28][CH2:26][C@:20]46[CH2:30][C@:27]56[CH2:26][CH2:25][C@@H:87](O[CH3:57])[C@@:40]7([CH3:26])[CH3:21]', '37 43 H 13.33 -14.92 H 15.79 -11.28 C:3001 8.45 -13.83 C:27 22.40 -5.39 C:21 16.60 -8.11 C:29 11.18 -15.74 C:28 12.92 -15.74 C:30 17.06 -13.06 C:18 17.06 -8.85 O 23.78 -8.11 C:2 10.88 -12.38 C:1 12.10 -11.69 C:6 14.58 -14.52 C:7 15.79 -13.83 C:12 15.79 -9.55 C:15 18.35 -12.11 C:11 14.58 -10.28 C:16 19.21 -10.99 C:24 20.39 -6.85 C:22 18.92 -7.58 C:19 13.33 -10.99 O 9.66 -14.52 O 21.40 -8.85 O 19.93 -9.61 C:26 22.40 -7.89 C:25 21.77 -6.64 C:20 17.92 -8.57 C:3 10.88 -13.83 C:4 12.10 -14.52 C:5 13.33 -13.83 C:8 15.79 -12.38 C:23 20.16 -8.23 C:14 17.06 -11.69 C:13 17.06 -10.28 C:10 13.33 -12.38 C:9 14.58 -11.69 C:17 18.55 -9.82 30 1 -2 31 2 -1 3 22 1 26 4 -1 27 5 -2 29 6 -1 29 7 -2 33 8 -2 34 9 -1 10 25 2 11 12 1 11 28 1 12 35 1 13 14 1 13 30 1 14 31 1 15 17 1 15 34 1 16 18 1 16 33 1 17 36 1 18 37 1 19 26 1 32 19 -2 20 27 1 20 32 1 35 21 -1 36 21 -1 28 22 -2 23 25 1 32 23 -1 24 32 1 37 24 -2 25 26 1 27 37 1 28 29 1 29 30 1 30 35 1 31 33 1 31 36 1 33 34 1 34 37 1 35 36 1', '37 43 H 13.33 -14.92 H 15.79 -11.28 C 8.45 -13.83 C 22.40 -5.39 C 16.60 -8.11 C 11.18 -15.74 C 12.92 -15.74 C 17.06 -13.06 C 17.06 -8.85 O 23.78 -8.11 C 10.88 -12.38 C 12.10 -11.69 C 14.58 -14.52 C 15.79 -13.83 C 15.79 -9.55 C 18.35 -12.11 C 14.58 -10.28 C 19.21 -10.99 C 20.39 -6.85 C 18.92 -7.58 C 13.33 -10.99 O 9.66 -14.52 O 21.40 -8.85 O 19.93 -9.61 C 22.40 -7.89 C 21.77 -6.64 C 17.92 -8.57 C 10.88 -13.83 C 12.10 -14.52 C 13.33 -13.83 C 15.79 -12.38 C 20.16 -8.23 C 17.06 -11.69 C 17.06 -10.28 C 13.33 -12.38 C 14.58 -11.69 C 18.55 -9.82 30 1 -2 31 2 -1 3 22 1 26 4 -1 27 5 -2 29 6 -1 29 7 -2 33 8 -2 34 9 -1 10 25 2 11 12 1 11 28 1 12 35 1 13 14 1 13 30 1 14 31 1 15 17 1 15 34 1 16 18 1 16 33 1 17 36 1 18 37 1 19 26 1 32 19 -2 20 27 1 20 32 1 35 21 -1 36 21 -1 28 22 -2 23 25 1 32 23 -1 24 32 1 37 24 -2 25 26 1 27 37 1 28 29 1 29 30 1 30 35 1 31 33 1 31 36 1 33 34 1 34 37 1 35 36 1', '37 43 H 13.33 -14.92 H 15.79 -11.28 C:57 8.45 -13.83 C:15 22.40 -5.39 C:18 16.60 -8.11 C:26 11.18 -15.74 C:21 12.92 -15.74 C:21 17.06 -13.06 C:22 17.06 -8.85 O 23.78 -8.11 C:25 10.88 -12.38 C:26 12.10 -11.69 C:21 14.58 -14.52 C:24 15.79 -13.83 C:28 15.79 -9.55 C:30 18.35 -12.11 C:26 14.58 -10.28 C:36 19.21 -10.99 C:37 20.39 -6.85 C:45 18.92 -7.58 C:30 13.33 -10.99 O 9.66 -14.52 O 21.40 -8.85 O 19.93 -9.61 C:179 22.40 -7.89 C:36 21.77 -6.64 C:43 17.92 -8.57 C:87 10.88 -13.83 C:40 12.10 -14.52 C:42 13.33 -13.83 C:49 15.79 -12.38 C:113 20.16 -8.23 C:50 17.06 -11.69 C:49 17.06 -10.28 C:27 13.33 -12.38 C:20 14.58 -11.69 C:100 18.55 -9.82 30 1 -2 31 2 -1 3 22 1 26 4 -1 27 5 -2 29 6 -1 29 7 -2 33 8 -2 34 9 -1 10 25 2 11 12 1 11 28 1 12 35 1 13 14 1 13 30 1 14 31 1 15 17 1 15 34 1 16 18 1 16 33 1 17 36 1 18 37 1 19 26 1 32 19 -2 20 27 1 20 32 1 35 21 -1 36 21 -1 28 22 -2 23 25 1 32 23 -1 24 32 1 37 24 -2 25 26 1 27 37 1 28 29 1 29 30 1 30 35 1 31 33 1 31 36 1 33 34 1 34 37 1 35 36 1', 'C31H48O4', 484.345, 'C', 'np05_125_1', 3169, '', '', '1', 1, NULL, NULL),
(12238, '', '(23S,25R)-3a-Oxo-17,23-epoxy-9,19-cyclo-9b-lanostan-26,23-olide', 'Terpenoids', 'Triterpenoids', 'Cycloartanes', '[H][C@@:5]57[CH2:6][CH2:7][C@@:8]4([H])[C@:14]3([CH3:30])[CH2:15][CH2:16][C@@:17]2(O[C@@:23]1([CH2:24][C@@H:25]([CH3:27])[C:26](=O)O1)[CH2:22][C@H:20]2[CH3:21])[C@@:13]3([CH3:18])[CH2:12][CH2:11][C@:9]46[CH2:19][C@:10]56[CH2:1][CH2:2][C:3](=O)[C@@:4]7([CH3:29])[CH3:28]', '[H][C@@]57CC[C@@]4([H])[C@]3(C)CC[C@@]2(O[C@@]1(C[C@@H](C)C(=O)O1)C[C@H]2C)[C@@]3(C)CC[C@]46C[C@]56CCC(=O)[C@@]7(C)C', '[H][C@@:48]57[CH2:21][CH2:26][C@@:49]4([H])[C@:50]3([CH3:21])[CH2:29][CH2:36][C@@:100]2(O[C@@:113]1([CH2:37][C@@H:36]([CH3:15])[C:179](=O)O1)[CH2:45][C@H:43]2[CH3:18])[C@@:49]3([CH3:21])[CH2:33][CH2:26][C@:21]46[CH2:29][C@:26]56[CH2:25][CH2:45][C:216](=O)[C@@:50]7([CH3:22])[CH3:21]', '36 42 H 12.76 -14.92 H 15.22 -11.28 C:27 21.83 -5.39 C:21 16.03 -8.11 C:29 10.61 -15.74 C:28 12.35 -15.74 C:30 16.49 -13.06 C:18 16.49 -8.85 O 9.09 -14.52 O 23.21 -8.11 C:2 10.31 -12.38 C:6 14.01 -14.52 C:7 15.22 -13.83 C:1 11.53 -11.69 C:12 15.22 -9.55 C:15 17.78 -12.11 C:11 14.01 -10.28 C:16 18.64 -10.99 C:24 19.82 -6.85 C:22 18.35 -7.58 C:19 12.76 -10.99 O 20.83 -8.85 O 19.36 -9.61 C:3 10.31 -13.83 C:26 21.83 -7.89 C:25 21.20 -6.64 C:20 17.35 -8.57 C:4 11.53 -14.52 C:5 12.76 -13.83 C:8 15.22 -12.38 C:23 19.59 -8.23 C:14 16.49 -11.69 C:13 16.49 -10.28 C:10 12.76 -12.38 C:9 14.01 -11.69 C:17 17.98 -9.82 29 1 -2 30 2 -1 26 3 -1 27 4 -2 28 5 -1 28 6 -2 32 7 -2 33 8 -1 9 24 2 10 25 2 11 14 1 11 24 1 12 13 1 12 29 1 13 30 1 14 34 1 15 17 1 15 33 1 16 18 1 16 32 1 17 35 1 18 36 1 19 26 1 31 19 -2 20 27 1 20 31 1 34 21 -1 35 21 -1 22 25 1 31 22 -1 23 31 1 36 23 -2 24 28 1 25 26 1 27 36 1 28 29 1 29 34 1 30 32 1 30 35 1 32 33 1 33 36 1 34 35 1', '36 42 H 12.76 -14.92 H 15.22 -11.28 C 21.83 -5.39 C 16.03 -8.11 C 10.61 -15.74 C 12.35 -15.74 C 16.49 -13.06 C 16.49 -8.85 O 9.09 -14.52 O 23.21 -8.11 C 10.31 -12.38 C 14.01 -14.52 C 15.22 -13.83 C 11.53 -11.69 C 15.22 -9.55 C 17.78 -12.11 C 14.01 -10.28 C 18.64 -10.99 C 19.82 -6.85 C 18.35 -7.58 C 12.76 -10.99 O 20.83 -8.85 O 19.36 -9.61 C 10.31 -13.83 C 21.83 -7.89 C 21.20 -6.64 C 17.35 -8.57 C 11.53 -14.52 C 12.76 -13.83 C 15.22 -12.38 C 19.59 -8.23 C 16.49 -11.69 C 16.49 -10.28 C 12.76 -12.38 C 14.01 -11.69 C 17.98 -9.82 29 1 -2 30 2 -1 26 3 -1 27 4 -2 28 5 -1 28 6 -2 32 7 -2 33 8 -1 9 24 2 10 25 2 11 14 1 11 24 1 12 13 1 12 29 1 13 30 1 14 34 1 15 17 1 15 33 1 16 18 1 16 32 1 17 35 1 18 36 1 19 26 1 31 19 -2 20 27 1 20 31 1 34 21 -1 35 21 -1 22 25 1 31 22 -1 23 31 1 36 23 -2 24 28 1 25 26 1 27 36 1 28 29 1 29 34 1 30 32 1 30 35 1 32 33 1 33 36 1 34 35 1', '36 42 H 12.76 -14.92 H 15.22 -11.28 C:15 21.83 -5.39 C:18 16.03 -8.11 C:22 10.61 -15.74 C:21 12.35 -15.74 C:21 16.49 -13.06 C:21 16.49 -8.85 O 9.09 -14.52 O 23.21 -8.11 C:45 10.31 -12.38 C:21 14.01 -14.52 C:26 15.22 -13.83 C:25 11.53 -11.69 C:33 15.22 -9.55 C:29 17.78 -12.11 C:26 14.01 -10.28 C:36 18.64 -10.99 C:37 19.82 -6.85 C:45 18.35 -7.58 C:29 12.76 -10.99 O 20.83 -8.85 O 19.36 -9.61 C:216 10.31 -13.83 C:179 21.83 -7.89 C:36 21.20 -6.64 C:43 17.35 -8.57 C:50 11.53 -14.52 C:48 12.76 -13.83 C:49 15.22 -12.38 C:113 19.59 -8.23 C:50 16.49 -11.69 C:49 16.49 -10.28 C:26 12.76 -12.38 C:21 14.01 -11.69 C:100 17.98 -9.82 29 1 -2 30 2 -1 26 3 -1 27 4 -2 28 5 -1 28 6 -2 32 7 -2 33 8 -1 9 24 2 10 25 2 11 14 1 11 24 1 12 13 1 12 29 1 13 30 1 14 34 1 15 17 1 15 33 1 16 18 1 16 32 1 17 35 1 18 36 1 19 26 1 31 19 -2 20 27 1 20 31 1 34 21 -1 35 21 -1 22 25 1 31 22 -1 23 31 1 36 23 -2 24 28 1 25 26 1 27 36 1 28 29 1 29 34 1 30 32 1 30 35 1 32 33 1 33 36 1 34 35 1', 'C30H44O4', 468.334, 'C', 'np05_125_4', 3169, '', '', '1', 1, NULL, NULL),
(12239, '11a,15a-Diacetoxybrachycarpon-22(23)-ene', '', 'Terpenoids', 'Triterpenoids', 'Dammaranes', '[H][C@@:5]45[CH2:6][CH2:7][C@:8]3([CH3:30])[C@:9]([H])([C@H:11](O[C:11001]([CH3:11002])=O)[CH2:12][C@:13]2([H])[C@@:17]([H])([C@:20]1([CH3:21])[CH:22]=[CH:23][C:24](=O)O1)[CH2:16][C@H:15](O[C:15001]([CH3:15002])=O)[C@:14]23[CH3:18])[C@@:10]4([CH3:19])[C@H:1](O[C:1001]([CH3:1002])=O)[CH2:2][C:3](=O)O[C@@:4]5([CH3:29])[CH3:28]', '[H][C@@]45CC[C@]3(C)[C@]([H])([C@H](OC(C)=O)C[C@]2([H])[C@@]([H])([C@]1(C)C=CC(=O)O1)C[C@H](OC(C)=O)[C@]23C)[C@@]4(C)[C@H](OC(C)=O)CC(=O)O[C@@]5(C)C', '[H][C@@:53]45[CH2:23][CH2:35][C@:51]3([CH3:17])[C@:51]([H])([C@H:72](O[C:170]([CH3:21])=O)[CH2:33][C@:40]2([H])[C@@:45]([H])([C@:90]1([CH3:23])[CH:158]=[CH:122][C:172](=O)O1)[CH2:33][C@H:73](O[C:170]([CH3:21])=O)[C@:42]23[CH3:11])[C@@:44]4([CH3:14])[C@H:79](O[C:170]([CH3:22])=O)[CH2:37][C:172](=O)O[C@@:84]5([CH3:27])[CH3:30]', '47 51 H 14.51 -14.63 H 19.19 -10.50 H 18.17 -8.87 H 15.62 -12.47 C:1002 12.00 -7.79 C:11002 13.18 -7.24 C:15002 21.78 -14.80 C:29 12.43 -15.69 C:28 14.17 -15.56 C:21 18.58 -7.94 C:30 16.89 -10.71 C:18 18.19 -12.92 C:19 14.30 -10.71 O 10.77 -9.86 O 15.62 -7.24 O 22.28 -12.42 O 22.45 -5.47 O 9.81 -12.92 C:23 19.97 -5.87 C:22 19.13 -7.02 C:6 15.62 -14.38 C:7 16.89 -13.67 C:2 11.81 -11.65 C:12 16.89 -9.24 C:16 20.38 -10.71 O 13.18 -9.94 O 14.38 -9.33 O 19.97 -13.17 O 11.81 -14.19 O 21.34 -7.73 C:1001 12.00 -9.18 C:11001 14.38 -7.94 C:15001 21.34 -13.46 C:24 21.34 -6.31 C:3 11.20 -12.92 C:1 13.18 -11.34 C:11 15.62 -9.99 C:15 19.53 -11.84 C:4 13.18 -14.51 C:20 19.97 -8.16 C:5 14.30 -13.67 C:17 19.53 -9.54 C:13 18.17 -9.99 C:8 16.89 -12.17 C:9 15.62 -11.42 C:14 18.17 -11.42 C:10 14.30 -12.17 41 1 -2 42 2 -2 43 3 -1 45 4 -2 5 31 1 6 32 1 7 33 1 39 8 -1 39 9 -2 40 10 -1 44 11 -1 46 12 -2 47 13 -1 14 31 2 15 32 2 16 33 2 17 34 2 18 35 2 19 20 2 19 34 1 20 40 1 21 22 1 21 41 1 22 44 1 23 35 1 23 36 1 24 37 1 24 43 1 25 38 1 25 42 1 26 31 1 36 26 -1 27 32 1 37 27 -2 28 33 1 38 28 -2 29 35 1 29 39 1 30 34 1 30 40 1 36 47 1 37 45 1 38 46 1 39 41 1 40 42 1 41 47 1 42 43 1 43 46 1 44 45 1 44 46 1 45 47 1', '47 51 H 14.51 -14.63 H 19.19 -10.50 H 18.17 -8.87 H 15.62 -12.47 C 12.00 -7.79 C 13.18 -7.24 C 21.78 -14.80 C 12.43 -15.69 C 14.17 -15.56 C 18.58 -7.94 C 16.89 -10.71 C 18.19 -12.92 C 14.30 -10.71 O 10.77 -9.86 O 15.62 -7.24 O 22.28 -12.42 O 22.45 -5.47 O 9.81 -12.92 C 19.97 -5.87 C 19.13 -7.02 C 15.62 -14.38 C 16.89 -13.67 C 11.81 -11.65 C 16.89 -9.24 C 20.38 -10.71 O 13.18 -9.94 O 14.38 -9.33 O 19.97 -13.17 O 11.81 -14.19 O 21.34 -7.73 C 12.00 -9.18 C 14.38 -7.94 C 21.34 -13.46 C 21.34 -6.31 C 11.20 -12.92 C 13.18 -11.34 C 15.62 -9.99 C 19.53 -11.84 C 13.18 -14.51 C 19.97 -8.16 C 14.30 -13.67 C 19.53 -9.54 C 18.17 -9.99 C 16.89 -12.17 C 15.62 -11.42 C 18.17 -11.42 C 14.30 -12.17 41 1 -2 42 2 -2 43 3 -1 45 4 -2 5 31 1 6 32 1 7 33 1 39 8 -1 39 9 -2 40 10 -1 44 11 -1 46 12 -2 47 13 -1 14 31 2 15 32 2 16 33 2 17 34 2 18 35 2 19 20 2 19 34 1 20 40 1 21 22 1 21 41 1 22 44 1 23 35 1 23 36 1 24 37 1 24 43 1 25 38 1 25 42 1 26 31 1 36 26 -1 27 32 1 37 27 -2 28 33 1 38 28 -2 29 35 1 29 39 1 30 34 1 30 40 1 36 47 1 37 45 1 38 46 1 39 41 1 40 42 1 41 47 1 42 43 1 43 46 1 44 45 1 44 46 1 45 47 1', '47 51 H 14.51 -14.63 H 19.19 -10.50 H 18.17 -8.87 H 15.62 -12.47 C:22 12.00 -7.79 C:21 13.18 -7.24 C:21 21.78 -14.80 C:27 12.43 -15.69 C:30 14.17 -15.56 C:23 18.58 -7.94 C:17 16.89 -10.71 C:11 18.19 -12.92 C:14 14.30 -10.71 O 10.77 -9.86 O 15.62 -7.24 O 22.28 -12.42 O 22.45 -5.47 O 9.81 -12.92 C:122 19.97 -5.87 C:158 19.13 -7.02 C:23 15.62 -14.38 C:35 16.89 -13.67 C:37 11.81 -11.65 C:33 16.89 -9.24 C:33 20.38 -10.71 O 13.18 -9.94 O 14.38 -9.33 O 19.97 -13.17 O 11.81 -14.19 O 21.34 -7.73 C:170 12.00 -9.18 C:170 14.38 -7.94 C:170 21.34 -13.46 C:172 21.34 -6.31 C:172 11.20 -12.92 C:79 13.18 -11.34 C:72 15.62 -9.99 C:73 19.53 -11.84 C:84 13.18 -14.51 C:90 19.97 -8.16 C:53 14.30 -13.67 C:45 19.53 -9.54 C:40 18.17 -9.99 C:51 16.89 -12.17 C:51 15.62 -11.42 C:42 18.17 -11.42 C:44 14.30 -12.17 41 1 -2 42 2 -2 43 3 -1 45 4 -2 5 31 1 6 32 1 7 33 1 39 8 -1 39 9 -2 40 10 -1 44 11 -1 46 12 -2 47 13 -1 14 31 2 15 32 2 16 33 2 17 34 2 18 35 2 19 20 2 19 34 1 20 40 1 21 22 1 21 41 1 22 44 1 23 35 1 23 36 1 24 37 1 24 43 1 25 38 1 25 42 1 26 31 1 36 26 -1 27 32 1 37 27 -2 28 33 1 38 28 -2 29 35 1 29 39 1 30 34 1 30 40 1 36 47 1 37 45 1 38 46 1 39 41 1 40 42 1 41 47 1 42 43 1 43 46 1 44 45 1 44 46 1 45 47 1', 'C33H46O10', 602.379, 'C', 'np01_106_1', 3170, '', '', '1', 1, NULL, NULL),
