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
(8420, '', '(2S,3 S,4R,5 R,7S,8S,9S,11E,13S,15R)-3,5,7,8,9,15-Hexahydroxyjatropha-6(17),11-dien-14-onebis(2-methylpropionate)(2-methylbutyrate)', 'Terpenoids', 'Diterpenoids', 'Jatrophanes', '[H][C@:4]12[C@@H:3](O)[C@@H:2]([CH3:16])[CH2:1][C@:15]1(O)[C:14](=O)[C@@H:13]([CH3:20])[CH:12]=[CH:11][C@:10]([CH3:19])([CH3:18])[C@H:9](O)[C@H:8](O[C:8001](=O)[CH2:8002][CH:8003]([CH3:8004])[CH3:8301])[C@@H:7](O[C:7001](=O)[CH:7002]([CH3:7201])[CH3:7003])[C:6](=[CH2:17])[C@@H:5]2O[C:5001](=O)[CH:5002]([CH3:5003])[CH3:5201]', '[H][C@]12[C@@H](O)[C@@H](C)C[C@]1(O)C(=O)[C@@H](C)C=C[C@](C)(C)[C@H](O)[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(=O)C(C)C', '[H][C@:50]12[C@@H:76](O)[C@@H:38]([CH3:15])[CH2:45][C@:89]1(O)[C:213](=O)[C@@H:44]([CH3:20])[CH:129]=[CH:138][C@:41]([CH3:23])([CH3:27])[C@H:82](O)[C@H:72](O[C:175](=O)[CH2:41][CH:9999]([CH3:17])[CH3:11])[C@@H:69](O[C:175](=O)[CH:34]([CH3:19])[CH3:19])[C:145](=[CH2:111])[C@@H:69]2O[C:176](=O)[CH:34]([CH3:19])[CH3:19]', '44 45 H 12.25 -10.44 C:17 15.59 -9.22 C:8004 21.82 -15.83 C:8301 22.13 -13.43 C:7201 13.98 -15.29 C:7003 16.05 -16.50 C:5003 10.73 -14.76 C:5201 13.18 -14.73 C:20 15.59 -5.78 C:16 8.98 -8.80 C:19 19.37 -7.96 C:18 19.76 -9.59 O 20.26 -12.00 O 17.54 -14.09 O 10.76 -12.39 O 13.03 -5.79 O 10.82 -11.33 O 19.64 -11.30 O 12.11 -6.76 C:12 16.05 -8.09 C:11 17.48 -8.09 C:8002 19.89 -14.36 C:1 11.26 -7.64 O 18.02 -12.87 O 15.50 -12.87 O 13.07 -11.85 C:8001 19.40 -13.09 C:6 15.03 -10.52 C:7001 16.14 -14.09 C:5001 11.95 -12.69 C:14 13.60 -7.07 C:8003 21.28 -14.54 C:7002 15.38 -15.27 C:5002 11.95 -14.06 C:13 15.03 -7.07 C:2 10.42 -8.80 C:3 11.26 -9.95 C:9 18.49 -10.52 C:7 16.05 -11.54 C:5 13.60 -10.52 C:8 17.48 -11.54 C:10 18.49 -9.10 C:4 12.62 -9.51 C:15 12.62 -8.09 43 1 -2 2 28 2 3 32 1 4 32 1 5 33 1 6 33 1 7 34 1 8 34 1 35 9 -1 36 10 -1 42 11 -1 42 12 -2 13 27 2 14 29 2 15 30 2 16 31 2 37 17 -1 38 18 -2 44 19 -1 20 21 2 20 35 1 21 42 1 22 27 1 22 32 1 23 36 1 23 44 1 24 27 1 41 24 -2 25 29 1 39 25 -1 26 30 1 40 26 -2 28 39 1 28 40 1 29 33 1 30 34 1 31 35 1 31 44 1 36 37 1 37 43 1 38 41 1 38 42 1 39 41 1 40 43 1 43 44 1', '44 45 H 12.25 -10.44 C 15.59 -9.22 C 21.82 -15.83 C 22.13 -13.43 C 13.98 -15.29 C 16.05 -16.50 C 10.73 -14.76 C 13.18 -14.73 C 15.59 -5.78 C 8.98 -8.80 C 19.37 -7.96 C 19.76 -9.59 O 20.26 -12.00 O 17.54 -14.09 O 10.76 -12.39 O 13.03 -5.79 O 10.82 -11.33 O 19.64 -11.30 O 12.11 -6.76 C 16.05 -8.09 C 17.48 -8.09 C 19.89 -14.36 C 11.26 -7.64 O 18.02 -12.87 O 15.50 -12.87 O 13.07 -11.85 C 19.40 -13.09 C 15.03 -10.52 C 16.14 -14.09 C 11.95 -12.69 C 13.60 -7.07 C 21.28 -14.54 C 15.38 -15.27 C 11.95 -14.06 C 15.03 -7.07 C 10.42 -8.80 C 11.26 -9.95 C 18.49 -10.52 C 16.05 -11.54 C 13.60 -10.52 C 17.48 -11.54 C 18.49 -9.10 C 12.62 -9.51 C 12.62 -8.09 43 1 -2 2 28 2 3 32 1 4 32 1 5 33 1 6 33 1 7 34 1 8 34 1 35 9 -1 36 10 -1 42 11 -1 42 12 -2 13 27 2 14 29 2 15 30 2 16 31 2 37 17 -1 38 18 -2 44 19 -1 20 21 2 20 35 1 21 42 1 22 27 1 22 32 1 23 36 1 23 44 1 24 27 1 41 24 -2 25 29 1 39 25 -1 26 30 1 40 26 -2 28 39 1 28 40 1 29 33 1 30 34 1 31 35 1 31 44 1 36 37 1 37 43 1 38 41 1 38 42 1 39 41 1 40 43 1 43 44 1', '44 45 H 12.25 -10.44 C:111 15.59 -9.22 C:17 21.82 -15.83 C:11 22.13 -13.43 C:19 13.98 -15.29 C:19 16.05 -16.50 C:19 10.73 -14.76 C:19 13.18 -14.73 C:20 15.59 -5.78 C:15 8.98 -8.80 C:23 19.37 -7.96 C:27 19.76 -9.59 O 20.26 -12.00 O 17.54 -14.09 O 10.76 -12.39 O 13.03 -5.79 O 10.82 -11.33 O 19.64 -11.30 O 12.11 -6.76 C:129 16.05 -8.09 C:138 17.48 -8.09 C:41 19.89 -14.36 C:45 11.26 -7.64 O 18.02 -12.87 O 15.50 -12.87 O 13.07 -11.85 C:175 19.40 -13.09 C:145 15.03 -10.52 C:175 16.14 -14.09 C:176 11.95 -12.69 C:213 13.60 -7.07 C 21.28 -14.54 C:34 15.38 -15.27 C:34 11.95 -14.06 C:44 15.03 -7.07 C:38 10.42 -8.80 C:76 11.26 -9.95 C:82 18.49 -10.52 C:69 16.05 -11.54 C:69 13.60 -10.52 C:72 17.48 -11.54 C:41 18.49 -9.10 C:50 12.62 -9.51 C:89 12.62 -8.09 43 1 -2 2 28 2 3 32 1 4 32 1 5 33 1 6 33 1 7 34 1 8 34 1 35 9 -1 36 10 -1 42 11 -1 42 12 -2 13 27 2 14 29 2 15 30 2 16 31 2 37 17 -1 38 18 -2 44 19 -1 20 21 2 20 35 1 21 42 1 22 27 1 22 32 1 23 36 1 23 44 1 24 27 1 41 24 -2 25 29 1 39 25 -1 26 30 1 40 26 -2 28 39 1 28 40 1 29 33 1 30 34 1 31 35 1 31 44 1 36 37 1 37 43 1 38 41 1 38 42 1 39 41 1 40 43 1 43 44 1', 'C33H52O10', 608.355, 'C', 'ph47_1621_4', 1453, '', '', '1', 36, NULL, NULL),
(8421, '', '(2S,3S,4R,5 R,7S,8S,9S, 11 E, 13S, 15R)-3,5,7,8,9,15-Hexahydroxyjatropha-6(17),11-dien-14-one-3-acetate7-(2-rnethylpropionate)-8-(2-methylbutyrate)', 'Terpenoids', 'Diterpenoids', 'Jatrophanes', '[H][C@@:4]12[C@@H:5](O)[C:6](=[CH2:17])[C@H:7](O[C:7001](=O)[CH:7002]([CH3:7201])[CH3:7003])[C@@H:8](O[C:8001](=O)[CH2:8002][CH:8003]([CH3:8301])[CH3:8004])[C@@H:9](O)[C@:10]([CH3:18])([CH3:19])[CH:11]=[CH:12][C@H:13]([CH3:20])[C:14](=O)[C@@:15]1(O)[CH2:1][C@H:2]([CH3:16])[C@@H:3]2O[C:3001]([CH3:3002])=O', '[H][C@@]12[C@@H](O)C(=C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)CC(C)C)[C@@H](O)[C@](C)(C)C=C[C@H](C)C(=O)[C@@]1(O)C[C@H](C)[C@@H]2OC(C)=O', '[H][C@@:51]12[C@@H:69](O)[C:145](=[CH2:112])[C@H:69](O[C:176](=O)[CH:41]([CH3:19])[CH3:19])[C@@H:72](O[C:175](=O)[CH2:27][CH:34]([CH3:9999])[CH3:12])[C@@H:82](O)[C@:41]([CH3:27])([CH3:23])[CH:138]=[CH:128][C@H:45]([CH3:20])[C:213](=O)[C@@:89]1(O)[CH2:45][C@H:38]([CH3:14])[C@@H:76]2O[C:170]([CH3:21])=O', '42 43 H 12.47 -10.45 C:17 15.79 -9.23 C:3002 9.23 -12.99 C:8301 22.29 -13.40 C:8004 21.99 -15.80 C:7201 14.19 -15.23 C:7003 16.22 -16.48 C:20 15.79 -5.81 C:16 9.21 -8.82 C:18 19.93 -9.60 C:19 19.54 -7.98 O 8.84 -10.51 O 20.43 -12.00 O 17.72 -14.08 O 13.24 -5.81 O 13.29 -11.85 O 19.81 -11.31 O 12.33 -6.78 C:12 16.25 -8.11 C:11 17.66 -8.11 C:8002 20.06 -14.35 C:1 11.48 -7.66 O 11.05 -11.34 O 18.20 -12.87 O 15.70 -12.87 C:3001 9.67 -11.63 C:8001 19.57 -13.09 C:6 15.23 -10.53 C:7001 16.33 -14.08 C:14 13.81 -7.09 C:8003 21.45 -14.52 C:7002 15.58 -15.25 C:13 15.23 -7.09 C:2 10.65 -8.82 C:5 13.81 -10.53 C:9 18.67 -10.53 C:7 16.25 -11.54 C:8 17.66 -11.54 C:3 11.48 -9.96 C:10 18.67 -9.11 C:4 12.84 -9.52 C:15 12.84 -8.11 41 1 -2 2 28 2 3 26 1 4 31 1 5 31 1 6 32 1 7 32 1 33 8 -1 34 9 -1 40 10 -2 40 11 -1 12 26 2 13 27 2 14 29 2 15 30 2 35 16 -2 36 17 -2 42 18 -1 19 20 2 19 33 1 20 40 1 21 27 1 21 31 1 22 34 1 22 42 1 23 26 1 39 23 -1 24 27 1 38 24 -2 25 29 1 37 25 -1 28 35 1 28 37 1 29 32 1 30 33 1 30 42 1 34 39 1 35 41 1 36 38 1 36 40 1 37 38 1 39 41 1 41 42 1', '42 43 H 12.47 -10.45 C 15.79 -9.23 C 9.23 -12.99 C 22.29 -13.40 C 21.99 -15.80 C 14.19 -15.23 C 16.22 -16.48 C 15.79 -5.81 C 9.21 -8.82 C 19.93 -9.60 C 19.54 -7.98 O 8.84 -10.51 O 20.43 -12.00 O 17.72 -14.08 O 13.24 -5.81 O 13.29 -11.85 O 19.81 -11.31 O 12.33 -6.78 C 16.25 -8.11 C 17.66 -8.11 C 20.06 -14.35 C 11.48 -7.66 O 11.05 -11.34 O 18.20 -12.87 O 15.70 -12.87 C 9.67 -11.63 C 19.57 -13.09 C 15.23 -10.53 C 16.33 -14.08 C 13.81 -7.09 C 21.45 -14.52 C 15.58 -15.25 C 15.23 -7.09 C 10.65 -8.82 C 13.81 -10.53 C 18.67 -10.53 C 16.25 -11.54 C 17.66 -11.54 C 11.48 -9.96 C 18.67 -9.11 C 12.84 -9.52 C 12.84 -8.11 41 1 -2 2 28 2 3 26 1 4 31 1 5 31 1 6 32 1 7 32 1 33 8 -1 34 9 -1 40 10 -2 40 11 -1 12 26 2 13 27 2 14 29 2 15 30 2 35 16 -2 36 17 -2 42 18 -1 19 20 2 19 33 1 20 40 1 21 27 1 21 31 1 22 34 1 22 42 1 23 26 1 39 23 -1 24 27 1 38 24 -2 25 29 1 37 25 -1 28 35 1 28 37 1 29 32 1 30 33 1 30 42 1 34 39 1 35 41 1 36 38 1 36 40 1 37 38 1 39 41 1 41 42 1', '42 43 H 12.47 -10.45 C:112 15.79 -9.23 C:21 9.23 -12.99 C 22.29 -13.40 C:12 21.99 -15.80 C:19 14.19 -15.23 C:19 16.22 -16.48 C:20 15.79 -5.81 C:14 9.21 -8.82 C:27 19.93 -9.60 C:23 19.54 -7.98 O 8.84 -10.51 O 20.43 -12.00 O 17.72 -14.08 O 13.24 -5.81 O 13.29 -11.85 O 19.81 -11.31 O 12.33 -6.78 C:128 16.25 -8.11 C:138 17.66 -8.11 C:27 20.06 -14.35 C:45 11.48 -7.66 O 11.05 -11.34 O 18.20 -12.87 O 15.70 -12.87 C:170 9.67 -11.63 C:175 19.57 -13.09 C:145 15.23 -10.53 C:176 16.33 -14.08 C:213 13.81 -7.09 C:34 21.45 -14.52 C:41 15.58 -15.25 C:45 15.23 -7.09 C:38 10.65 -8.82 C:69 13.81 -10.53 C:82 18.67 -10.53 C:69 16.25 -11.54 C:72 17.66 -11.54 C:76 11.48 -9.96 C:41 18.67 -9.11 C:51 12.84 -9.52 C:89 12.84 -8.11 41 1 -2 2 28 2 3 26 1 4 31 1 5 31 1 6 32 1 7 32 1 33 8 -1 34 9 -1 40 10 -2 40 11 -1 12 26 2 13 27 2 14 29 2 15 30 2 35 16 -2 36 17 -2 42 18 -1 19 20 2 19 33 1 20 40 1 21 27 1 21 31 1 22 34 1 22 42 1 23 26 1 39 23 -1 24 27 1 38 24 -2 25 29 1 37 25 -1 28 35 1 28 37 1 29 32 1 30 33 1 30 42 1 34 39 1 35 41 1 36 38 1 36 40 1 37 38 1 39 41 1 41 42 1', 'C31H48O10', 580.334, 'C', 'ph47_1621_5', 1453, '', '', '1', 36, NULL, NULL),
(8422, '', '(2S,3S,4R,5R,7S,8S,9S,11E,13S,14S,15R)-3,5,7,8,9,14,15-Hep tahydroxyjatropha-6(17),11-diene-5,7-bis(2-methylpropionate)-8-(2-methylbutyrate)-14-acetat', 'Terpenoids', 'Diterpenoids', 'Jatrophanes', '[H][C@:4]12[C@@H:3](O)[C@@H:2]([CH3:16])[CH2:1][C@:15]1(O)[C@H:14](O[C:14001]([CH3:14002])=O)[C@@H:13]([CH3:20])[CH:12]=[CH:11][C@:10]([CH3:19])([CH3:18])[C@H:9](O)[C@H:8](O[C:8001](=O)[CH2:8002][CH:8003]([CH3:8004])[CH3:8301])[C@@H:7](O[C:7001](=O)[CH:7002]([CH3:7003])[CH3:7201])[C:6](=[CH2:17])[C@@H:5]2O[C:5001](=O)[CH:5002]([CH3:5201])[CH3:5003]', '[H][C@]12[C@@H](O)[C@@H](C)C[C@]1(O)[C@H](OC(C)=O)[C@@H](C)C=C[C@](C)(C)[C@H](O)[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(=O)C(C)C', '[H][C@:47]12[C@@H:77](O)[C@@H:36]([CH3:15])[CH2:45][C@:84]1(O)[C@H:81](O[C:171]([CH3:21])=O)[C@@H:37]([CH3:24])[CH:130]=[CH:135][C@:41]([CH3:24])([CH3:26])[C@H:81](O)[C@H:72](O[C:174](=O)[CH2:27][CH:41]([CH3:16])[CH3:12])[C@@H:69](O[C:175](=O)[CH:34]([CH3:19])[CH3:19])[C:145](=[CH2:109])[C@@H:71]2O[C:176](=O)[CH:34]([CH3:19])[CH3:19]', '47 48 H 12.24 -11.66 C:17 15.59 -10.44 C:14002 13.29 -4.60 C:8004 21.80 -17.05 C:8301 22.11 -14.65 C:7003 16.05 -17.71 C:7201 13.97 -16.53 C:5201 13.17 -15.96 C:5003 10.72 -15.98 C:20 15.59 -7.00 C:16 8.97 -10.02 C:19 19.35 -9.18 C:18 19.74 -10.81 O 15.26 -5.87 O 20.24 -13.22 O 17.53 -15.31 O 10.75 -13.61 O 10.81 -12.55 O 19.62 -12.52 O 12.10 -7.98 C:12 16.05 -9.31 C:11 17.47 -9.31 C:8002 19.87 -15.58 C:1 11.25 -8.86 O 13.03 -7.01 O 18.00 -14.09 O 15.50 -14.09 O 13.06 -13.07 C:14001 13.86 -5.88 C:8001 19.38 -14.31 C:6 15.03 -11.74 C:7001 16.14 -15.31 C:5001 11.94 -13.91 C:8003 21.26 -15.76 C:7002 15.38 -16.49 C:5002 11.94 -15.28 C:13 15.03 -8.29 C:2 10.41 -10.02 C:3 11.25 -11.17 C:9 18.47 -11.74 C:7 16.05 -12.76 C:5 13.59 -11.74 C:8 17.47 -12.76 C:14 13.59 -8.29 C:10 18.47 -10.32 C:4 12.61 -10.73 C:15 12.61 -9.31 46 1 -2 2 31 2 3 29 1 4 34 1 5 34 1 6 35 1 7 35 1 8 36 1 9 36 1 37 10 -1 38 11 -1 45 12 -1 45 13 -2 14 29 2 15 30 2 16 32 2 17 33 2 39 18 -1 40 19 -2 47 20 -1 21 22 2 21 37 1 22 45 1 23 30 1 23 34 1 24 38 1 24 47 1 25 29 1 44 25 -2 26 30 1 43 26 -2 27 32 1 41 27 -1 28 33 1 42 28 -2 31 41 1 31 42 1 32 35 1 33 36 1 37 44 1 38 39 1 39 46 1 40 43 1 40 45 1 41 43 1 42 46 1 44 47 1 46 47 1', '47 48 H 12.24 -11.66 C 15.59 -10.44 C 13.29 -4.60 C 21.80 -17.05 C 22.11 -14.65 C 16.05 -17.71 C 13.97 -16.53 C 13.17 -15.96 C 10.72 -15.98 C 15.59 -7.00 C 8.97 -10.02 C 19.35 -9.18 C 19.74 -10.81 O 15.26 -5.87 O 20.24 -13.22 O 17.53 -15.31 O 10.75 -13.61 O 10.81 -12.55 O 19.62 -12.52 O 12.10 -7.98 C 16.05 -9.31 C 17.47 -9.31 C 19.87 -15.58 C 11.25 -8.86 O 13.03 -7.01 O 18.00 -14.09 O 15.50 -14.09 O 13.06 -13.07 C 13.86 -5.88 C 19.38 -14.31 C 15.03 -11.74 C 16.14 -15.31 C 11.94 -13.91 C 21.26 -15.76 C 15.38 -16.49 C 11.94 -15.28 C 15.03 -8.29 C 10.41 -10.02 C 11.25 -11.17 C 18.47 -11.74 C 16.05 -12.76 C 13.59 -11.74 C 17.47 -12.76 C 13.59 -8.29 C 18.47 -10.32 C 12.61 -10.73 C 12.61 -9.31 46 1 -2 2 31 2 3 29 1 4 34 1 5 34 1 6 35 1 7 35 1 8 36 1 9 36 1 37 10 -1 38 11 -1 45 12 -1 45 13 -2 14 29 2 15 30 2 16 32 2 17 33 2 39 18 -1 40 19 -2 47 20 -1 21 22 2 21 37 1 22 45 1 23 30 1 23 34 1 24 38 1 24 47 1 25 29 1 44 25 -2 26 30 1 43 26 -2 27 32 1 41 27 -1 28 33 1 42 28 -2 31 41 1 31 42 1 32 35 1 33 36 1 37 44 1 38 39 1 39 46 1 40 43 1 40 45 1 41 43 1 42 46 1 44 47 1 46 47 1', '47 48 H 12.24 -11.66 C:109 15.59 -10.44 C:21 13.29 -4.60 C:16 21.80 -17.05 C:12 22.11 -14.65 C:19 16.05 -17.71 C:19 13.97 -16.53 C:19 13.17 -15.96 C:19 10.72 -15.98 C:24 15.59 -7.00 C:15 8.97 -10.02 C:24 19.35 -9.18 C:26 19.74 -10.81 O 15.26 -5.87 O 20.24 -13.22 O 17.53 -15.31 O 10.75 -13.61 O 10.81 -12.55 O 19.62 -12.52 O 12.10 -7.98 C:130 16.05 -9.31 C:135 17.47 -9.31 C:27 19.87 -15.58 C:45 11.25 -8.86 O 13.03 -7.01 O 18.00 -14.09 O 15.50 -14.09 O 13.06 -13.07 C:171 13.86 -5.88 C:174 19.38 -14.31 C:145 15.03 -11.74 C:175 16.14 -15.31 C:176 11.94 -13.91 C:41 21.26 -15.76 C:34 15.38 -16.49 C:34 11.94 -15.28 C:37 15.03 -8.29 C:36 10.41 -10.02 C:77 11.25 -11.17 C:81 18.47 -11.74 C:69 16.05 -12.76 C:71 13.59 -11.74 C:72 17.47 -12.76 C:81 13.59 -8.29 C:41 18.47 -10.32 C:47 12.61 -10.73 C:84 12.61 -9.31 46 1 -2 2 31 2 3 29 1 4 34 1 5 34 1 6 35 1 7 35 1 8 36 1 9 36 1 37 10 -1 38 11 -1 45 12 -1 45 13 -2 14 29 2 15 30 2 16 32 2 17 33 2 39 18 -1 40 19 -2 47 20 -1 21 22 2 21 37 1 22 45 1 23 30 1 23 34 1 24 38 1 24 47 1 25 29 1 44 25 -2 26 30 1 43 26 -2 27 32 1 41 27 -1 28 33 1 42 28 -2 31 41 1 31 42 1 32 35 1 33 36 1 37 44 1 38 39 1 39 46 1 40 43 1 40 45 1 41 43 1 42 46 1 44 47 1 46 47 1', 'C35H56O11', 652.376, 'C', 'ph47_1621_6', 1453, '', '', '1', 36, NULL, NULL),