(12240, '11a,15a-Diacetoxybrachycarpon-22(23)-ene', '', 'Terpenoids', 'Triterpenoids', 'Dammaranes', '[H][C@:17]2([C@:20]1([CH3:21])[CH:22]=[CH:23][C:24](=O)O1)[CH2:16][CH2:15][C@:14]3([CH3:18])[C@:13]2([H])[CH2:12][C@@H:11](O[C:11001]([CH3:11002])=O)[C@@:9]5([H])[C@@:8]3([CH3:30])[CH2:7][CH2:6][C@@:5]4([H])[C@:4]([CH3:29])([CH3:28])O[C:3](=O)[CH2:2][C@@H:1](O[C:1001]([CH3:1002])=O)[C@@:10]45[CH3:19]', '[H][C@]2([C@]1(C)C=CC(=O)O1)CC[C@]3(C)[C@]2([H])C[C@@H](OC(C)=O)[C@@]5([H])[C@@]3(C)CC[C@@]4([H])[C@](C)(C)OC(=O)C[C@@H](OC(C)=O)[C@@]45C', '[H][C@:46]2([C@:90]1([CH3:23])[CH:159]=[CH:121][C:172](=O)O1)[CH2:28][CH2:30][C@:41]3([CH3:16])[C@:42]2([H])[CH2:34][C@@H:73](O[C:171]([CH3:21])=O)[C@@:51]5([H])[C@@:50]3([CH3:17])[CH2:35][CH2:23][C@@:53]4([H])[C@:84]([CH3:26])([CH3:30])O[C:172](=O)[CH2:37][C@@H:79](O[C:170]([CH3:22])=O)[C@@:44]45[CH3:14]', '43 47 H 19.19 -10.50 H 14.51 -14.63 H 18.17 -8.87 H 15.62 -12.47 C:1002 12.00 -7.79 C:11002 13.18 -7.24 C:29 12.43 -15.69 C:28 14.17 -15.56 C:21 18.58 -7.94 C:18 18.19 -12.92 C:30 16.89 -10.71 C:19 14.30 -10.71 O 10.77 -9.86 O 15.62 -7.24 O 22.45 -5.47 O 9.81 -12.92 C:23 19.97 -5.87 C:22 19.13 -7.02 C:16 20.38 -10.71 C:6 15.62 -14.38 C:15 19.53 -11.84 C:7 16.89 -13.67 C:2 11.81 -11.65 C:12 16.89 -9.24 O 13.18 -9.94 O 14.38 -9.33 O 11.81 -14.19 O 21.34 -7.73 C:1001 12.00 -9.18 C:11001 14.38 -7.94 C:24 21.34 -6.31 C:3 11.20 -12.92 C:1 13.18 -11.34 C:11 15.62 -9.99 C:4 13.18 -14.51 C:20 19.97 -8.16 C:17 19.53 -9.54 C:5 14.30 -13.67 C:13 18.17 -9.99 C:14 18.17 -11.42 C:8 16.89 -12.17 C:9 15.62 -11.42 C:10 14.30 -12.17 37 1 -2 38 2 -2 39 3 -1 42 4 -2 5 29 1 6 30 1 35 7 -1 35 8 -2 36 9 -1 40 10 -2 41 11 -1 43 12 -1 13 29 2 14 30 2 15 31 2 16 32 2 17 18 2 17 31 1 18 36 1 19 21 1 19 37 1 20 22 1 20 38 1 21 40 1 22 41 1 23 32 1 23 33 1 24 34 1 24 39 1 25 29 1 33 25 -1 26 30 1 34 26 -2 27 32 1 27 35 1 28 31 1 28 36 1 33 43 1 34 42 1 35 38 1 36 37 1 37 39 1 38 43 1 39 40 1 40 41 1 41 42 1 42 43 1', '43 47 H 19.19 -10.50 H 14.51 -14.63 H 18.17 -8.87 H 15.62 -12.47 C 12.00 -7.79 C 13.18 -7.24 C 12.43 -15.69 C 14.17 -15.56 C 18.58 -7.94 C 18.19 -12.92 C 16.89 -10.71 C 14.30 -10.71 O 10.77 -9.86 O 15.62 -7.24 O 22.45 -5.47 O 9.81 -12.92 C 19.97 -5.87 C 19.13 -7.02 C 20.38 -10.71 C 15.62 -14.38 C 19.53 -11.84 C 16.89 -13.67 C 11.81 -11.65 C 16.89 -9.24 O 13.18 -9.94 O 14.38 -9.33 O 11.81 -14.19 O 21.34 -7.73 C 12.00 -9.18 C 14.38 -7.94 C 21.34 -6.31 C 11.20 -12.92 C 13.18 -11.34 C 15.62 -9.99 C 13.18 -14.51 C 19.97 -8.16 C 19.53 -9.54 C 14.30 -13.67 C 18.17 -9.99 C 18.17 -11.42 C 16.89 -12.17 C 15.62 -11.42 C 14.30 -12.17 37 1 -2 38 2 -2 39 3 -1 42 4 -2 5 29 1 6 30 1 35 7 -1 35 8 -2 36 9 -1 40 10 -2 41 11 -1 43 12 -1 13 29 2 14 30 2 15 31 2 16 32 2 17 18 2 17 31 1 18 36 1 19 21 1 19 37 1 20 22 1 20 38 1 21 40 1 22 41 1 23 32 1 23 33 1 24 34 1 24 39 1 25 29 1 33 25 -1 26 30 1 34 26 -2 27 32 1 27 35 1 28 31 1 28 36 1 33 43 1 34 42 1 35 38 1 36 37 1 37 39 1 38 43 1 39 40 1 40 41 1 41 42 1 42 43 1', '43 47 H 19.19 -10.50 H 14.51 -14.63 H 18.17 -8.87 H 15.62 -12.47 C:22 12.00 -7.79 C:21 13.18 -7.24 C:26 12.43 -15.69 C:30 14.17 -15.56 C:23 18.58 -7.94 C:16 18.19 -12.92 C:17 16.89 -10.71 C:14 14.30 -10.71 O 10.77 -9.86 O 15.62 -7.24 O 22.45 -5.47 O 9.81 -12.92 C:121 19.97 -5.87 C:159 19.13 -7.02 C:28 20.38 -10.71 C:23 15.62 -14.38 C:30 19.53 -11.84 C:35 16.89 -13.67 C:37 11.81 -11.65 C:34 16.89 -9.24 O 13.18 -9.94 O 14.38 -9.33 O 11.81 -14.19 O 21.34 -7.73 C:170 12.00 -9.18 C:171 14.38 -7.94 C:172 21.34 -6.31 C:172 11.20 -12.92 C:79 13.18 -11.34 C:73 15.62 -9.99 C:84 13.18 -14.51 C:90 19.97 -8.16 C:46 19.53 -9.54 C:53 14.30 -13.67 C:42 18.17 -9.99 C:41 18.17 -11.42 C:50 16.89 -12.17 C:51 15.62 -11.42 C:44 14.30 -12.17 37 1 -2 38 2 -2 39 3 -1 42 4 -2 5 29 1 6 30 1 35 7 -1 35 8 -2 36 9 -1 40 10 -2 41 11 -1 43 12 -1 13 29 2 14 30 2 15 31 2 16 32 2 17 18 2 17 31 1 18 36 1 19 21 1 19 37 1 20 22 1 20 38 1 21 40 1 22 41 1 23 32 1 23 33 1 24 34 1 24 39 1 25 29 1 33 25 -1 26 30 1 34 26 -2 27 32 1 27 35 1 28 31 1 28 36 1 33 43 1 34 42 1 35 38 1 36 37 1 37 39 1 38 43 1 39 40 1 40 41 1 41 42 1 42 43 1', 'C31H44O8', 544.359, '', 'np01_106_2', 3170, '', '', '1', 1, NULL, NULL),
(12241, '20(S)-Protopanaxatriol', '', 'Terpenoids', 'Triterpenoids', 'Dammaranes', '[H][C@:17]3([C@@:20]([CH3:21])(O)[CH2:22][CH2:23][CH:24]=[C:25]([CH3:26])[CH3:27])[CH2:16][CH2:15][C@@:14]4([CH3:18])[C@:8]2([CH3:30])[CH2:7][C@H:6](O)[C@@:5]1([H])[C@@:4]([CH3:28])([CH3:29])[C@@H:3](O)[CH2:2][CH2:1][C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][C@@H:12](O)[C@:13]34[H]', '[H][C@]3([C@@](C)(O)CCC=C(C)C)CC[C@@]4(C)[C@]2(C)C[C@H](O)[C@@]1([H])[C@@](C)(C)[C@@H](O)CC[C@]1(C)[C@@]2([H])C[C@@H](O)[C@]34[H]', '[H][C@:55]3([C@@:73]([CH3:27])(O)[CH2:36][CH2:23][CH:126]=[C:131]([CH3:26])[CH3:18])[CH2:27][CH2:31][C@@:52]4([CH3:17])[C@:41]2([CH3:18])[CH2:47][C@H:68](O)[C@@:62]1([H])[C@@:40]([CH3:32])([CH3:16])[C@@H:78](O)[CH2:28][CH2:39][C@:39]1([CH3:17])[C@@:50]2([H])[CH2:32][C@@H:71](O)[C@:48]34[H]', '38 41 H 16.93 -9.81 H 13.41 -11.76 H 12.09 -14.03 H 15.91 -8.21 C:26 23.82 -8.74 C:27 21.97 -10.38 C:28 11.58 -14.91 C:29 10.07 -14.86 C:21 16.37 -7.07 C:19 12.09 -10.01 C:18 15.93 -12.20 C:30 14.65 -10.01 O 8.44 -13.69 O 14.65 -7.18 O 13.41 -15.05 O 17.41 -6.13 C:24 21.46 -7.97 C:23 20.06 -8.27 C:2 9.63 -11.46 C:22 19.11 -7.21 C:1 10.86 -10.72 C:16 18.11 -10.01 C:15 17.26 -11.14 C:11 13.41 -9.30 C:7 14.65 -12.94 C:25 22.41 -9.05 C:3 9.63 -12.94 C:12 14.65 -8.58 C:6 13.41 -13.64 C:4 10.86 -13.64 C:20 17.70 -7.50 C:17 17.26 -8.87 C:9 13.41 -10.72 C:10 12.09 -11.46 C:14 15.91 -10.72 C:8 14.65 -11.46 C:5 12.09 -12.94 C:13 15.91 -9.30 32 1 -2 33 2 -2 37 3 -2 38 4 -1 5 26 1 6 26 1 30 7 -2 30 8 -1 31 9 -2 34 10 -1 35 11 -2 36 12 -1 27 13 -1 28 14 -1 29 15 -2 31 16 -1 17 18 1 17 26 2 18 20 1 19 21 1 19 27 1 20 31 1 21 34 1 22 23 1 22 32 1 23 35 1 24 28 1 24 33 1 25 29 1 25 36 1 27 30 1 28 38 1 29 37 1 30 37 1 31 32 1 32 38 1 33 34 1 33 36 1 34 37 1 35 36 1 35 38 1', '38 41 H 16.93 -9.81 H 13.41 -11.76 H 12.09 -14.03 H 15.91 -8.21 C 23.82 -8.74 C 21.97 -10.38 C 11.58 -14.91 C 10.07 -14.86 C 16.37 -7.07 C 12.09 -10.01 C 15.93 -12.20 C 14.65 -10.01 O 8.44 -13.69 O 14.65 -7.18 O 13.41 -15.05 O 17.41 -6.13 C 21.46 -7.97 C 20.06 -8.27 C 9.63 -11.46 C 19.11 -7.21 C 10.86 -10.72 C 18.11 -10.01 C 17.26 -11.14 C 13.41 -9.30 C 14.65 -12.94 C 22.41 -9.05 C 9.63 -12.94 C 14.65 -8.58 C 13.41 -13.64 C 10.86 -13.64 C 17.70 -7.50 C 17.26 -8.87 C 13.41 -10.72 C 12.09 -11.46 C 15.91 -10.72 C 14.65 -11.46 C 12.09 -12.94 C 15.91 -9.30 32 1 -2 33 2 -2 37 3 -2 38 4 -1 5 26 1 6 26 1 30 7 -2 30 8 -1 31 9 -2 34 10 -1 35 11 -2 36 12 -1 27 13 -1 28 14 -1 29 15 -2 31 16 -1 17 18 1 17 26 2 18 20 1 19 21 1 19 27 1 20 31 1 21 34 1 22 23 1 22 32 1 23 35 1 24 28 1 24 33 1 25 29 1 25 36 1 27 30 1 28 38 1 29 37 1 30 37 1 31 32 1 32 38 1 33 34 1 33 36 1 34 37 1 35 36 1 35 38 1', '38 41 H 16.93 -9.81 H 13.41 -11.76 H 12.09 -14.03 H 15.91 -8.21 C:26 23.82 -8.74 C:18 21.97 -10.38 C:32 11.58 -14.91 C:16 10.07 -14.86 C:27 16.37 -7.07 C:17 12.09 -10.01 C:17 15.93 -12.20 C:18 14.65 -10.01 O 8.44 -13.69 O 14.65 -7.18 O 13.41 -15.05 O 17.41 -6.13 C:126 21.46 -7.97 C:23 20.06 -8.27 C:28 9.63 -11.46 C:36 19.11 -7.21 C:39 10.86 -10.72 C:27 18.11 -10.01 C:31 17.26 -11.14 C:32 13.41 -9.30 C:47 14.65 -12.94 C:131 22.41 -9.05 C:78 9.63 -12.94 C:71 14.65 -8.58 C:68 13.41 -13.64 C:40 10.86 -13.64 C:73 17.70 -7.50 C:55 17.26 -8.87 C:50 13.41 -10.72 C:39 12.09 -11.46 C:52 15.91 -10.72 C:41 14.65 -11.46 C:62 12.09 -12.94 C:48 15.91 -9.30 32 1 -2 33 2 -2 37 3 -2 38 4 -1 5 26 1 6 26 1 30 7 -2 30 8 -1 31 9 -2 34 10 -1 35 11 -2 36 12 -1 27 13 -1 28 14 -1 29 15 -2 31 16 -1 17 18 1 17 26 2 18 20 1 19 21 1 19 27 1 20 31 1 21 34 1 22 23 1 22 32 1 23 35 1 24 28 1 24 33 1 25 29 1 25 36 1 27 30 1 28 38 1 29 37 1 30 37 1 31 32 1 32 38 1 33 34 1 33 36 1 34 37 1 35 36 1 35 38 1', 'C30H52O4', 476.35, 'P', 'np05_678_1', 3171, '', '', '1', 1, NULL, NULL),
(12242, '12-Oxo-15a-hydroxyl-20(S)-protopanaxatriol', '', 'Terpenoids', 'Triterpenoids', 'Dammaranes', '[H][C@:17]1([C@@:20]([CH3:21])(O)[CH2:22][CH2:23][CH:24]=[C:25]([CH3:27])[CH3:26])[CH2:16][C@H:15](O)[C@:14]4([CH3:18])[C@:13]1([H])[C:12](=O)[CH2:11][C@:9]3([H])[C@@:10]2([CH3:19])[CH2:1][CH2:2][C@H:3](O)[C@@:4]([CH3:29])([CH3:28])[C@:5]2([H])[C@@H:6](O)[CH2:7][C@:8]34[CH3:30]', '[H][C@]1([C@@](C)(O)CCC=C(C)C)C[C@H](O)[C@]4(C)[C@]1([H])C(=O)C[C@]3([H])[C@@]2(C)CC[C@H](O)[C@@](C)(C)[C@]2([H])[C@@H](O)C[C@]34C', '[H][C@:41]1([C@@:73]([CH3:26])(O)[CH2:42][CH2:24][CH:126]=[C:131]([CH3:18])[CH3:26])[CH2:34][C@H:73](O)[C@:57]4([CH3:11])[C@:54]1([H])[C:211](=O)[CH2:40][C@:55]3([H])[C@@:39]2([CH3:17])[CH2:39][CH2:28][C@H:78](O)[C@@:40]([CH3:16])([CH3:32])[C@:62]2([H])[C@@H:68](O)[CH2:47][C@:42]34[CH3:18]', '39 42 H 16.93 -9.81 H 13.41 -11.76 H 15.93 -8.21 H 12.09 -14.03 C:27 21.97 -10.38 C:26 23.82 -8.74 C:29 10.07 -14.86 C:28 11.58 -14.91 C:21 16.37 -7.07 C:19 12.09 -10.01 C:30 14.65 -10.01 C:18 15.93 -12.20 O 14.65 -7.18 O 8.44 -13.69 O 13.41 -15.05 O 17.69 -12.47 O 17.41 -6.13 C:24 21.46 -7.97 C:23 20.06 -8.27 C:2 9.63 -11.46 C:22 19.11 -7.18 C:1 10.86 -10.72 C:11 13.41 -9.30 C:16 18.11 -10.01 C:7 14.65 -12.94 C:25 22.41 -9.05 C:12 14.65 -8.58 C:3 9.63 -12.94 C:6 13.41 -13.69 C:15 17.26 -11.14 C:4 10.86 -13.69 C:20 17.69 -7.50 C:17 17.26 -8.87 C:9 13.41 -10.72 C:13 15.93 -9.30 C:5 12.09 -12.94 C:10 12.09 -11.46 C:8 14.65 -11.46 C:14 15.93 -10.72 33 1 -2 34 2 -2 35 3 -1 36 4 -2 5 26 1 6 26 1 31 7 -1 31 8 -2 32 9 -2 37 10 -1 38 11 -1 39 12 -2 13 27 2 28 14 -1 29 15 -2 30 16 -2 32 17 -1 18 19 1 18 26 2 19 21 1 20 22 1 20 28 1 21 32 1 22 37 1 23 27 1 23 34 1 24 30 1 24 33 1 25 29 1 25 38 1 27 35 1 28 31 1 29 36 1 30 39 1 31 36 1 32 33 1 33 35 1 34 37 1 34 38 1 35 39 1 36 37 1 38 39 1', '39 42 H 16.93 -9.81 H 13.41 -11.76 H 15.93 -8.21 H 12.09 -14.03 C 21.97 -10.38 C 23.82 -8.74 C 10.07 -14.86 C 11.58 -14.91 C 16.37 -7.07 C 12.09 -10.01 C 14.65 -10.01 C 15.93 -12.20 O 14.65 -7.18 O 8.44 -13.69 O 13.41 -15.05 O 17.69 -12.47 O 17.41 -6.13 C 21.46 -7.97 C 20.06 -8.27 C 9.63 -11.46 C 19.11 -7.18 C 10.86 -10.72 C 13.41 -9.30 C 18.11 -10.01 C 14.65 -12.94 C 22.41 -9.05 C 14.65 -8.58 C 9.63 -12.94 C 13.41 -13.69 C 17.26 -11.14 C 10.86 -13.69 C 17.69 -7.50 C 17.26 -8.87 C 13.41 -10.72 C 15.93 -9.30 C 12.09 -12.94 C 12.09 -11.46 C 14.65 -11.46 C 15.93 -10.72 33 1 -2 34 2 -2 35 3 -1 36 4 -2 5 26 1 6 26 1 31 7 -1 31 8 -2 32 9 -2 37 10 -1 38 11 -1 39 12 -2 13 27 2 28 14 -1 29 15 -2 30 16 -2 32 17 -1 18 19 1 18 26 2 19 21 1 20 22 1 20 28 1 21 32 1 22 37 1 23 27 1 23 34 1 24 30 1 24 33 1 25 29 1 25 38 1 27 35 1 28 31 1 29 36 1 30 39 1 31 36 1 32 33 1 33 35 1 34 37 1 34 38 1 35 39 1 36 37 1 38 39 1', '39 42 H 16.93 -9.81 H 13.41 -11.76 H 15.93 -8.21 H 12.09 -14.03 C:18 21.97 -10.38 C:26 23.82 -8.74 C:16 10.07 -14.86 C:32 11.58 -14.91 C:26 16.37 -7.07 C:17 12.09 -10.01 C:18 14.65 -10.01 C:11 15.93 -12.20 O 14.65 -7.18 O 8.44 -13.69 O 13.41 -15.05 O 17.69 -12.47 O 17.41 -6.13 C:126 21.46 -7.97 C:24 20.06 -8.27 C:28 9.63 -11.46 C:42 19.11 -7.18 C:39 10.86 -10.72 C:40 13.41 -9.30 C:34 18.11 -10.01 C:47 14.65 -12.94 C:131 22.41 -9.05 C:211 14.65 -8.58 C:78 9.63 -12.94 C:68 13.41 -13.69 C:73 17.26 -11.14 C:40 10.86 -13.69 C:73 17.69 -7.50 C:41 17.26 -8.87 C:55 13.41 -10.72 C:54 15.93 -9.30 C:62 12.09 -12.94 C:39 12.09 -11.46 C:42 14.65 -11.46 C:57 15.93 -10.72 33 1 -2 34 2 -2 35 3 -1 36 4 -2 5 26 1 6 26 1 31 7 -1 31 8 -2 32 9 -2 37 10 -1 38 11 -1 39 12 -2 13 27 2 28 14 -1 29 15 -2 30 16 -2 32 17 -1 18 19 1 18 26 2 19 21 1 20 22 1 20 28 1 21 32 1 22 37 1 23 27 1 23 34 1 24 30 1 24 33 1 25 29 1 25 38 1 27 35 1 28 31 1 29 36 1 30 39 1 31 36 1 32 33 1 33 35 1 34 37 1 34 38 1 35 39 1 36 37 1 38 39 1', 'C30H50O5', 490.35, 'P', 'np05_678_2', 3171, '', '', '1', 1, NULL, NULL),
(12243, '27-Hydroxyl-20(S)-protopanaxatriol', '', 'Terpenoids', 'Triterpenoids', 'Dammaranes', '[H][C@:17]3([C@@:20]([CH3:21])(O)[CH2:22][CH2:23][CH:24]=[C:25]([CH3:27])[CH2:26]O)[CH2:16][CH2:15][C@@:14]4([CH3:18])[C@:8]2([CH3:30])[CH2:7][C@H:6](O)[C@@:5]1([H])[C@@:4]([CH3:28])([CH3:29])[C@@H:3](O)[CH2:2][CH2:1][C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][C@@H:12](O)[C@:13]34[H]', '[H][C@]3([C@@](C)(O)CCC=C(C)CO)CC[C@@]4(C)[C@]2(C)C[C@H](O)[C@@]1([H])[C@@](C)(C)[C@@H](O)CC[C@]1(C)[C@@]2([H])C[C@@H](O)[C@]34[H]', '[H][C@:55]3([C@@:73]([CH3:27])(O)[CH2:36][CH2:23][CH:128]=[C:136]([CH3:22])[CH2:61]O)[CH2:27][CH2:31][C@@:52]4([CH3:17])[C@:41]2([CH3:18])[CH2:48][C@H:68](O)[C@@:62]1([H])[C@@:40]([CH3:32])([CH3:17])[C@@H:78](O)[CH2:28][CH2:39][C@:39]1([CH3:18])[C@@:50]2([H])[CH2:32][C@@H:71](O)[C@:48]34[H]', '39 42 H 16.43 -9.82 H 12.92 -11.76 H 11.60 -14.04 H 15.43 -8.22 C:27 21.48 -10.39 C:28 11.09 -14.92 C:29 9.57 -14.87 C:21 15.87 -7.08 C:19 11.60 -10.02 C:18 15.43 -12.20 C:30 14.16 -10.02 O 24.28 -9.82 O 7.94 -13.70 O 12.92 -15.06 O 14.16 -7.19 O 16.91 -6.14 C:24 20.97 -7.98 C:26 23.33 -8.75 C:23 19.57 -8.28 C:2 9.13 -11.46 C:22 18.62 -7.19 C:1 10.37 -10.73 C:16 17.61 -10.02 C:15 16.76 -11.14 C:11 12.92 -9.31 C:7 14.16 -12.94 C:25 21.92 -9.06 C:3 9.13 -12.94 C:6 12.92 -13.70 C:12 14.16 -8.59 C:4 10.37 -13.70 C:20 17.19 -7.51 C:17 16.76 -8.88 C:9 12.92 -10.73 C:10 11.60 -11.46 C:14 15.43 -10.73 C:8 14.16 -11.46 C:5 11.60 -12.94 C:13 15.43 -9.31 33 1 -2 34 2 -2 38 3 -2 39 4 -1 5 27 1 31 6 -2 31 7 -1 32 8 -2 35 9 -1 36 10 -2 37 11 -1 12 18 1 28 13 -1 29 14 -2 30 15 -1 32 16 -1 17 19 1 17 27 2 18 27 1 19 21 1 20 22 1 20 28 1 21 32 1 22 35 1 23 24 1 23 33 1 24 36 1 25 30 1 25 34 1 26 29 1 26 37 1 28 31 1 29 38 1 30 39 1 31 38 1 32 33 1 33 39 1 34 35 1 34 37 1 35 38 1 36 37 1 36 39 1', '39 42 H 16.43 -9.82 H 12.92 -11.76 H 11.60 -14.04 H 15.43 -8.22 C 21.48 -10.39 C 11.09 -14.92 C 9.57 -14.87 C 15.87 -7.08 C 11.60 -10.02 C 15.43 -12.20 C 14.16 -10.02 O 24.28 -9.82 O 7.94 -13.70 O 12.92 -15.06 O 14.16 -7.19 O 16.91 -6.14 C 20.97 -7.98 C 23.33 -8.75 C 19.57 -8.28 C 9.13 -11.46 C 18.62 -7.19 C 10.37 -10.73 C 17.61 -10.02 C 16.76 -11.14 C 12.92 -9.31 C 14.16 -12.94 C 21.92 -9.06 C 9.13 -12.94 C 12.92 -13.70 C 14.16 -8.59 C 10.37 -13.70 C 17.19 -7.51 C 16.76 -8.88 C 12.92 -10.73 C 11.60 -11.46 C 15.43 -10.73 C 14.16 -11.46 C 11.60 -12.94 C 15.43 -9.31 33 1 -2 34 2 -2 38 3 -2 39 4 -1 5 27 1 31 6 -2 31 7 -1 32 8 -2 35 9 -1 36 10 -2 37 11 -1 12 18 1 28 13 -1 29 14 -2 30 15 -1 32 16 -1 17 19 1 17 27 2 18 27 1 19 21 1 20 22 1 20 28 1 21 32 1 22 35 1 23 24 1 23 33 1 24 36 1 25 30 1 25 34 1 26 29 1 26 37 1 28 31 1 29 38 1 30 39 1 31 38 1 32 33 1 33 39 1 34 35 1 34 37 1 35 38 1 36 37 1 36 39 1', '39 42 H 16.43 -9.82 H 12.92 -11.76 H 11.60 -14.04 H 15.43 -8.22 C:22 21.48 -10.39 C:32 11.09 -14.92 C:17 9.57 -14.87 C:27 15.87 -7.08 C:18 11.60 -10.02 C:17 15.43 -12.20 C:18 14.16 -10.02 O 24.28 -9.82 O 7.94 -13.70 O 12.92 -15.06 O 14.16 -7.19 O 16.91 -6.14 C:128 20.97 -7.98 C:61 23.33 -8.75 C:23 19.57 -8.28 C:28 9.13 -11.46 C:36 18.62 -7.19 C:39 10.37 -10.73 C:27 17.61 -10.02 C:31 16.76 -11.14 C:32 12.92 -9.31 C:48 14.16 -12.94 C:136 21.92 -9.06 C:78 9.13 -12.94 C:68 12.92 -13.70 C:71 14.16 -8.59 C:40 10.37 -13.70 C:73 17.19 -7.51 C:55 16.76 -8.88 C:50 12.92 -10.73 C:39 11.60 -11.46 C:52 15.43 -10.73 C:41 14.16 -11.46 C:62 11.60 -12.94 C:48 15.43 -9.31 33 1 -2 34 2 -2 38 3 -2 39 4 -1 5 27 1 31 6 -2 31 7 -1 32 8 -2 35 9 -1 36 10 -2 37 11 -1 12 18 1 28 13 -1 29 14 -2 30 15 -1 32 16 -1 17 19 1 17 27 2 18 27 1 19 21 1 20 22 1 20 28 1 21 32 1 22 35 1 23 24 1 23 33 1 24 36 1 25 30 1 25 34 1 26 29 1 26 37 1 28 31 1 29 38 1 30 39 1 31 38 1 32 33 1 33 39 1 34 35 1 34 37 1 35 38 1 36 37 1 36 39 1', 'C30H52O5', 492.35, 'P', 'np05_678_3', 3171, '', '', '1', 1, NULL, NULL),
(12244, '12-Oxo-26-hydroxyl-20(S)-protopanaxatriol', '', 'Terpenoids', 'Triterpenoids', 'Dammaranes', '[H][C@:17]1([C@@:20]([CH3:21])(O)[CH2:22][CH2:23][CH:24]=[C:25]([CH3:26])[CH2:27]O)[CH2:16][CH2:15][C@:14]4([CH3:18])[C@:13]1([H])[C:12](=O)[CH2:11][C@:9]3([H])[C@@:10]2([CH3:19])[CH2:1][CH2:2][C@H:3](O)[C@@:4]([CH3:29])([CH3:28])[C@:5]2([H])[C@@H:6](O)[CH2:7][C@:8]34[CH3:30]', '[H][C@]1([C@@](C)(O)CCC=C(C)CO)CC[C@]4(C)[C@]1([H])C(=O)C[C@]3([H])[C@@]2(C)CC[C@H](O)[C@@](C)(C)[C@]2([H])[C@@H](O)C[C@]34C', '[H][C@:44]1([C@@:73]([CH3:27])(O)[CH2:42][CH2:23][CH:125]=[C:136]([CH3:14])[CH2:68]O)[CH2:25][CH2:32][C@:56]4([CH3:17])[C@:56]1([H])[C:212](=O)[CH2:40][C@:54]3([H])[C@@:39]2([CH3:17])[CH2:39][CH2:28][C@H:78](O)[C@@:40]([CH3:16])([CH3:32])[C@:62]2([H])[C@@H:68](O)[CH2:47][C@:42]34[CH3:17]', '39 42 H 16.94 -9.82 H 13.43 -11.76 H 15.94 -8.22 H 12.11 -14.04 C:26 23.84 -8.75 C:29 10.08 -14.87 C:28 11.60 -14.92 C:21 16.38 -7.08 C:19 12.11 -10.02 C:18 15.94 -12.20 C:30 14.67 -10.02 O 14.67 -7.19 O 22.92 -11.46 O 8.45 -13.70 O 13.43 -15.06 O 17.42 -6.14 C:24 21.48 -7.98 C:27 21.99 -10.39 C:23 20.08 -8.28 C:2 9.64 -11.46 C:22 19.13 -7.19 C:1 10.88 -10.73 C:16 18.12 -10.02 C:15 17.27 -11.14 C:11 13.43 -9.31 C:7 14.67 -12.94 C:25 22.43 -9.06 C:12 14.67 -8.59 C:3 9.64 -12.94 C:6 13.43 -13.70 C:4 10.88 -13.70 C:20 17.70 -7.51 C:17 17.27 -8.88 C:9 13.43 -10.73 C:13 15.94 -9.31 C:5 12.11 -12.94 C:10 12.11 -11.46 C:14 15.94 -10.73 C:8 14.67 -11.46 33 1 -2 34 2 -2 35 3 -1 36 4 -2 5 27 1 31 6 -1 31 7 -2 32 8 -2 37 9 -1 38 10 -2 39 11 -1 12 28 2 13 18 1 29 14 -1 30 15 -2 32 16 -1 17 19 1 17 27 2 18 27 1 19 21 1 20 22 1 20 29 1 21 32 1 22 37 1 23 24 1 23 33 1 24 38 1 25 28 1 25 34 1 26 30 1 26 39 1 28 35 1 29 31 1 30 36 1 31 36 1 32 33 1 33 35 1 34 37 1 34 39 1 35 38 1 36 37 1 38 39 1', '39 42 H 16.94 -9.82 H 13.43 -11.76 H 15.94 -8.22 H 12.11 -14.04 C 23.84 -8.75 C 10.08 -14.87 C 11.60 -14.92 C 16.38 -7.08 C 12.11 -10.02 C 15.94 -12.20 C 14.67 -10.02 O 14.67 -7.19 O 22.92 -11.46 O 8.45 -13.70 O 13.43 -15.06 O 17.42 -6.14 C 21.48 -7.98 C 21.99 -10.39 C 20.08 -8.28 C 9.64 -11.46 C 19.13 -7.19 C 10.88 -10.73 C 18.12 -10.02 C 17.27 -11.14 C 13.43 -9.31 C 14.67 -12.94 C 22.43 -9.06 C 14.67 -8.59 C 9.64 -12.94 C 13.43 -13.70 C 10.88 -13.70 C 17.70 -7.51 C 17.27 -8.88 C 13.43 -10.73 C 15.94 -9.31 C 12.11 -12.94 C 12.11 -11.46 C 15.94 -10.73 C 14.67 -11.46 33 1 -2 34 2 -2 35 3 -1 36 4 -2 5 27 1 31 6 -1 31 7 -2 32 8 -2 37 9 -1 38 10 -2 39 11 -1 12 28 2 13 18 1 29 14 -1 30 15 -2 32 16 -1 17 19 1 17 27 2 18 27 1 19 21 1 20 22 1 20 29 1 21 32 1 22 37 1 23 24 1 23 33 1 24 38 1 25 28 1 25 34 1 26 30 1 26 39 1 28 35 1 29 31 1 30 36 1 31 36 1 32 33 1 33 35 1 34 37 1 34 39 1 35 38 1 36 37 1 38 39 1', '39 42 H 16.94 -9.82 H 13.43 -11.76 H 15.94 -8.22 H 12.11 -14.04 C:14 23.84 -8.75 C:16 10.08 -14.87 C:32 11.60 -14.92 C:27 16.38 -7.08 C:17 12.11 -10.02 C:17 15.94 -12.20 C:17 14.67 -10.02 O 14.67 -7.19 O 22.92 -11.46 O 8.45 -13.70 O 13.43 -15.06 O 17.42 -6.14 C:125 21.48 -7.98 C:68 21.99 -10.39 C:23 20.08 -8.28 C:28 9.64 -11.46 C:42 19.13 -7.19 C:39 10.88 -10.73 C:25 18.12 -10.02 C:32 17.27 -11.14 C:40 13.43 -9.31 C:47 14.67 -12.94 C:136 22.43 -9.06 C:212 14.67 -8.59 C:78 9.64 -12.94 C:68 13.43 -13.70 C:40 10.88 -13.70 C:73 17.70 -7.51 C:44 17.27 -8.88 C:54 13.43 -10.73 C:56 15.94 -9.31 C:62 12.11 -12.94 C:39 12.11 -11.46 C:56 15.94 -10.73 C:42 14.67 -11.46 33 1 -2 34 2 -2 35 3 -1 36 4 -2 5 27 1 31 6 -1 31 7 -2 32 8 -2 37 9 -1 38 10 -2 39 11 -1 12 28 2 13 18 1 29 14 -1 30 15 -2 32 16 -1 17 19 1 17 27 2 18 27 1 19 21 1 20 22 1 20 29 1 21 32 1 22 37 1 23 24 1 23 33 1 24 38 1 25 28 1 25 34 1 26 30 1 26 39 1 28 35 1 29 31 1 30 36 1 31 36 1 32 33 1 33 35 1 34 37 1 34 39 1 35 38 1 36 37 1 38 39 1', 'C30H50O5', 490.35, 'P', 'np05_678_4', 3171, '', '', '1', 1, NULL, NULL),