(8423, '', '(2S,3S,4R,5R,7S,8S,9S,11E,13S,14S,15R)-3,5,7,8,9,14,15-Heptahydroxyjatropha-6(17),11-diene7-(2-methylpropionate)-5,8-bis(2-methylbutyrate)-14-acetate', 'Terpenoids', 'Diterpenoids', 'Jatrophanes', '[H][C@:4]12[C@@H:3](O)[C@@H:2]([CH3:16])[CH2:1][C@:15]1(O)[C@H:14](O[C:14001]([CH3:14002])=O)[C@@H:13]([CH3:20])[CH:12]=[CH:11][C@@:10]([CH3:18])([CH3:19])[C@H:9](O)[C@H:8](O[C:8001](=O)[CH2:8002][CH:8003]([CH3:8301])[CH3:8004])[C@@H:7](O[C:7001](=O)[CH:7002]([CH3:7201])[CH3:7003])[C:6](=[CH2:17])[C@@H:5]2O[C:5001](=O)[CH2:5002][CH:5003]([CH3:5301])[CH3:5004]', '[H][C@]12[C@@H](O)[C@@H](C)C[C@]1(O)[C@H](OC(C)=O)[C@@H](C)C=C[C@@](C)(C)[C@H](O)[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(=O)CC(C)C', '[H][C@:47]12[C@@H:77](O)[C@@H:36]([CH3:15])[CH2:45][C@:84]1(O)[C@H:81](O[C:171]([CH3:21])=O)[C@@H:37]([CH3:24])[CH:130]=[CH:134][C@@:41]([CH3:26])([CH3:24])[C@H:81](O)[C@H:72](O[C:175](=O)[CH2:27][CH:41]([CH3:12])[CH3:17])[C@@H:69](O[C:174](=O)[CH:34]([CH3:19])[CH3:19])[C:145](=[CH2:109])[C@@H:71]2O[C:175](=O)[CH2:41][CH:27]([CH3:11])[CH3:16]', '48 49 H 12.25 -11.67 C:17 15.60 -10.45 C:14002 13.30 -4.61 C:5301 9.52 -15.29 C:5004 10.73 -17.39 C:8301 22.13 -14.66 C:8004 21.82 -17.06 C:7201 13.98 -16.54 C:7003 16.06 -17.73 C:20 15.60 -7.01 C:16 8.98 -10.03 C:18 19.76 -10.82 C:19 19.37 -9.19 O 15.27 -5.88 O 10.76 -13.62 O 20.26 -13.23 O 17.54 -15.32 O 10.82 -12.56 O 19.64 -12.53 O 12.11 -7.99 C:12 16.06 -9.32 C:11 17.48 -9.32 C:5002 11.95 -15.29 C:8002 19.89 -15.59 C:1 11.26 -8.87 O 13.07 -13.08 O 13.04 -7.02 O 18.02 -14.10 O 15.51 -14.10 C:14001 13.87 -5.89 C:5001 11.95 -13.92 C:8001 19.40 -14.32 C:6 15.04 -11.75 C:7001 16.15 -15.32 C:5003 10.73 -15.99 C:8003 21.28 -15.77 C:7002 15.39 -16.50 C:13 15.04 -8.30 C:2 10.42 -10.03 C:3 11.26 -11.18 C:9 18.49 -11.75 C:7 16.06 -12.77 C:5 13.60 -11.75 C:8 17.48 -12.77 C:14 13.60 -8.30 C:10 18.49 -10.33 C:4 12.62 -10.74 C:15 12.62 -9.32 47 1 -2 2 33 2 3 30 1 4 35 1 5 35 1 6 36 1 7 36 1 8 37 1 9 37 1 38 10 -1 39 11 -1 46 12 -2 46 13 -1 14 30 2 15 31 2 16 32 2 17 34 2 40 18 -1 41 19 -2 48 20 -1 21 22 2 21 38 1 22 46 1 23 31 1 23 35 1 24 32 1 24 36 1 25 39 1 25 48 1 26 31 1 43 26 -2 27 30 1 45 27 -2 28 32 1 44 28 -2 29 34 1 42 29 -1 33 42 1 33 43 1 34 37 1 38 45 1 39 40 1 40 47 1 41 44 1 41 46 1 42 44 1 43 47 1 45 48 1 47 48 1', '48 49 H 12.25 -11.67 C 15.60 -10.45 C 13.30 -4.61 C 9.52 -15.29 C 10.73 -17.39 C 22.13 -14.66 C 21.82 -17.06 C 13.98 -16.54 C 16.06 -17.73 C 15.60 -7.01 C 8.98 -10.03 C 19.76 -10.82 C 19.37 -9.19 O 15.27 -5.88 O 10.76 -13.62 O 20.26 -13.23 O 17.54 -15.32 O 10.82 -12.56 O 19.64 -12.53 O 12.11 -7.99 C 16.06 -9.32 C 17.48 -9.32 C 11.95 -15.29 C 19.89 -15.59 C 11.26 -8.87 O 13.07 -13.08 O 13.04 -7.02 O 18.02 -14.10 O 15.51 -14.10 C 13.87 -5.89 C 11.95 -13.92 C 19.40 -14.32 C 15.04 -11.75 C 16.15 -15.32 C 10.73 -15.99 C 21.28 -15.77 C 15.39 -16.50 C 15.04 -8.30 C 10.42 -10.03 C 11.26 -11.18 C 18.49 -11.75 C 16.06 -12.77 C 13.60 -11.75 C 17.48 -12.77 C 13.60 -8.30 C 18.49 -10.33 C 12.62 -10.74 C 12.62 -9.32 47 1 -2 2 33 2 3 30 1 4 35 1 5 35 1 6 36 1 7 36 1 8 37 1 9 37 1 38 10 -1 39 11 -1 46 12 -2 46 13 -1 14 30 2 15 31 2 16 32 2 17 34 2 40 18 -1 41 19 -2 48 20 -1 21 22 2 21 38 1 22 46 1 23 31 1 23 35 1 24 32 1 24 36 1 25 39 1 25 48 1 26 31 1 43 26 -2 27 30 1 45 27 -2 28 32 1 44 28 -2 29 34 1 42 29 -1 33 42 1 33 43 1 34 37 1 38 45 1 39 40 1 40 47 1 41 44 1 41 46 1 42 44 1 43 47 1 45 48 1 47 48 1', '48 49 H 12.25 -11.67 C:109 15.60 -10.45 C:21 13.30 -4.61 C:11 9.52 -15.29 C:16 10.73 -17.39 C:12 22.13 -14.66 C:17 21.82 -17.06 C:19 13.98 -16.54 C:19 16.06 -17.73 C:24 15.60 -7.01 C:15 8.98 -10.03 C:26 19.76 -10.82 C:24 19.37 -9.19 O 15.27 -5.88 O 10.76 -13.62 O 20.26 -13.23 O 17.54 -15.32 O 10.82 -12.56 O 19.64 -12.53 O 12.11 -7.99 C:130 16.06 -9.32 C:134 17.48 -9.32 C:41 11.95 -15.29 C:27 19.89 -15.59 C:45 11.26 -8.87 O 13.07 -13.08 O 13.04 -7.02 O 18.02 -14.10 O 15.51 -14.10 C:171 13.87 -5.89 C:175 11.95 -13.92 C:175 19.40 -14.32 C:145 15.04 -11.75 C:174 16.15 -15.32 C:27 10.73 -15.99 C:41 21.28 -15.77 C:34 15.39 -16.50 C:37 15.04 -8.30 C:36 10.42 -10.03 C:77 11.26 -11.18 C:81 18.49 -11.75 C:69 16.06 -12.77 C:71 13.60 -11.75 C:72 17.48 -12.77 C:81 13.60 -8.30 C:41 18.49 -10.33 C:47 12.62 -10.74 C:84 12.62 -9.32 47 1 -2 2 33 2 3 30 1 4 35 1 5 35 1 6 36 1 7 36 1 8 37 1 9 37 1 38 10 -1 39 11 -1 46 12 -2 46 13 -1 14 30 2 15 31 2 16 32 2 17 34 2 40 18 -1 41 19 -2 48 20 -1 21 22 2 21 38 1 22 46 1 23 31 1 23 35 1 24 32 1 24 36 1 25 39 1 25 48 1 26 31 1 43 26 -2 27 30 1 45 27 -2 28 32 1 44 28 -2 29 34 1 42 29 -1 33 42 1 33 43 1 34 37 1 38 45 1 39 40 1 40 47 1 41 44 1 41 46 1 42 44 1 43 47 1 45 48 1 47 48 1', 'C36H58O11', 666.387, 'C', 'ph47_1621_7', 1453, '', '', '1', 36, NULL, NULL),
(8424, '', '(2R,3 R,4R,5 R,7S,8S,9S,11E,13S,15R)-2,3,5,7,8,9,15-Hep tahydroxyjatropha-6(17),11-diene-14-one-2,3,8,9-tetraacetate-5,7-bis(2-methylpropionate)', 'Terpenoids', 'Diterpenoids', 'Jatrophanes', '[H][C@@:4]12[C@@H:5](O[C:5001](=O)[CH:5002]([CH3:5201])[CH3:5003])[C:6](=[CH2:17])[C@H:7](O[C:7001](=O)[CH:7002]([CH3:7201])[CH3:7003])[C@@H:8](O[C:8001]([CH3:8002])=O)[C@@H:9](O[C:9001]([CH3:9002])=O)[C@:10]([CH3:18])([CH3:19])[CH:11]=[CH:12][C@H:13]([CH3:20])[C:14](=O)[C@@:15]1(O)[CH2:1][C@@:2]([CH3:16])(O[C:2001]([CH3:2002])=O)[C@@H:3]2O[C:3001]([CH3:3002])=O', '[H][C@@]12[C@@H](OC(=O)C(C)C)C(=C)[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@](C)(C)C=C[C@H](C)C(=O)[C@@]1(O)C[C@@](C)(OC(C)=O)[C@@H]2OC(C)=O', '[H][C@@:47]12[C@@H:67](O[C:176](=O)[CH:34]([CH3:19])[CH3:19])[C:145](=[CH2:112])[C@H:67](O[C:175](=O)[CH:34]([CH3:18])[CH3:19])[C@@H:71](O[C:170]([CH3:21])=O)[C@@H:81](O[C:169]([CH3:22])=O)[C@:41]([CH3:26])([CH3:23])[CH:138]=[CH:129][C@H:44]([CH3:20])[C:212](=O)[C@@:87]1(O)[CH2:51][C@@:89]([CH3:20])(O[C:170]([CH3:21])=O)[C@@H:77]2O[C:170]([CH3:21])=O', '51 52 H 13.44 -10.44 C:17 16.78 -9.22 C:8002 21.07 -14.36 C:9002 23.18 -11.70 C:3002 10.18 -12.99 C:2002 7.95 -9.55 C:7201 15.17 -15.28 C:7003 17.20 -16.52 C:5201 14.36 -14.74 C:5003 11.93 -14.76 C:20 16.78 -5.78 C:18 20.94 -9.59 C:19 20.55 -7.96 C:16 10.48 -7.96 O 21.43 -12.00 O 22.55 -9.44 O 9.79 -10.50 O 9.24 -7.59 O 18.72 -14.09 O 11.95 -12.39 O 14.22 -5.79 O 13.30 -6.76 C:12 17.24 -8.09 C:11 18.66 -8.09 C:1 12.45 -7.64 O 19.20 -12.87 O 16.69 -12.87 O 20.82 -11.30 O 14.26 -11.85 O 12.01 -11.33 O 10.48 -9.63 C:8001 20.58 -13.09 C:9001 22.11 -10.82 C:3001 10.63 -11.63 C:2001 9.23 -8.99 C:6 16.22 -10.52 C:7001 17.33 -14.09 C:5001 13.14 -12.69 C:14 14.79 -7.07 C:7002 16.57 -15.27 C:5002 13.14 -14.06 C:13 16.22 -7.07 C:7 17.24 -11.54 C:5 14.79 -10.52 C:8 18.66 -11.54 C:9 19.67 -10.52 C:3 12.45 -9.95 C:10 19.67 -9.10 C:2 11.61 -8.80 C:4 13.81 -9.51 C:15 13.81 -8.09 50 1 -2 2 36 2 3 32 1 4 33 1 5 34 1 6 35 1 7 40 1 8 40 1 9 41 1 10 41 1 42 11 -1 48 12 -2 48 13 -1 49 14 -1 15 32 2 16 33 2 17 34 2 18 35 2 19 37 2 20 38 2 21 39 2 51 22 -1 23 24 2 23 42 1 24 48 1 25 49 1 25 51 1 26 32 1 45 26 -2 27 37 1 43 27 -1 28 33 1 46 28 -2 29 38 1 44 29 -2 30 34 1 47 30 -1 31 35 1 49 31 -2 36 43 1 36 44 1 37 40 1 38 41 1 39 42 1 39 51 1 43 45 1 44 50 1 45 46 1 46 48 1 47 49 1 47 50 1 50 51 1', '51 52 H 13.44 -10.44 C 16.78 -9.22 C 21.07 -14.36 C 23.18 -11.70 C 10.18 -12.99 C 7.95 -9.55 C 15.17 -15.28 C 17.20 -16.52 C 14.36 -14.74 C 11.93 -14.76 C 16.78 -5.78 C 20.94 -9.59 C 20.55 -7.96 C 10.48 -7.96 O 21.43 -12.00 O 22.55 -9.44 O 9.79 -10.50 O 9.24 -7.59 O 18.72 -14.09 O 11.95 -12.39 O 14.22 -5.79 O 13.30 -6.76 C 17.24 -8.09 C 18.66 -8.09 C 12.45 -7.64 O 19.20 -12.87 O 16.69 -12.87 O 20.82 -11.30 O 14.26 -11.85 O 12.01 -11.33 O 10.48 -9.63 C 20.58 -13.09 C 22.11 -10.82 C 10.63 -11.63 C 9.23 -8.99 C 16.22 -10.52 C 17.33 -14.09 C 13.14 -12.69 C 14.79 -7.07 C 16.57 -15.27 C 13.14 -14.06 C 16.22 -7.07 C 17.24 -11.54 C 14.79 -10.52 C 18.66 -11.54 C 19.67 -10.52 C 12.45 -9.95 C 19.67 -9.10 C 11.61 -8.80 C 13.81 -9.51 C 13.81 -8.09 50 1 -2 2 36 2 3 32 1 4 33 1 5 34 1 6 35 1 7 40 1 8 40 1 9 41 1 10 41 1 42 11 -1 48 12 -2 48 13 -1 49 14 -1 15 32 2 16 33 2 17 34 2 18 35 2 19 37 2 20 38 2 21 39 2 51 22 -1 23 24 2 23 42 1 24 48 1 25 49 1 25 51 1 26 32 1 45 26 -2 27 37 1 43 27 -1 28 33 1 46 28 -2 29 38 1 44 29 -2 30 34 1 47 30 -1 31 35 1 49 31 -2 36 43 1 36 44 1 37 40 1 38 41 1 39 42 1 39 51 1 43 45 1 44 50 1 45 46 1 46 48 1 47 49 1 47 50 1 50 51 1', '51 52 H 13.44 -10.44 C:112 16.78 -9.22 C:21 21.07 -14.36 C:22 23.18 -11.70 C:21 10.18 -12.99 C:21 7.95 -9.55 C:18 15.17 -15.28 C:19 17.20 -16.52 C:19 14.36 -14.74 C:19 11.93 -14.76 C:20 16.78 -5.78 C:26 20.94 -9.59 C:23 20.55 -7.96 C:20 10.48 -7.96 O 21.43 -12.00 O 22.55 -9.44 O 9.79 -10.50 O 9.24 -7.59 O 18.72 -14.09 O 11.95 -12.39 O 14.22 -5.79 O 13.30 -6.76 C:129 17.24 -8.09 C:138 18.66 -8.09 C:51 12.45 -7.64 O 19.20 -12.87 O 16.69 -12.87 O 20.82 -11.30 O 14.26 -11.85 O 12.01 -11.33 O 10.48 -9.63 C:170 20.58 -13.09 C:169 22.11 -10.82 C:170 10.63 -11.63 C:170 9.23 -8.99 C:145 16.22 -10.52 C:175 17.33 -14.09 C:176 13.14 -12.69 C:212 14.79 -7.07 C:34 16.57 -15.27 C:34 13.14 -14.06 C:44 16.22 -7.07 C:67 17.24 -11.54 C:67 14.79 -10.52 C:71 18.66 -11.54 C:81 19.67 -10.52 C:77 12.45 -9.95 C:41 19.67 -9.10 C:89 11.61 -8.80 C:47 13.81 -9.51 C:87 13.81 -8.09 50 1 -2 2 36 2 3 32 1 4 33 1 5 34 1 6 35 1 7 40 1 8 40 1 9 41 1 10 41 1 42 11 -1 48 12 -2 48 13 -1 49 14 -1 15 32 2 16 33 2 17 34 2 18 35 2 19 37 2 20 38 2 21 39 2 51 22 -1 23 24 2 23 42 1 24 48 1 25 49 1 25 51 1 26 32 1 45 26 -2 27 37 1 43 27 -1 28 33 1 46 28 -2 29 38 1 44 29 -2 30 34 1 47 30 -1 31 35 1 49 31 -2 36 43 1 36 44 1 37 40 1 38 41 1 39 42 1 39 51 1 43 45 1 44 50 1 45 46 1 46 48 1 47 49 1 47 50 1 50 51 1', 'C36H52O14', 708.385, 'C', 'ph47_1621_8', 1453, '', '', '1', 36, NULL, NULL),
(8425, '', '(2R,3 R,4R,5R,7S,8S,9S,11E,13S,15R)-2,3,5,7,8,9,15-Heptahydroxyjatropha-6(17),11-diene-14-one-2,3,8,9-tetraacetate-5-benzoate-7-(2-methylpropionate)', 'Terpenoids', 'Diterpenoids', 'Jatrophanes', '[H][C@@:4]23[C@@H:5](O[C:5001](=O)[c:5002]1[cH:5003][cH:5004][cH:5005][cH:5006][cH:5007]1)[C:6](=[CH2:17])[C@H:7](O[C:7001](=O)[CH:7002]([CH3:7201])[CH3:7003])[C@@H:8](O[C:8001]([CH3:8002])=O)[C@@H:9](O[C:9001]([CH3:9002])=O)[C@:10]([CH3:18])([CH3:19])[CH:11]=[CH:12][C@H:13]([CH3:20])[C:14](=O)[C@@:15]2(O)[CH2:1][C@@:2]([CH3:16])(O[C:2001]([CH3:2002])=O)[C@@H:3]3O[C:3001]([CH3:3002])=O', '[H][C@@]23[C@@H](OC(=O)c1ccccc1)C(=C)[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@](C)(C)C=C[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@@H]3OC(C)=O', '[H][C@@:48]23[C@@H:69](O[C:165](=O)[c:133]1[cH:130][cH:128][cH:130][cH:128][cH:130]1)[C:144](=[CH2:113])[C@H:67](O[C:175](=O)[CH:34]([CH3:18])[CH3:19])[C@@H:71](O[C:170]([CH3:22])=O)[C@@H:80](O[C:170]([CH3:21])=O)[C@:41]([CH3:26])([CH3:23])[CH:138]=[CH:130][C@H:44]([CH3:20])[C:212](=O)[C@@:88]2(O)[CH2:51][C@@:89]([CH3:21])(O[C:170]([CH3:21])=O)[C@@H:78]3O[C:170]([CH3:21])=O', '54 56 H 13.42 -10.25 C:17 16.78 -9.03 C:8002 21.08 -14.17 C:9002 23.18 -11.51 C:3002 10.15 -12.80 C:2002 7.91 -9.36 C:7201 15.18 -15.11 C:7003 17.20 -16.35 C:20 16.78 -5.57 C:18 20.95 -9.40 C:19 20.59 -7.76 C:16 10.45 -7.76 O 21.45 -11.81 O 22.57 -9.25 O 9.76 -10.31 O 9.20 -7.39 O 12.26 -11.99 O 18.74 -13.90 O 14.25 -5.58 O 13.28 -6.55 C:12 17.20 -7.89 C:11 18.68 -7.89 C:5005 13.14 -16.70 C:5004 14.37 -16.00 C:5006 11.93 -16.00 C:5003 14.37 -14.60 C:5007 11.93 -14.60 C:1 12.43 -7.44 O 19.21 -12.68 O 20.83 -11.11 O 11.93 -11.14 O 16.69 -12.68 O 14.25 -11.66 O 10.45 -9.44 C:8001 20.59 -12.90 C:9001 22.13 -10.63 C:3001 10.60 -11.44 C:2001 9.20 -8.80 C:6 16.22 -10.33 C:5001 13.14 -12.50 C:7001 17.33 -13.90 C:14 14.78 -6.86 C:5002 13.14 -13.90 C:7002 16.57 -15.10 C:13 16.22 -6.86 C:7 17.20 -11.35 C:5 14.78 -10.33 C:8 18.68 -11.35 C:9 19.69 -10.33 C:3 12.43 -9.76 C:10 19.69 -8.91 C:2 11.58 -8.61 C:4 13.80 -9.32 C:15 13.80 -7.89 53 1 -2 2 39 2 3 35 1 4 36 1 5 37 1 6 38 1 7 44 1 8 44 1 45 9 -1 51 10 -2 51 11 -1 52 12 -1 13 35 2 14 36 2 15 37 2 16 38 2 17 40 2 18 41 2 19 42 2 54 20 -1 21 22 2 21 45 1 22 51 1 23 24 2 23 25 1 24 26 1 25 27 2 26 43 2 27 43 1 28 52 1 28 54 1 29 35 1 48 29 -2 30 36 1 49 30 -2 31 37 1 50 31 -1 32 41 1 46 32 -1 33 40 1 47 33 -2 34 38 1 52 34 -2 39 46 1 39 47 1 40 43 1 41 44 1 42 45 1 42 54 1 46 48 1 47 53 1 48 49 1 49 51 1 50 52 1 50 53 1 53 54 1', '54 56 H 13.42 -10.25 C 16.78 -9.03 C 21.08 -14.17 C 23.18 -11.51 C 10.15 -12.80 C 7.91 -9.36 C 15.18 -15.11 C 17.20 -16.35 C 16.78 -5.57 C 20.95 -9.40 C 20.59 -7.76 C 10.45 -7.76 O 21.45 -11.81 O 22.57 -9.25 O 9.76 -10.31 O 9.20 -7.39 O 12.26 -11.99 O 18.74 -13.90 O 14.25 -5.58 O 13.28 -6.55 C 17.20 -7.89 C 18.68 -7.89 C 13.14 -16.70 C 14.37 -16.00 C 11.93 -16.00 C 14.37 -14.60 C 11.93 -14.60 C 12.43 -7.44 O 19.21 -12.68 O 20.83 -11.11 O 11.93 -11.14 O 16.69 -12.68 O 14.25 -11.66 O 10.45 -9.44 C 20.59 -12.90 C 22.13 -10.63 C 10.60 -11.44 C 9.20 -8.80 C 16.22 -10.33 C 13.14 -12.50 C 17.33 -13.90 C 14.78 -6.86 C 13.14 -13.90 C 16.57 -15.10 C 16.22 -6.86 C 17.20 -11.35 C 14.78 -10.33 C 18.68 -11.35 C 19.69 -10.33 C 12.43 -9.76 C 19.69 -8.91 C 11.58 -8.61 C 13.80 -9.32 C 13.80 -7.89 53 1 -2 2 39 2 3 35 1 4 36 1 5 37 1 6 38 1 7 44 1 8 44 1 45 9 -1 51 10 -2 51 11 -1 52 12 -1 13 35 2 14 36 2 15 37 2 16 38 2 17 40 2 18 41 2 19 42 2 54 20 -1 21 22 2 21 45 1 22 51 1 23 24 2 23 25 1 24 26 1 25 27 2 26 43 2 27 43 1 28 52 1 28 54 1 29 35 1 48 29 -2 30 36 1 49 30 -2 31 37 1 50 31 -1 32 41 1 46 32 -1 33 40 1 47 33 -2 34 38 1 52 34 -2 39 46 1 39 47 1 40 43 1 41 44 1 42 45 1 42 54 1 46 48 1 47 53 1 48 49 1 49 51 1 50 52 1 50 53 1 53 54 1', '54 56 H 13.42 -10.25 C:113 16.78 -9.03 C:22 21.08 -14.17 C:21 23.18 -11.51 C:21 10.15 -12.80 C:21 7.91 -9.36 C:18 15.18 -15.11 C:19 17.20 -16.35 C:20 16.78 -5.57 C:26 20.95 -9.40 C:23 20.59 -7.76 C:21 10.45 -7.76 O 21.45 -11.81 O 22.57 -9.25 O 9.76 -10.31 O 9.20 -7.39 O 12.26 -11.99 O 18.74 -13.90 O 14.25 -5.58 O 13.28 -6.55 C:130 17.20 -7.89 C:138 18.68 -7.89 C:130 13.14 -16.70 C:128 14.37 -16.00 C:128 11.93 -16.00 C:130 14.37 -14.60 C:130 11.93 -14.60 C:51 12.43 -7.44 O 19.21 -12.68 O 20.83 -11.11 O 11.93 -11.14 O 16.69 -12.68 O 14.25 -11.66 O 10.45 -9.44 C:170 20.59 -12.90 C:170 22.13 -10.63 C:170 10.60 -11.44 C:170 9.20 -8.80 C:144 16.22 -10.33 C:165 13.14 -12.50 C:175 17.33 -13.90 C:212 14.78 -6.86 C:133 13.14 -13.90 C:34 16.57 -15.10 C:44 16.22 -6.86 C:67 17.20 -11.35 C:69 14.78 -10.33 C:71 18.68 -11.35 C:80 19.69 -10.33 C:78 12.43 -9.76 C:41 19.69 -8.91 C:89 11.58 -8.61 C:48 13.80 -9.32 C:88 13.80 -7.89 53 1 -2 2 39 2 3 35 1 4 36 1 5 37 1 6 38 1 7 44 1 8 44 1 45 9 -1 51 10 -2 51 11 -1 52 12 -1 13 35 2 14 36 2 15 37 2 16 38 2 17 40 2 18 41 2 19 42 2 54 20 -1 21 22 2 21 45 1 22 51 1 23 24 2 23 25 1 24 26 1 25 27 2 26 43 2 27 43 1 28 52 1 28 54 1 29 35 1 48 29 -2 30 36 1 49 30 -2 31 37 1 50 31 -1 32 41 1 46 32 -1 33 40 1 47 33 -2 34 38 1 52 34 -2 39 46 1 39 47 1 40 43 1 41 44 1 42 45 1 42 54 1 46 48 1 47 53 1 48 49 1 49 51 1 50 52 1 50 53 1 53 54 1', 'C39H50O14', 742.417, 'C', 'ph47_1621_9', 1453, '', '', '1', 36, NULL, NULL),