(12245, '12-Oxo-27-hydroxyl-20(S)-protopanaxatriol', '', 'Terpenoids', 'Triterpenoids', 'Dammaranes', '[H][C@:17]1([C@@:20]([CH3:21])(O)[CH2:22][CH2:23][CH:24]=[C:25]([CH3:27])[CH2:26]O)[CH2:16][CH2:15][C@:14]4([CH3:18])[C@:13]1([H])[C:12](=O)[CH2:11][C@:9]3([H])[C@@:10]2([CH3:19])[CH2:1][CH2:2][C@H:3](O)[C@:4]([CH3:28])([CH3:29])[C@:5]2([H])[C@@H:6](O)[CH2:7][C@:8]34[CH3:30]', '[H][C@]1([C@@](C)(O)CCC=C(C)CO)CC[C@]4(C)[C@]1([H])C(=O)C[C@]3([H])[C@@]2(C)CC[C@H](O)[C@](C)(C)[C@]2([H])[C@@H](O)C[C@]34C', '[H][C@:44]1([C@@:73]([CH3:27])(O)[CH2:42][CH2:23][CH:128]=[C:136]([CH3:22])[CH2:61]O)[CH2:25][CH2:32][C@:56]4([CH3:17])[C@:56]1([H])[C:212](=O)[CH2:40][C@:54]3([H])[C@@:39]2([CH3:17])[CH2:39][CH2:28][C@H:78](O)[C@:40]([CH3:32])([CH3:16])[C@:62]2([H])[C@@H:68](O)[CH2:47][C@:42]34[CH3:17]', '39 42 H 16.44 -9.82 H 12.93 -11.76 H 15.44 -8.22 H 11.61 -14.04 C:27 21.49 -10.39 C:28 11.10 -14.92 C:29 9.58 -14.87 C:21 15.88 -7.08 C:19 11.61 -10.02 C:18 15.44 -12.20 C:30 14.17 -10.02 O 14.17 -7.19 O 24.29 -9.82 O 7.95 -13.70 O 12.93 -15.06 O 16.92 -6.14 C:24 20.98 -7.98 C:26 23.34 -8.75 C:23 19.58 -8.28 C:2 9.14 -11.46 C:22 18.63 -7.19 C:1 10.38 -10.73 C:16 17.62 -10.02 C:15 16.77 -11.14 C:11 12.93 -9.31 C:7 14.17 -12.94 C:25 21.93 -9.06 C:12 14.17 -8.59 C:3 9.14 -12.94 C:6 12.93 -13.70 C:4 10.38 -13.70 C:20 17.20 -7.51 C:17 16.77 -8.88 C:9 12.93 -10.73 C:13 15.44 -9.31 C:5 11.61 -12.94 C:10 11.61 -11.46 C:14 15.44 -10.73 C:8 14.17 -11.46 33 1 -2 34 2 -2 35 3 -1 36 4 -2 5 27 1 31 6 -2 31 7 -1 32 8 -2 37 9 -1 38 10 -2 39 11 -1 12 28 2 13 18 1 29 14 -1 30 15 -2 32 16 -1 17 19 1 17 27 2 18 27 1 19 21 1 20 22 1 20 29 1 21 32 1 22 37 1 23 24 1 23 33 1 24 38 1 25 28 1 25 34 1 26 30 1 26 39 1 28 35 1 29 31 1 30 36 1 31 36 1 32 33 1 33 35 1 34 37 1 34 39 1 35 38 1 36 37 1 38 39 1', '39 42 H 16.44 -9.82 H 12.93 -11.76 H 15.44 -8.22 H 11.61 -14.04 C 21.49 -10.39 C 11.10 -14.92 C 9.58 -14.87 C 15.88 -7.08 C 11.61 -10.02 C 15.44 -12.20 C 14.17 -10.02 O 14.17 -7.19 O 24.29 -9.82 O 7.95 -13.70 O 12.93 -15.06 O 16.92 -6.14 C 20.98 -7.98 C 23.34 -8.75 C 19.58 -8.28 C 9.14 -11.46 C 18.63 -7.19 C 10.38 -10.73 C 17.62 -10.02 C 16.77 -11.14 C 12.93 -9.31 C 14.17 -12.94 C 21.93 -9.06 C 14.17 -8.59 C 9.14 -12.94 C 12.93 -13.70 C 10.38 -13.70 C 17.20 -7.51 C 16.77 -8.88 C 12.93 -10.73 C 15.44 -9.31 C 11.61 -12.94 C 11.61 -11.46 C 15.44 -10.73 C 14.17 -11.46 33 1 -2 34 2 -2 35 3 -1 36 4 -2 5 27 1 31 6 -2 31 7 -1 32 8 -2 37 9 -1 38 10 -2 39 11 -1 12 28 2 13 18 1 29 14 -1 30 15 -2 32 16 -1 17 19 1 17 27 2 18 27 1 19 21 1 20 22 1 20 29 1 21 32 1 22 37 1 23 24 1 23 33 1 24 38 1 25 28 1 25 34 1 26 30 1 26 39 1 28 35 1 29 31 1 30 36 1 31 36 1 32 33 1 33 35 1 34 37 1 34 39 1 35 38 1 36 37 1 38 39 1', '39 42 H 16.44 -9.82 H 12.93 -11.76 H 15.44 -8.22 H 11.61 -14.04 C:22 21.49 -10.39 C:32 11.10 -14.92 C:16 9.58 -14.87 C:27 15.88 -7.08 C:17 11.61 -10.02 C:17 15.44 -12.20 C:17 14.17 -10.02 O 14.17 -7.19 O 24.29 -9.82 O 7.95 -13.70 O 12.93 -15.06 O 16.92 -6.14 C:128 20.98 -7.98 C:61 23.34 -8.75 C:23 19.58 -8.28 C:28 9.14 -11.46 C:42 18.63 -7.19 C:39 10.38 -10.73 C:25 17.62 -10.02 C:32 16.77 -11.14 C:40 12.93 -9.31 C:47 14.17 -12.94 C:136 21.93 -9.06 C:212 14.17 -8.59 C:78 9.14 -12.94 C:68 12.93 -13.70 C:40 10.38 -13.70 C:73 17.20 -7.51 C:44 16.77 -8.88 C:54 12.93 -10.73 C:56 15.44 -9.31 C:62 11.61 -12.94 C:39 11.61 -11.46 C:56 15.44 -10.73 C:42 14.17 -11.46 33 1 -2 34 2 -2 35 3 -1 36 4 -2 5 27 1 31 6 -2 31 7 -1 32 8 -2 37 9 -1 38 10 -2 39 11 -1 12 28 2 13 18 1 29 14 -1 30 15 -2 32 16 -1 17 19 1 17 27 2 18 27 1 19 21 1 20 22 1 20 29 1 21 32 1 22 37 1 23 24 1 23 33 1 24 38 1 25 28 1 25 34 1 26 30 1 26 39 1 28 35 1 29 31 1 30 36 1 31 36 1 32 33 1 33 35 1 34 37 1 34 39 1 35 38 1 36 37 1 38 39 1', 'C30H50O5', 490.35, 'P+P', 'np05_678_5', 3171, '', '', '1', 1, NULL, NULL),
(12246, 'Cereotagaloperoxide', '', 'Terpenoids', 'Triterpenoids', 'Dammaranes', '[H][C@:17]1([C@@:20]([CH3:21])(O)[CH2:22][CH2:23][CH:24](OO)[C:25](=[CH2:26])[CH3:27])[CH2:16][CH2:15][C@:14]4([CH3:18])[C@:13]1([H])[CH2:12][CH2:11][C@:9]3([H])[C@@:10]2([CH3:19])[CH2:1][CH2:2][C@H:3](O)[C@:4]([CH3:28])([CH3:29])[C@:5]2([H])[CH2:6][CH2:7][C@:8]34[CH3:30]', '[H][C@]1([C@@](C)(O)CCC(OO)C(=C)C)CC[C@]4(C)[C@]1([H])CC[C@]3([H])[C@@]2(C)CC[C@H](O)[C@](C)(C)[C@]2([H])CC[C@]34C', '[H][C@:50]1([C@@:75]([CH3:25])(O)[CH2:37][CH2:25][CH:90](OO)[C:144](=[CH2:114])[CH3:17])[CH2:27][CH2:31][C@:50]4([CH3:16])[C@:42]1([H])[CH2:25][CH2:22][C@:51]3([H])[C@@:37]2([CH3:16])[CH2:39][CH2:27][C@H:79](O)[C@:39]([CH3:28])([CH3:15])[C@:56]2([H])[CH2:18][CH2:35][C@:40]34[CH3:15]', '38 41 H 16.92 -9.86 H 12.08 -14.06 H 15.90 -8.26 H 13.38 -11.81 C:26 23.80 -8.79 C:27 21.96 -10.43 C:21 16.36 -7.11 C:28 11.57 -14.94 C:29 10.05 -14.89 C:19 12.08 -10.06 C:18 15.92 -12.25 C:30 14.64 -10.06 O 23.25 -6.39 O 8.42 -13.73 O 17.40 -6.17 C:2 9.61 -11.51 C:23 20.04 -8.32 C:22 19.10 -7.25 C:1 10.84 -10.77 C:16 18.10 -10.06 C:12 14.64 -8.63 C:6 13.38 -13.68 C:11 13.38 -9.35 C:15 17.25 -11.19 C:7 14.64 -12.99 O 21.88 -6.68 C:25 22.40 -9.10 C:3 9.61 -12.99 C:24 21.45 -8.02 C:20 17.69 -7.54 C:4 10.84 -13.68 C:17 17.25 -8.92 C:5 12.08 -12.99 C:13 15.90 -9.35 C:9 13.38 -10.77 C:10 12.08 -11.51 C:14 15.90 -10.77 C:8 14.64 -11.51 32 1 -2 33 2 -2 34 3 -1 35 4 -2 5 27 2 6 27 1 30 7 -2 31 8 -2 31 9 -1 36 10 -1 37 11 -2 38 12 -1 13 26 1 28 14 -1 30 15 -1 16 19 1 16 28 1 17 18 1 17 29 1 18 30 1 19 36 1 20 24 1 20 32 1 21 23 1 21 34 1 22 25 1 22 33 1 23 35 1 24 37 1 25 38 1 26 29 1 27 29 1 28 31 1 30 32 1 31 33 1 32 34 1 33 36 1 34 37 1 35 36 1 35 38 1 37 38 1', '38 41 H 16.92 -9.86 H 12.08 -14.06 H 15.90 -8.26 H 13.38 -11.81 C 23.80 -8.79 C 21.96 -10.43 C 16.36 -7.11 C 11.57 -14.94 C 10.05 -14.89 C 12.08 -10.06 C 15.92 -12.25 C 14.64 -10.06 O 23.25 -6.39 O 8.42 -13.73 O 17.40 -6.17 C 9.61 -11.51 C 20.04 -8.32 C 19.10 -7.25 C 10.84 -10.77 C 18.10 -10.06 C 14.64 -8.63 C 13.38 -13.68 C 13.38 -9.35 C 17.25 -11.19 C 14.64 -12.99 O 21.88 -6.68 C 22.40 -9.10 C 9.61 -12.99 C 21.45 -8.02 C 17.69 -7.54 C 10.84 -13.68 C 17.25 -8.92 C 12.08 -12.99 C 15.90 -9.35 C 13.38 -10.77 C 12.08 -11.51 C 15.90 -10.77 C 14.64 -11.51 32 1 -2 33 2 -2 34 3 -1 35 4 -2 5 27 2 6 27 1 30 7 -2 31 8 -2 31 9 -1 36 10 -1 37 11 -2 38 12 -1 13 26 1 28 14 -1 30 15 -1 16 19 1 16 28 1 17 18 1 17 29 1 18 30 1 19 36 1 20 24 1 20 32 1 21 23 1 21 34 1 22 25 1 22 33 1 23 35 1 24 37 1 25 38 1 26 29 1 27 29 1 28 31 1 30 32 1 31 33 1 32 34 1 33 36 1 34 37 1 35 36 1 35 38 1 37 38 1', '38 41 H 16.92 -9.86 H 12.08 -14.06 H 15.90 -8.26 H 13.38 -11.81 C:114 23.80 -8.79 C:17 21.96 -10.43 C:25 16.36 -7.11 C:28 11.57 -14.94 C:15 10.05 -14.89 C:16 12.08 -10.06 C:16 15.92 -12.25 C:15 14.64 -10.06 O 23.25 -6.39 O 8.42 -13.73 O 17.40 -6.17 C:27 9.61 -11.51 C:25 20.04 -8.32 C:37 19.10 -7.25 C:39 10.84 -10.77 C:27 18.10 -10.06 C:25 14.64 -8.63 C:18 13.38 -13.68 C:22 13.38 -9.35 C:31 17.25 -11.19 C:35 14.64 -12.99 O 21.88 -6.68 C:144 22.40 -9.10 C:79 9.61 -12.99 C:90 21.45 -8.02 C:75 17.69 -7.54 C:39 10.84 -13.68 C:50 17.25 -8.92 C:56 12.08 -12.99 C:42 15.90 -9.35 C:51 13.38 -10.77 C:37 12.08 -11.51 C:50 15.90 -10.77 C:40 14.64 -11.51 32 1 -2 33 2 -2 34 3 -1 35 4 -2 5 27 2 6 27 1 30 7 -2 31 8 -2 31 9 -1 36 10 -1 37 11 -2 38 12 -1 13 26 1 28 14 -1 30 15 -1 16 19 1 16 28 1 17 18 1 17 29 1 18 30 1 19 36 1 20 24 1 20 32 1 21 23 1 21 34 1 22 25 1 22 33 1 23 35 1 24 37 1 25 38 1 26 29 1 27 29 1 28 31 1 30 32 1 31 33 1 32 34 1 33 36 1 34 37 1 35 36 1 35 38 1 37 38 1', 'C30H52O4', 476.35, 'C', 'np05_1787_1', 3172, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(12247, 'Cereotagalol A', '', 'Terpenoids', 'Triterpenoids', 'Dammaranes', '[H][C@:17]1([C@@:20]([CH3:21])(O)[CH2:22][CH2:23][CH:24](O)[C:25](=[CH2:26])[CH3:27])[CH2:16][CH2:15][C@:14]4([CH3:18])[C@:13]1([H])[CH2:12][CH2:11][C@:9]3([H])[C@@:10]2([CH3:19])[CH2:1][CH2:2][C@H:3](O)[C@@:4]([CH3:29])([CH2:28]O)[C@:5]2([H])[CH2:6][CH2:7][C@:8]34[CH3:30]', '[H][C@]1([C@@](C)(O)CCC(O)C(=C)C)CC[C@]4(C)[C@]1([H])CC[C@]3([H])[C@@]2(C)CC[C@H](O)[C@@](C)(CO)[C@]2([H])CC[C@]34C', '[H][C@:50]1([C@@:75]([CH3:25])(O)[CH2:37][CH2:29][CH:77](O)[C:148](=[CH2:111])[CH3:18])[CH2:28][CH2:31][C@:50]4([CH3:17])[C@:42]1([H])[CH2:25][CH2:22][C@:50]3([H])[C@@:37]2([CH3:17])[CH2:39][CH2:27][C@H:77](O)[C@@:42]([CH3:11])([CH2:72]O)[C@:51]2([H])[CH2:18][CH2:35][C@:40]34[CH3:16]', '38 41 H 16.97 -9.30 H 15.95 -7.69 H 12.14 -13.50 H 13.44 -11.25 C:26 23.85 -8.22 C:27 22.01 -9.87 C:21 16.41 -6.55 C:29 10.11 -14.33 C:19 12.14 -9.50 C:18 15.97 -11.69 C:30 14.70 -9.50 O 10.93 -15.59 O 21.93 -6.12 O 8.47 -13.17 O 17.45 -5.61 C:28 11.63 -14.38 C:23 20.09 -7.75 C:2 9.67 -10.95 C:22 19.15 -6.69 C:1 10.93 -10.21 C:12 14.70 -8.06 C:16 18.15 -9.50 C:11 13.44 -8.78 C:6 13.44 -13.12 C:15 17.30 -10.63 C:7 14.70 -12.43 C:25 22.45 -8.53 C:24 21.50 -7.45 C:3 9.67 -12.43 C:20 17.74 -6.97 C:17 17.30 -8.35 C:13 15.95 -8.78 C:5 12.14 -12.43 C:9 13.44 -10.21 C:4 10.93 -13.12 C:10 12.14 -10.95 C:14 15.95 -10.21 C:8 14.70 -10.95 31 1 -2 32 2 -1 33 3 -2 34 4 -2 5 27 2 6 27 1 30 7 -2 35 8 -1 36 9 -1 37 10 -2 38 11 -1 12 16 1 13 28 1 29 14 -1 30 15 -1 35 16 -2 17 19 1 17 28 1 18 20 1 18 29 1 19 30 1 20 36 1 21 23 1 21 32 1 22 25 1 22 31 1 23 34 1 24 26 1 24 33 1 25 37 1 26 38 1 27 28 1 29 35 1 30 31 1 31 32 1 32 37 1 33 35 1 33 36 1 34 36 1 34 38 1 37 38 1', '38 41 H 16.97 -9.30 H 15.95 -7.69 H 12.14 -13.50 H 13.44 -11.25 C 23.85 -8.22 C 22.01 -9.87 C 16.41 -6.55 C 10.11 -14.33 C 12.14 -9.50 C 15.97 -11.69 C 14.70 -9.50 O 10.93 -15.59 O 21.93 -6.12 O 8.47 -13.17 O 17.45 -5.61 C 11.63 -14.38 C 20.09 -7.75 C 9.67 -10.95 C 19.15 -6.69 C 10.93 -10.21 C 14.70 -8.06 C 18.15 -9.50 C 13.44 -8.78 C 13.44 -13.12 C 17.30 -10.63 C 14.70 -12.43 C 22.45 -8.53 C 21.50 -7.45 C 9.67 -12.43 C 17.74 -6.97 C 17.30 -8.35 C 15.95 -8.78 C 12.14 -12.43 C 13.44 -10.21 C 10.93 -13.12 C 12.14 -10.95 C 15.95 -10.21 C 14.70 -10.95 31 1 -2 32 2 -1 33 3 -2 34 4 -2 5 27 2 6 27 1 30 7 -2 35 8 -1 36 9 -1 37 10 -2 38 11 -1 12 16 1 13 28 1 29 14 -1 30 15 -1 35 16 -2 17 19 1 17 28 1 18 20 1 18 29 1 19 30 1 20 36 1 21 23 1 21 32 1 22 25 1 22 31 1 23 34 1 24 26 1 24 33 1 25 37 1 26 38 1 27 28 1 29 35 1 30 31 1 31 32 1 32 37 1 33 35 1 33 36 1 34 36 1 34 38 1 37 38 1', '38 41 H 16.97 -9.30 H 15.95 -7.69 H 12.14 -13.50 H 13.44 -11.25 C:111 23.85 -8.22 C:18 22.01 -9.87 C:25 16.41 -6.55 C:11 10.11 -14.33 C:17 12.14 -9.50 C:17 15.97 -11.69 C:16 14.70 -9.50 O 10.93 -15.59 O 21.93 -6.12 O 8.47 -13.17 O 17.45 -5.61 C:72 11.63 -14.38 C:29 20.09 -7.75 C:27 9.67 -10.95 C:37 19.15 -6.69 C:39 10.93 -10.21 C:25 14.70 -8.06 C:28 18.15 -9.50 C:22 13.44 -8.78 C:18 13.44 -13.12 C:31 17.30 -10.63 C:35 14.70 -12.43 C:148 22.45 -8.53 C:77 21.50 -7.45 C:77 9.67 -12.43 C:75 17.74 -6.97 C:50 17.30 -8.35 C:42 15.95 -8.78 C:51 12.14 -12.43 C:50 13.44 -10.21 C:42 10.93 -13.12 C:37 12.14 -10.95 C:50 15.95 -10.21 C:40 14.70 -10.95 31 1 -2 32 2 -1 33 3 -2 34 4 -2 5 27 2 6 27 1 30 7 -2 35 8 -1 36 9 -1 37 10 -2 38 11 -1 12 16 1 13 28 1 29 14 -1 30 15 -1 35 16 -2 17 19 1 17 28 1 18 20 1 18 29 1 19 30 1 20 36 1 21 23 1 21 32 1 22 25 1 22 31 1 23 34 1 24 26 1 24 33 1 25 37 1 26 38 1 27 28 1 29 35 1 30 31 1 31 32 1 32 37 1 33 35 1 33 36 1 34 36 1 34 38 1 37 38 1', 'C30H52O4', 476.35, 'C', 'np05_1787_2', 3172, '', '', '1', 1, NULL, NULL),
(12248, 'Cereotagalol B', '', 'Terpenoids', 'Triterpenoids', 'Dammaranes', '[H][C@:17]1([C@@:20]([CH3:21])(O)[CH2:22][CH:23]=[CH:24][C:25]([CH3:27])([CH3:26])O)[CH2:16][CH2:15][C@:14]4([CH3:18])[C@:13]1([H])[CH2:12][CH2:11][C@:9]3([H])[C@@:10]2([CH3:19])[CH2:1][CH2:2][C@H:3](O)[C@@:4]([CH3:29])([CH2:28]O)[C@:5]2([H])[CH2:6][CH2:7][C@:8]34[CH3:30]', '[H][C@]1([C@@](C)(O)CC=CC(C)(C)O)CC[C@]4(C)[C@]1([H])CC[C@]3([H])[C@@]2(C)CC[C@H](O)[C@@](C)(CO)[C@]2([H])CC[C@]34C', '[H][C@:50]1([C@@:75]([CH3:26])(O)[CH2:43][CH:122]=[CH:142][C:71]([CH3:30])([CH3:30])O)[CH2:28][CH2:31][C@:50]4([CH3:17])[C@:42]1([H])[CH2:25][CH2:22][C@:50]3([H])[C@@:37]2([CH3:17])[CH2:39][CH2:27][C@H:77](O)[C@@:42]([CH3:11])([CH2:72]O)[C@:51]2([H])[CH2:18][CH2:35][C@:40]34[CH3:16]', '38 41 H 16.96 -9.30 H 15.94 -7.69 H 12.13 -13.50 H 13.43 -11.25 C:27 22.00 -9.87 C:26 23.84 -8.22 C:21 16.40 -6.55 C:29 10.10 -14.33 C:19 12.13 -9.50 C:18 15.96 -11.69 C:30 14.69 -9.50 O 10.92 -15.59 O 8.46 -13.17 O 23.37 -9.58 O 17.44 -5.61 C:23 20.08 -7.75 C:24 21.49 -7.45 C:28 11.62 -14.38 C:22 19.14 -6.69 C:2 9.66 -10.95 C:12 14.69 -8.06 C:11 13.43 -8.78 C:16 18.14 -9.50 C:6 13.43 -13.12 C:1 10.92 -10.21 C:15 17.29 -10.63 C:7 14.69 -12.43 C:3 9.66 -12.43 C:25 22.44 -8.53 C:20 17.73 -6.97 C:17 17.29 -8.35 C:13 15.94 -8.78 C:5 12.13 -12.43 C:9 13.43 -10.21 C:4 10.92 -13.12 C:10 12.13 -10.95 C:14 15.94 -10.21 C:8 14.69 -10.95 31 1 -2 32 2 -1 33 3 -2 34 4 -2 5 29 1 6 29 1 30 7 -2 35 8 -1 36 9 -1 37 10 -2 38 11 -1 12 18 1 28 13 -1 14 29 1 30 15 -1 16 17 2 16 19 1 17 29 1 35 18 -2 19 30 1 20 25 1 20 28 1 21 22 1 21 32 1 22 34 1 23 26 1 23 31 1 24 27 1 24 33 1 25 36 1 26 37 1 27 38 1 28 35 1 30 31 1 31 32 1 32 37 1 33 35 1 33 36 1 34 36 1 34 38 1 37 38 1', '38 41 H 16.96 -9.30 H 15.94 -7.69 H 12.13 -13.50 H 13.43 -11.25 C 22.00 -9.87 C 23.84 -8.22 C 16.40 -6.55 C 10.10 -14.33 C 12.13 -9.50 C 15.96 -11.69 C 14.69 -9.50 O 10.92 -15.59 O 8.46 -13.17 O 23.37 -9.58 O 17.44 -5.61 C 20.08 -7.75 C 21.49 -7.45 C 11.62 -14.38 C 19.14 -6.69 C 9.66 -10.95 C 14.69 -8.06 C 13.43 -8.78 C 18.14 -9.50 C 13.43 -13.12 C 10.92 -10.21 C 17.29 -10.63 C 14.69 -12.43 C 9.66 -12.43 C 22.44 -8.53 C 17.73 -6.97 C 17.29 -8.35 C 15.94 -8.78 C 12.13 -12.43 C 13.43 -10.21 C 10.92 -13.12 C 12.13 -10.95 C 15.94 -10.21 C 14.69 -10.95 31 1 -2 32 2 -1 33 3 -2 34 4 -2 5 29 1 6 29 1 30 7 -2 35 8 -1 36 9 -1 37 10 -2 38 11 -1 12 18 1 28 13 -1 14 29 1 30 15 -1 16 17 2 16 19 1 17 29 1 35 18 -2 19 30 1 20 25 1 20 28 1 21 22 1 21 32 1 22 34 1 23 26 1 23 31 1 24 27 1 24 33 1 25 36 1 26 37 1 27 38 1 28 35 1 30 31 1 31 32 1 32 37 1 33 35 1 33 36 1 34 36 1 34 38 1 37 38 1', '38 41 H 16.96 -9.30 H 15.94 -7.69 H 12.13 -13.50 H 13.43 -11.25 C:30 22.00 -9.87 C:30 23.84 -8.22 C:26 16.40 -6.55 C:11 10.10 -14.33 C:17 12.13 -9.50 C:17 15.96 -11.69 C:16 14.69 -9.50 O 10.92 -15.59 O 8.46 -13.17 O 23.37 -9.58 O 17.44 -5.61 C:122 20.08 -7.75 C:142 21.49 -7.45 C:72 11.62 -14.38 C:43 19.14 -6.69 C:27 9.66 -10.95 C:25 14.69 -8.06 C:22 13.43 -8.78 C:28 18.14 -9.50 C:18 13.43 -13.12 C:39 10.92 -10.21 C:31 17.29 -10.63 C:35 14.69 -12.43 C:77 9.66 -12.43 C:71 22.44 -8.53 C:75 17.73 -6.97 C:50 17.29 -8.35 C:42 15.94 -8.78 C:51 12.13 -12.43 C:50 13.43 -10.21 C:42 10.92 -13.12 C:37 12.13 -10.95 C:50 15.94 -10.21 C:40 14.69 -10.95 31 1 -2 32 2 -1 33 3 -2 34 4 -2 5 29 1 6 29 1 30 7 -2 35 8 -1 36 9 -1 37 10 -2 38 11 -1 12 18 1 28 13 -1 14 29 1 30 15 -1 16 17 2 16 19 1 17 29 1 35 18 -2 19 30 1 20 25 1 20 28 1 21 22 1 21 32 1 22 34 1 23 26 1 23 31 1 24 27 1 24 33 1 25 36 1 26 37 1 27 38 1 28 35 1 30 31 1 31 32 1 32 37 1 33 35 1 33 36 1 34 36 1 34 38 1 37 38 1', 'C30H52O4', 476.35, 'C', 'np05_1787_3', 3172, '', '', '1', 1, NULL, NULL),
(12249, 'Isofouquierol', '', 'Terpenoids', 'Triterpenoids', 'Dammaranes', '[H][C@@:5]34[CH2:6][CH2:7][C@:8]2([CH3:30])[C@:9]([H])([CH2:11][CH2:12][C@:13]1([H])[C@@:17]([H])([C@@:20]([CH3:21])(O)[CH2:22][CH:23]=[CH:24][C:25]([CH3:27])([CH3:26])O)[CH2:16][CH2:15][C@:14]12[CH3:18])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@H:3](O)[C@:4]4([CH3:28])[CH3:29]', '[H][C@@]34CC[C@]2(C)[C@]([H])(CC[C@]1([H])[C@@]([H])([C@@](C)(O)CC=CC(C)(C)O)CC[C@]12C)[C@@]3(C)CC[C@H](O)[C@]4(C)C', '[H][C@@:56]34[CH2:18][CH2:35][C@:40]2([CH3:16])[C@:51]([H])([CH2:22][CH2:25][C@:42]1([H])[C@@:50]([H])([C@@:75]([CH3:26])(O)[CH2:43][CH:122]=[CH:142][C:71]([CH3:30])([CH3:30])O)[CH2:27][CH2:31][C@:50]12[CH3:16])[C@@:37]3([CH3:16])[CH2:39][CH2:28][C@H:79](O)[C@:39]4([CH3:28])[CH3:15]', '37 40 H 12.13 -14.11 H 16.96 -9.91 H 15.94 -8.30 H 13.43 -11.86 C:27 22.00 -10.48 C:26 23.84 -8.83 C:28 11.62 -14.99 C:29 10.10 -14.94 C:21 16.40 -7.16 C:19 12.13 -10.11 C:18 15.96 -12.30 C:30 14.69 -10.11 O 8.46 -13.78 O 23.37 -10.19 O 17.44 -6.23 C:23 20.08 -8.36 C:24 21.49 -8.06 C:22 19.14 -7.30 C:2 9.66 -11.56 C:1 10.92 -10.82 C:6 13.43 -13.73 C:12 14.69 -8.67 C:16 18.14 -10.11 C:11 13.43 -9.39 C:7 14.69 -13.04 C:15 17.29 -11.24 C:3 9.66 -13.04 C:25 22.44 -9.14 C:4 10.92 -13.73 C:20 17.73 -7.58 C:5 12.13 -13.04 C:17 17.29 -8.96 C:13 15.94 -9.39 C:9 13.43 -10.82 C:10 12.13 -11.56 C:14 15.94 -10.82 C:8 14.69 -11.56 31 1 -2 32 2 -2 33 3 -1 34 4 -2 5 28 1 6 28 1 29 7 -2 29 8 -1 30 9 -2 35 10 -1 36 11 -2 37 12 -1 27 13 -1 14 28 1 30 15 -1 16 17 2 16 18 1 17 28 1 18 30 1 19 20 1 19 27 1 20 35 1 21 25 1 21 31 1 22 24 1 22 33 1 23 26 1 23 32 1 24 34 1 25 37 1 26 36 1 27 29 1 29 31 1 30 32 1 31 35 1 32 33 1 33 36 1 34 35 1 34 37 1 36 37 1', '37 40 H 12.13 -14.11 H 16.96 -9.91 H 15.94 -8.30 H 13.43 -11.86 C 22.00 -10.48 C 23.84 -8.83 C 11.62 -14.99 C 10.10 -14.94 C 16.40 -7.16 C 12.13 -10.11 C 15.96 -12.30 C 14.69 -10.11 O 8.46 -13.78 O 23.37 -10.19 O 17.44 -6.23 C 20.08 -8.36 C 21.49 -8.06 C 19.14 -7.30 C 9.66 -11.56 C 10.92 -10.82 C 13.43 -13.73 C 14.69 -8.67 C 18.14 -10.11 C 13.43 -9.39 C 14.69 -13.04 C 17.29 -11.24 C 9.66 -13.04 C 22.44 -9.14 C 10.92 -13.73 C 17.73 -7.58 C 12.13 -13.04 C 17.29 -8.96 C 15.94 -9.39 C 13.43 -10.82 C 12.13 -11.56 C 15.94 -10.82 C 14.69 -11.56 31 1 -2 32 2 -2 33 3 -1 34 4 -2 5 28 1 6 28 1 29 7 -2 29 8 -1 30 9 -2 35 10 -1 36 11 -2 37 12 -1 27 13 -1 14 28 1 30 15 -1 16 17 2 16 18 1 17 28 1 18 30 1 19 20 1 19 27 1 20 35 1 21 25 1 21 31 1 22 24 1 22 33 1 23 26 1 23 32 1 24 34 1 25 37 1 26 36 1 27 29 1 29 31 1 30 32 1 31 35 1 32 33 1 33 36 1 34 35 1 34 37 1 36 37 1', '37 40 H 12.13 -14.11 H 16.96 -9.91 H 15.94 -8.30 H 13.43 -11.86 C:30 22.00 -10.48 C:30 23.84 -8.83 C:28 11.62 -14.99 C:15 10.10 -14.94 C:26 16.40 -7.16 C:16 12.13 -10.11 C:16 15.96 -12.30 C:16 14.69 -10.11 O 8.46 -13.78 O 23.37 -10.19 O 17.44 -6.23 C:122 20.08 -8.36 C:142 21.49 -8.06 C:43 19.14 -7.30 C:28 9.66 -11.56 C:39 10.92 -10.82 C:18 13.43 -13.73 C:25 14.69 -8.67 C:27 18.14 -10.11 C:22 13.43 -9.39 C:35 14.69 -13.04 C:31 17.29 -11.24 C:79 9.66 -13.04 C:71 22.44 -9.14 C:39 10.92 -13.73 C:75 17.73 -7.58 C:56 12.13 -13.04 C:50 17.29 -8.96 C:42 15.94 -9.39 C:51 13.43 -10.82 C:37 12.13 -11.56 C:50 15.94 -10.82 C:40 14.69 -11.56 31 1 -2 32 2 -2 33 3 -1 34 4 -2 5 28 1 6 28 1 29 7 -2 29 8 -1 30 9 -2 35 10 -1 36 11 -2 37 12 -1 27 13 -1 14 28 1 30 15 -1 16 17 2 16 18 1 17 28 1 18 30 1 19 20 1 19 27 1 20 35 1 21 25 1 21 31 1 22 24 1 22 33 1 23 26 1 23 32 1 24 34 1 25 37 1 26 36 1 27 29 1 29 31 1 30 32 1 31 35 1 32 33 1 33 36 1 34 35 1 34 37 1 36 37 1', 'C30H52O3', 460.351, 'C', 'np05_1787_4', 3172, '', '', '1', 1, NULL, NULL),
(12250, 'Fouquierol', '', 'Terpenoids', 'Triterpenoids', 'Dammaranes', '[H][C@:17]1([C@@:20]([CH3:21])(O)[CH2:22][CH2:23][CH:24](O)[C:25](=[CH2:26])[CH3:27])[CH2:16][CH2:15][C@:14]4([CH3:18])[C@:13]1([H])[CH2:12][CH2:11][C@:9]3([H])[C@@:10]2([CH3:19])[CH2:1][CH2:2][C@H:3](O)[C@:4]([CH3:28])([CH3:29])[C@:5]2([H])[CH2:6][CH2:7][C@:8]34[CH3:30]', '[H][C@]1([C@@](C)(O)CCC(O)C(=C)C)CC[C@]4(C)[C@]1([H])CC[C@]3([H])[C@@]2(C)CC[C@H](O)[C@](C)(C)[C@]2([H])CC[C@]34C', '[H][C@:50]1([C@@:75]([CH3:25])(O)[CH2:36][CH2:30][CH:76](O)[C:148](=[CH2:111])[CH3:18])[CH2:27][CH2:31][C@:50]4([CH3:17])[C@:42]1([H])[CH2:25][CH2:22][C@:51]3([H])[C@@:37]2([CH3:16])[CH2:39][CH2:28][C@H:79](O)[C@:39]([CH3:28])([CH3:15])[C@:56]2([H])[CH2:18][CH2:35][C@:40]34[CH3:16]', '37 40 H 16.96 -9.86 H 15.94 -8.25 H 12.13 -14.06 H 13.43 -11.81 C:26 23.85 -8.78 C:27 22.00 -10.43 C:21 16.40 -7.11 C:28 11.62 -14.94 C:29 10.10 -14.89 C:19 12.13 -10.06 C:18 15.96 -12.25 C:30 14.69 -10.06 O 21.93 -6.68 O 8.46 -13.73 O 17.44 -6.18 C:23 20.08 -8.31 C:2 9.66 -11.51 C:22 19.14 -7.25 C:12 14.69 -8.62 C:16 18.14 -10.06 C:11 13.43 -9.34 C:6 13.43 -13.68 C:1 10.92 -10.77 C:15 17.29 -11.19 C:7 14.69 -12.99 C:25 22.44 -9.09 C:24 21.49 -8.01 C:3 9.66 -12.99 C:20 17.73 -7.53 C:17 17.29 -8.91 C:13 15.94 -9.34 C:5 12.13 -12.99 C:9 13.43 -10.77 C:4 10.92 -13.68 C:10 12.13 -11.51 C:14 15.94 -10.77 C:8 14.69 -11.51 30 1 -2 31 2 -1 32 3 -2 33 4 -2 5 26 2 6 26 1 29 7 -2 34 8 -2 34 9 -1 35 10 -1 36 11 -2 37 12 -1 13 27 1 28 14 -1 29 15 -1 16 18 1 16 27 1 17 23 1 17 28 1 18 29 1 19 21 1 19 31 1 20 24 1 20 30 1 21 33 1 22 25 1 22 32 1 23 35 1 24 36 1 25 37 1 26 27 1 28 34 1 29 30 1 30 31 1 31 36 1 32 34 1 32 35 1 33 35 1 33 37 1 36 37 1', '37 40 H 16.96 -9.86 H 15.94 -8.25 H 12.13 -14.06 H 13.43 -11.81 C 23.85 -8.78 C 22.00 -10.43 C 16.40 -7.11 C 11.62 -14.94 C 10.10 -14.89 C 12.13 -10.06 C 15.96 -12.25 C 14.69 -10.06 O 21.93 -6.68 O 8.46 -13.73 O 17.44 -6.18 C 20.08 -8.31 C 9.66 -11.51 C 19.14 -7.25 C 14.69 -8.62 C 18.14 -10.06 C 13.43 -9.34 C 13.43 -13.68 C 10.92 -10.77 C 17.29 -11.19 C 14.69 -12.99 C 22.44 -9.09 C 21.49 -8.01 C 9.66 -12.99 C 17.73 -7.53 C 17.29 -8.91 C 15.94 -9.34 C 12.13 -12.99 C 13.43 -10.77 C 10.92 -13.68 C 12.13 -11.51 C 15.94 -10.77 C 14.69 -11.51 30 1 -2 31 2 -1 32 3 -2 33 4 -2 5 26 2 6 26 1 29 7 -2 34 8 -2 34 9 -1 35 10 -1 36 11 -2 37 12 -1 13 27 1 28 14 -1 29 15 -1 16 18 1 16 27 1 17 23 1 17 28 1 18 29 1 19 21 1 19 31 1 20 24 1 20 30 1 21 33 1 22 25 1 22 32 1 23 35 1 24 36 1 25 37 1 26 27 1 28 34 1 29 30 1 30 31 1 31 36 1 32 34 1 32 35 1 33 35 1 33 37 1 36 37 1', '37 40 H 16.96 -9.86 H 15.94 -8.25 H 12.13 -14.06 H 13.43 -11.81 C:111 23.85 -8.78 C:18 22.00 -10.43 C:25 16.40 -7.11 C:28 11.62 -14.94 C:15 10.10 -14.89 C:16 12.13 -10.06 C:17 15.96 -12.25 C:16 14.69 -10.06 O 21.93 -6.68 O 8.46 -13.73 O 17.44 -6.18 C:30 20.08 -8.31 C:28 9.66 -11.51 C:36 19.14 -7.25 C:25 14.69 -8.62 C:27 18.14 -10.06 C:22 13.43 -9.34 C:18 13.43 -13.68 C:39 10.92 -10.77 C:31 17.29 -11.19 C:35 14.69 -12.99 C:148 22.44 -9.09 C:76 21.49 -8.01 C:79 9.66 -12.99 C:75 17.73 -7.53 C:50 17.29 -8.91 C:42 15.94 -9.34 C:56 12.13 -12.99 C:51 13.43 -10.77 C:39 10.92 -13.68 C:37 12.13 -11.51 C:50 15.94 -10.77 C:40 14.69 -11.51 30 1 -2 31 2 -1 32 3 -2 33 4 -2 5 26 2 6 26 1 29 7 -2 34 8 -2 34 9 -1 35 10 -1 36 11 -2 37 12 -1 13 27 1 28 14 -1 29 15 -1 16 18 1 16 27 1 17 23 1 17 28 1 18 29 1 19 21 1 19 31 1 20 24 1 20 30 1 21 33 1 22 25 1 22 32 1 23 35 1 24 36 1 25 37 1 26 27 1 28 34 1 29 30 1 30 31 1 31 36 1 32 34 1 32 35 1 33 35 1 33 37 1 36 37 1', 'C30H52O3', 460.351, 'C', 'np05_1787_5', 3172, '', '', '1', 1, NULL, NULL),