(8426, '', '(2R,3R,4R,5R,7S,8S,9S,11E,13S,15R)-2,3,5,7,8,9,15-Heptahydroxyjatropha-6(17),11-diene-14-one-2,5,8,9-tetraacetate-3-(benzoyloxyacetate)-7-(2-methylpro', 'Terpenoids', 'Diterpenoids', 'Jatrophanes', '[H][C@@:4]12[C@@H:5](O[C:5001]([CH3:5002])=O)[C:6](=[CH2:17])[C@H:7](O[C:7001](=O)[CH:7002]([CH3:7003])[CH3:7201])[C@@H:8](O[C:8001]([CH3:8002])=O)[C@@H:9](O[C:9001]([CH3:9002])=O)[C@@:10]([CH3:19])([CH3:18])[CH:11]=[CH:12][C@H:13]([CH3:20])[C:14](=O)[C@@:15]1(O)[CH2:1][C@@:2]([CH3:16])(O[C:2001]([CH3:2002])=O)[C@@H:3]2O[C:3001](=O)[CH2:3002]O[C:3003](=O)[c:3004]3[cH:3005][cH:3006][cH:3007][cH:3008][cH:3009]3', '[H][C@@]12[C@@H](OC(C)=O)C(=C)[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](C)(C)C=C[C@H](C)C(=O)[C@@]1(O)C[C@@](C)(OC(C)=O)[C@@H]2OC(=O)COC(=O)c3ccccc3', '[H][C@@:48]12[C@@H:68](O[C:170]([CH3:21])=O)[C:144](=[CH2:114])[C@H:67](O[C:176](=O)[CH:34]([CH3:19])[CH3:18])[C@@H:71](O[C:169]([CH3:22])=O)[C@@H:80](O[C:170]([CH3:21])=O)[C@@:41]([CH3:23])([CH3:26])[CH:138]=[CH:129][C@H:44]([CH3:20])[C:212](=O)[C@@:87]1(O)[CH2:51][C@@:88]([CH3:20])(O[C:170]([CH3:21])=O)[C@@H:78]2O[C:166](=O)[CH2:61]O[C:166](=O)[c:133]3[cH:130][cH:128][cH:9999][cH:128][cH:130]3', '58 60 H 14.77 -9.75 C:17 18.11 -8.54 C:5002 14.47 -13.40 C:8002 22.40 -13.67 C:9002 24.50 -11.01 C:2002 9.27 -8.87 C:7003 18.54 -15.85 C:7201 16.51 -14.60 C:20 18.11 -5.11 C:19 21.87 -7.28 C:18 22.27 -8.91 C:16 11.81 -7.28 O 13.34 -11.52 O 22.76 -11.32 O 23.88 -8.76 O 10.56 -6.90 O 11.12 -9.81 O 11.51 -15.16 O 20.05 -13.40 O 15.55 -5.12 O 14.63 -6.07 C:12 18.58 -7.41 C:11 19.99 -7.41 C:3007 6.66 -16.52 C:3006 7.87 -17.23 C:3008 6.67 -15.12 C:3005 9.08 -16.54 C:3009 7.89 -14.43 C:3002 11.51 -12.31 C:1 13.77 -6.95 O 10.32 -13.05 O 15.59 -11.16 O 20.52 -12.19 O 22.14 -10.61 O 13.33 -10.64 O 18.02 -12.19 O 11.81 -8.95 C:5001 14.47 -12.01 C:8001 21.90 -12.41 C:9001 23.44 -10.13 C:2001 10.56 -8.31 C:3001 11.96 -10.94 C:6 17.55 -9.83 C:3003 10.31 -14.45 C:7001 18.67 -13.40 C:14 16.12 -6.38 C:3004 9.09 -15.14 C:7002 17.90 -14.59 C:13 17.55 -6.38 C:7 18.58 -10.85 C:5 16.12 -9.83 C:8 19.99 -10.85 C:9 20.99 -9.83 C:3 13.77 -9.27 C:10 20.99 -8.42 C:2 12.93 -8.12 C:4 15.14 -8.83 C:15 15.14 -7.41 57 1 -2 2 43 2 3 38 1 4 39 1 5 40 1 6 41 1 7 48 1 8 48 1 49 9 -1 55 10 -1 55 11 -2 56 12 -1 13 38 2 14 39 2 15 40 2 16 41 2 17 42 2 18 44 2 19 45 2 20 46 2 58 21 -1 22 23 2 22 49 1 23 55 1 24 25 2 24 26 1 25 27 1 26 28 2 27 47 2 28 47 1 29 31 1 29 42 1 30 56 1 30 58 1 31 44 1 32 38 1 51 32 -2 33 39 1 52 33 -2 34 40 1 53 34 -2 35 42 1 54 35 -1 36 45 1 50 36 -1 37 41 1 56 37 -2 43 50 1 43 51 1 44 47 1 45 48 1 46 49 1 46 58 1 50 52 1 51 57 1 52 53 1 53 55 1 54 56 1 54 57 1 57 58 1', '58 60 H 14.77 -9.75 C 18.11 -8.54 C 14.47 -13.40 C 22.40 -13.67 C 24.50 -11.01 C 9.27 -8.87 C 18.54 -15.85 C 16.51 -14.60 C 18.11 -5.11 C 21.87 -7.28 C 22.27 -8.91 C 11.81 -7.28 O 13.34 -11.52 O 22.76 -11.32 O 23.88 -8.76 O 10.56 -6.90 O 11.12 -9.81 O 11.51 -15.16 O 20.05 -13.40 O 15.55 -5.12 O 14.63 -6.07 C 18.58 -7.41 C 19.99 -7.41 C 6.66 -16.52 C 7.87 -17.23 C 6.67 -15.12 C 9.08 -16.54 C 7.89 -14.43 C 11.51 -12.31 C 13.77 -6.95 O 10.32 -13.05 O 15.59 -11.16 O 20.52 -12.19 O 22.14 -10.61 O 13.33 -10.64 O 18.02 -12.19 O 11.81 -8.95 C 14.47 -12.01 C 21.90 -12.41 C 23.44 -10.13 C 10.56 -8.31 C 11.96 -10.94 C 17.55 -9.83 C 10.31 -14.45 C 18.67 -13.40 C 16.12 -6.38 C 9.09 -15.14 C 17.90 -14.59 C 17.55 -6.38 C 18.58 -10.85 C 16.12 -9.83 C 19.99 -10.85 C 20.99 -9.83 C 13.77 -9.27 C 20.99 -8.42 C 12.93 -8.12 C 15.14 -8.83 C 15.14 -7.41 57 1 -2 2 43 2 3 38 1 4 39 1 5 40 1 6 41 1 7 48 1 8 48 1 49 9 -1 55 10 -1 55 11 -2 56 12 -1 13 38 2 14 39 2 15 40 2 16 41 2 17 42 2 18 44 2 19 45 2 20 46 2 58 21 -1 22 23 2 22 49 1 23 55 1 24 25 2 24 26 1 25 27 1 26 28 2 27 47 2 28 47 1 29 31 1 29 42 1 30 56 1 30 58 1 31 44 1 32 38 1 51 32 -2 33 39 1 52 33 -2 34 40 1 53 34 -2 35 42 1 54 35 -1 36 45 1 50 36 -1 37 41 1 56 37 -2 43 50 1 43 51 1 44 47 1 45 48 1 46 49 1 46 58 1 50 52 1 51 57 1 52 53 1 53 55 1 54 56 1 54 57 1 57 58 1', '58 60 H 14.77 -9.75 C:114 18.11 -8.54 C:21 14.47 -13.40 C:22 22.40 -13.67 C:21 24.50 -11.01 C:21 9.27 -8.87 C:19 18.54 -15.85 C:18 16.51 -14.60 C:20 18.11 -5.11 C:23 21.87 -7.28 C:26 22.27 -8.91 C:20 11.81 -7.28 O 13.34 -11.52 O 22.76 -11.32 O 23.88 -8.76 O 10.56 -6.90 O 11.12 -9.81 O 11.51 -15.16 O 20.05 -13.40 O 15.55 -5.12 O 14.63 -6.07 C:129 18.58 -7.41 C:138 19.99 -7.41 C 6.66 -16.52 C:128 7.87 -17.23 C:128 6.67 -15.12 C:130 9.08 -16.54 C:130 7.89 -14.43 C:61 11.51 -12.31 C:51 13.77 -6.95 O 10.32 -13.05 O 15.59 -11.16 O 20.52 -12.19 O 22.14 -10.61 O 13.33 -10.64 O 18.02 -12.19 O 11.81 -8.95 C:170 14.47 -12.01 C:169 21.90 -12.41 C:170 23.44 -10.13 C:170 10.56 -8.31 C:166 11.96 -10.94 C:144 17.55 -9.83 C:166 10.31 -14.45 C:176 18.67 -13.40 C:212 16.12 -6.38 C:133 9.09 -15.14 C:34 17.90 -14.59 C:44 17.55 -6.38 C:67 18.58 -10.85 C:68 16.12 -9.83 C:71 19.99 -10.85 C:80 20.99 -9.83 C:78 13.77 -9.27 C:41 20.99 -8.42 C:88 12.93 -8.12 C:48 15.14 -8.83 C:87 15.14 -7.41 57 1 -2 2 43 2 3 38 1 4 39 1 5 40 1 6 41 1 7 48 1 8 48 1 49 9 -1 55 10 -1 55 11 -2 56 12 -1 13 38 2 14 39 2 15 40 2 16 41 2 17 42 2 18 44 2 19 45 2 20 46 2 58 21 -1 22 23 2 22 49 1 23 55 1 24 25 2 24 26 1 25 27 1 26 28 2 27 47 2 28 47 1 29 31 1 29 42 1 30 56 1 30 58 1 31 44 1 32 38 1 51 32 -2 33 39 1 52 33 -2 34 40 1 53 34 -2 35 42 1 54 35 -1 36 45 1 50 36 -1 37 41 1 56 37 -2 43 50 1 43 51 1 44 47 1 45 48 1 46 49 1 46 58 1 50 52 1 51 57 1 52 53 1 53 55 1 54 56 1 54 57 1 57 58 1', 'C41H52O16', 800.437, 'C', 'ph47_1621_10', 1453, '', '', '1', 36, NULL, NULL),
(8427, '', '(2S,3S,4R,5R,7S,8R,11E,13S,15R)-3,5,7,8,15-Pen tahydroxyjatropha-6(17),11-diene-9,14-dione-3,5,8,15-tetraacetate-7-(2-methylproprionate)', 'Terpenoids', 'Diterpenoids', 'Jatrophanes', '[H][C@@:4]12[C@@H:5](O[C:5001]([CH3:5002])=O)[C:6](=[CH2:17])[C@H:7](O[C:7001](=O)[CH:7002]([CH3:7003])[CH3:7201])[C@@H:8](O[C:8001]([CH3:8002])=O)[C:9](=O)[C@@:10]([CH3:19])([CH3:18])[CH:11]=[CH:12][C@H:13]([CH3:20])[C:14](=O)[C@@:15]1(O[C:15001]([CH3:15002])=O)[CH2:1][C@H:2]([CH3:16])[C@@H:3]2O[C:3001]([CH3:3002])=O', '[H][C@@]12[C@@H](OC(C)=O)C(=C)[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)C(=O)[C@@](C)(C)C=C[C@H](C)C(=O)[C@@]1(OC(C)=O)C[C@H](C)[C@@H]2OC(C)=O', '[H][C@@:50]12[C@@H:72](O[C:170]([CH3:21])=O)[C:137](=[CH2:123])[C@H:63](O[C:176](=O)[CH:34]([CH3:19])[CH3:18])[C@@H:74](O[C:169]([CH3:20])=O)[C:205](=O)[C@@:49]([CH3:26])([CH3:24])[CH:135]=[CH:133][C@H:43]([CH3:20])[C:204](=O)[C@@:90]1(O[C:169]([CH3:21])=O)[CH2:45][C@H:39]([CH3:14])[C@@H:76]2O[C:170]([CH3:21])=O', '45 46 H 13.37 -10.81 C:17 16.71 -9.60 C:8002 21.00 -14.73 C:5002 13.07 -14.46 C:3002 10.12 -13.37 C:15002 11.53 -5.41 C:7003 17.14 -16.91 C:7201 15.11 -15.66 C:20 16.71 -6.17 C:16 10.12 -9.19 C:19 20.50 -8.34 C:18 20.87 -9.97 O 21.37 -12.38 O 11.94 -12.58 O 9.73 -10.87 O 10.89 -7.75 O 18.65 -14.46 O 14.19 -6.18 O 20.74 -11.67 C:12 17.18 -8.47 C:11 18.59 -8.47 C:1 12.37 -8.01 O 19.12 -13.25 O 14.19 -12.22 O 11.94 -11.70 O 16.62 -13.25 O 13.23 -7.13 C:8001 20.50 -13.47 C:5001 13.07 -13.07 C:3001 10.57 -12.00 C:15001 11.88 -6.76 C:6 16.15 -10.89 C:7001 17.27 -14.46 C:14 14.72 -7.44 C:9 19.59 -10.89 C:7002 16.50 -15.65 C:13 16.15 -7.44 C:2 11.53 -9.18 C:7 17.14 -11.91 C:8 18.59 -11.91 C:5 14.72 -10.89 C:3 12.37 -10.33 C:10 19.59 -9.48 C:4 13.74 -9.89 C:15 13.74 -8.47 44 1 -2 2 32 2 3 28 1 4 29 1 5 30 1 6 31 1 7 36 1 8 36 1 37 9 -1 38 10 -1 43 11 -1 43 12 -2 13 28 2 14 29 2 15 30 2 16 31 2 17 33 2 18 34 2 19 35 2 20 21 2 20 37 1 21 43 1 22 38 1 22 45 1 23 28 1 40 23 -2 24 29 1 41 24 -2 25 30 1 42 25 -1 26 33 1 39 26 -1 27 31 1 45 27 -1 32 39 1 32 41 1 33 36 1 34 37 1 34 45 1 35 40 1 35 43 1 38 42 1 39 40 1 41 44 1 42 44 1 44 45 1', '45 46 H 13.37 -10.81 C 16.71 -9.60 C 21.00 -14.73 C 13.07 -14.46 C 10.12 -13.37 C 11.53 -5.41 C 17.14 -16.91 C 15.11 -15.66 C 16.71 -6.17 C 10.12 -9.19 C 20.50 -8.34 C 20.87 -9.97 O 21.37 -12.38 O 11.94 -12.58 O 9.73 -10.87 O 10.89 -7.75 O 18.65 -14.46 O 14.19 -6.18 O 20.74 -11.67 C 17.18 -8.47 C 18.59 -8.47 C 12.37 -8.01 O 19.12 -13.25 O 14.19 -12.22 O 11.94 -11.70 O 16.62 -13.25 O 13.23 -7.13 C 20.50 -13.47 C 13.07 -13.07 C 10.57 -12.00 C 11.88 -6.76 C 16.15 -10.89 C 17.27 -14.46 C 14.72 -7.44 C 19.59 -10.89 C 16.50 -15.65 C 16.15 -7.44 C 11.53 -9.18 C 17.14 -11.91 C 18.59 -11.91 C 14.72 -10.89 C 12.37 -10.33 C 19.59 -9.48 C 13.74 -9.89 C 13.74 -8.47 44 1 -2 2 32 2 3 28 1 4 29 1 5 30 1 6 31 1 7 36 1 8 36 1 37 9 -1 38 10 -1 43 11 -1 43 12 -2 13 28 2 14 29 2 15 30 2 16 31 2 17 33 2 18 34 2 19 35 2 20 21 2 20 37 1 21 43 1 22 38 1 22 45 1 23 28 1 40 23 -2 24 29 1 41 24 -2 25 30 1 42 25 -1 26 33 1 39 26 -1 27 31 1 45 27 -1 32 39 1 32 41 1 33 36 1 34 37 1 34 45 1 35 40 1 35 43 1 38 42 1 39 40 1 41 44 1 42 44 1 44 45 1', '45 46 H 13.37 -10.81 C:123 16.71 -9.60 C:20 21.00 -14.73 C:21 13.07 -14.46 C:21 10.12 -13.37 C:21 11.53 -5.41 C:19 17.14 -16.91 C:18 15.11 -15.66 C:20 16.71 -6.17 C:14 10.12 -9.19 C:26 20.50 -8.34 C:24 20.87 -9.97 O 21.37 -12.38 O 11.94 -12.58 O 9.73 -10.87 O 10.89 -7.75 O 18.65 -14.46 O 14.19 -6.18 O 20.74 -11.67 C:133 17.18 -8.47 C:135 18.59 -8.47 C:45 12.37 -8.01 O 19.12 -13.25 O 14.19 -12.22 O 11.94 -11.70 O 16.62 -13.25 O 13.23 -7.13 C:169 20.50 -13.47 C:170 13.07 -13.07 C:170 10.57 -12.00 C:169 11.88 -6.76 C:137 16.15 -10.89 C:176 17.27 -14.46 C:204 14.72 -7.44 C:205 19.59 -10.89 C:34 16.50 -15.65 C:43 16.15 -7.44 C:39 11.53 -9.18 C:63 17.14 -11.91 C:74 18.59 -11.91 C:72 14.72 -10.89 C:76 12.37 -10.33 C:49 19.59 -9.48 C:50 13.74 -9.89 C:90 13.74 -8.47 44 1 -2 2 32 2 3 28 1 4 29 1 5 30 1 6 31 1 7 36 1 8 36 1 37 9 -1 38 10 -1 43 11 -1 43 12 -2 13 28 2 14 29 2 15 30 2 16 31 2 17 33 2 18 34 2 19 35 2 20 21 2 20 37 1 21 43 1 22 38 1 22 45 1 23 28 1 40 23 -2 24 29 1 41 24 -2 25 30 1 42 25 -1 26 33 1 39 26 -1 27 31 1 45 27 -1 32 39 1 32 41 1 33 36 1 34 37 1 34 45 1 35 40 1 35 43 1 38 42 1 39 40 1 41 44 1 42 44 1 44 45 1', 'C32H44O12', 620.343, 'C', 'ph47_1621_11', 1453, '', '', '1', 36, NULL, NULL),
(8428, '', '3,5,7,15-tetraacetoxy-9-nicotinoyloxy-14-oxojatropha-6(17),11-diene', 'Terpenoids', 'Diterpenoids', 'Jatrophanes', '[H][C@@:4]23[C@@H:5](O[C:5001]([CH3:5002])=O)[C:6](=[CH2:17])[C@H:7](O[C:7001]([CH3:7002])=O)[CH2:8][C@@H:9](O[C:9001](=O)[c:9002]1[cH:9006][cH:9005][cH:9004]n[cH:9003]1)[C@:10]([CH3:18])([CH3:19])[CH:11]=[CH:12][C@@H:13]([CH3:20])[C:14](=O)[C@@:15]2(O[C:15001]([CH3:15002])=O)[CH2:1][C@H:2]([CH3:16])[C@@H:3]3O[C:3001]([CH3:3002])=O', '[H][C@@]23[C@@H](OC(C)=O)C(=C)[C@H](OC(C)=O)C[C@@H](OC(=O)c1cccnc1)[C@](C)(C)C=C[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@@H]3OC(C)=O', '[H][C@@:53]23[C@@H:69](O[C:170]([CH3:21])=O)[C:147](=[CH2:110])[C@H:69](O[C:170]([CH3:21])=O)[CH2:34][C@@H:76](O[C:164](=O)[c:126]1[cH:137][cH:124][cH:154]n[cH:151]1)[C@:41]([CH3:27])([CH3:23])[CH:138]=[CH:130][C@@H:43]([CH3:19])[C:213](=O)[C@@:93]2(O[C:170]([CH3:21])=O)[CH2:46][C@H:38]([CH3:13])[C@@H:77]3O[C:170]([CH3:21])=O', '47 49 H 11.30 -11.32 C:17 14.64 -10.10 C:7002 14.43 -16.15 C:5002 11.00 -14.94 C:3002 8.05 -13.87 C:15002 9.30 -6.09 C:20 14.64 -6.67 C:16 8.03 -9.68 C:18 18.79 -10.47 C:19 18.40 -8.84 O 16.58 -14.97 O 9.81 -13.27 O 7.66 -11.38 O 8.88 -8.49 O 20.40 -10.32 O 12.08 -6.68 C:12 15.10 -8.97 C:11 16.52 -8.97 C:9005 22.29 -14.66 C:9004 23.45 -13.93 C:9006 21.06 -13.98 C:9003 22.23 -11.86 C:8 16.52 -12.42 C:1 10.31 -8.53 N 23.45 -12.53 O 14.55 -13.75 O 12.12 -12.73 O 9.87 -12.21 O 18.67 -12.18 O 11.16 -7.65 C:7001 15.19 -14.97 C:5001 11.00 -13.57 C:3001 8.49 -12.51 C:15001 9.78 -7.41 C:6 14.08 -11.40 C:9001 19.96 -11.70 C:14 12.65 -7.96 C:9002 21.03 -12.58 C:13 14.08 -7.96 C:2 9.47 -9.68 C:7 15.10 -12.42 C:9 17.52 -11.40 C:5 12.65 -11.40 C:3 10.31 -10.83 C:10 17.52 -9.98 C:4 11.67 -10.39 C:15 11.67 -8.97 46 1 -2 2 35 2 3 31 1 4 32 1 5 33 1 6 34 1 39 7 -2 40 8 -1 45 9 -2 45 10 -1 11 31 2 12 32 2 13 33 2 14 34 2 15 36 2 16 37 2 17 18 2 17 39 1 18 45 1 19 20 1 19 21 2 20 25 2 21 38 1 22 25 1 22 38 2 23 41 1 23 42 1 24 40 1 24 47 1 26 31 1 41 26 -1 27 32 1 43 27 -2 28 33 1 44 28 -1 29 36 1 42 29 -2 30 34 1 47 30 -1 35 41 1 35 43 1 36 38 1 37 39 1 37 47 1 40 44 1 42 45 1 43 46 1 44 46 1 46 47 1', '47 49 H 11.30 -11.32 C 14.64 -10.10 C 14.43 -16.15 C 11.00 -14.94 C 8.05 -13.87 C 9.30 -6.09 C 14.64 -6.67 C 8.03 -9.68 C 18.79 -10.47 C 18.40 -8.84 O 16.58 -14.97 O 9.81 -13.27 O 7.66 -11.38 O 8.88 -8.49 O 20.40 -10.32 O 12.08 -6.68 C 15.10 -8.97 C 16.52 -8.97 C 22.29 -14.66 C 23.45 -13.93 C 21.06 -13.98 C 22.23 -11.86 C 16.52 -12.42 C 10.31 -8.53 N 23.45 -12.53 O 14.55 -13.75 O 12.12 -12.73 O 9.87 -12.21 O 18.67 -12.18 O 11.16 -7.65 C 15.19 -14.97 C 11.00 -13.57 C 8.49 -12.51 C 9.78 -7.41 C 14.08 -11.40 C 19.96 -11.70 C 12.65 -7.96 C 21.03 -12.58 C 14.08 -7.96 C 9.47 -9.68 C 15.10 -12.42 C 17.52 -11.40 C 12.65 -11.40 C 10.31 -10.83 C 17.52 -9.98 C 11.67 -10.39 C 11.67 -8.97 46 1 -2 2 35 2 3 31 1 4 32 1 5 33 1 6 34 1 39 7 -2 40 8 -1 45 9 -2 45 10 -1 11 31 2 12 32 2 13 33 2 14 34 2 15 36 2 16 37 2 17 18 2 17 39 1 18 45 1 19 20 1 19 21 2 20 25 2 21 38 1 22 25 1 22 38 2 23 41 1 23 42 1 24 40 1 24 47 1 26 31 1 41 26 -1 27 32 1 43 27 -2 28 33 1 44 28 -1 29 36 1 42 29 -2 30 34 1 47 30 -1 35 41 1 35 43 1 36 38 1 37 39 1 37 47 1 40 44 1 42 45 1 43 46 1 44 46 1 46 47 1', '47 49 H 11.30 -11.32 C:110 14.64 -10.10 C:21 14.43 -16.15 C:21 11.00 -14.94 C:21 8.05 -13.87 C:21 9.30 -6.09 C:19 14.64 -6.67 C:13 8.03 -9.68 C:27 18.79 -10.47 C:23 18.40 -8.84 O 16.58 -14.97 O 9.81 -13.27 O 7.66 -11.38 O 8.88 -8.49 O 20.40 -10.32 O 12.08 -6.68 C:130 15.10 -8.97 C:138 16.52 -8.97 C:124 22.29 -14.66 C:154 23.45 -13.93 C:137 21.06 -13.98 C:151 22.23 -11.86 C:34 16.52 -12.42 C:46 10.31 -8.53 N 23.45 -12.53 O 14.55 -13.75 O 12.12 -12.73 O 9.87 -12.21 O 18.67 -12.18 O 11.16 -7.65 C:170 15.19 -14.97 C:170 11.00 -13.57 C:170 8.49 -12.51 C:170 9.78 -7.41 C:147 14.08 -11.40 C:164 19.96 -11.70 C:213 12.65 -7.96 C:126 21.03 -12.58 C:43 14.08 -7.96 C:38 9.47 -9.68 C:69 15.10 -12.42 C:76 17.52 -11.40 C:69 12.65 -11.40 C:77 10.31 -10.83 C:41 17.52 -9.98 C:53 11.67 -10.39 C:93 11.67 -8.97 46 1 -2 2 35 2 3 31 1 4 32 1 5 33 1 6 34 1 39 7 -2 40 8 -1 45 9 -2 45 10 -1 11 31 2 12 32 2 13 33 2 14 34 2 15 36 2 16 37 2 17 18 2 17 39 1 18 45 1 19 20 1 19 21 2 20 25 2 21 38 1 22 25 1 22 38 2 23 41 1 23 42 1 24 40 1 24 47 1 26 31 1 41 26 -1 27 32 1 43 27 -2 28 33 1 44 28 -1 29 36 1 42 29 -2 30 34 1 47 30 -1 35 41 1 35 43 1 36 38 1 37 39 1 37 47 1 40 44 1 42 45 1 43 46 1 44 46 1 46 47 1', 'C34H43NO11', 641.372, 'C', 'ph51_673_1', 896, '', '', '1', 36, NULL, NULL),