(12251, '', '21α-Hydroxyserrat-14-en-3β-yl p-dihydrocoumarate', 'Terpenoids', 'Triterpenoids', 'Serratanes', '[H][C@:13]45[CH2:12][CH2:11][C@@:9]3([H])[C@@:8]([CH3:26])([CH2:7][CH2:6][C@@:5]2([H])[C@:4]([CH3:24])([CH3:23])[C@@H:3](O[C:3001](=O)[CH2:3002][CH2:3003][c:3004]1[cH:3005][cH:3006][c:3007](O)[cH:3008][cH:3009]1)[CH2:2][CH2:1][C@@:10]23[CH3:25])[CH2:27][C:14]4=[CH:15][CH2:16][C@@:17]6([H])[C@@:22]([CH3:30])([CH3:29])[C@@H:21](O)[CH2:20][CH2:19][C@:18]56[CH3:28]', '[H][C@]45CC[C@@]3([H])[C@@](C)(CC[C@@]2([H])[C@](C)(C)[C@@H](OC(=O)CCc1ccc(O)cc1)CC[C@@]23C)CC4=CC[C@@]6([H])[C@@](C)(C)[C@@H](O)CC[C@]56C', '[H][C@:58]45[CH2:28][CH2:26][C@@:63]3([H])[C@@:37]([CH3:20])([CH2:45][CH2:19][C@@:56]2([H])[C@:38]([CH3:17])([CH3:28])[C@@H:81](O[C:172](=O)[CH2:37][CH2:31][c:132]1[cH:130][cH:116][c:158](O)[cH:116][cH:130]1)[CH2:29][CH2:38][C@@:38]23[CH3:16])[CH2:56][C:139]4=[CH:123][CH2:25][C@@:50]6([H])[C@@:40]([CH3:28])([CH3:16])[C@@H:78](O)[CH2:24][CH2:38][C@:37]56[CH3:14]', '47 52 H 21.55 -8.50 H 23.54 -7.38 H 18.66 -14.96 H 19.95 -12.75 C:30 25.61 -5.63 C:29 25.79 -7.80 C:24 16.41 -16.01 C:23 18.24 -16.01 C:26 21.21 -11.07 C:28 23.54 -9.36 C:25 18.66 -11.07 O 13.70 -12.58 O 6.44 -16.77 O 24.57 -4.36 C:15 24.35 -10.53 C:3006 7.65 -14.68 C:3008 8.86 -16.77 C:3005 8.86 -13.98 C:3009 10.07 -16.07 C:3002 12.49 -14.68 C:16 24.97 -9.25 C:3003 11.28 -13.98 C:20 22.52 -5.73 C:2 16.12 -12.58 C:12 20.72 -9.36 C:19 21.94 -7.01 C:1 17.38 -11.80 C:7 21.21 -13.98 C:11 19.74 -10.41 C:6 19.95 -14.76 C:27 22.52 -12.00 O 14.91 -14.68 C:3001 13.70 -13.98 C:14 22.92 -10.64 C:3007 7.65 -16.07 C:3004 10.07 -14.68 C:21 23.97 -5.63 C:3 16.12 -13.98 C:22 24.78 -6.80 C:4 17.38 -14.76 C:13 22.14 -9.46 C:8 21.21 -12.53 C:17 24.16 -8.08 C:5 18.66 -13.98 C:9 19.95 -11.80 C:18 22.75 -8.19 C:10 18.66 -12.58 41 1 -1 43 2 -1 44 3 -2 45 4 -2 39 5 -1 39 6 -2 40 7 -1 40 8 -2 42 9 -1 46 10 -2 47 11 -1 12 33 2 13 35 1 37 14 -2 15 21 1 15 34 2 16 18 2 16 35 1 17 19 1 17 35 2 18 36 1 19 36 2 20 22 1 20 33 1 21 43 1 22 36 1 23 26 1 23 37 1 24 27 1 24 38 1 25 29 1 25 41 1 26 46 1 27 47 1 28 30 1 28 42 1 29 45 1 30 44 1 31 34 1 31 42 1 32 33 1 38 32 -1 34 41 1 37 39 1 38 40 1 39 43 1 40 44 1 41 46 1 42 45 1 43 46 1 44 47 1 45 47 1', '47 52 H 21.55 -8.50 H 23.54 -7.38 H 18.66 -14.96 H 19.95 -12.75 C 25.61 -5.63 C 25.79 -7.80 C 16.41 -16.01 C 18.24 -16.01 C 21.21 -11.07 C 23.54 -9.36 C 18.66 -11.07 O 13.70 -12.58 O 6.44 -16.77 O 24.57 -4.36 C 24.35 -10.53 C 7.65 -14.68 C 8.86 -16.77 C 8.86 -13.98 C 10.07 -16.07 C 12.49 -14.68 C 24.97 -9.25 C 11.28 -13.98 C 22.52 -5.73 C 16.12 -12.58 C 20.72 -9.36 C 21.94 -7.01 C 17.38 -11.80 C 21.21 -13.98 C 19.74 -10.41 C 19.95 -14.76 C 22.52 -12.00 O 14.91 -14.68 C 13.70 -13.98 C 22.92 -10.64 C 7.65 -16.07 C 10.07 -14.68 C 23.97 -5.63 C 16.12 -13.98 C 24.78 -6.80 C 17.38 -14.76 C 22.14 -9.46 C 21.21 -12.53 C 24.16 -8.08 C 18.66 -13.98 C 19.95 -11.80 C 22.75 -8.19 C 18.66 -12.58 41 1 -1 43 2 -1 44 3 -2 45 4 -2 39 5 -1 39 6 -2 40 7 -1 40 8 -2 42 9 -1 46 10 -2 47 11 -1 12 33 2 13 35 1 37 14 -2 15 21 1 15 34 2 16 18 2 16 35 1 17 19 1 17 35 2 18 36 1 19 36 2 20 22 1 20 33 1 21 43 1 22 36 1 23 26 1 23 37 1 24 27 1 24 38 1 25 29 1 25 41 1 26 46 1 27 47 1 28 30 1 28 42 1 29 45 1 30 44 1 31 34 1 31 42 1 32 33 1 38 32 -1 34 41 1 37 39 1 38 40 1 39 43 1 40 44 1 41 46 1 42 45 1 43 46 1 44 47 1 45 47 1', '47 52 H 21.55 -8.50 H 23.54 -7.38 H 18.66 -14.96 H 19.95 -12.75 C:28 25.61 -5.63 C:16 25.79 -7.80 C:17 16.41 -16.01 C:28 18.24 -16.01 C:20 21.21 -11.07 C:14 23.54 -9.36 C:16 18.66 -11.07 O 13.70 -12.58 O 6.44 -16.77 O 24.57 -4.36 C:123 24.35 -10.53 C:116 7.65 -14.68 C:116 8.86 -16.77 C:130 8.86 -13.98 C:130 10.07 -16.07 C:37 12.49 -14.68 C:25 24.97 -9.25 C:31 11.28 -13.98 C:24 22.52 -5.73 C:29 16.12 -12.58 C:28 20.72 -9.36 C:38 21.94 -7.01 C:38 17.38 -11.80 C:45 21.21 -13.98 C:26 19.74 -10.41 C:19 19.95 -14.76 C:56 22.52 -12.00 O 14.91 -14.68 C:172 13.70 -13.98 C:139 22.92 -10.64 C:158 7.65 -16.07 C:132 10.07 -14.68 C:78 23.97 -5.63 C:81 16.12 -13.98 C:40 24.78 -6.80 C:38 17.38 -14.76 C:58 22.14 -9.46 C:37 21.21 -12.53 C:50 24.16 -8.08 C:56 18.66 -13.98 C:63 19.95 -11.80 C:37 22.75 -8.19 C:38 18.66 -12.58 41 1 -1 43 2 -1 44 3 -2 45 4 -2 39 5 -1 39 6 -2 40 7 -1 40 8 -2 42 9 -1 46 10 -2 47 11 -1 12 33 2 13 35 1 37 14 -2 15 21 1 15 34 2 16 18 2 16 35 1 17 19 1 17 35 2 18 36 1 19 36 2 20 22 1 20 33 1 21 43 1 22 36 1 23 26 1 23 37 1 24 27 1 24 38 1 25 29 1 25 41 1 26 46 1 27 47 1 28 30 1 28 42 1 29 45 1 30 44 1 31 34 1 31 42 1 32 33 1 38 32 -1 34 41 1 37 39 1 38 40 1 39 43 1 40 44 1 41 46 1 42 45 1 43 46 1 44 47 1 45 47 1', 'C39H58O4', 590.447, 'P', 'np03_1328_1', 3173, '', '', '1', 1, NULL, NULL),
(12252, '', '21α-Hydroxyserrat-14-en-3β-yl dihydrocaffeate', 'Terpenoids', 'Triterpenoids', 'Serratanes', '[H][C@:13]45[CH2:12][CH2:11][C@@:9]3([H])[C@@:8]([CH3:26])([CH2:7][CH2:6][C@@:5]2([H])[C@@:4]([CH3:23])([CH3:24])[C@@H:3](O[C:3001](=O)[CH2:3002][CH2:3003][c:3004]1[cH:3009][cH:3008][c:3007](O)[c:3006](O)[cH:3005]1)[CH2:2][CH2:1][C@@:10]23[CH3:25])[CH2:27][C:14]4=[CH:15][CH2:16][C@@:17]6([H])[C@:22]([CH3:29])([CH3:30])[C@@H:21](O)[CH2:20][CH2:19][C@:18]56[CH3:28]', '[H][C@]45CC[C@@]3([H])[C@@](C)(CC[C@@]2([H])[C@@](C)(C)[C@@H](OC(=O)CCc1ccc(O)c(O)c1)CC[C@@]23C)CC4=CC[C@@]6([H])[C@](C)(C)[C@@H](O)CC[C@]56C', '[H][C@:57]45[CH2:27][CH2:25][C@@:62]3([H])[C@@:37]([CH3:20])([CH2:45][CH2:19][C@@:56]2([H])[C@@:38]([CH3:28])([CH3:17])[C@@H:80](O[C:173](=O)[CH2:37][CH2:31][c:132]1[cH:120][cH:116][c:145](O)[c:147](O)[cH:117]1)[CH2:28][CH2:38][C@@:38]23[CH3:16])[CH2:56][C:138]4=[CH:123][CH2:24][C@@:50]6([H])[C@:39]([CH3:15])([CH3:28])[C@@H:78](O)[CH2:24][CH2:37][C@:36]56[CH3:14]', '48 53 H 21.55 -8.50 H 23.54 -7.38 H 18.66 -14.97 H 19.95 -12.75 C:29 25.79 -7.80 C:30 25.61 -5.63 C:23 18.24 -16.02 C:24 16.42 -16.02 C:26 21.21 -11.07 C:28 23.54 -9.36 C:25 18.66 -11.07 O 13.70 -12.58 O 6.44 -16.78 O 6.44 -14.00 O 24.57 -4.36 C:15 24.35 -10.53 C:3008 8.86 -16.78 C:3009 10.07 -16.08 C:3005 8.86 -14.00 C:3002 12.49 -14.69 C:16 24.97 -9.25 C:3003 11.28 -14.00 C:20 22.52 -5.73 C:2 16.13 -12.58 C:12 20.72 -9.36 C:7 21.21 -14.00 C:19 21.94 -7.01 C:1 17.38 -11.80 C:11 19.74 -10.41 C:6 19.95 -14.77 C:27 22.52 -12.00 O 14.92 -14.69 C:3001 13.70 -14.00 C:14 22.92 -10.64 C:3007 7.65 -16.08 C:3006 7.65 -14.69 C:3004 10.07 -14.69 C:21 23.97 -5.63 C:3 16.13 -14.00 C:22 24.78 -6.80 C:4 17.38 -14.77 C:13 22.14 -9.46 C:8 21.21 -12.53 C:17 24.16 -8.08 C:5 18.66 -14.00 C:9 19.95 -11.80 C:18 22.75 -8.19 C:10 18.66 -12.58 42 1 -1 44 2 -1 45 3 -2 46 4 -2 40 5 -2 40 6 -1 41 7 -2 41 8 -1 43 9 -1 47 10 -2 48 11 -1 12 33 2 13 35 1 14 36 1 38 15 -2 16 21 1 16 34 2 17 18 1 17 35 2 18 37 2 19 36 2 19 37 1 20 22 1 20 33 1 21 44 1 22 37 1 23 27 1 23 38 1 24 28 1 24 39 1 25 29 1 25 42 1 26 30 1 26 43 1 27 47 1 28 48 1 29 46 1 30 45 1 31 34 1 31 43 1 32 33 1 39 32 -1 34 42 1 35 36 1 38 40 1 39 41 1 40 44 1 41 45 1 42 47 1 43 46 1 44 47 1 45 48 1 46 48 1', '48 53 H 21.55 -8.50 H 23.54 -7.38 H 18.66 -14.97 H 19.95 -12.75 C 25.79 -7.80 C 25.61 -5.63 C 18.24 -16.02 C 16.42 -16.02 C 21.21 -11.07 C 23.54 -9.36 C 18.66 -11.07 O 13.70 -12.58 O 6.44 -16.78 O 6.44 -14.00 O 24.57 -4.36 C 24.35 -10.53 C 8.86 -16.78 C 10.07 -16.08 C 8.86 -14.00 C 12.49 -14.69 C 24.97 -9.25 C 11.28 -14.00 C 22.52 -5.73 C 16.13 -12.58 C 20.72 -9.36 C 21.21 -14.00 C 21.94 -7.01 C 17.38 -11.80 C 19.74 -10.41 C 19.95 -14.77 C 22.52 -12.00 O 14.92 -14.69 C 13.70 -14.00 C 22.92 -10.64 C 7.65 -16.08 C 7.65 -14.69 C 10.07 -14.69 C 23.97 -5.63 C 16.13 -14.00 C 24.78 -6.80 C 17.38 -14.77 C 22.14 -9.46 C 21.21 -12.53 C 24.16 -8.08 C 18.66 -14.00 C 19.95 -11.80 C 22.75 -8.19 C 18.66 -12.58 42 1 -1 44 2 -1 45 3 -2 46 4 -2 40 5 -2 40 6 -1 41 7 -2 41 8 -1 43 9 -1 47 10 -2 48 11 -1 12 33 2 13 35 1 14 36 1 38 15 -2 16 21 1 16 34 2 17 18 1 17 35 2 18 37 2 19 36 2 19 37 1 20 22 1 20 33 1 21 44 1 22 37 1 23 27 1 23 38 1 24 28 1 24 39 1 25 29 1 25 42 1 26 30 1 26 43 1 27 47 1 28 48 1 29 46 1 30 45 1 31 34 1 31 43 1 32 33 1 39 32 -1 34 42 1 35 36 1 38 40 1 39 41 1 40 44 1 41 45 1 42 47 1 43 46 1 44 47 1 45 48 1 46 48 1', '48 53 H 21.55 -8.50 H 23.54 -7.38 H 18.66 -14.97 H 19.95 -12.75 C:15 25.79 -7.80 C:28 25.61 -5.63 C:28 18.24 -16.02 C:17 16.42 -16.02 C:20 21.21 -11.07 C:14 23.54 -9.36 C:16 18.66 -11.07 O 13.70 -12.58 O 6.44 -16.78 O 6.44 -14.00 O 24.57 -4.36 C:123 24.35 -10.53 C:116 8.86 -16.78 C:120 10.07 -16.08 C:117 8.86 -14.00 C:37 12.49 -14.69 C:24 24.97 -9.25 C:31 11.28 -14.00 C:24 22.52 -5.73 C:28 16.13 -12.58 C:27 20.72 -9.36 C:45 21.21 -14.00 C:37 21.94 -7.01 C:38 17.38 -11.80 C:25 19.74 -10.41 C:19 19.95 -14.77 C:56 22.52 -12.00 O 14.92 -14.69 C:173 13.70 -14.00 C:138 22.92 -10.64 C:145 7.65 -16.08 C:147 7.65 -14.69 C:132 10.07 -14.69 C:78 23.97 -5.63 C:80 16.13 -14.00 C:39 24.78 -6.80 C:38 17.38 -14.77 C:57 22.14 -9.46 C:37 21.21 -12.53 C:50 24.16 -8.08 C:56 18.66 -14.00 C:62 19.95 -11.80 C:36 22.75 -8.19 C:38 18.66 -12.58 42 1 -1 44 2 -1 45 3 -2 46 4 -2 40 5 -2 40 6 -1 41 7 -2 41 8 -1 43 9 -1 47 10 -2 48 11 -1 12 33 2 13 35 1 14 36 1 38 15 -2 16 21 1 16 34 2 17 18 1 17 35 2 18 37 2 19 36 2 19 37 1 20 22 1 20 33 1 21 44 1 22 37 1 23 27 1 23 38 1 24 28 1 24 39 1 25 29 1 25 42 1 26 30 1 26 43 1 27 47 1 28 48 1 29 46 1 30 45 1 31 34 1 31 43 1 32 33 1 39 32 -1 34 42 1 35 36 1 38 40 1 39 41 1 40 44 1 41 45 1 42 47 1 43 46 1 44 47 1 45 48 1 46 48 1', 'C39H58O5', 606.446, 'P', 'np03_1328_2', 3173, '', '', '1', 1, NULL, NULL),
(12253, '', '21alpa-Hydroxyserrat-14-en-3β-yl propanedioic acidmonoester', '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[C:3001](=O)[CH2:3002][C:3003](=O)O)[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(=O)CC(=O)O)CC[C@@]12C)CC3=CC[C@@]5([H])[C@@](C)(C)[C@@H](O)CC[C@]45C', '[H][C@:58]34[CH2:28][CH2:26][C@@:63]2([H])[C@@:37]([CH3:20])([CH2:45][CH2:19][C@@:56]1([H])[C@:38]([CH3:17])([CH3:28])[C@@H:82](O[C:168](=O)[CH2:43][C:170](=O)O)[CH2:29][CH2:38][C@@:38]12[CH3:16])[CH2:56][C:139]3=[CH:123][CH2:25][C@@:50]5([H])[C@@:40]([CH3:28])([CH3:16])[C@@H:78](O)[CH2:24][CH2:38][C@:37]45[CH3:14]', '42 46 H 19.74 -8.88 H 21.73 -7.76 H 16.85 -15.35 H 18.14 -13.13 C:30 23.79 -6.01 C:29 23.97 -8.18 C:24 14.62 -16.40 C:23 16.43 -16.40 C:26 19.40 -11.46 C:28 21.73 -9.74 C:25 16.85 -11.46 O 9.47 -12.98 O 11.90 -12.98 O 8.26 -15.09 O 22.75 -4.75 C:15 22.53 -10.91 C:20 20.71 -6.11 C:2 14.33 -12.98 C:16 23.15 -9.63 C:3002 10.68 -15.09 C:19 20.13 -7.39 C:1 15.57 -12.19 C:12 18.91 -9.74 C:7 19.40 -14.38 C:11 17.93 -10.79 C:6 18.14 -15.15 C:27 20.71 -12.39 O 13.12 -15.09 C:3003 9.47 -14.38 C:3001 11.90 -14.38 C:14 21.11 -11.02 C:21 22.16 -6.01 C:3 14.33 -14.38 C:22 22.96 -7.18 C:4 15.57 -15.15 C:13 20.33 -9.84 C:8 19.40 -12.91 C:17 22.35 -8.46 C:5 16.85 -14.38 C:9 18.14 -12.19 C:18 20.94 -8.57 C:10 16.85 -12.98 36 1 -1 38 2 -1 39 3 -2 40 4 -2 34 5 -1 34 6 -2 35 7 -1 35 8 -2 37 9 -1 41 10 -2 42 11 -1 12 29 2 13 30 2 14 29 1 32 15 -2 16 19 1 16 31 2 17 21 1 17 32 1 18 22 1 18 33 1 19 38 1 20 29 1 20 30 1 21 41 1 22 42 1 23 25 1 23 36 1 24 26 1 24 37 1 25 40 1 26 39 1 27 31 1 27 37 1 28 30 1 33 28 -1 31 36 1 32 34 1 33 35 1 34 38 1 35 39 1 36 41 1 37 40 1 38 41 1 39 42 1 40 42 1', '42 46 H 19.74 -8.88 H 21.73 -7.76 H 16.85 -15.35 H 18.14 -13.13 C 23.79 -6.01 C 23.97 -8.18 C 14.62 -16.40 C 16.43 -16.40 C 19.40 -11.46 C 21.73 -9.74 C 16.85 -11.46 O 9.47 -12.98 O 11.90 -12.98 O 8.26 -15.09 O 22.75 -4.75 C 22.53 -10.91 C 20.71 -6.11 C 14.33 -12.98 C 23.15 -9.63 C 10.68 -15.09 C 20.13 -7.39 C 15.57 -12.19 C 18.91 -9.74 C 19.40 -14.38 C 17.93 -10.79 C 18.14 -15.15 C 20.71 -12.39 O 13.12 -15.09 C 9.47 -14.38 C 11.90 -14.38 C 21.11 -11.02 C 22.16 -6.01 C 14.33 -14.38 C 22.96 -7.18 C 15.57 -15.15 C 20.33 -9.84 C 19.40 -12.91 C 22.35 -8.46 C 16.85 -14.38 C 18.14 -12.19 C 20.94 -8.57 C 16.85 -12.98 36 1 -1 38 2 -1 39 3 -2 40 4 -2 34 5 -1 34 6 -2 35 7 -1 35 8 -2 37 9 -1 41 10 -2 42 11 -1 12 29 2 13 30 2 14 29 1 32 15 -2 16 19 1 16 31 2 17 21 1 17 32 1 18 22 1 18 33 1 19 38 1 20 29 1 20 30 1 21 41 1 22 42 1 23 25 1 23 36 1 24 26 1 24 37 1 25 40 1 26 39 1 27 31 1 27 37 1 28 30 1 33 28 -1 31 36 1 32 34 1 33 35 1 34 38 1 35 39 1 36 41 1 37 40 1 38 41 1 39 42 1 40 42 1', '42 46 H 19.74 -8.88 H 21.73 -7.76 H 16.85 -15.35 H 18.14 -13.13 C:28 23.79 -6.01 C:16 23.97 -8.18 C:17 14.62 -16.40 C:28 16.43 -16.40 C:20 19.40 -11.46 C:14 21.73 -9.74 C:16 16.85 -11.46 O 9.47 -12.98 O 11.90 -12.98 O 8.26 -15.09 O 22.75 -4.75 C:123 22.53 -10.91 C:24 20.71 -6.11 C:29 14.33 -12.98 C:25 23.15 -9.63 C:43 10.68 -15.09 C:38 20.13 -7.39 C:38 15.57 -12.19 C:28 18.91 -9.74 C:45 19.40 -14.38 C:26 17.93 -10.79 C:19 18.14 -15.15 C:56 20.71 -12.39 O 13.12 -15.09 C:170 9.47 -14.38 C:168 11.90 -14.38 C:139 21.11 -11.02 C:78 22.16 -6.01 C:82 14.33 -14.38 C:40 22.96 -7.18 C:38 15.57 -15.15 C:58 20.33 -9.84 C:37 19.40 -12.91 C:50 22.35 -8.46 C:56 16.85 -14.38 C:63 18.14 -12.19 C:37 20.94 -8.57 C:38 16.85 -12.98 36 1 -1 38 2 -1 39 3 -2 40 4 -2 34 5 -1 34 6 -2 35 7 -1 35 8 -2 37 9 -1 41 10 -2 42 11 -1 12 29 2 13 30 2 14 29 1 32 15 -2 16 19 1 16 31 2 17 21 1 17 32 1 18 22 1 18 33 1 19 38 1 20 29 1 20 30 1 21 41 1 22 42 1 23 25 1 23 36 1 24 26 1 24 37 1 25 40 1 26 39 1 27 31 1 27 37 1 28 30 1 33 28 -1 31 36 1 32 34 1 33 35 1 34 38 1 35 39 1 36 41 1 37 40 1 38 41 1 39 42 1 40 42 1', 'C33H52O5', 528.382, 'P', 'np03_1328_3', 3173, '', '', '1', 1, NULL, NULL),
(12254, '', '3α,21α-Dihydroxyserrat-14-en-24-oic acid', 'Terpenoids', 'Triterpenoids', 'Serratanes', '[H][C@:13]34[CH2:12][CH2:11][C@@:9]1([H])[C@@:8]([CH3:26])([CH2:7][CH2:6][C@:5]2([H])[C@:10]1([CH3:25])[CH2:1][CH2:2][C@@H:3](O)[C@:4]2([CH3:23])[C:24](=O)O)[CH2:27][C:14]3=[CH:15][CH2:16][C@@:17]5([H])[C@:22]([CH3:29])([CH3:30])[C@@H:21](O)[CH2:20][CH2:19][C@:18]45[CH3:28]', '[H][C@]34CC[C@@]1([H])[C@@](C)(CC[C@]2([H])[C@]1(C)CC[C@@H](O)[C@]2(C)C(=O)O)CC3=CC[C@@]5([H])[C@](C)(C)[C@@H](O)CC[C@]45C', '[H][C@:58]34[CH2:28][CH2:26][C@@:63]1([H])[C@@:38]([CH3:20])([CH2:46][CH2:21][C@:50]2([H])[C@:39]1([CH3:14])[CH2:35][CH2:28][C@@H:71](O)[C@:49]2([CH3:26])[C:181](=O)O)[CH2:57][C:139]3=[CH:123][CH2:25][C@@:50]5([H])[C@:40]([CH3:16])([CH3:28])[C@@H:78](O)[CH2:29][CH2:38][C@:37]45[CH3:14]', '38 42 H 17.34 -8.21 H 19.33 -7.09 H 15.74 -12.46 H 14.45 -14.68 C:29 21.57 -7.51 C:30 21.39 -5.34 C:26 17.00 -10.79 C:28 19.33 -9.07 C:25 14.45 -10.79 C:23 14.03 -15.74 O 12.63 -17.08 O 10.83 -15.56 O 20.35 -4.08 O 10.72 -14.42 C:15 20.13 -10.24 C:20 18.31 -5.44 C:2 11.93 -12.31 C:16 20.75 -8.96 C:19 17.73 -6.72 C:1 13.17 -11.52 C:12 16.51 -9.07 C:7 17.00 -13.71 C:11 15.53 -10.12 C:6 15.74 -14.48 C:27 18.31 -11.72 C:24 12.22 -15.74 C:14 18.71 -10.35 C:21 19.76 -5.34 C:3 11.93 -13.71 C:22 20.56 -6.51 C:13 17.93 -9.17 C:8 17.00 -12.24 C:17 19.95 -7.79 C:9 15.74 -11.52 C:5 14.45 -13.71 C:18 18.54 -7.90 C:10 14.45 -12.31 C:4 13.17 -14.48 31 1 -1 33 2 -1 34 3 -2 35 4 -2 30 5 -2 30 6 -1 32 7 -1 36 8 -2 37 9 -1 38 10 -2 11 26 2 12 26 1 28 13 -2 29 14 -2 15 18 1 15 27 2 16 19 1 16 28 1 17 20 1 17 29 1 18 33 1 19 36 1 20 37 1 21 23 1 21 31 1 22 24 1 22 32 1 23 34 1 24 35 1 25 27 1 25 32 1 38 26 -1 27 31 1 28 30 1 29 38 1 30 33 1 31 36 1 32 34 1 33 36 1 34 37 1 35 37 1 35 38 1', '38 42 H 17.34 -8.21 H 19.33 -7.09 H 15.74 -12.46 H 14.45 -14.68 C 21.57 -7.51 C 21.39 -5.34 C 17.00 -10.79 C 19.33 -9.07 C 14.45 -10.79 C 14.03 -15.74 O 12.63 -17.08 O 10.83 -15.56 O 20.35 -4.08 O 10.72 -14.42 C 20.13 -10.24 C 18.31 -5.44 C 11.93 -12.31 C 20.75 -8.96 C 17.73 -6.72 C 13.17 -11.52 C 16.51 -9.07 C 17.00 -13.71 C 15.53 -10.12 C 15.74 -14.48 C 18.31 -11.72 C 12.22 -15.74 C 18.71 -10.35 C 19.76 -5.34 C 11.93 -13.71 C 20.56 -6.51 C 17.93 -9.17 C 17.00 -12.24 C 19.95 -7.79 C 15.74 -11.52 C 14.45 -13.71 C 18.54 -7.90 C 14.45 -12.31 C 13.17 -14.48 31 1 -1 33 2 -1 34 3 -2 35 4 -2 30 5 -2 30 6 -1 32 7 -1 36 8 -2 37 9 -1 38 10 -2 11 26 2 12 26 1 28 13 -2 29 14 -2 15 18 1 15 27 2 16 19 1 16 28 1 17 20 1 17 29 1 18 33 1 19 36 1 20 37 1 21 23 1 21 31 1 22 24 1 22 32 1 23 34 1 24 35 1 25 27 1 25 32 1 38 26 -1 27 31 1 28 30 1 29 38 1 30 33 1 31 36 1 32 34 1 33 36 1 34 37 1 35 37 1 35 38 1', '38 42 H 17.34 -8.21 H 19.33 -7.09 H 15.74 -12.46 H 14.45 -14.68 C:16 21.57 -7.51 C:28 21.39 -5.34 C:20 17.00 -10.79 C:14 19.33 -9.07 C:14 14.45 -10.79 C:26 14.03 -15.74 O 12.63 -17.08 O 10.83 -15.56 O 20.35 -4.08 O 10.72 -14.42 C:123 20.13 -10.24 C:29 18.31 -5.44 C:28 11.93 -12.31 C:25 20.75 -8.96 C:38 17.73 -6.72 C:35 13.17 -11.52 C:28 16.51 -9.07 C:46 17.00 -13.71 C:26 15.53 -10.12 C:21 15.74 -14.48 C:57 18.31 -11.72 C:181 12.22 -15.74 C:139 18.71 -10.35 C:78 19.76 -5.34 C:71 11.93 -13.71 C:40 20.56 -6.51 C:58 17.93 -9.17 C:38 17.00 -12.24 C:50 19.95 -7.79 C:63 15.74 -11.52 C:50 14.45 -13.71 C:37 18.54 -7.90 C:39 14.45 -12.31 C:49 13.17 -14.48 31 1 -1 33 2 -1 34 3 -2 35 4 -2 30 5 -2 30 6 -1 32 7 -1 36 8 -2 37 9 -1 38 10 -2 11 26 2 12 26 1 28 13 -2 29 14 -2 15 18 1 15 27 2 16 19 1 16 28 1 17 20 1 17 29 1 18 33 1 19 36 1 20 37 1 21 23 1 21 31 1 22 24 1 22 32 1 23 34 1 24 35 1 25 27 1 25 32 1 38 26 -1 27 31 1 28 30 1 29 38 1 30 33 1 31 36 1 32 34 1 33 36 1 34 37 1 35 37 1 35 38 1', 'C30H48O4', 472.35, 'P', 'np03_1328_4', 3173, '', '', '1', 1, NULL, NULL),
(12255, '', '16-Oxo-3α,21β-dihydroxyserrat-14-en-24-al', 'Terpenoids', 'Triterpenoids', 'Serratanes', '[H][C@:13]34[CH2:12][CH2:11][C@@:9]1([H])[C@@:8]([CH3:26])([CH2:7][CH2:6][C@@:5]2([H])[C@@:4]([CH3:23])([CH:24]=O)[C@H:3](O)[CH2:2][CH2:1][C@:10]12[CH3:25])[CH2:27][C:14]3=[CH:15][C:16](=O)[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@@]1([H])[C@@](C)(CC[C@@]2([H])[C@@](C)(C=O)[C@H](O)CC[C@]12C)CC3=CC(=O)[C@@]5([H])[C@@](C)(C)[C@H](O)CC[C@]45C', '[H][C@:59]34[CH2:27][CH2:25][C@@:61]1([H])[C@@:39]([CH3:20])([CH2:45][CH2:19][C@@:50]2([H])[C@@:53]([CH3:21])([CH:206]=O)[C@H:68](O)[CH2:27][CH2:34][C@:38]12[CH3:15])[CH2:56][C:163]3=[CH:129][C:201](=O)[C@@:60]5([H])[C@@:38]([CH3:29])([CH3:22])[C@H:76](O)[CH2:26][CH2:32][C@:45]45[CH3:15]', '38 42 H 17.01 -8.21 H 15.41 -12.46 H 14.12 -14.68 H 19.00 -7.09 C:30 21.06 -5.34 C:29 21.24 -7.51 C:26 16.67 -10.79 C:23 13.70 -15.74 C:28 19.00 -9.07 C:25 14.12 -10.79 O 12.30 -17.08 O 21.82 -8.85 O 20.02 -4.08 O 10.39 -14.42 C:24 11.89 -15.74 C:15 19.80 -10.24 C:20 17.98 -5.44 C:2 11.60 -12.31 C:12 16.18 -9.07 C:7 16.67 -13.71 C:19 17.40 -6.72 C:1 12.84 -11.52 C:11 15.20 -10.12 C:6 15.41 -14.48 C:27 17.98 -11.72 C:16 20.42 -8.96 C:14 18.38 -10.35 C:21 19.43 -5.34 C:3 11.60 -13.71 C:22 20.23 -6.51 C:13 17.60 -9.17 C:8 16.67 -12.24 C:9 15.41 -11.52 C:5 14.12 -13.71 C:4 12.84 -14.48 C:17 19.62 -7.79 C:18 18.21 -7.90 C:10 14.12 -12.31 31 1 -1 33 2 -2 34 3 -2 36 4 -1 30 5 -1 30 6 -2 32 7 -1 35 8 -2 37 9 -2 38 10 -1 11 15 2 12 26 2 28 13 -1 29 14 -2 35 15 -1 16 26 1 16 27 2 17 21 1 17 28 1 18 22 1 18 29 1 19 23 1 19 31 1 20 24 1 20 32 1 21 37 1 22 38 1 23 33 1 24 34 1 25 27 1 25 32 1 26 36 1 27 31 1 28 30 1 29 35 1 30 36 1 31 37 1 32 33 1 33 38 1 34 35 1 34 38 1 36 37 1', '38 42 H 17.01 -8.21 H 15.41 -12.46 H 14.12 -14.68 H 19.00 -7.09 C 21.06 -5.34 C 21.24 -7.51 C 16.67 -10.79 C 13.70 -15.74 C 19.00 -9.07 C 14.12 -10.79 O 12.30 -17.08 O 21.82 -8.85 O 20.02 -4.08 O 10.39 -14.42 C 11.89 -15.74 C 19.80 -10.24 C 17.98 -5.44 C 11.60 -12.31 C 16.18 -9.07 C 16.67 -13.71 C 17.40 -6.72 C 12.84 -11.52 C 15.20 -10.12 C 15.41 -14.48 C 17.98 -11.72 C 20.42 -8.96 C 18.38 -10.35 C 19.43 -5.34 C 11.60 -13.71 C 20.23 -6.51 C 17.60 -9.17 C 16.67 -12.24 C 15.41 -11.52 C 14.12 -13.71 C 12.84 -14.48 C 19.62 -7.79 C 18.21 -7.90 C 14.12 -12.31 31 1 -1 33 2 -2 34 3 -2 36 4 -1 30 5 -1 30 6 -2 32 7 -1 35 8 -2 37 9 -2 38 10 -1 11 15 2 12 26 2 28 13 -1 29 14 -2 35 15 -1 16 26 1 16 27 2 17 21 1 17 28 1 18 22 1 18 29 1 19 23 1 19 31 1 20 24 1 20 32 1 21 37 1 22 38 1 23 33 1 24 34 1 25 27 1 25 32 1 26 36 1 27 31 1 28 30 1 29 35 1 30 36 1 31 37 1 32 33 1 33 38 1 34 35 1 34 38 1 36 37 1', '38 42 H 17.01 -8.21 H 15.41 -12.46 H 14.12 -14.68 H 19.00 -7.09 C:29 21.06 -5.34 C:22 21.24 -7.51 C:20 16.67 -10.79 C:21 13.70 -15.74 C:15 19.00 -9.07 C:15 14.12 -10.79 O 12.30 -17.08 O 21.82 -8.85 O 20.02 -4.08 O 10.39 -14.42 C:206 11.89 -15.74 C:129 19.80 -10.24 C:26 17.98 -5.44 C:27 11.60 -12.31 C:27 16.18 -9.07 C:45 16.67 -13.71 C:32 17.40 -6.72 C:34 12.84 -11.52 C:25 15.20 -10.12 C:19 15.41 -14.48 C:56 17.98 -11.72 C:201 20.42 -8.96 C:163 18.38 -10.35 C:76 19.43 -5.34 C:68 11.60 -13.71 C:38 20.23 -6.51 C:59 17.60 -9.17 C:39 16.67 -12.24 C:61 15.41 -11.52 C:50 14.12 -13.71 C:53 12.84 -14.48 C:60 19.62 -7.79 C:45 18.21 -7.90 C:38 14.12 -12.31 31 1 -1 33 2 -2 34 3 -2 36 4 -1 30 5 -1 30 6 -2 32 7 -1 35 8 -2 37 9 -2 38 10 -1 11 15 2 12 26 2 28 13 -1 29 14 -2 35 15 -1 16 26 1 16 27 2 17 21 1 17 28 1 18 22 1 18 29 1 19 23 1 19 31 1 20 24 1 20 32 1 21 37 1 22 38 1 23 33 1 24 34 1 25 27 1 25 32 1 26 36 1 27 31 1 28 30 1 29 35 1 30 36 1 31 37 1 32 33 1 33 38 1 34 35 1 34 38 1 36 37 1', 'C30H46O4', 470.35, 'P', 'np03_1328_5', 3173, '', '', '1', 1, NULL, NULL),