(8429, '', '(2R,3R,4R,5R,7S,8S,9S,11E,13S,15R)-2,3,5,7,8,9,15-Heptahydroxyjatropha-6(17),11-diene-14-one-7,8,9-triacetate-2,5-bis(2-methylbutyrate)', 'Terpenoids', 'Diterpenoids', 'Jatrophanes', '[H][C@:4]12[C@@H:3](O)[C@:2]([CH3:16])(O[C:2001](=O)[CH2:2002][CH:2003]([CH3:2004])[CH3:2301])[CH2:1][C@:15]1(O)[C:14](=O)[C@@H:13]([CH3:20])[CH:12]=[CH:11][C@:10]([CH3:19])([CH3:18])[C@H:9](O[C:9001]([CH3:9002])=O)[C@H:8](O[C:8001]([CH3:8002])=O)[C@@H:7](O[C:7001]([CH3:7002])=O)[C:6](=[CH2:17])[C@@H:5]2O[C:5001](=O)[CH2:5002][CH:5003]([CH3:5301])[CH3:5004]', '[H][C@]12[C@@H](O)[C@](C)(OC(=O)CC(C)C)C[C@]1(O)C(=O)[C@@H](C)C=C[C@](C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=C)[C@@H]2OC(=O)CC(C)C', '[H][C@:48]12[C@@H:79](O)[C@:90]([CH3:20])(O[C:176](=O)[CH2:42][CH:27]([CH3:16])[CH3:12])[CH2:51][C@:88]1(O)[C:212](=O)[C@@H:44]([CH3:20])[CH:130]=[CH:137][C@:41]([CH3:23])([CH3:26])[C@H:80](O[C:169]([CH3:21])=O)[C@H:70](O[C:169]([CH3:21])=O)[C@@H:69](O[C:170]([CH3:21])=O)[C:145](=[CH2:112])[C@@H:68]2O[C:174](=O)[CH2:41][CH:26]([CH3:12])[CH3:16]', '50 51 H 14.74 -10.62 C:17 18.08 -9.40 C:7002 17.87 -15.47 C:8002 22.36 -14.55 C:9002 24.50 -11.88 C:5301 12.02 -14.25 C:5004 13.23 -16.36 C:2004 6.66 -9.86 C:2301 7.93 -7.87 C:20 18.08 -5.96 C:19 21.84 -8.14 C:18 22.23 -9.77 C:16 11.79 -8.14 O 20.01 -14.28 O 22.73 -12.18 O 23.86 -9.62 O 13.25 -12.57 O 10.50 -7.86 O 15.53 -5.96 O 13.31 -11.51 O 14.60 -6.94 C:12 18.54 -8.27 C:11 19.95 -8.27 C:5002 14.44 -14.25 C:2002 9.21 -9.82 C:1 13.75 -7.82 O 17.99 -13.05 O 20.49 -13.05 O 15.56 -12.03 O 22.11 -11.48 O 11.79 -9.81 C:7001 18.63 -14.28 C:8001 21.87 -13.27 C:9001 23.42 -11.00 C:5001 14.44 -12.87 C:2001 10.50 -9.26 C:6 17.52 -10.70 C:14 16.09 -7.25 C:5003 13.23 -14.96 C:2003 7.93 -9.27 C:13 17.52 -7.25 C:3 13.75 -10.13 C:7 18.54 -11.72 C:5 16.09 -10.70 C:8 19.95 -11.72 C:9 20.96 -10.70 C:10 20.96 -9.28 C:2 12.91 -8.98 C:4 15.11 -9.69 C:15 15.11 -8.27 49 1 -2 2 37 2 3 32 1 4 33 1 5 34 1 6 39 1 7 39 1 8 40 1 9 40 1 41 10 -1 47 11 -1 47 12 -2 48 13 -1 14 32 2 15 33 2 16 34 2 17 35 2 18 36 2 19 38 2 42 20 -1 50 21 -1 22 23 2 22 41 1 23 47 1 24 35 1 24 39 1 25 36 1 25 40 1 26 48 1 26 50 1 27 32 1 43 27 -1 28 33 1 45 28 -2 29 35 1 44 29 -2 30 34 1 46 30 -2 31 36 1 48 31 -2 37 43 1 37 44 1 38 41 1 38 50 1 42 48 1 42 49 1 43 45 1 44 49 1 45 46 1 46 47 1 49 50 1', '50 51 H 14.74 -10.62 C 18.08 -9.40 C 17.87 -15.47 C 22.36 -14.55 C 24.50 -11.88 C 12.02 -14.25 C 13.23 -16.36 C 6.66 -9.86 C 7.93 -7.87 C 18.08 -5.96 C 21.84 -8.14 C 22.23 -9.77 C 11.79 -8.14 O 20.01 -14.28 O 22.73 -12.18 O 23.86 -9.62 O 13.25 -12.57 O 10.50 -7.86 O 15.53 -5.96 O 13.31 -11.51 O 14.60 -6.94 C 18.54 -8.27 C 19.95 -8.27 C 14.44 -14.25 C 9.21 -9.82 C 13.75 -7.82 O 17.99 -13.05 O 20.49 -13.05 O 15.56 -12.03 O 22.11 -11.48 O 11.79 -9.81 C 18.63 -14.28 C 21.87 -13.27 C 23.42 -11.00 C 14.44 -12.87 C 10.50 -9.26 C 17.52 -10.70 C 16.09 -7.25 C 13.23 -14.96 C 7.93 -9.27 C 17.52 -7.25 C 13.75 -10.13 C 18.54 -11.72 C 16.09 -10.70 C 19.95 -11.72 C 20.96 -10.70 C 20.96 -9.28 C 12.91 -8.98 C 15.11 -9.69 C 15.11 -8.27 49 1 -2 2 37 2 3 32 1 4 33 1 5 34 1 6 39 1 7 39 1 8 40 1 9 40 1 41 10 -1 47 11 -1 47 12 -2 48 13 -1 14 32 2 15 33 2 16 34 2 17 35 2 18 36 2 19 38 2 42 20 -1 50 21 -1 22 23 2 22 41 1 23 47 1 24 35 1 24 39 1 25 36 1 25 40 1 26 48 1 26 50 1 27 32 1 43 27 -1 28 33 1 45 28 -2 29 35 1 44 29 -2 30 34 1 46 30 -2 31 36 1 48 31 -2 37 43 1 37 44 1 38 41 1 38 50 1 42 48 1 42 49 1 43 45 1 44 49 1 45 46 1 46 47 1 49 50 1', '50 51 H 14.74 -10.62 C:112 18.08 -9.40 C:21 17.87 -15.47 C:21 22.36 -14.55 C:21 24.50 -11.88 C:12 12.02 -14.25 C:16 13.23 -16.36 C:16 6.66 -9.86 C:12 7.93 -7.87 C:20 18.08 -5.96 C:23 21.84 -8.14 C:26 22.23 -9.77 C:20 11.79 -8.14 O 20.01 -14.28 O 22.73 -12.18 O 23.86 -9.62 O 13.25 -12.57 O 10.50 -7.86 O 15.53 -5.96 O 13.31 -11.51 O 14.60 -6.94 C:130 18.54 -8.27 C:137 19.95 -8.27 C:41 14.44 -14.25 C:42 9.21 -9.82 C:51 13.75 -7.82 O 17.99 -13.05 O 20.49 -13.05 O 15.56 -12.03 O 22.11 -11.48 O 11.79 -9.81 C:170 18.63 -14.28 C:169 21.87 -13.27 C:169 23.42 -11.00 C:174 14.44 -12.87 C:176 10.50 -9.26 C:145 17.52 -10.70 C:212 16.09 -7.25 C:26 13.23 -14.96 C:27 7.93 -9.27 C:44 17.52 -7.25 C:79 13.75 -10.13 C:69 18.54 -11.72 C:68 16.09 -10.70 C:70 19.95 -11.72 C:80 20.96 -10.70 C:41 20.96 -9.28 C:90 12.91 -8.98 C:48 15.11 -9.69 C:88 15.11 -8.27 49 1 -2 2 37 2 3 32 1 4 33 1 5 34 1 6 39 1 7 39 1 8 40 1 9 40 1 41 10 -1 47 11 -1 47 12 -2 48 13 -1 14 32 2 15 33 2 16 34 2 17 35 2 18 36 2 19 38 2 42 20 -1 50 21 -1 22 23 2 22 41 1 23 47 1 24 35 1 24 39 1 25 36 1 25 40 1 26 48 1 26 50 1 27 32 1 43 27 -1 28 33 1 45 28 -2 29 35 1 44 29 -2 30 34 1 46 30 -2 31 36 1 48 31 -2 37 43 1 37 44 1 38 41 1 38 50 1 42 48 1 42 49 1 43 45 1 44 49 1 45 46 1 46 47 1 49 50 1', 'C36H54O13', 694.385, 'C', 'ph52_479_1', 1451, '', '', '1', 36, 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
(8430, '', '(2R,3R,4R,5R,7S,8S,9S,11E,13S,15R)-2,3,5,7,8,9,15-Heptahydroxyjatropha-6(17),11-diene-14-one-7,8,9-triacetate-2-isobutyrate-5-(2-methylbutyrate )', 'Terpenoids', 'Diterpenoids', 'Jatrophanes', '[H][C@:4]12[C@@H:3](O)[C@:2]([CH3:16])(O[C:2001](=O)[CH:2002]([CH3:2003])[CH3:2201])[CH2:1][C@:15]1(O)[C:14](=O)[C@@H:13]([CH3:20])[CH:12]=[CH:11][C@@:10]([CH3:18])([CH3:19])[C@H:9](O[C:9001]([CH3:9002])=O)[C@H:8](O[C:8001]([CH3:8002])=O)[C@@H:7](O[C:7001]([CH3:7002])=O)[C:6](=[CH2:17])[C@@H:5]2O[C:5001](=O)[CH2:5002][CH:5003]([CH3:5004])[CH3:5301]', '[H][C@]12[C@@H](O)[C@](C)(OC(=O)C(C)C)C[C@]1(O)C(=O)[C@@H](C)C=C[C@@](C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=C)[C@@H]2OC(=O)CC(C)C', '[H][C@:48]12[C@@H:79](O)[C@:90]([CH3:20])(O[C:177](=O)[CH:35]([CH3:19])[CH3:19])[CH2:51][C@:88]1(O)[C:212](=O)[C@@H:44]([CH3:20])[CH:130]=[CH:137][C@@:41]([CH3:26])([CH3:23])[C@H:80](O[C:169]([CH3:21])=O)[C@H:70](O[C:169]([CH3:21])=O)[C@@H:68](O[C:170]([CH3:21])=O)[C:145](=[CH2:112])[C@@H:68]2O[C:174](=O)[CH2:41][CH:26]([CH3:16])[CH3:12]', '49 50 H 14.07 -10.62 C:17 17.41 -9.40 C:7002 17.20 -15.47 C:8002 21.69 -14.55 C:9002 23.83 -11.88 C:5004 12.56 -16.36 C:5301 11.35 -14.25 C:2003 7.26 -9.27 C:2201 8.54 -11.22 C:20 17.41 -5.96 C:18 21.56 -9.77 C:19 21.17 -8.14 C:16 11.12 -8.14 O 19.34 -14.28 O 22.06 -12.18 O 23.19 -9.62 O 12.58 -12.57 O 9.83 -7.86 O 14.86 -5.96 O 12.64 -11.51 O 13.93 -6.94 C:12 17.87 -8.27 C:11 19.28 -8.27 C:5002 13.77 -14.25 C:1 13.08 -7.82 O 17.32 -13.05 O 19.82 -13.05 O 21.44 -11.48 O 14.89 -12.03 O 11.12 -9.81 C:7001 17.96 -14.28 C:8001 21.20 -13.27 C:9001 22.75 -11.00 C:5001 13.77 -12.87 C:6 16.85 -10.70 C:2001 9.83 -9.26 C:14 15.42 -7.25 C:5003 12.56 -14.96 C:2002 8.54 -9.82 C:13 16.85 -7.25 C:3 13.08 -10.13 C:7 17.87 -11.72 C:5 15.42 -10.70 C:8 19.28 -11.72 C:9 20.29 -10.70 C:10 20.29 -9.28 C:2 12.24 -8.98 C:4 14.44 -9.69 C:15 14.44 -8.27 48 1 -2 2 35 2 3 31 1 4 32 1 5 33 1 6 38 1 7 38 1 8 39 1 9 39 1 40 10 -1 46 11 -2 46 12 -1 47 13 -1 14 31 2 15 32 2 16 33 2 17 34 2 18 36 2 19 37 2 41 20 -1 49 21 -1 22 23 2 22 40 1 23 46 1 24 34 1 24 38 1 25 47 1 25 49 1 26 31 1 42 26 -1 27 32 1 44 27 -2 28 33 1 45 28 -2 29 34 1 43 29 -2 30 36 1 47 30 -2 35 42 1 35 43 1 36 39 1 37 40 1 37 49 1 41 47 1 41 48 1 42 44 1 43 48 1 44 45 1 45 46 1 48 49 1', '49 50 H 14.07 -10.62 C 17.41 -9.40 C 17.20 -15.47 C 21.69 -14.55 C 23.83 -11.88 C 12.56 -16.36 C 11.35 -14.25 C 7.26 -9.27 C 8.54 -11.22 C 17.41 -5.96 C 21.56 -9.77 C 21.17 -8.14 C 11.12 -8.14 O 19.34 -14.28 O 22.06 -12.18 O 23.19 -9.62 O 12.58 -12.57 O 9.83 -7.86 O 14.86 -5.96 O 12.64 -11.51 O 13.93 -6.94 C 17.87 -8.27 C 19.28 -8.27 C 13.77 -14.25 C 13.08 -7.82 O 17.32 -13.05 O 19.82 -13.05 O 21.44 -11.48 O 14.89 -12.03 O 11.12 -9.81 C 17.96 -14.28 C 21.20 -13.27 C 22.75 -11.00 C 13.77 -12.87 C 16.85 -10.70 C 9.83 -9.26 C 15.42 -7.25 C 12.56 -14.96 C 8.54 -9.82 C 16.85 -7.25 C 13.08 -10.13 C 17.87 -11.72 C 15.42 -10.70 C 19.28 -11.72 C 20.29 -10.70 C 20.29 -9.28 C 12.24 -8.98 C 14.44 -9.69 C 14.44 -8.27 48 1 -2 2 35 2 3 31 1 4 32 1 5 33 1 6 38 1 7 38 1 8 39 1 9 39 1 40 10 -1 46 11 -2 46 12 -1 47 13 -1 14 31 2 15 32 2 16 33 2 17 34 2 18 36 2 19 37 2 41 20 -1 49 21 -1 22 23 2 22 40 1 23 46 1 24 34 1 24 38 1 25 47 1 25 49 1 26 31 1 42 26 -1 27 32 1 44 27 -2 28 33 1 45 28 -2 29 34 1 43 29 -2 30 36 1 47 30 -2 35 42 1 35 43 1 36 39 1 37 40 1 37 49 1 41 47 1 41 48 1 42 44 1 43 48 1 44 45 1 45 46 1 48 49 1', '49 50 H 14.07 -10.62 C:112 17.41 -9.40 C:21 17.20 -15.47 C:21 21.69 -14.55 C:21 23.83 -11.88 C:16 12.56 -16.36 C:12 11.35 -14.25 C:19 7.26 -9.27 C:19 8.54 -11.22 C:20 17.41 -5.96 C:26 21.56 -9.77 C:23 21.17 -8.14 C:20 11.12 -8.14 O 19.34 -14.28 O 22.06 -12.18 O 23.19 -9.62 O 12.58 -12.57 O 9.83 -7.86 O 14.86 -5.96 O 12.64 -11.51 O 13.93 -6.94 C:130 17.87 -8.27 C:137 19.28 -8.27 C:41 13.77 -14.25 C:51 13.08 -7.82 O 17.32 -13.05 O 19.82 -13.05 O 21.44 -11.48 O 14.89 -12.03 O 11.12 -9.81 C:170 17.96 -14.28 C:169 21.20 -13.27 C:169 22.75 -11.00 C:174 13.77 -12.87 C:145 16.85 -10.70 C:177 9.83 -9.26 C:212 15.42 -7.25 C:26 12.56 -14.96 C:35 8.54 -9.82 C:44 16.85 -7.25 C:79 13.08 -10.13 C:68 17.87 -11.72 C:68 15.42 -10.70 C:70 19.28 -11.72 C:80 20.29 -10.70 C:41 20.29 -9.28 C:90 12.24 -8.98 C:48 14.44 -9.69 C:88 14.44 -8.27 48 1 -2 2 35 2 3 31 1 4 32 1 5 33 1 6 38 1 7 38 1 8 39 1 9 39 1 40 10 -1 46 11 -2 46 12 -1 47 13 -1 14 31 2 15 32 2 16 33 2 17 34 2 18 36 2 19 37 2 41 20 -1 49 21 -1 22 23 2 22 40 1 23 46 1 24 34 1 24 38 1 25 47 1 25 49 1 26 31 1 42 26 -1 27 32 1 44 27 -2 28 33 1 45 28 -2 29 34 1 43 29 -2 30 36 1 47 30 -2 35 42 1 35 43 1 36 39 1 37 40 1 37 49 1 41 47 1 41 48 1 42 44 1 43 48 1 44 45 1 45 46 1 48 49 1', 'C35H52O13', 680.375, 'C', 'ph52_479_2', 1451, '', '', '1', 36, NULL, NULL),
(8431, '', '(2R,3R,4R,5R,7S,8S,9S,11E,13S,15R)-2,3,5,7,8,9,15-Heptahydroxyjatropha-6(17),11-diene-14-one-7,8,9-triacetate-2-nicotinate-5-(2-methylbutyrate )', 'Terpenoids', 'Diterpenoids', 'Jatrophanes', '[H][C@:4]23[C@@H:3](O)[C@:2]([CH3:16])(O[C:2001](=O)[c:2002]1[cH:2006][cH:2005][cH:2004]n[cH:2003]1)[CH2:1][C@:15]2(O)[C:14](=O)[C@@H:13]([CH3:20])[CH:12]=[CH:11][C@@:10]([CH3:18])([CH3:19])[C@H:9](O[C:9001]([CH3:9002])=O)[C@H:8](O[C:8001]([CH3:8002])=O)[C@@H:7](O[C:7001]([CH3:7002])=O)[C:6](=[CH2:17])[C@@H:5]3O[C:5001](=O)[CH2:5002][CH:5003]([CH3:5004])[CH3:5301]', '[H][C@]23[C@@H](O)[C@](C)(OC(=O)c1cccnc1)C[C@]2(O)C(=O)[C@@H](C)C=C[C@@](C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=C)[C@@H]3OC(=O)CC(C)C', '[H][C@:48]23[C@@H:79](O)[C@:92]([CH3:20])(O[C:165](=O)[c:153]1[cH:123][cH:137][cH:145]n[cH:151]1)[CH2:51][C@:89]2(O)[C:211](=O)[C@@H:44]([CH3:20])[CH:130]=[CH:137][C@@:41]([CH3:26])([CH3:23])[C@H:80](O[C:169]([CH3:21])=O)[C@H:70](O[C:170]([CH3:21])=O)[C@@H:69](O[C:170]([CH3:21])=O)[C:145](=[CH2:112])[C@@H:68]3O[C:174](=O)[CH2:41][CH:26]([CH3:16])[CH3:12]', '52 54 H 14.64 -10.62 C:17 17.98 -9.40 C:7002 17.77 -15.47 C:8002 22.26 -14.55 C:9002 24.40 -11.88 C:5004 13.13 -16.36 C:5301 11.92 -14.25 C:20 17.98 -5.96 C:18 22.13 -9.77 C:19 21.74 -8.14 C:16 11.69 -8.14 O 19.91 -14.28 O 22.63 -12.18 O 23.76 -9.62 O 13.15 -12.57 O 10.40 -7.86 O 15.43 -5.96 O 13.21 -11.51 O 14.50 -6.94 C:12 18.44 -8.27 C:11 19.85 -8.27 C:2005 6.69 -9.82 C:2004 6.69 -11.22 C:2006 7.90 -9.12 C:2003 9.11 -11.22 C:5002 14.34 -14.25 C:1 13.65 -7.82 N 7.90 -11.92 O 17.89 -13.05 O 15.46 -12.03 O 20.39 -13.05 O 22.01 -11.48 O 11.69 -9.81 C:7001 18.53 -14.28 C:8001 21.77 -13.27 C:9001 23.32 -11.00 C:5001 14.34 -12.87 C:6 17.42 -10.70 C:2001 10.40 -9.26 C:14 15.99 -7.25 C:2002 9.11 -9.82 C:5003 13.13 -14.96 C:13 17.42 -7.25 C:3 13.65 -10.13 C:7 18.44 -11.72 C:5 15.99 -10.70 C:8 19.85 -11.72 C:9 20.86 -10.70 C:10 20.86 -9.28 C:2 12.81 -8.98 C:4 15.01 -9.69 C:15 15.01 -8.27 51 1 -2 2 38 2 3 34 1 4 35 1 5 36 1 6 42 1 7 42 1 43 8 -1 49 9 -2 49 10 -1 50 11 -1 12 34 2 13 35 2 14 36 2 15 37 2 16 39 2 17 40 2 44 18 -1 52 19 -1 20 21 2 20 43 1 21 49 1 22 23 1 22 24 2 23 28 2 24 41 1 25 28 1 25 41 2 26 37 1 26 42 1 27 50 1 27 52 1 29 34 1 45 29 -1 30 37 1 46 30 -2 31 35 1 47 31 -2 32 36 1 48 32 -2 33 39 1 50 33 -2 38 45 1 38 46 1 39 41 1 40 43 1 40 52 1 44 50 1 44 51 1 45 47 1 46 51 1 47 48 1 48 49 1 51 52 1', '52 54 H 14.64 -10.62 C 17.98 -9.40 C 17.77 -15.47 C 22.26 -14.55 C 24.40 -11.88 C 13.13 -16.36 C 11.92 -14.25 C 17.98 -5.96 C 22.13 -9.77 C 21.74 -8.14 C 11.69 -8.14 O 19.91 -14.28 O 22.63 -12.18 O 23.76 -9.62 O 13.15 -12.57 O 10.40 -7.86 O 15.43 -5.96 O 13.21 -11.51 O 14.50 -6.94 C 18.44 -8.27 C 19.85 -8.27 C 6.69 -9.82 C 6.69 -11.22 C 7.90 -9.12 C 9.11 -11.22 C 14.34 -14.25 C 13.65 -7.82 N 7.90 -11.92 O 17.89 -13.05 O 15.46 -12.03 O 20.39 -13.05 O 22.01 -11.48 O 11.69 -9.81 C 18.53 -14.28 C 21.77 -13.27 C 23.32 -11.00 C 14.34 -12.87 C 17.42 -10.70 C 10.40 -9.26 C 15.99 -7.25 C 9.11 -9.82 C 13.13 -14.96 C 17.42 -7.25 C 13.65 -10.13 C 18.44 -11.72 C 15.99 -10.70 C 19.85 -11.72 C 20.86 -10.70 C 20.86 -9.28 C 12.81 -8.98 C 15.01 -9.69 C 15.01 -8.27 51 1 -2 2 38 2 3 34 1 4 35 1 5 36 1 6 42 1 7 42 1 43 8 -1 49 9 -2 49 10 -1 50 11 -1 12 34 2 13 35 2 14 36 2 15 37 2 16 39 2 17 40 2 44 18 -1 52 19 -1 20 21 2 20 43 1 21 49 1 22 23 1 22 24 2 23 28 2 24 41 1 25 28 1 25 41 2 26 37 1 26 42 1 27 50 1 27 52 1 29 34 1 45 29 -1 30 37 1 46 30 -2 31 35 1 47 31 -2 32 36 1 48 32 -2 33 39 1 50 33 -2 38 45 1 38 46 1 39 41 1 40 43 1 40 52 1 44 50 1 44 51 1 45 47 1 46 51 1 47 48 1 48 49 1 51 52 1', '52 54 H 14.64 -10.62 C:112 17.98 -9.40 C:21 17.77 -15.47 C:21 22.26 -14.55 C:21 24.40 -11.88 C:16 13.13 -16.36 C:12 11.92 -14.25 C:20 17.98 -5.96 C:26 22.13 -9.77 C:23 21.74 -8.14 C:20 11.69 -8.14 O 19.91 -14.28 O 22.63 -12.18 O 23.76 -9.62 O 13.15 -12.57 O 10.40 -7.86 O 15.43 -5.96 O 13.21 -11.51 O 14.50 -6.94 C:130 18.44 -8.27 C:137 19.85 -8.27 C:137 6.69 -9.82 C:145 6.69 -11.22 C:123 7.90 -9.12 C:151 9.11 -11.22 C:41 14.34 -14.25 C:51 13.65 -7.82 N 7.90 -11.92 O 17.89 -13.05 O 15.46 -12.03 O 20.39 -13.05 O 22.01 -11.48 O 11.69 -9.81 C:170 18.53 -14.28 C:170 21.77 -13.27 C:169 23.32 -11.00 C:174 14.34 -12.87 C:145 17.42 -10.70 C:165 10.40 -9.26 C:211 15.99 -7.25 C:153 9.11 -9.82 C:26 13.13 -14.96 C:44 17.42 -7.25 C:79 13.65 -10.13 C:69 18.44 -11.72 C:68 15.99 -10.70 C:70 19.85 -11.72 C:80 20.86 -10.70 C:41 20.86 -9.28 C:92 12.81 -8.98 C:48 15.01 -9.69 C:89 15.01 -8.27 51 1 -2 2 38 2 3 34 1 4 35 1 5 36 1 6 42 1 7 42 1 43 8 -1 49 9 -2 49 10 -1 50 11 -1 12 34 2 13 35 2 14 36 2 15 37 2 16 39 2 17 40 2 44 18 -1 52 19 -1 20 21 2 20 43 1 21 49 1 22 23 1 22 24 2 23 28 2 24 41 1 25 28 1 25 41 2 26 37 1 26 42 1 27 50 1 27 52 1 29 34 1 45 29 -1 30 37 1 46 30 -2 31 35 1 47 31 -2 32 36 1 48 32 -2 33 39 1 50 33 -2 38 45 1 38 46 1 39 41 1 40 43 1 40 52 1 44 50 1 44 51 1 45 47 1 46 51 1 47 48 1 48 49 1 51 52 1', 'C37H49NO13', 715.403, 'C', 'ph52_479_3', 1451, '', '', '1', 36, NULL, NULL),
(8432, '', '(2R,3R,4R,5R,7S,8S,9S,11E,13S,15R)-2,3,5,7,8,9,15-Heptahydroxyjatropha-6(17),11-diene-14-one-8,9-diacetate-7-isobutyrate-2,5-bis(2-methylbutyrate )', 'Terpenoids', 'Diterpenoids', 'Jatrophanes', '[H][C@:4]12[C@@H:3](O)[C@:2]([CH3:16])(O[C:2001](=O)[CH2:2002][CH:2003]([CH3:2301])[CH3:2004])[CH2:1][C@:15]1(O)[C:14](=O)[C@@H:13]([CH3:20])[CH:12]=[CH:11][C@@:10]([CH3:18])([CH3:19])[C@H:9](O[C:9001]([CH3:9002])=O)[C@H:8](O[C:8001]([CH3:8002])=O)[C@@H:7](O[C:7001](=O)[CH:7002]([CH3:7201])[CH3:7003])[C:6](=[CH2:17])[C@@H:5]2O[C:5001](=O)[CH2:5002][CH:5003]([CH3:5004])[CH3:5301]', '[H][C@]12[C@@H](O)[C@](C)(OC(=O)CC(C)C)C[C@]1(O)C(=O)[C@@H](C)C=C[C@@](C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(=O)CC(C)C', '[H][C@:47]12[C@@H:79](O)[C@:90]([CH3:20])(O[C:176](=O)[CH2:42][CH:27]([CH3:12])[CH3:16])[CH2:51][C@:89]1(O)[C:212](=O)[C@@H:44]([CH3:20])[CH:130]=[CH:137][C@@:41]([CH3:26])([CH3:23])[C@H:80](O[C:170]([CH3:21])=O)[C@H:70](O[C:170]([CH3:21])=O)[C@@H:68](O[C:175](=O)[CH:34]([CH3:18])[CH3:20])[C:145](=[CH2:111])[C@@H:68]2O[C:174](=O)[CH2:41][CH:26]([CH3:16])[CH3:12]', '52 53 H 14.74 -10.45 C:17 18.08 -9.23 C:8002 22.36 -14.38 C:9002 24.50 -11.71 C:5004 13.23 -16.19 C:5301 12.02 -14.08 C:2301 7.93 -7.70 C:2004 6.66 -9.69 C:7201 18.53 -16.54 C:7003 16.47 -15.29 C:20 18.08 -5.79 C:18 22.23 -9.60 C:19 21.84 -7.97 C:16 11.79 -7.97 O 22.73 -12.01 O 23.86 -9.45 O 13.25 -12.40 O 10.50 -7.69 O 20.01 -14.11 O 15.53 -5.79 O 13.31 -11.34 O 14.60 -6.77 C:12 18.54 -8.10 C:11 19.95 -8.10 C:5002 14.44 -14.08 C:2002 9.21 -9.65 C:1 13.75 -7.65 O 20.49 -12.88 O 22.11 -11.31 O 15.56 -11.86 O 17.99 -12.88 O 11.79 -9.64 C:8001 21.87 -13.10 C:9001 23.42 -10.83 C:5001 14.44 -12.70 C:2001 10.50 -9.09 C:6 17.52 -10.53 C:7001 18.63 -14.11 C:14 16.09 -7.08 C:5003 13.23 -14.79 C:2003 7.93 -9.10 C:7002 17.87 -15.30 C:13 17.52 -7.08 C:3 13.75 -9.96 C:7 18.54 -11.55 C:5 16.09 -10.53 C:8 19.95 -11.55 C:9 20.96 -10.53 C:10 20.96 -9.11 C:2 12.91 -8.81 C:4 15.11 -9.52 C:15 15.11 -8.10 51 1 -2 2 37 2 3 33 1 4 34 1 5 40 1 6 40 1 7 41 1 8 41 1 9 42 1 10 42 1 43 11 -1 49 12 -2 49 13 -1 50 14 -1 15 33 2 16 34 2 17 35 2 18 36 2 19 38 2 20 39 2 44 21 -1 52 22 -1 23 24 2 23 43 1 24 49 1 25 35 1 25 40 1 26 36 1 26 41 1 27 50 1 27 52 1 28 33 1 47 28 -2 29 34 1 48 29 -2 30 35 1 46 30 -2 31 38 1 45 31 -1 32 36 1 50 32 -2 37 45 1 37 46 1 38 42 1 39 43 1 39 52 1 44 50 1 44 51 1 45 47 1 46 51 1 47 48 1 48 49 1 51 52 1', '52 53 H 14.74 -10.45 C 18.08 -9.23 C 22.36 -14.38 C 24.50 -11.71 C 13.23 -16.19 C 12.02 -14.08 C 7.93 -7.70 C 6.66 -9.69 C 18.53 -16.54 C 16.47 -15.29 C 18.08 -5.79 C 22.23 -9.60 C 21.84 -7.97 C 11.79 -7.97 O 22.73 -12.01 O 23.86 -9.45 O 13.25 -12.40 O 10.50 -7.69 O 20.01 -14.11 O 15.53 -5.79 O 13.31 -11.34 O 14.60 -6.77 C 18.54 -8.10 C 19.95 -8.10 C 14.44 -14.08 C 9.21 -9.65 C 13.75 -7.65 O 20.49 -12.88 O 22.11 -11.31 O 15.56 -11.86 O 17.99 -12.88 O 11.79 -9.64 C 21.87 -13.10 C 23.42 -10.83 C 14.44 -12.70 C 10.50 -9.09 C 17.52 -10.53 C 18.63 -14.11 C 16.09 -7.08 C 13.23 -14.79 C 7.93 -9.10 C 17.87 -15.30 C 17.52 -7.08 C 13.75 -9.96 C 18.54 -11.55 C 16.09 -10.53 C 19.95 -11.55 C 20.96 -10.53 C 20.96 -9.11 C 12.91 -8.81 C 15.11 -9.52 C 15.11 -8.10 51 1 -2 2 37 2 3 33 1 4 34 1 5 40 1 6 40 1 7 41 1 8 41 1 9 42 1 10 42 1 43 11 -1 49 12 -2 49 13 -1 50 14 -1 15 33 2 16 34 2 17 35 2 18 36 2 19 38 2 20 39 2 44 21 -1 52 22 -1 23 24 2 23 43 1 24 49 1 25 35 1 25 40 1 26 36 1 26 41 1 27 50 1 27 52 1 28 33 1 47 28 -2 29 34 1 48 29 -2 30 35 1 46 30 -2 31 38 1 45 31 -1 32 36 1 50 32 -2 37 45 1 37 46 1 38 42 1 39 43 1 39 52 1 44 50 1 44 51 1 45 47 1 46 51 1 47 48 1 48 49 1 51 52 1', '52 53 H 14.74 -10.45 C:111 18.08 -9.23 C:21 22.36 -14.38 C:21 24.50 -11.71 C:16 13.23 -16.19 C:12 12.02 -14.08 C:12 7.93 -7.70 C:16 6.66 -9.69 C:18 18.53 -16.54 C:20 16.47 -15.29 C:20 18.08 -5.79 C:26 22.23 -9.60 C:23 21.84 -7.97 C:20 11.79 -7.97 O 22.73 -12.01 O 23.86 -9.45 O 13.25 -12.40 O 10.50 -7.69 O 20.01 -14.11 O 15.53 -5.79 O 13.31 -11.34 O 14.60 -6.77 C:130 18.54 -8.10 C:137 19.95 -8.10 C:41 14.44 -14.08 C:42 9.21 -9.65 C:51 13.75 -7.65 O 20.49 -12.88 O 22.11 -11.31 O 15.56 -11.86 O 17.99 -12.88 O 11.79 -9.64 C:170 21.87 -13.10 C:170 23.42 -10.83 C:174 14.44 -12.70 C:176 10.50 -9.09 C:145 17.52 -10.53 C:175 18.63 -14.11 C:212 16.09 -7.08 C:26 13.23 -14.79 C:27 7.93 -9.10 C:34 17.87 -15.30 C:44 17.52 -7.08 C:79 13.75 -9.96 C:68 18.54 -11.55 C:68 16.09 -10.53 C:70 19.95 -11.55 C:80 20.96 -10.53 C:41 20.96 -9.11 C:90 12.91 -8.81 C:47 15.11 -9.52 C:89 15.11 -8.10 51 1 -2 2 37 2 3 33 1 4 34 1 5 40 1 6 40 1 7 41 1 8 41 1 9 42 1 10 42 1 43 11 -1 49 12 -2 49 13 -1 50 14 -1 15 33 2 16 34 2 17 35 2 18 36 2 19 38 2 20 39 2 44 21 -1 52 22 -1 23 24 2 23 43 1 24 49 1 25 35 1 25 40 1 26 36 1 26 41 1 27 50 1 27 52 1 28 33 1 47 28 -2 29 34 1 48 29 -2 30 35 1 46 30 -2 31 38 1 45 31 -1 32 36 1 50 32 -2 37 45 1 37 46 1 38 42 1 39 43 1 39 52 1 44 50 1 44 51 1 45 47 1 46 51 1 47 48 1 48 49 1 51 52 1', 'C38H58O13', 722.407, 'C', 'ph52_479_4', 1451, '', '', '1', 36, NULL, NULL),
(8433, '', '(2R,3R,4R,5R,7S,8S,9S,11E,13S,15R)-2,3,5,7,8,9,15-Heptahydroxyjatropha-6(17),11-diene-14-one-2,8,9-triacetate-7-isobutyrate-5-(2-methylbutyrate )', 'Terpenoids', 'Diterpenoids', 'Jatrophanes', '[H][C@:4]12[C@@H:3](O)[C@:2]([CH3:16])(O[C:2001]([CH3:2002])=O)[CH2:1][C@:15]1(O)[C:14](=O)[C@@H:13]([CH3:20])[CH:12]=[CH:11][C@:10]([CH3:19])([CH3:18])[C@H:9](O[C:9001]([CH3:9002])=O)[C@H:8](O[C:8001]([CH3:8002])=O)[C@@H:7](O[C:7001](=O)[CH:7002]([CH3:7003])[CH3:7201])[C:6](=[CH2:17])[C@@H:5]2O[C:5001](=O)[CH2:5002][CH:5003]([CH3:5301])[CH3:5004]', '[H][C@]12[C@@H](O)[C@](C)(OC(C)=O)C[C@]1(O)C(=O)[C@@H](C)C=C[C@](C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(=O)CC(C)C', '[H][C@:47]12[C@@H:78](O)[C@:90]([CH3:20])(O[C:171]([CH3:21])=O)[CH2:52][C@:88]1(O)[C:212](=O)[C@@H:44]([CH3:20])[CH:129]=[CH:138][C@:41]([CH3:23])([CH3:26])[C@H:80](O[C:170]([CH3:21])=O)[C@H:71](O[C:170]([CH3:21])=O)[C@@H:68](O[C:175](=O)[CH:34]([CH3:20])[CH3:18])[C:146](=[CH2:112])[C@@H:68]2O[C:174](=O)[CH2:41][CH:26]([CH3:12])[CH3:16]', '49 50 H 13.45 -10.46 C:17 16.79 -9.24 C:8002 21.08 -14.39 C:9002 23.21 -11.72 C:2002 7.92 -9.66 C:5301 10.73 -14.09 C:5004 11.94 -16.19 C:7003 15.18 -15.31 C:7201 17.25 -16.52 C:20 16.79 -5.80 C:19 20.56 -7.98 C:18 20.95 -9.61 C:16 10.50 -7.98 O 21.45 -12.02 O 22.58 -9.46 O 9.19 -7.70 O 11.96 -12.41 O 18.73 -14.12 O 14.24 -5.80 O 12.02 -11.35 O 13.31 -6.78 C:12 17.25 -8.11 C:11 18.67 -8.11 C:5002 13.15 -14.09 C:1 12.46 -7.66 O 19.21 -12.89 O 20.83 -11.32 O 14.27 -11.87 O 16.70 -12.89 O 10.50 -9.65 C:8001 20.59 -13.11 C:9001 22.14 -10.84 C:2001 9.21 -9.10 C:5001 13.15 -12.71 C:6 16.23 -10.54 C:7001 17.34 -14.12 C:14 14.80 -7.09 C:5003 11.94 -14.79 C:7002 16.58 -15.30 C:13 16.23 -7.09 C:3 12.46 -9.97 C:7 17.25 -11.56 C:5 14.80 -10.54 C:8 18.67 -11.56 C:9 19.68 -10.54 C:10 19.68 -9.12 C:2 11.62 -8.82 C:4 13.82 -9.53 C:15 13.82 -8.11 48 1 -2 2 35 2 3 31 1 4 32 1 5 33 1 6 38 1 7 38 1 8 39 1 9 39 1 40 10 -1 46 11 -1 46 12 -2 47 13 -1 14 31 2 15 32 2 16 33 2 17 34 2 18 36 2 19 37 2 41 20 -1 49 21 -1 22 23 2 22 40 1 23 46 1 24 34 1 24 38 1 25 47 1 25 49 1 26 31 1 44 26 -2 27 32 1 45 27 -2 28 34 1 43 28 -2 29 36 1 42 29 -1 30 33 1 47 30 -2 35 42 1 35 43 1 36 39 1 37 40 1 37 49 1 41 47 1 41 48 1 42 44 1 43 48 1 44 45 1 45 46 1 48 49 1', '49 50 H 13.45 -10.46 C 16.79 -9.24 C 21.08 -14.39 C 23.21 -11.72 C 7.92 -9.66 C 10.73 -14.09 C 11.94 -16.19 C 15.18 -15.31 C 17.25 -16.52 C 16.79 -5.80 C 20.56 -7.98 C 20.95 -9.61 C 10.50 -7.98 O 21.45 -12.02 O 22.58 -9.46 O 9.19 -7.70 O 11.96 -12.41 O 18.73 -14.12 O 14.24 -5.80 O 12.02 -11.35 O 13.31 -6.78 C 17.25 -8.11 C 18.67 -8.11 C 13.15 -14.09 C 12.46 -7.66 O 19.21 -12.89 O 20.83 -11.32 O 14.27 -11.87 O 16.70 -12.89 O 10.50 -9.65 C 20.59 -13.11 C 22.14 -10.84 C 9.21 -9.10 C 13.15 -12.71 C 16.23 -10.54 C 17.34 -14.12 C 14.80 -7.09 C 11.94 -14.79 C 16.58 -15.30 C 16.23 -7.09 C 12.46 -9.97 C 17.25 -11.56 C 14.80 -10.54 C 18.67 -11.56 C 19.68 -10.54 C 19.68 -9.12 C 11.62 -8.82 C 13.82 -9.53 C 13.82 -8.11 48 1 -2 2 35 2 3 31 1 4 32 1 5 33 1 6 38 1 7 38 1 8 39 1 9 39 1 40 10 -1 46 11 -1 46 12 -2 47 13 -1 14 31 2 15 32 2 16 33 2 17 34 2 18 36 2 19 37 2 41 20 -1 49 21 -1 22 23 2 22 40 1 23 46 1 24 34 1 24 38 1 25 47 1 25 49 1 26 31 1 44 26 -2 27 32 1 45 27 -2 28 34 1 43 28 -2 29 36 1 42 29 -1 30 33 1 47 30 -2 35 42 1 35 43 1 36 39 1 37 40 1 37 49 1 41 47 1 41 48 1 42 44 1 43 48 1 44 45 1 45 46 1 48 49 1', '49 50 H 13.45 -10.46 C:112 16.79 -9.24 C:21 21.08 -14.39 C:21 23.21 -11.72 C:21 7.92 -9.66 C:12 10.73 -14.09 C:16 11.94 -16.19 C:20 15.18 -15.31 C:18 17.25 -16.52 C:20 16.79 -5.80 C:23 20.56 -7.98 C:26 20.95 -9.61 C:20 10.50 -7.98 O 21.45 -12.02 O 22.58 -9.46 O 9.19 -7.70 O 11.96 -12.41 O 18.73 -14.12 O 14.24 -5.80 O 12.02 -11.35 O 13.31 -6.78 C:129 17.25 -8.11 C:138 18.67 -8.11 C:41 13.15 -14.09 C:52 12.46 -7.66 O 19.21 -12.89 O 20.83 -11.32 O 14.27 -11.87 O 16.70 -12.89 O 10.50 -9.65 C:170 20.59 -13.11 C:170 22.14 -10.84 C:171 9.21 -9.10 C:174 13.15 -12.71 C:146 16.23 -10.54 C:175 17.34 -14.12 C:212 14.80 -7.09 C:26 11.94 -14.79 C:34 16.58 -15.30 C:44 16.23 -7.09 C:78 12.46 -9.97 C:68 17.25 -11.56 C:68 14.80 -10.54 C:71 18.67 -11.56 C:80 19.68 -10.54 C:41 19.68 -9.12 C:90 11.62 -8.82 C:47 13.82 -9.53 C:88 13.82 -8.11 48 1 -2 2 35 2 3 31 1 4 32 1 5 33 1 6 38 1 7 38 1 8 39 1 9 39 1 40 10 -1 46 11 -1 46 12 -2 47 13 -1 14 31 2 15 32 2 16 33 2 17 34 2 18 36 2 19 37 2 41 20 -1 49 21 -1 22 23 2 22 40 1 23 46 1 24 34 1 24 38 1 25 47 1 25 49 1 26 31 1 44 26 -2 27 32 1 45 27 -2 28 34 1 43 28 -2 29 36 1 42 29 -1 30 33 1 47 30 -2 35 42 1 35 43 1 36 39 1 37 40 1 37 49 1 41 47 1 41 48 1 42 44 1 43 48 1 44 45 1 45 46 1 48 49 1', 'C35H52O13', 680.375, 'C', 'ph52_479_5', 1451, '', '', '1', 36, NULL, NULL),
(8434, '', '(2R,3R,4R,5R,7S,8S,9S,11E,13S,15R)-2,3,5,7,8,9,15-Heptahydroxyjatropha-6(17),11-diene-14-one-7,9-diacetate-8-benzoate-2,3-bis(2-methylbutyrate )', 'Terpenoids', 'Diterpenoids', 'Jatrophanes', '[H][C@@:4]23[C@@H:5](O)[C:6](=[CH2:17])[C@H:7](O[C:7001]([CH3:7002])=O)[C@@H:8](O[C:8001](=O)[c:8002]1[cH:8003][cH:8004][cH:8005][cH:8006][cH:8007]1)[C@@H:9](O[C:9001]([CH3:9002])=O)[C@@:10]([CH3:19])([CH3:18])[CH:11]=[CH:12][C@H:13]([CH3:20])[C:14](=O)[C@@:15]2(O)[CH2:1][C@@:2]([CH3:16])(O[C:2001](=O)[CH2:2002][CH:2003]([CH3:2301])[CH3:2004])[C@@H:3]3O[C:3001](=O)[CH2:3002][CH:3003]([CH3:3301])[CH3:3004]', '[H][C@@]23[C@@H](O)C(=C)[C@H](OC(C)=O)[C@@H](OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@@](C)(C)C=C[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(=O)CC(C)C)[C@@H]3OC(=O)CC(C)C', '[H][C@@:48]23[C@@H:69](O)[C:144](=[CH2:113])[C@H:69](O[C:169]([CH3:21])=O)[C@@H:71](O[C:165](=O)[c:133]1[cH:130][cH:129][cH:128][cH:129][cH:130]1)[C@@H:80](O[C:169]([CH3:21])=O)[C@@:41]([CH3:23])([CH3:26])[CH:137]=[CH:130][C@H:44]([CH3:20])[C:212](=O)[C@@:89]2(O)[CH2:49][C@@:89]([CH3:19])(O[C:176](=O)[CH2:42][CH:27]([CH3:12])[CH3:16])[C@@H:78]3O[C:175](=O)[CH2:41][CH:26]([CH3:12])[CH3:16]', '55 57 H 14.66 -10.21 C:17 17.99 -9.00 C:7002 17.78 -15.04 C:9002 24.39 -11.46 C:3301 9.15 -12.03 C:3004 9.71 -14.42 C:2301 7.94 -7.31 C:2004 6.72 -9.42 C:20 17.99 -5.55 C:19 21.73 -7.73 C:18 22.12 -9.36 C:16 11.72 -7.73 O 19.91 -13.85 O 23.75 -9.21 O 10.91 -10.39 O 10.43 -7.45 O 22.62 -11.76 O 15.45 -5.55 O 15.48 -11.61 O 14.52 -6.53 C:12 18.45 -7.87 C:11 19.86 -7.87 C:8005 23.26 -16.73 C:8004 24.14 -15.64 C:8006 21.88 -16.51 C:8003 23.64 -14.34 C:8007 21.37 -15.21 C:3002 11.47 -12.74 C:2002 9.14 -9.41 C:1 13.67 -7.41 O 17.90 -12.62 O 22.00 -11.06 O 13.22 -11.09 O 20.39 -12.62 O 11.72 -9.40 C:7001 18.54 -13.85 C:9001 23.31 -10.58 C:3001 11.87 -11.41 C:2001 10.43 -8.86 C:6 17.43 -10.28 C:8001 21.76 -12.84 C:14 16.01 -6.84 C:8002 22.25 -14.12 C:3003 10.11 -13.06 C:2003 7.93 -8.72 C:13 17.43 -6.84 C:5 16.01 -10.28 C:7 18.45 -11.30 C:8 19.86 -11.30 C:9 20.86 -10.28 C:3 13.67 -9.72 C:10 20.86 -8.88 C:2 12.82 -8.58 C:4 15.03 -9.28 C:15 15.03 -7.87 54 1 -2 2 40 2 3 36 1 4 37 1 5 44 1 6 44 1 7 45 1 8 45 1 46 9 -1 52 10 -1 52 11 -2 53 12 -1 13 36 2 14 37 2 15 38 2 16 39 2 17 41 2 18 42 2 47 19 -2 55 20 -1 21 22 2 21 46 1 22 52 1 23 24 2 23 25 1 24 26 1 25 27 2 26 43 2 27 43 1 28 38 1 28 44 1 29 39 1 29 45 1 30 53 1 30 55 1 31 36 1 48 31 -1 32 37 1 50 32 -2 33 38 1 51 33 -1 34 41 1 49 34 -2 35 39 1 53 35 -2 40 47 1 40 48 1 41 43 1 42 46 1 42 55 1 47 54 1 48 49 1 49 50 1 50 52 1 51 53 1 51 54 1 54 55 1', '55 57 H 14.66 -10.21 C 17.99 -9.00 C 17.78 -15.04 C 24.39 -11.46 C 9.15 -12.03 C 9.71 -14.42 C 7.94 -7.31 C 6.72 -9.42 C 17.99 -5.55 C 21.73 -7.73 C 22.12 -9.36 C 11.72 -7.73 O 19.91 -13.85 O 23.75 -9.21 O 10.91 -10.39 O 10.43 -7.45 O 22.62 -11.76 O 15.45 -5.55 O 15.48 -11.61 O 14.52 -6.53 C 18.45 -7.87 C 19.86 -7.87 C 23.26 -16.73 C 24.14 -15.64 C 21.88 -16.51 C 23.64 -14.34 C 21.37 -15.21 C 11.47 -12.74 C 9.14 -9.41 C 13.67 -7.41 O 17.90 -12.62 O 22.00 -11.06 O 13.22 -11.09 O 20.39 -12.62 O 11.72 -9.40 C 18.54 -13.85 C 23.31 -10.58 C 11.87 -11.41 C 10.43 -8.86 C 17.43 -10.28 C 21.76 -12.84 C 16.01 -6.84 C 22.25 -14.12 C 10.11 -13.06 C 7.93 -8.72 C 17.43 -6.84 C 16.01 -10.28 C 18.45 -11.30 C 19.86 -11.30 C 20.86 -10.28 C 13.67 -9.72 C 20.86 -8.88 C 12.82 -8.58 C 15.03 -9.28 C 15.03 -7.87 54 1 -2 2 40 2 3 36 1 4 37 1 5 44 1 6 44 1 7 45 1 8 45 1 46 9 -1 52 10 -1 52 11 -2 53 12 -1 13 36 2 14 37 2 15 38 2 16 39 2 17 41 2 18 42 2 47 19 -2 55 20 -1 21 22 2 21 46 1 22 52 1 23 24 2 23 25 1 24 26 1 25 27 2 26 43 2 27 43 1 28 38 1 28 44 1 29 39 1 29 45 1 30 53 1 30 55 1 31 36 1 48 31 -1 32 37 1 50 32 -2 33 38 1 51 33 -1 34 41 1 49 34 -2 35 39 1 53 35 -2 40 47 1 40 48 1 41 43 1 42 46 1 42 55 1 47 54 1 48 49 1 49 50 1 50 52 1 51 53 1 51 54 1 54 55 1', '55 57 H 14.66 -10.21 C:113 17.99 -9.00 C:21 17.78 -15.04 C:21 24.39 -11.46 C:12 9.15 -12.03 C:16 9.71 -14.42 C:12 7.94 -7.31 C:16 6.72 -9.42 C:20 17.99 -5.55 C:23 21.73 -7.73 C:26 22.12 -9.36 C:19 11.72 -7.73 O 19.91 -13.85 O 23.75 -9.21 O 10.91 -10.39 O 10.43 -7.45 O 22.62 -11.76 O 15.45 -5.55 O 15.48 -11.61 O 14.52 -6.53 C:130 18.45 -7.87 C:137 19.86 -7.87 C:128 23.26 -16.73 C:129 24.14 -15.64 C:129 21.88 -16.51 C:130 23.64 -14.34 C:130 21.37 -15.21 C:41 11.47 -12.74 C:42 9.14 -9.41 C:49 13.67 -7.41 O 17.90 -12.62 O 22.00 -11.06 O 13.22 -11.09 O 20.39 -12.62 O 11.72 -9.40 C:169 18.54 -13.85 C:169 23.31 -10.58 C:175 11.87 -11.41 C:176 10.43 -8.86 C:144 17.43 -10.28 C:165 21.76 -12.84 C:212 16.01 -6.84 C:133 22.25 -14.12 C:26 10.11 -13.06 C:27 7.93 -8.72 C:44 17.43 -6.84 C:69 16.01 -10.28 C:69 18.45 -11.30 C:71 19.86 -11.30 C:80 20.86 -10.28 C:78 13.67 -9.72 C:41 20.86 -8.88 C:89 12.82 -8.58 C:48 15.03 -9.28 C:89 15.03 -7.87 54 1 -2 2 40 2 3 36 1 4 37 1 5 44 1 6 44 1 7 45 1 8 45 1 46 9 -1 52 10 -1 52 11 -2 53 12 -1 13 36 2 14 37 2 15 38 2 16 39 2 17 41 2 18 42 2 47 19 -2 55 20 -1 21 22 2 21 46 1 22 52 1 23 24 2 23 25 1 24 26 1 25 27 2 26 43 2 27 43 1 28 38 1 28 44 1 29 39 1 29 45 1 30 53 1 30 55 1 31 36 1 48 31 -1 32 37 1 50 32 -2 33 38 1 51 33 -1 34 41 1 49 34 -2 35 39 1 53 35 -2 40 47 1 40 48 1 41 43 1 42 46 1 42 55 1 47 54 1 48 49 1 49 50 1 50 52 1 51 53 1 51 54 1 54 55 1', 'C41H56O13', 756.439, 'C', 'ph52_479_6', 1451, '', '', '1', 36, NULL, NULL),