(12256, '', '16-Oxo-3α,21β-dihydroxyserrat-14-en-24-oic acid', 'Terpenoids', 'Triterpenoids', 'Serratanes', '[H][C@:13]34[CH2:12][CH2:11][C@@:9]1([H])[C@@:8]([CH3:26])([CH2:7][CH2:6][C@:5]2([H])[C@:10]1([CH3:25])[CH2:1][CH2:2][C@@H:3](O)[C@:4]2([CH3:23])[C:24](=O)O)[CH2:27][C:14]3=[CH:15][C:16](=O)[C@@:17]5([H])[C@:22]([CH3:29])([CH3:30])[C@H:21](O)[CH2:20][CH2:19][C@:18]45[CH3:28]', '[H][C@]34CC[C@@]1([H])[C@@](C)(CC[C@]2([H])[C@]1(C)CC[C@@H](O)[C@]2(C)C(=O)O)CC3=CC(=O)[C@@]5([H])[C@](C)(C)[C@H](O)CC[C@]45C', '[H][C@:59]34[CH2:27][CH2:26][C@@:62]1([H])[C@@:38]([CH3:20])([CH2:46][CH2:21][C@:50]2([H])[C@:39]1([CH3:14])[CH2:35][CH2:28][C@@H:71](O)[C@:49]2([CH3:26])[C:181](=O)O)[CH2:56][C:164]3=[CH:129][C:201](=O)[C@@:60]5([H])[C@:38]([CH3:22])([CH3:29])[C@H:76](O)[CH2:26][CH2:32][C@:45]45[CH3:15]', '39 43 H 17.01 -8.21 H 15.41 -12.46 H 14.12 -14.68 H 19.00 -7.09 C:29 21.24 -7.51 C:30 21.06 -5.34 C:26 16.67 -10.79 C:28 19.00 -9.07 C:25 14.12 -10.79 C:23 13.70 -15.74 O 12.30 -17.08 O 21.82 -8.85 O 10.49 -15.74 O 20.02 -4.08 O 10.39 -14.42 C:15 19.80 -10.24 C:20 17.98 -5.44 C:2 11.60 -12.31 C:12 16.18 -9.07 C:7 16.67 -13.71 C:11 15.20 -10.12 C:6 15.41 -14.48 C:19 17.40 -6.72 C:1 12.84 -11.52 C:27 17.98 -11.72 C:24 11.89 -15.74 C:16 20.42 -8.96 C:14 18.38 -10.35 C:21 19.43 -5.34 C:3 11.60 -13.71 C:22 20.23 -6.51 C:13 17.60 -9.17 C:8 16.67 -12.24 C:9 15.41 -11.52 C:5 14.12 -13.71 C:17 19.62 -7.79 C:18 18.21 -7.90 C:10 14.12 -12.31 C:4 12.84 -14.48 32 1 -1 34 2 -2 35 3 -2 36 4 -1 31 5 -2 31 6 -1 33 7 -1 37 8 -2 38 9 -1 39 10 -2 11 26 2 12 27 2 13 26 1 29 14 -1 30 15 -2 16 27 1 16 28 2 17 23 1 17 29 1 18 24 1 18 30 1 19 21 1 19 32 1 20 22 1 20 33 1 21 34 1 22 35 1 23 37 1 24 38 1 25 28 1 25 33 1 39 26 -1 27 36 1 28 32 1 29 31 1 30 39 1 31 36 1 32 37 1 33 34 1 34 38 1 35 38 1 35 39 1 36 37 1', '39 43 H 17.01 -8.21 H 15.41 -12.46 H 14.12 -14.68 H 19.00 -7.09 C 21.24 -7.51 C 21.06 -5.34 C 16.67 -10.79 C 19.00 -9.07 C 14.12 -10.79 C 13.70 -15.74 O 12.30 -17.08 O 21.82 -8.85 O 10.49 -15.74 O 20.02 -4.08 O 10.39 -14.42 C 19.80 -10.24 C 17.98 -5.44 C 11.60 -12.31 C 16.18 -9.07 C 16.67 -13.71 C 15.20 -10.12 C 15.41 -14.48 C 17.40 -6.72 C 12.84 -11.52 C 17.98 -11.72 C 11.89 -15.74 C 20.42 -8.96 C 18.38 -10.35 C 19.43 -5.34 C 11.60 -13.71 C 20.23 -6.51 C 17.60 -9.17 C 16.67 -12.24 C 15.41 -11.52 C 14.12 -13.71 C 19.62 -7.79 C 18.21 -7.90 C 14.12 -12.31 C 12.84 -14.48 32 1 -1 34 2 -2 35 3 -2 36 4 -1 31 5 -2 31 6 -1 33 7 -1 37 8 -2 38 9 -1 39 10 -2 11 26 2 12 27 2 13 26 1 29 14 -1 30 15 -2 16 27 1 16 28 2 17 23 1 17 29 1 18 24 1 18 30 1 19 21 1 19 32 1 20 22 1 20 33 1 21 34 1 22 35 1 23 37 1 24 38 1 25 28 1 25 33 1 39 26 -1 27 36 1 28 32 1 29 31 1 30 39 1 31 36 1 32 37 1 33 34 1 34 38 1 35 38 1 35 39 1 36 37 1', '39 43 H 17.01 -8.21 H 15.41 -12.46 H 14.12 -14.68 H 19.00 -7.09 C:22 21.24 -7.51 C:29 21.06 -5.34 C:20 16.67 -10.79 C:15 19.00 -9.07 C:14 14.12 -10.79 C:26 13.70 -15.74 O 12.30 -17.08 O 21.82 -8.85 O 10.49 -15.74 O 20.02 -4.08 O 10.39 -14.42 C:129 19.80 -10.24 C:26 17.98 -5.44 C:28 11.60 -12.31 C:27 16.18 -9.07 C:46 16.67 -13.71 C:26 15.20 -10.12 C:21 15.41 -14.48 C:32 17.40 -6.72 C:35 12.84 -11.52 C:56 17.98 -11.72 C:181 11.89 -15.74 C:201 20.42 -8.96 C:164 18.38 -10.35 C:76 19.43 -5.34 C:71 11.60 -13.71 C:38 20.23 -6.51 C:59 17.60 -9.17 C:38 16.67 -12.24 C:62 15.41 -11.52 C:50 14.12 -13.71 C:60 19.62 -7.79 C:45 18.21 -7.90 C:39 14.12 -12.31 C:49 12.84 -14.48 32 1 -1 34 2 -2 35 3 -2 36 4 -1 31 5 -2 31 6 -1 33 7 -1 37 8 -2 38 9 -1 39 10 -2 11 26 2 12 27 2 13 26 1 29 14 -1 30 15 -2 16 27 1 16 28 2 17 23 1 17 29 1 18 24 1 18 30 1 19 21 1 19 32 1 20 22 1 20 33 1 21 34 1 22 35 1 23 37 1 24 38 1 25 28 1 25 33 1 39 26 -1 27 36 1 28 32 1 29 31 1 30 39 1 31 36 1 32 37 1 33 34 1 34 38 1 35 38 1 35 39 1 36 37 1', 'C30H46O5', 486.35, 'P', 'np03_1328_6', 3173, '', '', '1', 1, NULL, NULL),
(12257, '', '16-Oxo-21β-hydroxyserrat-14-en-3α-yl acetate', '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]([CH3:23])([CH3:24])[C@H:3](O[C:3001]([CH3:3002])=O)[CH2:2][CH2:1][C@@:10]12[CH3:25])[CH2:27][C:14]3=[CH:15][C:16](=O)[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(C)=O)CC[C@@]12C)CC3=CC(=O)[C@@]5([H])[C@@](C)(C)[C@H](O)CC[C@]45C', '[H][C@:59]34[CH2:26][CH2:25][C@@:62]2([H])[C@@:38]([CH3:20])([CH2:45][CH2:19][C@@:50]1([H])[C@@:37]([CH3:28])([CH3:22])[C@H:78](O[C:170]([CH3:21])=O)[CH2:25][CH2:34][C@@:38]12[CH3:15])[CH2:56][C:164]3=[CH:129][C:201](=O)[C@@:59]5([H])[C@@:37]([CH3:28])([CH3:21])[C@H:77](O)[CH2:23][CH2:31][C@:44]45[CH3:16]', '40 44 H 18.24 -8.88 H 15.35 -15.35 H 16.64 -13.13 H 20.23 -7.76 C:3002 9.20 -15.11 C:30 22.29 -6.01 C:29 22.47 -8.18 C:23 14.93 -16.41 C:24 13.12 -16.41 C:26 17.90 -11.46 C:28 20.23 -9.74 C:25 15.35 -11.46 O 10.40 -13.00 O 23.05 -9.52 O 21.25 -4.75 C:15 21.03 -10.91 C:20 19.21 -6.11 C:2 12.83 -13.00 C:12 17.42 -9.74 C:7 17.90 -14.40 C:19 18.63 -7.39 C:1 14.07 -12.19 C:11 16.43 -10.79 C:6 16.64 -15.11 C:27 19.21 -12.39 O 11.62 -15.11 C:3001 10.40 -14.40 C:16 21.65 -9.63 C:14 19.61 -11.02 C:21 20.66 -6.01 C:3 12.83 -14.40 C:22 21.46 -7.18 C:4 14.07 -15.11 C:13 18.83 -9.84 C:8 17.90 -12.91 C:5 15.35 -14.40 C:9 16.64 -12.19 C:17 20.85 -8.46 C:18 19.44 -8.57 C:10 15.35 -13.00 34 1 -1 36 2 -2 37 3 -2 38 4 -1 5 27 1 32 6 -1 32 7 -2 33 8 -2 33 9 -1 35 10 -1 39 11 -2 40 12 -1 13 27 2 14 28 2 30 15 -1 16 28 1 16 29 2 17 21 1 17 30 1 18 22 1 18 31 1 19 23 1 19 34 1 20 24 1 20 35 1 21 39 1 22 40 1 23 37 1 24 36 1 25 29 1 25 35 1 26 27 1 31 26 -2 28 38 1 29 34 1 30 32 1 31 33 1 32 38 1 33 36 1 34 39 1 35 37 1 36 40 1 37 40 1 38 39 1', '40 44 H 18.24 -8.88 H 15.35 -15.35 H 16.64 -13.13 H 20.23 -7.76 C 9.20 -15.11 C 22.29 -6.01 C 22.47 -8.18 C 14.93 -16.41 C 13.12 -16.41 C 17.90 -11.46 C 20.23 -9.74 C 15.35 -11.46 O 10.40 -13.00 O 23.05 -9.52 O 21.25 -4.75 C 21.03 -10.91 C 19.21 -6.11 C 12.83 -13.00 C 17.42 -9.74 C 17.90 -14.40 C 18.63 -7.39 C 14.07 -12.19 C 16.43 -10.79 C 16.64 -15.11 C 19.21 -12.39 O 11.62 -15.11 C 10.40 -14.40 C 21.65 -9.63 C 19.61 -11.02 C 20.66 -6.01 C 12.83 -14.40 C 21.46 -7.18 C 14.07 -15.11 C 18.83 -9.84 C 17.90 -12.91 C 15.35 -14.40 C 16.64 -12.19 C 20.85 -8.46 C 19.44 -8.57 C 15.35 -13.00 34 1 -1 36 2 -2 37 3 -2 38 4 -1 5 27 1 32 6 -1 32 7 -2 33 8 -2 33 9 -1 35 10 -1 39 11 -2 40 12 -1 13 27 2 14 28 2 30 15 -1 16 28 1 16 29 2 17 21 1 17 30 1 18 22 1 18 31 1 19 23 1 19 34 1 20 24 1 20 35 1 21 39 1 22 40 1 23 37 1 24 36 1 25 29 1 25 35 1 26 27 1 31 26 -2 28 38 1 29 34 1 30 32 1 31 33 1 32 38 1 33 36 1 34 39 1 35 37 1 36 40 1 37 40 1 38 39 1', '40 44 H 18.24 -8.88 H 15.35 -15.35 H 16.64 -13.13 H 20.23 -7.76 C:21 9.20 -15.11 C:28 22.29 -6.01 C:21 22.47 -8.18 C:28 14.93 -16.41 C:22 13.12 -16.41 C:20 17.90 -11.46 C:16 20.23 -9.74 C:15 15.35 -11.46 O 10.40 -13.00 O 23.05 -9.52 O 21.25 -4.75 C:129 21.03 -10.91 C:23 19.21 -6.11 C:25 12.83 -13.00 C:26 17.42 -9.74 C:45 17.90 -14.40 C:31 18.63 -7.39 C:34 14.07 -12.19 C:25 16.43 -10.79 C:19 16.64 -15.11 C:56 19.21 -12.39 O 11.62 -15.11 C:170 10.40 -14.40 C:201 21.65 -9.63 C:164 19.61 -11.02 C:77 20.66 -6.01 C:78 12.83 -14.40 C:37 21.46 -7.18 C:37 14.07 -15.11 C:59 18.83 -9.84 C:38 17.90 -12.91 C:50 15.35 -14.40 C:62 16.64 -12.19 C:59 20.85 -8.46 C:44 19.44 -8.57 C:38 15.35 -13.00 34 1 -1 36 2 -2 37 3 -2 38 4 -1 5 27 1 32 6 -1 32 7 -2 33 8 -2 33 9 -1 35 10 -1 39 11 -2 40 12 -1 13 27 2 14 28 2 30 15 -1 16 28 1 16 29 2 17 21 1 17 30 1 18 22 1 18 31 1 19 23 1 19 34 1 20 24 1 20 35 1 21 39 1 22 40 1 23 37 1 24 36 1 25 29 1 25 35 1 26 27 1 31 26 -2 28 38 1 29 34 1 30 32 1 31 33 1 32 38 1 33 36 1 34 39 1 35 37 1 36 40 1 37 40 1 38 39 1', 'C32H50O4', 498.372, 'C', 'np03_1328_7', 3173, '', '', '1', 1, NULL, NULL),
(12258, '', '16-Oxo-3α-hydroxyserrat-14-en-21β-ol', '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)[CH2:2][CH2:1][C@@:10]12[CH3:25])[CH2:27][C:14]3=[CH:15][C:16](=O)[C@@:17]5([H])[C@:22]([CH3:29])([CH3:30])[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](O)CC[C@@]12C)CC3=CC(=O)[C@@]5([H])[C@](C)(C)[C@H](O)CC[C@]45C', '[H][C@:60]34[CH2:27][CH2:25][C@@:63]2([H])[C@@:38]([CH3:20])([CH2:45][CH2:19][C@@:49]1([H])[C@:39]([CH3:23])([CH3:29])[C@H:76](O)[CH2:27][CH2:34][C@@:38]12[CH3:16])[CH2:56][C:164]3=[CH:129][C:201](=O)[C@@:59]5([H])[C@:38]([CH3:22])([CH3:29])[C@H:75](O)[CH2:26][CH2:32][C@:45]45[CH3:15]', '37 41 H 17.01 -8.88 H 14.12 -15.35 H 15.41 -13.13 H 19.00 -7.76 C:24 11.89 -16.41 C:23 13.70 -16.41 C:29 21.24 -8.18 C:30 21.06 -6.01 C:26 16.67 -11.46 C:28 19.00 -9.74 C:25 14.12 -11.46 O 21.82 -9.52 O 10.39 -15.11 O 20.02 -4.75 C:15 19.80 -10.91 C:20 17.98 -6.11 C:2 11.60 -13.00 C:12 16.19 -9.74 C:7 16.67 -14.40 C:19 17.40 -7.39 C:1 12.84 -12.19 C:11 15.20 -10.79 C:6 15.41 -15.11 C:27 17.98 -12.39 C:16 20.42 -9.63 C:14 18.38 -11.02 C:3 11.60 -14.40 C:21 19.43 -6.01 C:4 12.84 -15.11 C:22 20.23 -7.18 C:13 17.60 -9.84 C:8 16.67 -12.91 C:5 14.12 -14.40 C:9 15.41 -12.19 C:17 19.62 -8.46 C:18 18.21 -8.57 C:10 14.12 -13.00 31 1 -1 33 2 -2 34 3 -2 35 4 -1 29 5 -1 29 6 -2 30 7 -2 30 8 -1 32 9 -1 36 10 -2 37 11 -1 12 25 2 27 13 -2 28 14 -1 15 25 1 15 26 2 16 20 1 16 28 1 17 21 1 17 27 1 18 22 1 18 31 1 19 23 1 19 32 1 20 36 1 21 37 1 22 34 1 23 33 1 24 26 1 24 32 1 25 35 1 26 31 1 27 29 1 28 30 1 29 33 1 30 35 1 31 36 1 32 34 1 33 37 1 34 37 1 35 36 1', '37 41 H 17.01 -8.88 H 14.12 -15.35 H 15.41 -13.13 H 19.00 -7.76 C 11.89 -16.41 C 13.70 -16.41 C 21.24 -8.18 C 21.06 -6.01 C 16.67 -11.46 C 19.00 -9.74 C 14.12 -11.46 O 21.82 -9.52 O 10.39 -15.11 O 20.02 -4.75 C 19.80 -10.91 C 17.98 -6.11 C 11.60 -13.00 C 16.19 -9.74 C 16.67 -14.40 C 17.40 -7.39 C 12.84 -12.19 C 15.20 -10.79 C 15.41 -15.11 C 17.98 -12.39 C 20.42 -9.63 C 18.38 -11.02 C 11.60 -14.40 C 19.43 -6.01 C 12.84 -15.11 C 20.23 -7.18 C 17.60 -9.84 C 16.67 -12.91 C 14.12 -14.40 C 15.41 -12.19 C 19.62 -8.46 C 18.21 -8.57 C 14.12 -13.00 31 1 -1 33 2 -2 34 3 -2 35 4 -1 29 5 -1 29 6 -2 30 7 -2 30 8 -1 32 9 -1 36 10 -2 37 11 -1 12 25 2 27 13 -2 28 14 -1 15 25 1 15 26 2 16 20 1 16 28 1 17 21 1 17 27 1 18 22 1 18 31 1 19 23 1 19 32 1 20 36 1 21 37 1 22 34 1 23 33 1 24 26 1 24 32 1 25 35 1 26 31 1 27 29 1 28 30 1 29 33 1 30 35 1 31 36 1 32 34 1 33 37 1 34 37 1 35 36 1', '37 41 H 17.01 -8.88 H 14.12 -15.35 H 15.41 -13.13 H 19.00 -7.76 C:23 11.89 -16.41 C:29 13.70 -16.41 C:22 21.24 -8.18 C:29 21.06 -6.01 C:20 16.67 -11.46 C:15 19.00 -9.74 C:16 14.12 -11.46 O 21.82 -9.52 O 10.39 -15.11 O 20.02 -4.75 C:129 19.80 -10.91 C:26 17.98 -6.11 C:27 11.60 -13.00 C:27 16.19 -9.74 C:45 16.67 -14.40 C:32 17.40 -7.39 C:34 12.84 -12.19 C:25 15.20 -10.79 C:19 15.41 -15.11 C:56 17.98 -12.39 C:201 20.42 -9.63 C:164 18.38 -11.02 C:76 11.60 -14.40 C:75 19.43 -6.01 C:39 12.84 -15.11 C:38 20.23 -7.18 C:60 17.60 -9.84 C:38 16.67 -12.91 C:49 14.12 -14.40 C:63 15.41 -12.19 C:59 19.62 -8.46 C:45 18.21 -8.57 C:38 14.12 -13.00 31 1 -1 33 2 -2 34 3 -2 35 4 -1 29 5 -1 29 6 -2 30 7 -2 30 8 -1 32 9 -1 36 10 -2 37 11 -1 12 25 2 27 13 -2 28 14 -1 15 25 1 15 26 2 16 20 1 16 28 1 17 21 1 17 27 1 18 22 1 18 31 1 19 23 1 19 32 1 20 36 1 21 37 1 22 34 1 23 33 1 24 26 1 24 32 1 25 35 1 26 31 1 27 29 1 28 30 1 29 33 1 30 35 1 31 36 1 32 34 1 33 37 1 34 37 1 35 36 1', 'C30H48O3', 456.351, 'C', 'np03_1328_8', 3173, '', '', '1', 1, NULL, NULL);