(8435, '', '(2R,3R,4R,5R,7S,8S,9S,11E,13S,15R)-2,3,5,7,8,9,15-Heptahydroxyjatropha-6(17),11-diene-14-one-8,9-diacetate-7-isobutyrate-2,3-bis(2-methylbutyrate )', 'Terpenoids', 'Diterpenoids', 'Jatrophanes', '[H][C@@:4]12[C@@H:5](O)[C:6](=[CH2:17])[C@H:7](O[C:7001](=O)[CH:7002]([CH3:7201])[CH3:7003])[C@@H:8](O[C:8001]([CH3:8002])=O)[C@@H:9](O[C:9001]([CH3:9002])=O)[C@@:10]([CH3:19])([CH3:18])[CH:11]=[CH:12][C@H:13]([CH3:20])[C:14](=O)[C@@:15]1(O)[CH2:1][C@@:2]([CH3:16])(O[C:2001](=O)[CH2:2002][CH:2003]([CH3:2301])[CH3:2004])[C@@H:3]2O[C:3001](=O)[CH2:3002][CH:3003]([CH3:3301])[CH3:3004]', '[H][C@@]12[C@@H](O)C(=C)[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](C)(C)C=C[C@H](C)C(=O)[C@@]1(O)C[C@@](C)(OC(=O)CC(C)C)[C@@H]2OC(=O)CC(C)C', '[H][C@@:48]12[C@@H:69](O)[C:145](=[CH2:112])[C@H:68](O[C:175](=O)[CH:34]([CH3:18])[CH3:20])[C@@H:70](O[C:170]([CH3:21])=O)[C@@H:80](O[C:170]([CH3:21])=O)[C@@:41]([CH3:23])([CH3:26])[CH:137]=[CH:129][C@H:44]([CH3:20])[C:212](=O)[C@@:89]1(O)[CH2:49][C@@:89]([CH3:20])(O[C:176](=O)[CH2:42][CH:26]([CH3:12])[CH3:17])[C@@H:78]2O[C:175](=O)[CH2:41][CH:26]([CH3:12])[CH3:16]', '52 53 H 14.66 -10.44 C:17 17.99 -9.23 C:8002 22.26 -14.34 C:9002 24.40 -11.69 C:3301 9.16 -12.26 C:3004 9.72 -14.64 C:2301 7.95 -7.54 C:2004 6.73 -9.65 C:7201 18.45 -16.50 C:7003 16.38 -15.26 C:20 17.99 -5.78 C:19 21.74 -7.96 C:18 22.13 -9.59 C:16 11.73 -7.96 O 22.63 -11.99 O 23.75 -9.44 O 10.92 -10.62 O 10.44 -7.68 O 19.91 -14.07 O 15.45 -5.78 O 15.48 -11.84 O 14.52 -6.76 C:12 18.45 -8.10 C:11 19.86 -8.10 C:3002 11.48 -12.97 C:2002 9.15 -9.64 C:1 13.67 -7.64 O 20.39 -12.85 O 22.01 -11.29 O 17.90 -12.85 O 13.23 -11.32 O 11.73 -9.63 C:8001 21.77 -13.07 C:9001 23.32 -10.81 C:3001 11.88 -11.64 C:2001 10.44 -9.09 C:6 17.43 -10.51 C:7001 18.54 -14.07 C:14 16.01 -7.07 C:3003 10.12 -13.29 C:2003 7.94 -8.95 C:7002 17.78 -15.26 C:13 17.43 -7.07 C:5 16.01 -10.51 C:7 18.45 -11.53 C:8 19.86 -11.53 C:9 20.87 -10.51 C:3 13.67 -9.95 C:10 20.87 -9.11 C:2 12.83 -8.81 C:4 15.03 -9.51 C:15 15.03 -8.10 51 1 -2 2 37 2 3 33 1 4 34 1 5 40 1 6 40 1 7 41 1 8 41 1 9 42 1 10 42 1 43 11 -1 49 12 -1 49 13 -2 50 14 -1 15 33 2 16 34 2 17 35 2 18 36 2 19 38 2 20 39 2 44 21 -2 52 22 -1 23 24 2 23 43 1 24 49 1 25 35 1 25 40 1 26 36 1 26 41 1 27 50 1 27 52 1 28 33 1 46 28 -2 29 34 1 47 29 -2 30 38 1 45 30 -1 31 35 1 48 31 -1 32 36 1 50 32 -2 37 44 1 37 45 1 38 42 1 39 43 1 39 52 1 44 51 1 45 46 1 46 47 1 47 49 1 48 50 1 48 51 1 51 52 1', '52 53 H 14.66 -10.44 C 17.99 -9.23 C 22.26 -14.34 C 24.40 -11.69 C 9.16 -12.26 C 9.72 -14.64 C 7.95 -7.54 C 6.73 -9.65 C 18.45 -16.50 C 16.38 -15.26 C 17.99 -5.78 C 21.74 -7.96 C 22.13 -9.59 C 11.73 -7.96 O 22.63 -11.99 O 23.75 -9.44 O 10.92 -10.62 O 10.44 -7.68 O 19.91 -14.07 O 15.45 -5.78 O 15.48 -11.84 O 14.52 -6.76 C 18.45 -8.10 C 19.86 -8.10 C 11.48 -12.97 C 9.15 -9.64 C 13.67 -7.64 O 20.39 -12.85 O 22.01 -11.29 O 17.90 -12.85 O 13.23 -11.32 O 11.73 -9.63 C 21.77 -13.07 C 23.32 -10.81 C 11.88 -11.64 C 10.44 -9.09 C 17.43 -10.51 C 18.54 -14.07 C 16.01 -7.07 C 10.12 -13.29 C 7.94 -8.95 C 17.78 -15.26 C 17.43 -7.07 C 16.01 -10.51 C 18.45 -11.53 C 19.86 -11.53 C 20.87 -10.51 C 13.67 -9.95 C 20.87 -9.11 C 12.83 -8.81 C 15.03 -9.51 C 15.03 -8.10 51 1 -2 2 37 2 3 33 1 4 34 1 5 40 1 6 40 1 7 41 1 8 41 1 9 42 1 10 42 1 43 11 -1 49 12 -1 49 13 -2 50 14 -1 15 33 2 16 34 2 17 35 2 18 36 2 19 38 2 20 39 2 44 21 -2 52 22 -1 23 24 2 23 43 1 24 49 1 25 35 1 25 40 1 26 36 1 26 41 1 27 50 1 27 52 1 28 33 1 46 28 -2 29 34 1 47 29 -2 30 38 1 45 30 -1 31 35 1 48 31 -1 32 36 1 50 32 -2 37 44 1 37 45 1 38 42 1 39 43 1 39 52 1 44 51 1 45 46 1 46 47 1 47 49 1 48 50 1 48 51 1 51 52 1', '52 53 H 14.66 -10.44 C:112 17.99 -9.23 C:21 22.26 -14.34 C:21 24.40 -11.69 C:12 9.16 -12.26 C:16 9.72 -14.64 C:12 7.95 -7.54 C:17 6.73 -9.65 C:18 18.45 -16.50 C:20 16.38 -15.26 C:20 17.99 -5.78 C:23 21.74 -7.96 C:26 22.13 -9.59 C:20 11.73 -7.96 O 22.63 -11.99 O 23.75 -9.44 O 10.92 -10.62 O 10.44 -7.68 O 19.91 -14.07 O 15.45 -5.78 O 15.48 -11.84 O 14.52 -6.76 C:129 18.45 -8.10 C:137 19.86 -8.10 C:41 11.48 -12.97 C:42 9.15 -9.64 C:49 13.67 -7.64 O 20.39 -12.85 O 22.01 -11.29 O 17.90 -12.85 O 13.23 -11.32 O 11.73 -9.63 C:170 21.77 -13.07 C:170 23.32 -10.81 C:175 11.88 -11.64 C:176 10.44 -9.09 C:145 17.43 -10.51 C:175 18.54 -14.07 C:212 16.01 -7.07 C:26 10.12 -13.29 C:26 7.94 -8.95 C:34 17.78 -15.26 C:44 17.43 -7.07 C:69 16.01 -10.51 C:68 18.45 -11.53 C:70 19.86 -11.53 C:80 20.87 -10.51 C:78 13.67 -9.95 C:41 20.87 -9.11 C:89 12.83 -8.81 C:48 15.03 -9.51 C:89 15.03 -8.10 51 1 -2 2 37 2 3 33 1 4 34 1 5 40 1 6 40 1 7 41 1 8 41 1 9 42 1 10 42 1 43 11 -1 49 12 -1 49 13 -2 50 14 -1 15 33 2 16 34 2 17 35 2 18 36 2 19 38 2 20 39 2 44 21 -2 52 22 -1 23 24 2 23 43 1 24 49 1 25 35 1 25 40 1 26 36 1 26 41 1 27 50 1 27 52 1 28 33 1 46 28 -2 29 34 1 47 29 -2 30 38 1 45 30 -1 31 35 1 48 31 -1 32 36 1 50 32 -2 37 44 1 37 45 1 38 42 1 39 43 1 39 52 1 44 51 1 45 46 1 46 47 1 47 49 1 48 50 1 48 51 1 51 52 1', 'C38H58O13', 722.407, 'C', 'ph52_479_7', 1451, '', '', '1', 36, NULL, NULL),
(8436, '4,20-Dideoxyphorbol 12,13-bis(isobutyrate)', '', 'Terpenoids', 'Diterpenoids', 'Tiglianes', '[H][C@:4]34[CH2:5][C:6]([CH3:20])=[CH:7][C@@:8]2([H])[C@:14]1([H])[C@:15]([CH3:16])([CH3:17])[C@:13]1(O[C:13001](=O)[CH:13002]([CH3:13201])[CH3:13003])[C@H:12](O[C:12001](=O)[CH:12002]([CH3:12201])[CH3:12003])[C@@H:11]([CH3:18])[C@:9]2(O)[C@:10]3([H])[CH:1]=[C:2]([CH3:19])[C:3]4=O', '[H][C@]34CC(C)=C[C@@]2([H])[C@]1([H])[C@](C)(C)[C@]1(OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](C)[C@]2(O)[C@]3([H])C=C(C)C4=O', '[H][C@:45]34[CH2:34][C:139]([CH3:25])=[CH:126][C@@:42]2([H])[C@:36]1([H])[C@:26]([CH3:24])([CH3:17])[C@:65]1(O[C:177](=O)[CH:34]([CH3:19])[CH3:19])[C@H:77](O[C:179](=O)[CH:34]([CH3:19])[CH3:19])[C@@H:42]([CH3:15])[C@:78]2(O)[C@:54]3([H])[CH:160]=[C:136]([CH3:10])[C:210]4=O', '38 41 H 12.80 -14.95 H 14.03 -11.58 H 16.39 -11.78 H 18.37 -12.88 C:20 16.09 -16.63 C:19 10.03 -12.08 C:12201 16.45 -5.62 C:12003 14.02 -5.62 C:13201 21.13 -8.17 C:13003 19.92 -6.07 C:18 13.91 -9.82 C:16 20.20 -12.08 C:17 20.22 -10.63 O 14.02 -8.41 O 17.51 -7.46 O 11.04 -15.05 O 15.19 -13.44 C:7 16.59 -14.20 C:1 12.60 -11.68 C:5 14.13 -15.13 O 16.45 -8.44 O 18.71 -9.59 C:6 15.58 -15.25 C:2 11.43 -12.53 C:12001 15.24 -7.72 C:13001 18.71 -8.17 C:3 11.87 -13.90 C:12002 15.24 -6.32 C:13002 19.92 -7.47 C:11 15.15 -10.57 C:12 16.45 -9.85 C:15 18.96 -11.34 C:4 13.31 -13.90 C:10 13.78 -12.53 C:8 16.40 -12.75 C:14 17.68 -12.05 C:9 15.15 -12.02 C:13 17.68 -10.60 33 1 -1 34 2 -2 35 3 -1 36 4 -2 5 23 1 6 24 1 7 28 1 8 28 1 9 29 1 10 29 1 30 11 -2 32 12 -2 32 13 -1 14 25 2 15 26 2 16 27 2 37 17 -2 18 23 2 18 35 1 19 24 2 19 34 1 20 23 1 20 33 1 21 25 1 31 21 -1 22 26 1 38 22 -2 24 27 1 25 28 1 26 29 1 27 33 1 30 31 1 30 37 1 31 38 1 32 36 1 32 38 1 33 34 1 34 37 1 35 36 1 35 37 1 36 38 1', '38 41 H 12.80 -14.95 H 14.03 -11.58 H 16.39 -11.78 H 18.37 -12.88 C 16.09 -16.63 C 10.03 -12.08 C 16.45 -5.62 C 14.02 -5.62 C 21.13 -8.17 C 19.92 -6.07 C 13.91 -9.82 C 20.20 -12.08 C 20.22 -10.63 O 14.02 -8.41 O 17.51 -7.46 O 11.04 -15.05 O 15.19 -13.44 C 16.59 -14.20 C 12.60 -11.68 C 14.13 -15.13 O 16.45 -8.44 O 18.71 -9.59 C 15.58 -15.25 C 11.43 -12.53 C 15.24 -7.72 C 18.71 -8.17 C 11.87 -13.90 C 15.24 -6.32 C 19.92 -7.47 C 15.15 -10.57 C 16.45 -9.85 C 18.96 -11.34 C 13.31 -13.90 C 13.78 -12.53 C 16.40 -12.75 C 17.68 -12.05 C 15.15 -12.02 C 17.68 -10.60 33 1 -1 34 2 -2 35 3 -1 36 4 -2 5 23 1 6 24 1 7 28 1 8 28 1 9 29 1 10 29 1 30 11 -2 32 12 -2 32 13 -1 14 25 2 15 26 2 16 27 2 37 17 -2 18 23 2 18 35 1 19 24 2 19 34 1 20 23 1 20 33 1 21 25 1 31 21 -1 22 26 1 38 22 -2 24 27 1 25 28 1 26 29 1 27 33 1 30 31 1 30 37 1 31 38 1 32 36 1 32 38 1 33 34 1 34 37 1 35 36 1 35 37 1 36 38 1', '38 41 H 12.80 -14.95 H 14.03 -11.58 H 16.39 -11.78 H 18.37 -12.88 C:25 16.09 -16.63 C:10 10.03 -12.08 C:19 16.45 -5.62 C:19 14.02 -5.62 C:19 21.13 -8.17 C:19 19.92 -6.07 C:15 13.91 -9.82 C:24 20.20 -12.08 C:17 20.22 -10.63 O 14.02 -8.41 O 17.51 -7.46 O 11.04 -15.05 O 15.19 -13.44 C:126 16.59 -14.20 C:160 12.60 -11.68 C:34 14.13 -15.13 O 16.45 -8.44 O 18.71 -9.59 C:139 15.58 -15.25 C:136 11.43 -12.53 C:179 15.24 -7.72 C:177 18.71 -8.17 C:210 11.87 -13.90 C:34 15.24 -6.32 C:34 19.92 -7.47 C:42 15.15 -10.57 C:77 16.45 -9.85 C:26 18.96 -11.34 C:45 13.31 -13.90 C:54 13.78 -12.53 C:42 16.40 -12.75 C:36 17.68 -12.05 C:78 15.15 -12.02 C:65 17.68 -10.60 33 1 -1 34 2 -2 35 3 -1 36 4 -2 5 23 1 6 24 1 7 28 1 8 28 1 9 29 1 10 29 1 30 11 -2 32 12 -2 32 13 -1 14 25 2 15 26 2 16 27 2 37 17 -2 18 23 2 18 35 1 19 24 2 19 34 1 20 23 1 20 33 1 21 25 1 31 21 -1 22 26 1 38 22 -2 24 27 1 25 28 1 26 29 1 27 33 1 30 31 1 30 37 1 31 38 1 32 36 1 32 38 1 33 34 1 34 37 1 35 36 1 35 37 1 36 38 1', 'C28H40O6', 472.328, 'C', 'ph52_479_8', 1451, '', '', '1', 36, NULL, NULL),
(8437, '4-Deoxyphorbol 12,13-bis(isobutyrate)', '', 'Terpenoids', 'Diterpenoids', 'Tiglianes', '[H][C@:4]34[CH2:5][C:6]([CH2:20]O)=[CH:7][C@@:8]2([H])[C@:14]1([H])[C@@:15]([CH3:17])([CH3:16])[C@:13]1(O[C:13001](=O)[CH:13002]([CH3:13003])[CH3:13201])[C@H:12](O[C:12001](=O)[CH:12002]([CH3:12003])[CH3:12201])[C@@H:11]([CH3:18])[C@:9]2(O)[C@:10]3([H])[CH:1]=[C:2]([CH3:19])[C:3]4=O', '[H][C@]34CC(CO)=C[C@@]2([H])[C@]1([H])[C@@](C)(C)[C@]1(OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](C)[C@]2(O)[C@]3([H])C=C(C)C4=O', '[H][C@:44]34[CH2:30][C:142]([CH2:68]O)=[CH:127][C@@:42]2([H])[C@:36]1([H])[C@@:26]([CH3:17])([CH3:24])[C@:65]1(O[C:177](=O)[CH:34]([CH3:19])[CH3:19])[C@H:77](O[C:179](=O)[CH:34]([CH3:19])[CH3:19])[C@@H:42]([CH3:15])[C@:78]2(O)[C@:54]3([H])[CH:160]=[C:136]([CH3:10])[C:210]4=O', '39 42 H 12.81 -14.46 H 14.03 -11.09 H 16.39 -11.29 H 18.37 -12.39 C:19 10.05 -11.59 C:12003 14.03 -5.10 C:12201 16.44 -5.10 C:13003 19.93 -5.55 C:13201 21.14 -7.67 C:18 13.91 -9.33 C:17 20.21 -10.14 C:16 20.21 -11.59 O 14.03 -7.92 O 17.51 -6.95 O 11.05 -14.56 O 15.20 -17.21 O 15.20 -12.95 C:1 12.61 -11.19 C:7 16.58 -13.71 C:20 16.08 -16.13 C:5 14.13 -14.64 O 16.44 -7.95 O 18.71 -9.10 C:2 11.44 -12.04 C:6 15.57 -14.76 C:12001 15.20 -7.22 C:13001 18.71 -7.67 C:3 11.88 -13.41 C:12002 15.20 -5.80 C:13002 19.93 -6.96 C:11 15.20 -10.08 C:12 16.44 -9.36 C:15 18.96 -10.85 C:4 13.31 -13.41 C:10 13.78 -12.04 C:8 16.39 -12.26 C:14 17.68 -11.56 C:9 15.20 -11.53 C:13 17.68 -10.11 34 1 -1 35 2 -2 36 3 -1 37 4 -2 5 24 1 6 29 1 7 29 1 8 30 1 9 30 1 31 10 -2 33 11 -1 33 12 -2 13 26 2 14 27 2 15 28 2 16 20 1 38 17 -2 18 24 2 18 35 1 19 25 2 19 36 1 20 25 1 21 25 1 21 34 1 22 26 1 32 22 -1 23 27 1 39 23 -2 24 28 1 26 29 1 27 30 1 28 34 1 31 32 1 31 38 1 32 39 1 33 37 1 33 39 1 34 35 1 35 38 1 36 37 1 36 38 1 37 39 1', '39 42 H 12.81 -14.46 H 14.03 -11.09 H 16.39 -11.29 H 18.37 -12.39 C 10.05 -11.59 C 14.03 -5.10 C 16.44 -5.10 C 19.93 -5.55 C 21.14 -7.67 C 13.91 -9.33 C 20.21 -10.14 C 20.21 -11.59 O 14.03 -7.92 O 17.51 -6.95 O 11.05 -14.56 O 15.20 -17.21 O 15.20 -12.95 C 12.61 -11.19 C 16.58 -13.71 C 16.08 -16.13 C 14.13 -14.64 O 16.44 -7.95 O 18.71 -9.10 C 11.44 -12.04 C 15.57 -14.76 C 15.20 -7.22 C 18.71 -7.67 C 11.88 -13.41 C 15.20 -5.80 C 19.93 -6.96 C 15.20 -10.08 C 16.44 -9.36 C 18.96 -10.85 C 13.31 -13.41 C 13.78 -12.04 C 16.39 -12.26 C 17.68 -11.56 C 15.20 -11.53 C 17.68 -10.11 34 1 -1 35 2 -2 36 3 -1 37 4 -2 5 24 1 6 29 1 7 29 1 8 30 1 9 30 1 31 10 -2 33 11 -1 33 12 -2 13 26 2 14 27 2 15 28 2 16 20 1 38 17 -2 18 24 2 18 35 1 19 25 2 19 36 1 20 25 1 21 25 1 21 34 1 22 26 1 32 22 -1 23 27 1 39 23 -2 24 28 1 26 29 1 27 30 1 28 34 1 31 32 1 31 38 1 32 39 1 33 37 1 33 39 1 34 35 1 35 38 1 36 37 1 36 38 1 37 39 1', '39 42 H 12.81 -14.46 H 14.03 -11.09 H 16.39 -11.29 H 18.37 -12.39 C:10 10.05 -11.59 C:19 14.03 -5.10 C:19 16.44 -5.10 C:19 19.93 -5.55 C:19 21.14 -7.67 C:15 13.91 -9.33 C:17 20.21 -10.14 C:24 20.21 -11.59 O 14.03 -7.92 O 17.51 -6.95 O 11.05 -14.56 O 15.20 -17.21 O 15.20 -12.95 C:160 12.61 -11.19 C:127 16.58 -13.71 C:68 16.08 -16.13 C:30 14.13 -14.64 O 16.44 -7.95 O 18.71 -9.10 C:136 11.44 -12.04 C:142 15.57 -14.76 C:179 15.20 -7.22 C:177 18.71 -7.67 C:210 11.88 -13.41 C:34 15.20 -5.80 C:34 19.93 -6.96 C:42 15.20 -10.08 C:77 16.44 -9.36 C:26 18.96 -10.85 C:44 13.31 -13.41 C:54 13.78 -12.04 C:42 16.39 -12.26 C:36 17.68 -11.56 C:78 15.20 -11.53 C:65 17.68 -10.11 34 1 -1 35 2 -2 36 3 -1 37 4 -2 5 24 1 6 29 1 7 29 1 8 30 1 9 30 1 31 10 -2 33 11 -1 33 12 -2 13 26 2 14 27 2 15 28 2 16 20 1 38 17 -2 18 24 2 18 35 1 19 25 2 19 36 1 20 25 1 21 25 1 21 34 1 22 26 1 32 22 -1 23 27 1 39 23 -2 24 28 1 26 29 1 27 30 1 28 34 1 31 32 1 31 38 1 32 39 1 33 37 1 33 39 1 34 35 1 35 38 1 36 37 1 36 38 1 37 39 1', 'C28H40O7', 488.327, 'C', 'ph52_479_9', 1451, '', '', '1', 36, NULL, NULL),
(8438, '17-Acetoxy-4-deoxyphorbol 12,13-bis(isobutyrate)', '', 'Terpenoids', 'Diterpenoids', 'Tiglianes', '[H][C@:4]34[CH2:5][C:6]([CH2:20]O)=[CH:7][C@@:8]2([H])[C@:14]1([H])[C@:15]([CH3:16])([CH2:17]O[C:17001]([CH3:17002])=O)[C@:13]1(O[C:13001](=O)[CH:13002]([CH3:13201])[CH3:13003])[C@H:12](O[C:12001](=O)[CH:12002]([CH3:12201])[CH3:12003])[C@@H:11]([CH3:18])[C@:9]2(O)[C@:10]3([H])[CH:1]=[C:2]([CH3:19])[C:3]4=O', '[H][C@]34CC(CO)=C[C@@]2([H])[C@]1([H])[C@](C)(COC(C)=O)[C@]1(OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](C)[C@]2(O)[C@]3([H])C=C(C)C4=O', '[H][C@:44]34[CH2:29][C:142]([CH2:67]O)=[CH:125][C@@:42]2([H])[C@:36]1([H])[C@:30]([CH3:9999])([CH2:63]O[C:171]([CH3:21])=O)[C@:65]1(O[C:176](=O)[CH:34]([CH3:19])[CH3:19])[C@H:76](O[C:179](=O)[CH:34]([CH3:19])[CH3:19])[C@@H:42]([CH3:15])[C@:9999]2(O)[C@:54]3([H])[CH:160]=[C:137]([CH3:10])[C:210]4=O', '43 46 H 11.44 -14.44 H 12.66 -11.06 H 15.03 -11.26 H 17.01 -12.36 C:17002 22.49 -10.86 C:19 8.68 -11.56 C:12201 15.09 -5.10 C:12003 12.65 -5.10 C:13201 19.78 -7.66 C:13003 18.57 -5.55 C:18 12.54 -9.31 C:16 18.85 -11.56 O 21.30 -8.75 O 12.65 -7.90 O 16.15 -6.95 O 9.68 -14.54 O 13.84 -17.19 O 13.83 -12.93 C:1 11.24 -11.16 C:7 15.23 -13.69 C:20 14.73 -16.12 C:17 18.87 -10.12 C:5 12.77 -14.62 O 20.07 -10.83 O 15.09 -7.93 O 17.35 -9.08 C:17001 21.29 -10.15 C:2 10.07 -12.01 C:6 14.22 -14.74 C:12001 13.88 -7.21 C:13001 17.35 -7.66 C:3 10.51 -13.39 C:12002 13.88 -5.80 C:13002 18.57 -6.96 C:11 13.79 -10.06 C:12 15.09 -9.34 C:4 11.94 -13.39 C:10 12.41 -12.01 C:8 15.04 -12.23 C:15 17.60 -10.82 C:14 16.32 -11.53 C:9 13.79 -11.50 C:13 16.32 -10.09 37 1 -1 38 2 -2 39 3 -1 41 4 -2 5 27 1 6 28 1 7 33 1 8 33 1 9 34 1 10 34 1 35 11 -2 40 12 -2 13 27 2 14 30 2 15 31 2 16 32 2 17 21 1 42 18 -2 19 28 2 19 38 1 20 29 2 20 39 1 21 29 1 22 24 1 40 22 -1 23 29 1 23 37 1 24 27 1 25 30 1 36 25 -1 26 31 1 43 26 -2 28 32 1 30 33 1 31 34 1 32 37 1 35 36 1 35 42 1 36 43 1 37 38 1 38 42 1 39 41 1 39 42 1 40 41 1 40 43 1 41 43 1', '43 46 H 11.44 -14.44 H 12.66 -11.06 H 15.03 -11.26 H 17.01 -12.36 C 22.49 -10.86 C 8.68 -11.56 C 15.09 -5.10 C 12.65 -5.10 C 19.78 -7.66 C 18.57 -5.55 C 12.54 -9.31 C 18.85 -11.56 O 21.30 -8.75 O 12.65 -7.90 O 16.15 -6.95 O 9.68 -14.54 O 13.84 -17.19 O 13.83 -12.93 C 11.24 -11.16 C 15.23 -13.69 C 14.73 -16.12 C 18.87 -10.12 C 12.77 -14.62 O 20.07 -10.83 O 15.09 -7.93 O 17.35 -9.08 C 21.29 -10.15 C 10.07 -12.01 C 14.22 -14.74 C 13.88 -7.21 C 17.35 -7.66 C 10.51 -13.39 C 13.88 -5.80 C 18.57 -6.96 C 13.79 -10.06 C 15.09 -9.34 C 11.94 -13.39 C 12.41 -12.01 C 15.04 -12.23 C 17.60 -10.82 C 16.32 -11.53 C 13.79 -11.50 C 16.32 -10.09 37 1 -1 38 2 -2 39 3 -1 41 4 -2 5 27 1 6 28 1 7 33 1 8 33 1 9 34 1 10 34 1 35 11 -2 40 12 -2 13 27 2 14 30 2 15 31 2 16 32 2 17 21 1 42 18 -2 19 28 2 19 38 1 20 29 2 20 39 1 21 29 1 22 24 1 40 22 -1 23 29 1 23 37 1 24 27 1 25 30 1 36 25 -1 26 31 1 43 26 -2 28 32 1 30 33 1 31 34 1 32 37 1 35 36 1 35 42 1 36 43 1 37 38 1 38 42 1 39 41 1 39 42 1 40 41 1 40 43 1 41 43 1', '43 46 H 11.44 -14.44 H 12.66 -11.06 H 15.03 -11.26 H 17.01 -12.36 C:21 22.49 -10.86 C:10 8.68 -11.56 C:19 15.09 -5.10 C:19 12.65 -5.10 C:19 19.78 -7.66 C:19 18.57 -5.55 C:15 12.54 -9.31 C 18.85 -11.56 O 21.30 -8.75 O 12.65 -7.90 O 16.15 -6.95 O 9.68 -14.54 O 13.84 -17.19 O 13.83 -12.93 C:160 11.24 -11.16 C:125 15.23 -13.69 C:67 14.73 -16.12 C:63 18.87 -10.12 C:29 12.77 -14.62 O 20.07 -10.83 O 15.09 -7.93 O 17.35 -9.08 C:171 21.29 -10.15 C:137 10.07 -12.01 C:142 14.22 -14.74 C:179 13.88 -7.21 C:176 17.35 -7.66 C:210 10.51 -13.39 C:34 13.88 -5.80 C:34 18.57 -6.96 C:42 13.79 -10.06 C:76 15.09 -9.34 C:44 11.94 -13.39 C:54 12.41 -12.01 C:42 15.04 -12.23 C:30 17.60 -10.82 C:36 16.32 -11.53 C 13.79 -11.50 C:65 16.32 -10.09 37 1 -1 38 2 -2 39 3 -1 41 4 -2 5 27 1 6 28 1 7 33 1 8 33 1 9 34 1 10 34 1 35 11 -2 40 12 -2 13 27 2 14 30 2 15 31 2 16 32 2 17 21 1 42 18 -2 19 28 2 19 38 1 20 29 2 20 39 1 21 29 1 22 24 1 40 22 -1 23 29 1 23 37 1 24 27 1 25 30 1 36 25 -1 26 31 1 43 26 -2 28 32 1 30 33 1 31 34 1 32 37 1 35 36 1 35 42 1 36 43 1 37 38 1 38 42 1 39 41 1 39 42 1 40 41 1 40 43 1 41 43 1', 'C30H42O9', 546.347, 'C', 'ph52_479_10', 1451, '', '', '1', 36, NULL, NULL),
(8439, '17-Acetoxy-4,20-dideoxyphorbol 12,13-bis(isobutyrate)', '', 'Terpenoids', 'Diterpenoids', 'Tiglianes', '[H][C@:4]34[CH2:5][C:6]([CH3:20])=[CH:7][C@@:8]2([H])[C@:14]1([H])[C@:15]([CH3:16])([CH2:17]O[C:17001]([CH3:17002])=O)[C@:13]1(O[C:13001](=O)[CH:13002]([CH3:13003])[CH3:13201])[C@H:12](O[C:12001](=O)[CH:12002]([CH3:12003])[CH3:12201])[C@@H:11]([CH3:18])[C@:9]2(O)[C@:10]3([H])[CH:1]=[C:2]([CH3:19])[C:3]4=O', '[H][C@]34CC(C)=C[C@@]2([H])[C@]1([H])[C@](C)(COC(C)=O)[C@]1(OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](C)[C@]2(O)[C@]3([H])C=C(C)C4=O', '[H][C@:44]34[CH2:34][C:139]([CH3:25])=[CH:125][C@@:43]2([H])[C@:37]1([H])[C@:30]([CH3:20])([CH2:64]O[C:171]([CH3:21])=O)[C@:65]1(O[C:176](=O)[CH:34]([CH3:19])[CH3:19])[C@H:76](O[C:179](=O)[CH:34]([CH3:19])[CH3:19])[C@@H:43]([CH3:15])[C@:78]2(O)[C@:54]3([H])[CH:159]=[C:137]([CH3:10])[C:210]4=O', '42 45 H 11.43 -14.99 H 12.65 -11.61 H 15.02 -11.81 H 16.99 -12.91 C:17002 22.47 -11.41 C:20 14.72 -16.66 C:19 8.67 -12.11 C:12003 12.64 -5.65 C:12201 15.07 -5.65 C:13003 18.55 -6.10 C:13201 19.76 -8.21 C:18 12.53 -9.86 C:16 18.83 -12.11 O 21.28 -9.30 O 12.64 -8.45 O 16.13 -7.50 O 9.67 -15.09 O 13.82 -13.48 C:7 15.21 -14.24 C:1 11.23 -11.71 C:17 18.85 -10.67 C:5 12.76 -15.17 O 20.05 -11.38 O 15.07 -8.48 O 17.33 -9.63 C:17001 21.27 -10.70 C:6 14.21 -15.29 C:2 10.06 -12.56 C:12001 13.87 -7.76 C:13001 17.33 -8.21 C:3 10.50 -13.94 C:12002 13.87 -6.35 C:13002 18.55 -7.51 C:11 13.78 -10.61 C:12 15.07 -9.89 C:4 11.93 -13.94 C:10 12.40 -12.56 C:8 15.03 -12.78 C:15 17.58 -11.37 C:14 16.30 -12.08 C:9 13.78 -12.05 C:13 16.30 -10.64 36 1 -1 37 2 -2 38 3 -1 40 4 -2 5 26 1 6 27 1 7 28 1 8 32 1 9 32 1 10 33 1 11 33 1 34 12 -2 39 13 -2 14 26 2 15 29 2 16 30 2 17 31 2 41 18 -2 19 27 2 19 38 1 20 28 2 20 37 1 21 23 1 39 21 -1 22 27 1 22 36 1 23 26 1 24 29 1 35 24 -1 25 30 1 42 25 -2 28 31 1 29 32 1 30 33 1 31 36 1 34 35 1 34 41 1 35 42 1 36 37 1 37 41 1 38 40 1 38 41 1 39 40 1 39 42 1 40 42 1', '42 45 H 11.43 -14.99 H 12.65 -11.61 H 15.02 -11.81 H 16.99 -12.91 C 22.47 -11.41 C 14.72 -16.66 C 8.67 -12.11 C 12.64 -5.65 C 15.07 -5.65 C 18.55 -6.10 C 19.76 -8.21 C 12.53 -9.86 C 18.83 -12.11 O 21.28 -9.30 O 12.64 -8.45 O 16.13 -7.50 O 9.67 -15.09 O 13.82 -13.48 C 15.21 -14.24 C 11.23 -11.71 C 18.85 -10.67 C 12.76 -15.17 O 20.05 -11.38 O 15.07 -8.48 O 17.33 -9.63 C 21.27 -10.70 C 14.21 -15.29 C 10.06 -12.56 C 13.87 -7.76 C 17.33 -8.21 C 10.50 -13.94 C 13.87 -6.35 C 18.55 -7.51 C 13.78 -10.61 C 15.07 -9.89 C 11.93 -13.94 C 12.40 -12.56 C 15.03 -12.78 C 17.58 -11.37 C 16.30 -12.08 C 13.78 -12.05 C 16.30 -10.64 36 1 -1 37 2 -2 38 3 -1 40 4 -2 5 26 1 6 27 1 7 28 1 8 32 1 9 32 1 10 33 1 11 33 1 34 12 -2 39 13 -2 14 26 2 15 29 2 16 30 2 17 31 2 41 18 -2 19 27 2 19 38 1 20 28 2 20 37 1 21 23 1 39 21 -1 22 27 1 22 36 1 23 26 1 24 29 1 35 24 -1 25 30 1 42 25 -2 28 31 1 29 32 1 30 33 1 31 36 1 34 35 1 34 41 1 35 42 1 36 37 1 37 41 1 38 40 1 38 41 1 39 40 1 39 42 1 40 42 1', '42 45 H 11.43 -14.99 H 12.65 -11.61 H 15.02 -11.81 H 16.99 -12.91 C:21 22.47 -11.41 C:25 14.72 -16.66 C:10 8.67 -12.11 C:19 12.64 -5.65 C:19 15.07 -5.65 C:19 18.55 -6.10 C:19 19.76 -8.21 C:15 12.53 -9.86 C:20 18.83 -12.11 O 21.28 -9.30 O 12.64 -8.45 O 16.13 -7.50 O 9.67 -15.09 O 13.82 -13.48 C:125 15.21 -14.24 C:159 11.23 -11.71 C:64 18.85 -10.67 C:34 12.76 -15.17 O 20.05 -11.38 O 15.07 -8.48 O 17.33 -9.63 C:171 21.27 -10.70 C:139 14.21 -15.29 C:137 10.06 -12.56 C:179 13.87 -7.76 C:176 17.33 -8.21 C:210 10.50 -13.94 C:34 13.87 -6.35 C:34 18.55 -7.51 C:43 13.78 -10.61 C:76 15.07 -9.89 C:44 11.93 -13.94 C:54 12.40 -12.56 C:43 15.03 -12.78 C:30 17.58 -11.37 C:37 16.30 -12.08 C:78 13.78 -12.05 C:65 16.30 -10.64 36 1 -1 37 2 -2 38 3 -1 40 4 -2 5 26 1 6 27 1 7 28 1 8 32 1 9 32 1 10 33 1 11 33 1 34 12 -2 39 13 -2 14 26 2 15 29 2 16 30 2 17 31 2 41 18 -2 19 27 2 19 38 1 20 28 2 20 37 1 21 23 1 39 21 -1 22 27 1 22 36 1 23 26 1 24 29 1 35 24 -1 25 30 1 42 25 -2 28 31 1 29 32 1 30 33 1 31 36 1 34 35 1 34 41 1 35 42 1 36 37 1 37 41 1 38 40 1 38 41 1 39 40 1 39 42 1 40 42 1', 'C30H42O8', 530.348, 'C', 'ph52_479_11', 1451, '', '', '1', 36, 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
(8440, '4-deoxyphorbol 12,13-bis(isobutyrate) 20-acetate', '', 'Terpenoids', 'Diterpenoids', 'Tiglianes', '[H][C@:4]34[CH2:5][C:6]([CH2:20]O[C:20001]([CH3:20002])=O)=[CH:7][C@@:8]2([H])[C@:14]1([H])[C@@:15]([CH3:17])([CH3:16])[C@:13]1(O[C:13001](=O)[CH:13002]([CH3:13201])[CH3:13003])[C@H:12](O[C:12001](=O)[CH:12002]([CH3:12201])[CH3:12003])[C@@H:11]([CH3:18])[C@:9]2(O)[C@:10]3([H])[CH:1]=[C:2]([CH3:19])[C:3]4=O', '[H][C@]34CC(COC(C)=O)=C[C@@]2([H])[C@]1([H])[C@@](C)(C)[C@]1(OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](C)[C@]2(O)[C@]3([H])C=C(C)C4=O', '[H][C@:44]34[CH2:30][C:137]([CH2:69]O[C:169]([CH3:21])=O)=[CH:130][C@@:42]2([H])[C@:36]1([H])[C@@:26]([CH3:17])([CH3:24])[C@:65]1(O[C:176](=O)[CH:34]([CH3:19])[CH3:19])[C@H:76](O[C:179](=O)[CH:34]([CH3:19])[CH3:19])[C@@H:42]([CH3:15])[C@:78]2(O)[C@:54]3([H])[CH:160]=[C:137]([CH3:10])[C:210]4=O', '42 45 H 12.77 -13.81 H 13.99 -10.42 H 16.36 -10.62 H 18.33 -11.72 C:20002 19.61 -16.64 C:19 10.00 -10.92 C:12201 16.41 -4.48 C:12003 13.98 -4.48 C:13201 21.10 -7.04 C:13003 19.89 -4.93 C:18 13.87 -8.68 C:17 20.19 -9.49 C:16 20.17 -10.92 O 17.54 -17.85 O 13.98 -7.28 O 17.47 -6.33 O 11.00 -13.91 O 15.16 -12.30 C:1 12.57 -10.52 C:7 16.55 -13.06 C:20 16.06 -15.44 C:5 14.10 -13.99 O 17.46 -15.44 O 16.41 -7.31 O 18.67 -8.45 C:20001 18.21 -16.63 C:2 11.39 -11.37 C:6 15.55 -14.11 C:12001 15.21 -6.59 C:13001 18.67 -7.04 C:3 11.83 -12.76 C:12002 15.21 -5.18 C:13002 19.89 -6.34 C:11 15.12 -9.43 C:12 16.41 -8.71 C:15 18.92 -10.18 C:4 13.27 -12.76 C:10 13.74 -11.37 C:8 16.37 -11.59 C:14 17.64 -10.89 C:9 15.12 -10.86 C:13 17.64 -9.46 37 1 -1 38 2 -2 39 3 -1 40 4 -2 5 26 1 6 27 1 7 32 1 8 32 1 9 33 1 10 33 1 34 11 -2 36 12 -1 36 13 -2 14 26 2 15 29 2 16 30 2 17 31 2 41 18 -2 19 27 2 19 38 1 20 28 2 20 39 1 21 23 1 21 28 1 22 28 1 22 37 1 23 26 1 24 29 1 35 24 -1 25 30 1 42 25 -2 27 31 1 29 32 1 30 33 1 31 37 1 34 35 1 34 41 1 35 42 1 36 40 1 36 42 1 37 38 1 38 41 1 39 40 1 39 41 1 40 42 1', '42 45 H 12.77 -13.81 H 13.99 -10.42 H 16.36 -10.62 H 18.33 -11.72 C 19.61 -16.64 C 10.00 -10.92 C 16.41 -4.48 C 13.98 -4.48 C 21.10 -7.04 C 19.89 -4.93 C 13.87 -8.68 C 20.19 -9.49 C 20.17 -10.92 O 17.54 -17.85 O 13.98 -7.28 O 17.47 -6.33 O 11.00 -13.91 O 15.16 -12.30 C 12.57 -10.52 C 16.55 -13.06 C 16.06 -15.44 C 14.10 -13.99 O 17.46 -15.44 O 16.41 -7.31 O 18.67 -8.45 C 18.21 -16.63 C 11.39 -11.37 C 15.55 -14.11 C 15.21 -6.59 C 18.67 -7.04 C 11.83 -12.76 C 15.21 -5.18 C 19.89 -6.34 C 15.12 -9.43 C 16.41 -8.71 C 18.92 -10.18 C 13.27 -12.76 C 13.74 -11.37 C 16.37 -11.59 C 17.64 -10.89 C 15.12 -10.86 C 17.64 -9.46 37 1 -1 38 2 -2 39 3 -1 40 4 -2 5 26 1 6 27 1 7 32 1 8 32 1 9 33 1 10 33 1 34 11 -2 36 12 -1 36 13 -2 14 26 2 15 29 2 16 30 2 17 31 2 41 18 -2 19 27 2 19 38 1 20 28 2 20 39 1 21 23 1 21 28 1 22 28 1 22 37 1 23 26 1 24 29 1 35 24 -1 25 30 1 42 25 -2 27 31 1 29 32 1 30 33 1 31 37 1 34 35 1 34 41 1 35 42 1 36 40 1 36 42 1 37 38 1 38 41 1 39 40 1 39 41 1 40 42 1', '42 45 H 12.77 -13.81 H 13.99 -10.42 H 16.36 -10.62 H 18.33 -11.72 C:21 19.61 -16.64 C:10 10.00 -10.92 C:19 16.41 -4.48 C:19 13.98 -4.48 C:19 21.10 -7.04 C:19 19.89 -4.93 C:15 13.87 -8.68 C:17 20.19 -9.49 C:24 20.17 -10.92 O 17.54 -17.85 O 13.98 -7.28 O 17.47 -6.33 O 11.00 -13.91 O 15.16 -12.30 C:160 12.57 -10.52 C:130 16.55 -13.06 C:69 16.06 -15.44 C:30 14.10 -13.99 O 17.46 -15.44 O 16.41 -7.31 O 18.67 -8.45 C:169 18.21 -16.63 C:137 11.39 -11.37 C:137 15.55 -14.11 C:179 15.21 -6.59 C:176 18.67 -7.04 C:210 11.83 -12.76 C:34 15.21 -5.18 C:34 19.89 -6.34 C:42 15.12 -9.43 C:76 16.41 -8.71 C:26 18.92 -10.18 C:44 13.27 -12.76 C:54 13.74 -11.37 C:42 16.37 -11.59 C:36 17.64 -10.89 C:78 15.12 -10.86 C:65 17.64 -9.46 37 1 -1 38 2 -2 39 3 -1 40 4 -2 5 26 1 6 27 1 7 32 1 8 32 1 9 33 1 10 33 1 34 11 -2 36 12 -1 36 13 -2 14 26 2 15 29 2 16 30 2 17 31 2 41 18 -2 19 27 2 19 38 1 20 28 2 20 39 1 21 23 1 21 28 1 22 28 1 22 37 1 23 26 1 24 29 1 35 24 -1 25 30 1 42 25 -2 27 31 1 29 32 1 30 33 1 31 37 1 34 35 1 34 41 1 35 42 1 36 40 1 36 42 1 37 38 1 38 41 1 39 40 1 39 41 1 40 42 1', 'C30H42O8', 530.348, 'C', 'ph52_479_12', 1451, '', '', '1', 36, NULL, NULL),
(8441, '4-Epi-4-deoxyphorbol 12,13-bis(isobutyrate)', '', 'Terpenoids', 'Diterpenoids', 'Tiglianes', '[H][C@@:4]34[CH2:5][C:6]([CH2:20]O)=[CH:7][C@@:8]2([H])[C@:14]1([H])[C@@:15]([CH3:17])([CH3:16])[C@:13]1(O[C:13001](=O)[CH:13002]([CH3:13003])[CH3:13201])[C@H:12](O[C:12001](=O)[CH:12002]([CH3:12003])[CH3:12201])[C@@H:11]([CH3:18])[C@:9]2(O)[C@:10]3([H])[CH:1]=[C:2]([CH3:19])[C:3]4=O', '[H][C@@]34CC(CO)=C[C@@]2([H])[C@]1([H])[C@@](C)(C)[C@]1(OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](C)[C@]2(O)[C@]3([H])C=C(C)C4=O', '[H][C@@:50]34[CH2:25][C:137]([CH2:69]O)=[CH:127][C@@:41]2([H])[C@:37]1([H])[C@@:25]([CH3:17])([CH3:24])[C@:65]1(O[C:177](=O)[CH:34]([CH3:19])[CH3:19])[C@H:75](O[C:179](=O)[CH:34]([CH3:19])[CH3:19])[C@@H:43]([CH3:12])[C@:78]2(O)[C@:47]3([H])[CH:156]=[C:143]([CH3:11])[C:213]4=O', '39 42 H 12.89 -14.34 H 14.01 -11.06 H 16.38 -11.26 H 18.36 -12.36 C:19 10.02 -11.56 C:12003 14.01 -5.05 C:12201 16.43 -5.05 C:13003 19.93 -5.51 C:13201 21.14 -7.63 C:18 13.89 -9.29 C:17 20.21 -10.11 C:16 20.21 -11.56 O 14.01 -7.88 O 17.50 -6.91 O 11.02 -14.54 O 15.19 -17.20 O 15.19 -12.93 C:1 12.58 -11.16 C:7 16.57 -13.69 C:20 16.07 -16.12 C:5 14.11 -14.62 O 16.43 -7.91 O 18.70 -9.06 C:2 11.41 -12.01 C:6 15.56 -14.75 C:12001 15.19 -7.18 C:13001 18.70 -7.63 C:3 11.85 -13.39 C:12002 15.19 -5.76 C:13002 19.93 -6.92 C:11 15.19 -10.05 C:12 16.43 -9.32 C:15 18.95 -10.82 C:4 13.29 -13.39 C:10 13.76 -12.01 C:8 16.38 -12.23 C:14 17.67 -11.53 C:9 15.19 -11.50 C:13 17.67 -10.08 34 1 -2 35 2 -2 36 3 -1 37 4 -2 5 24 1 6 29 1 7 29 1 8 30 1 9 30 1 31 10 -2 33 11 -1 33 12 -2 13 26 2 14 27 2 15 28 2 16 20 1 38 17 -2 18 24 2 18 35 1 19 25 2 19 36 1 20 25 1 21 25 1 21 34 1 22 26 1 32 22 -1 23 27 1 39 23 -2 24 28 1 26 29 1 27 30 1 28 34 1 31 32 1 31 38 1 32 39 1 33 37 1 33 39 1 34 35 1 35 38 1 36 37 1 36 38 1 37 39 1', '39 42 H 12.89 -14.34 H 14.01 -11.06 H 16.38 -11.26 H 18.36 -12.36 C 10.02 -11.56 C 14.01 -5.05 C 16.43 -5.05 C 19.93 -5.51 C 21.14 -7.63 C 13.89 -9.29 C 20.21 -10.11 C 20.21 -11.56 O 14.01 -7.88 O 17.50 -6.91 O 11.02 -14.54 O 15.19 -17.20 O 15.19 -12.93 C 12.58 -11.16 C 16.57 -13.69 C 16.07 -16.12 C 14.11 -14.62 O 16.43 -7.91 O 18.70 -9.06 C 11.41 -12.01 C 15.56 -14.75 C 15.19 -7.18 C 18.70 -7.63 C 11.85 -13.39 C 15.19 -5.76 C 19.93 -6.92 C 15.19 -10.05 C 16.43 -9.32 C 18.95 -10.82 C 13.29 -13.39 C 13.76 -12.01 C 16.38 -12.23 C 17.67 -11.53 C 15.19 -11.50 C 17.67 -10.08 34 1 -2 35 2 -2 36 3 -1 37 4 -2 5 24 1 6 29 1 7 29 1 8 30 1 9 30 1 31 10 -2 33 11 -1 33 12 -2 13 26 2 14 27 2 15 28 2 16 20 1 38 17 -2 18 24 2 18 35 1 19 25 2 19 36 1 20 25 1 21 25 1 21 34 1 22 26 1 32 22 -1 23 27 1 39 23 -2 24 28 1 26 29 1 27 30 1 28 34 1 31 32 1 31 38 1 32 39 1 33 37 1 33 39 1 34 35 1 35 38 1 36 37 1 36 38 1 37 39 1', '39 42 H 12.89 -14.34 H 14.01 -11.06 H 16.38 -11.26 H 18.36 -12.36 C:11 10.02 -11.56 C:19 14.01 -5.05 C:19 16.43 -5.05 C:19 19.93 -5.51 C:19 21.14 -7.63 C:12 13.89 -9.29 C:17 20.21 -10.11 C:24 20.21 -11.56 O 14.01 -7.88 O 17.50 -6.91 O 11.02 -14.54 O 15.19 -17.20 O 15.19 -12.93 C:156 12.58 -11.16 C:127 16.57 -13.69 C:69 16.07 -16.12 C:25 14.11 -14.62 O 16.43 -7.91 O 18.70 -9.06 C:143 11.41 -12.01 C:137 15.56 -14.75 C:179 15.19 -7.18 C:177 18.70 -7.63 C:213 11.85 -13.39 C:34 15.19 -5.76 C:34 19.93 -6.92 C:43 15.19 -10.05 C:75 16.43 -9.32 C:25 18.95 -10.82 C:50 13.29 -13.39 C:47 13.76 -12.01 C:41 16.38 -12.23 C:37 17.67 -11.53 C:78 15.19 -11.50 C:65 17.67 -10.08 34 1 -2 35 2 -2 36 3 -1 37 4 -2 5 24 1 6 29 1 7 29 1 8 30 1 9 30 1 31 10 -2 33 11 -1 33 12 -2 13 26 2 14 27 2 15 28 2 16 20 1 38 17 -2 18 24 2 18 35 1 19 25 2 19 36 1 20 25 1 21 25 1 21 34 1 22 26 1 32 22 -1 23 27 1 39 23 -2 24 28 1 26 29 1 27 30 1 28 34 1 31 32 1 31 38 1 32 39 1 33 37 1 33 39 1 34 35 1 35 38 1 36 37 1 36 38 1 37 39 1', 'C28H40O7', 488.327, 'C', 'ph52_479_13', 1451, '', '', '1', 36, NULL, NULL),
(8442, '', '3,12-O-b-D-diglucopyranosyl-11,16-dihydroxyabieta-8,11,13-triene', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@@:5]35[CH2:6][CH2:7][c:8]2[cH:14][c:13]([C@H:15]([CH3:16])[CH2:17]O)[c:12](O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[c:11](O)[c:9]2[C@@:10]3([CH3:20])[CH2:1][CH2:2][C@H:3](O[C@@H:201]4O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]4O)[C@@:4]5([CH3:19])[CH3:18]', '[H][C@@]35CCc2cc([C@H](C)CO)c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@]5(C)C', '[H][C@@:55]35[CH2:20][CH2:34][c:135]2[cH:119][c:137]([C@H:35]([CH3:19])[CH2:69]O)[c:143](O[C@@H:108]1O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:76]1O)[c:149](O)[c:135]2[C@@:41]3([CH3:20])[CH2:36][CH2:28][C@H:91](O[C@@H:107]4O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:76]4O)[C@@:41]5([CH3:18])[CH3:29]', '47 51 H 16.17 -15.96 C:16 21.09 -9.33 C:19 13.91 -16.71 C:18 15.91 -16.81 C:20 16.17 -12.17 O 23.52 -10.72 O 12.59 -8.67 O 8.89 -10.84 O 16.22 -10.71 O 16.19 -5.18 O 7.66 -15.73 O 13.79 -6.57 O 7.66 -12.95 O 18.63 -6.58 O 10.11 -17.14 C:14 19.88 -12.89 C:17 22.33 -11.45 C:106 13.79 -9.37 C:206 10.10 -11.54 C:7 18.64 -15.05 C:2 13.72 -13.62 C:6 17.41 -15.75 C:1 14.94 -12.89 O 18.64 -9.37 O 16.20 -9.37 O 11.31 -13.64 O 12.53 -15.76 C:8 18.64 -13.62 C:11 17.41 -11.45 C:13 19.88 -11.45 C:12 18.64 -10.78 C:9 17.41 -12.89 C:15 21.09 -10.78 C:103 16.20 -6.58 C:203 8.88 -15.04 C:104 15.00 -7.27 C:204 8.88 -13.64 C:102 17.42 -7.27 C:202 10.10 -15.74 C:105 15.00 -8.67 C:205 10.10 -12.94 C:101 17.42 -8.67 C:201 11.31 -15.04 C:3 13.72 -15.05 C:4 14.94 -15.75 C:5 16.17 -15.05 C:10 16.17 -13.62 46 1 -2 33 2 -2 45 3 -1 45 4 -2 47 5 -1 6 17 1 7 18 1 8 19 1 9 29 1 34 10 -2 35 11 -1 36 12 -1 37 13 -2 38 14 -1 39 15 -2 16 28 1 16 30 2 17 33 1 40 18 -2 41 19 -1 20 22 1 20 28 1 21 23 1 21 44 1 22 46 1 23 47 1 24 31 1 42 24 -2 25 40 1 25 42 1 26 41 1 26 43 1 43 27 -1 44 27 -1 28 32 2 29 31 2 29 32 1 30 31 1 30 33 1 32 47 1 34 36 1 34 38 1 35 37 1 35 39 1 36 40 1 37 41 1 38 42 1 39 43 1 44 45 1 45 46 1 46 47 1', '47 51 H 16.17 -15.96 C 21.09 -9.33 C 13.91 -16.71 C 15.91 -16.81 C 16.17 -12.17 O 23.52 -10.72 O 12.59 -8.67 O 8.89 -10.84 O 16.22 -10.71 O 16.19 -5.18 O 7.66 -15.73 O 13.79 -6.57 O 7.66 -12.95 O 18.63 -6.58 O 10.11 -17.14 C 19.88 -12.89 C 22.33 -11.45 C 13.79 -9.37 C 10.10 -11.54 C 18.64 -15.05 C 13.72 -13.62 C 17.41 -15.75 C 14.94 -12.89 O 18.64 -9.37 O 16.20 -9.37 O 11.31 -13.64 O 12.53 -15.76 C 18.64 -13.62 C 17.41 -11.45 C 19.88 -11.45 C 18.64 -10.78 C 17.41 -12.89 C 21.09 -10.78 C 16.20 -6.58 C 8.88 -15.04 C 15.00 -7.27 C 8.88 -13.64 C 17.42 -7.27 C 10.10 -15.74 C 15.00 -8.67 C 10.10 -12.94 C 17.42 -8.67 C 11.31 -15.04 C 13.72 -15.05 C 14.94 -15.75 C 16.17 -15.05 C 16.17 -13.62 46 1 -2 33 2 -2 45 3 -1 45 4 -2 47 5 -1 6 17 1 7 18 1 8 19 1 9 29 1 34 10 -2 35 11 -1 36 12 -1 37 13 -2 38 14 -1 39 15 -2 16 28 1 16 30 2 17 33 1 40 18 -2 41 19 -1 20 22 1 20 28 1 21 23 1 21 44 1 22 46 1 23 47 1 24 31 1 42 24 -2 25 40 1 25 42 1 26 41 1 26 43 1 43 27 -1 44 27 -1 28 32 2 29 31 2 29 32 1 30 31 1 30 33 1 32 47 1 34 36 1 34 38 1 35 37 1 35 39 1 36 40 1 37 41 1 38 42 1 39 43 1 44 45 1 45 46 1 46 47 1', '47 51 H 16.17 -15.96 C:19 21.09 -9.33 C:18 13.91 -16.71 C:29 15.91 -16.81 C:20 16.17 -12.17 O 23.52 -10.72 O 12.59 -8.67 O 8.89 -10.84 O 16.22 -10.71 O 16.19 -5.18 O 7.66 -15.73 O 13.79 -6.57 O 7.66 -12.95 O 18.63 -6.58 O 10.11 -17.14 C:119 19.88 -12.89 C:69 22.33 -11.45 C:63 13.79 -9.37 C:63 10.10 -11.54 C:34 18.64 -15.05 C:28 13.72 -13.62 C:20 17.41 -15.75 C:36 14.94 -12.89 O 18.64 -9.37 O 16.20 -9.37 O 11.31 -13.64 O 12.53 -15.76 C:135 18.64 -13.62 C:149 17.41 -11.45 C:137 19.88 -11.45 C:143 18.64 -10.78 C:135 17.41 -12.89 C:35 21.09 -10.78 C:79 16.20 -6.58 C:79 8.88 -15.04 C:72 15.00 -7.27 C:72 8.88 -13.64 C:76 17.42 -7.27 C:76 10.10 -15.74 C:78 15.00 -8.67 C:78 10.10 -12.94 C:108 17.42 -8.67 C:107 11.31 -15.04 C:91 13.72 -15.05 C:41 14.94 -15.75 C:55 16.17 -15.05 C:41 16.17 -13.62 46 1 -2 33 2 -2 45 3 -1 45 4 -2 47 5 -1 6 17 1 7 18 1 8 19 1 9 29 1 34 10 -2 35 11 -1 36 12 -1 37 13 -2 38 14 -1 39 15 -2 16 28 1 16 30 2 17 33 1 40 18 -2 41 19 -1 20 22 1 20 28 1 21 23 1 21 44 1 22 46 1 23 47 1 24 31 1 42 24 -2 25 40 1 25 42 1 26 41 1 26 43 1 43 27 -1 44 27 -1 28 32 2 29 31 2 29 32 1 30 31 1 30 33 1 32 47 1 34 36 1 34 38 1 35 37 1 35 39 1 36 40 1 37 41 1 38 42 1 39 43 1 44 45 1 45 46 1 46 47 1', 'C32H50O14', 658.342, 'M', 'np08_755_2', 1339, '', '', '1', 1, NULL, NULL),
(8443, '19-O-b-D-carboxyglucopyranosyl-12-O-b-D-glucopyranosyl-11,16-dihydroxyabieta-8,11,13-triene', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@@:5]34[CH2:6][CH2:7][c:8]2[cH:14][c:13]([C@H:15]([CH3:16])[CH2:17]O)[c:12](O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[c:11](O)[c:9]2[C@@:10]3([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]4([CH3:18])[C:19](=O)O[C@@H:201]5O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]5O', '[H][C@@]34CCc2cc([C@H](C)CO)c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2[C@@]3(C)CCC[C@]4(C)C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O', '[H][C@@:57]34[CH2:23][CH2:35][c:136]2[cH:119][c:137]([C@H:35]([CH3:19])[CH2:69]O)[c:144](O[C@@H:108]1O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:76]1O)[c:150](O)[c:134]2[C@@:42]3([CH3:18])[CH2:38][CH2:21][CH2:39][C@:46]4([CH3:30])[C:179](=O)O[C@@H:96]5O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:75]5O', '48 52 H 16.24 -14.05 C:16 21.16 -7.43 C:18 15.98 -14.90 C:20 16.24 -10.27 O 14.29 -16.16 O 23.58 -8.82 O 7.60 -14.11 O 12.65 -6.77 O 16.29 -8.81 O 11.22 -19.04 O 16.26 -3.27 O 8.53 -18.22 O 13.86 -4.66 O 13.27 -17.12 O 18.69 -4.67 C:14 19.94 -10.99 C:2 13.79 -11.72 C:17 22.39 -9.55 C:206 7.91 -15.47 C:106 13.86 -7.47 C:7 18.70 -13.14 C:3 13.79 -13.14 C:1 15.01 -10.99 C:6 17.47 -13.84 O 12.64 -14.39 O 18.70 -7.47 O 10.28 -14.94 O 16.27 -7.47 C:19 13.98 -14.80 C:8 18.70 -11.72 C:11 17.47 -9.55 C:13 19.94 -9.55 C:12 18.70 -8.88 C:9 17.47 -10.99 C:15 21.16 -8.88 C:203 10.91 -17.67 C:103 16.27 -4.67 C:204 9.56 -17.26 C:104 15.07 -5.37 C:202 11.93 -16.71 C:102 17.48 -5.37 C:205 9.25 -15.89 C:105 15.07 -6.77 C:201 11.62 -15.35 C:101 17.48 -6.77 C:4 15.01 -13.84 C:5 16.24 -13.14 C:10 16.24 -11.72 47 1 -2 35 2 -2 46 3 -2 48 4 -1 5 29 2 6 18 1 7 19 1 8 20 1 9 31 1 36 10 -1 37 11 -2 38 12 -2 39 13 -1 40 14 -2 41 15 -1 16 30 1 16 32 2 17 22 1 17 23 1 18 35 1 42 19 -1 43 20 -2 21 24 1 21 30 1 22 46 1 23 48 1 24 47 1 25 29 1 44 25 -1 26 33 1 45 26 -2 27 42 1 27 44 1 28 43 1 28 45 1 46 29 -1 30 34 2 31 33 2 31 34 1 32 33 1 32 35 1 34 48 1 36 38 1 36 40 1 37 39 1 37 41 1 38 42 1 39 43 1 40 44 1 41 45 1 46 47 1 47 48 1', '48 52 H 16.24 -14.05 C 21.16 -7.43 C 15.98 -14.90 C 16.24 -10.27 O 14.29 -16.16 O 23.58 -8.82 O 7.60 -14.11 O 12.65 -6.77 O 16.29 -8.81 O 11.22 -19.04 O 16.26 -3.27 O 8.53 -18.22 O 13.86 -4.66 O 13.27 -17.12 O 18.69 -4.67 C 19.94 -10.99 C 13.79 -11.72 C 22.39 -9.55 C 7.91 -15.47 C 13.86 -7.47 C 18.70 -13.14 C 13.79 -13.14 C 15.01 -10.99 C 17.47 -13.84 O 12.64 -14.39 O 18.70 -7.47 O 10.28 -14.94 O 16.27 -7.47 C 13.98 -14.80 C 18.70 -11.72 C 17.47 -9.55 C 19.94 -9.55 C 18.70 -8.88 C 17.47 -10.99 C 21.16 -8.88 C 10.91 -17.67 C 16.27 -4.67 C 9.56 -17.26 C 15.07 -5.37 C 11.93 -16.71 C 17.48 -5.37 C 9.25 -15.89 C 15.07 -6.77 C 11.62 -15.35 C 17.48 -6.77 C 15.01 -13.84 C 16.24 -13.14 C 16.24 -11.72 47 1 -2 35 2 -2 46 3 -2 48 4 -1 5 29 2 6 18 1 7 19 1 8 20 1 9 31 1 36 10 -1 37 11 -2 38 12 -2 39 13 -1 40 14 -2 41 15 -1 16 30 1 16 32 2 17 22 1 17 23 1 18 35 1 42 19 -1 43 20 -2 21 24 1 21 30 1 22 46 1 23 48 1 24 47 1 25 29 1 44 25 -1 26 33 1 45 26 -2 27 42 1 27 44 1 28 43 1 28 45 1 46 29 -1 30 34 2 31 33 2 31 34 1 32 33 1 32 35 1 34 48 1 36 38 1 36 40 1 37 39 1 37 41 1 38 42 1 39 43 1 40 44 1 41 45 1 46 47 1 47 48 1', '48 52 H 16.24 -14.05 C:19 21.16 -7.43 C:30 15.98 -14.90 C:18 16.24 -10.27 O 14.29 -16.16 O 23.58 -8.82 O 7.60 -14.11 O 12.65 -6.77 O 16.29 -8.81 O 11.22 -19.04 O 16.26 -3.27 O 8.53 -18.22 O 13.86 -4.66 O 13.27 -17.12 O 18.69 -4.67 C:119 19.94 -10.99 C:21 13.79 -11.72 C:69 22.39 -9.55 C:63 7.91 -15.47 C:63 13.86 -7.47 C:35 18.70 -13.14 C:39 13.79 -13.14 C:38 15.01 -10.99 C:23 17.47 -13.84 O 12.64 -14.39 O 18.70 -7.47 O 10.28 -14.94 O 16.27 -7.47 C:179 13.98 -14.80 C:136 18.70 -11.72 C:150 17.47 -9.55 C:137 19.94 -9.55 C:144 18.70 -8.88 C:134 17.47 -10.99 C:35 21.16 -8.88 C:79 10.91 -17.67 C:79 16.27 -4.67 C:72 9.56 -17.26 C:72 15.07 -5.37 C:75 11.93 -16.71 C:76 17.48 -5.37 C:79 9.25 -15.89 C:78 15.07 -6.77 C:96 11.62 -15.35 C:108 17.48 -6.77 C:46 15.01 -13.84 C:57 16.24 -13.14 C:42 16.24 -11.72 47 1 -2 35 2 -2 46 3 -2 48 4 -1 5 29 2 6 18 1 7 19 1 8 20 1 9 31 1 36 10 -1 37 11 -2 38 12 -2 39 13 -1 40 14 -2 41 15 -1 16 30 1 16 32 2 17 22 1 17 23 1 18 35 1 42 19 -1 43 20 -2 21 24 1 21 30 1 22 46 1 23 48 1 24 47 1 25 29 1 44 25 -1 26 33 1 45 26 -2 27 42 1 27 44 1 28 43 1 28 45 1 46 29 -1 30 34 2 31 33 2 31 34 1 32 33 1 32 35 1 34 48 1 36 38 1 36 40 1 37 39 1 37 41 1 38 42 1 39 43 1 40 44 1 41 45 1 46 47 1 47 48 1', 'C32H48O15', 672.341, 'M', 'np08_755_3', 1339, '', '', '1', 1, NULL, NULL),
(8444, '', '11,16-dihydroxy-12-O-b-D-glucopyranosyl-17(15-->16),18(4-->)-abeo-4-carboxy-3,8,11,13-abietatetraen-7-one', 'Terpenoids', 'Diterpenoids', 'Abeo-Abietanes', '[H][C@@:5]34[CH2:6][C:7](=O)[c:8]2[c:14](O)[c:13]([CH2:15][CH:16]([CH3:17])O)[c:12](O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[c:11](O)[c:9]2[C@@:10]3([CH3:20])[CH2:1][CH2:2][C:3]([CH3:19])=[C:4]4[C:18](=O)O', '[H][C@@]34CC(=O)c2c(O)c(CC(C)O)c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2[C@@]3(C)CCC(C)=C4C(=O)O', '[H][C@@:42]34[CH2:38][C:202](=O)[c:129]2[c:122](O)[c:132]([CH2:39][CH:68]([CH3:22])O)[c:149](O[C@@H:106]1O[C@H:76]([CH2:61]O)[C@@H:69](O)[C@H:77](O)[C@H:74]1O)[c:149](O)[c:139]2[C@@:38]3([CH3:15])[CH2:31][CH2:28][C:128]([CH3:20])=[C:133]4[C:179](=O)O', '39 42 H 13.74 -15.71 C:19 10.06 -15.40 C:17 21.13 -10.43 C:20 13.74 -11.85 O 11.22 -17.48 O 17.40 -15.39 O 10.17 -8.24 O 13.67 -17.51 O 18.63 -13.24 O 13.81 -10.42 O 19.91 -12.51 O 11.40 -6.15 O 13.89 -4.77 O 16.27 -6.21 C:106 11.39 -8.95 C:2 11.25 -13.30 C:1 12.49 -12.57 C:15 18.66 -10.44 C:6 14.96 -15.42 O 16.20 -9.07 O 13.82 -8.99 C:3 11.25 -14.70 C:18 12.49 -16.80 C:7 16.20 -14.70 C:4 12.49 -15.42 C:14 17.44 -12.57 C:11 14.96 -11.13 C:13 17.44 -11.13 C:12 16.20 -10.44 C:8 16.20 -13.30 C:9 14.96 -12.57 C:16 19.91 -11.13 C:105 12.62 -8.26 C:104 12.62 -6.85 C:103 13.89 -6.18 C:102 15.05 -6.91 C:101 15.05 -8.32 C:5 13.74 -14.70 C:10 13.74 -13.30 38 1 -2 2 22 1 3 32 1 39 4 -1 5 23 2 6 24 2 7 15 1 8 23 1 9 26 1 10 27 1 11 32 1 34 12 -1 35 13 -2 36 14 -1 33 15 -2 16 17 1 16 22 1 17 39 1 18 28 1 18 32 1 19 24 1 19 38 1 20 29 1 37 20 -2 21 33 1 21 37 1 22 25 2 23 25 1 24 30 1 25 38 1 26 28 2 26 30 1 27 29 2 27 31 1 28 29 1 30 31 2 31 39 1 33 34 1 34 35 1 35 36 1 36 37 1 38 39 1', '39 42 H 13.74 -15.71 C 10.06 -15.40 C 21.13 -10.43 C 13.74 -11.85 O 11.22 -17.48 O 17.40 -15.39 O 10.17 -8.24 O 13.67 -17.51 O 18.63 -13.24 O 13.81 -10.42 O 19.91 -12.51 O 11.40 -6.15 O 13.89 -4.77 O 16.27 -6.21 C 11.39 -8.95 C 11.25 -13.30 C 12.49 -12.57 C 18.66 -10.44 C 14.96 -15.42 O 16.20 -9.07 O 13.82 -8.99 C 11.25 -14.70 C 12.49 -16.80 C 16.20 -14.70 C 12.49 -15.42 C 17.44 -12.57 C 14.96 -11.13 C 17.44 -11.13 C 16.20 -10.44 C 16.20 -13.30 C 14.96 -12.57 C 19.91 -11.13 C 12.62 -8.26 C 12.62 -6.85 C 13.89 -6.18 C 15.05 -6.91 C 15.05 -8.32 C 13.74 -14.70 C 13.74 -13.30 38 1 -2 2 22 1 3 32 1 39 4 -1 5 23 2 6 24 2 7 15 1 8 23 1 9 26 1 10 27 1 11 32 1 34 12 -1 35 13 -2 36 14 -1 33 15 -2 16 17 1 16 22 1 17 39 1 18 28 1 18 32 1 19 24 1 19 38 1 20 29 1 37 20 -2 21 33 1 21 37 1 22 25 2 23 25 1 24 30 1 25 38 1 26 28 2 26 30 1 27 29 2 27 31 1 28 29 1 30 31 2 31 39 1 33 34 1 34 35 1 35 36 1 36 37 1 38 39 1', '39 42 H 13.74 -15.71 C:20 10.06 -15.40 C:22 21.13 -10.43 C:15 13.74 -11.85 O 11.22 -17.48 O 17.40 -15.39 O 10.17 -8.24 O 13.67 -17.51 O 18.63 -13.24 O 13.81 -10.42 O 19.91 -12.51 O 11.40 -6.15 O 13.89 -4.77 O 16.27 -6.21 C:61 11.39 -8.95 C:28 11.25 -13.30 C:31 12.49 -12.57 C:39 18.66 -10.44 C:38 14.96 -15.42 O 16.20 -9.07 O 13.82 -8.99 C:128 11.25 -14.70 C:179 12.49 -16.80 C:202 16.20 -14.70 C:133 12.49 -15.42 C:122 17.44 -12.57 C:149 14.96 -11.13 C:132 17.44 -11.13 C:149 16.20 -10.44 C:129 16.20 -13.30 C:139 14.96 -12.57 C:68 19.91 -11.13 C:76 12.62 -8.26 C:69 12.62 -6.85 C:77 13.89 -6.18 C:74 15.05 -6.91 C:106 15.05 -8.32 C:42 13.74 -14.70 C:38 13.74 -13.30 38 1 -2 2 22 1 3 32 1 39 4 -1 5 23 2 6 24 2 7 15 1 8 23 1 9 26 1 10 27 1 11 32 1 34 12 -1 35 13 -2 36 14 -1 33 15 -2 16 17 1 16 22 1 17 39 1 18 28 1 18 32 1 19 24 1 19 38 1 20 29 1 37 20 -2 21 33 1 21 37 1 22 25 2 23 25 1 24 30 1 25 38 1 26 28 2 26 30 1 27 29 2 27 31 1 28 29 1 30 31 2 31 39 1 33 34 1 34 35 1 35 36 1 36 37 1 38 39 1', 'C26H34O12', 538.279, 'A+W', 'np08_755_4', 1339, '', '', '1', 1, NULL, NULL),
(8445, '19-Hydroxyteuvincenone F', '', 'Terpenoids', 'Diterpenoids', 'Abeo-Abietanes', '[CH3:19][C:3]4=[C:4]([CH2:18]O)[C:5]3=[CH:6][C:7](=O)[c:8]2[c:14](O)[c:13]1[cH:15][c:16]([CH3:17])o[c:12]1[c:11](O)[c:9]2[C@@:10]3([CH3:20])[CH2:1][C:2]4=O', 'CC4=C(CO)C3=CC(=O)c2c(O)c1cc(C)oc1c(O)c2[C@@]3(C)CC4=O', '[CH3:12][C:139]4=[C:149]([CH2:60]O)[C:162]3=[CH:125][C:192](=O)[c:110]2[c:158](O)[c:121]1[cH:102][c:155]([CH3:14])o[c:156]1[c:131](O)[c:137]2[C@@:44]3([CH3:28])[CH2:48][C:200]4=O', '26 29 C:19 11.35 -13.90 C:17 19.75 -6.28 C:20 14.99 -10.36 O 18.62 -13.89 O 11.31 -11.11 O 12.54 -15.98 O 19.86 -11.75 O 15.05 -8.95 C:6 16.22 -13.92 C:15 19.65 -8.71 C:18 13.76 -15.28 C:1 13.76 -11.07 O 17.72 -7.64 C:7 17.43 -13.21 C:3 12.54 -13.21 C:2 12.54 -11.80 C:5 14.99 -13.21 C:4 13.76 -13.92 C:16 19.07 -7.47 C:14 18.66 -11.07 C:11 16.22 -9.65 C:8 17.43 -11.80 C:9 16.22 -11.07 C:13 18.66 -9.65 C:12 17.43 -8.96 C:10 14.99 -11.80 1 15 1 2 19 1 26 3 -1 4 14 2 5 16 2 6 11 1 7 20 1 8 21 1 9 14 1 9 17 2 10 19 2 10 24 1 11 18 1 12 16 1 12 26 1 13 19 1 13 25 1 14 22 1 15 16 1 15 18 2 17 18 1 17 26 1 20 22 1 20 24 2 21 23 1 21 25 2 22 23 2 23 26 1 24 25 1', '26 29 C 11.35 -13.90 C 19.75 -6.28 C 14.99 -10.36 O 18.62 -13.89 O 11.31 -11.11 O 12.54 -15.98 O 19.86 -11.75 O 15.05 -8.95 C 16.22 -13.92 C 19.65 -8.71 C 13.76 -15.28 C 13.76 -11.07 O 17.72 -7.64 C 17.43 -13.21 C 12.54 -13.21 C 12.54 -11.80 C 14.99 -13.21 C 13.76 -13.92 C 19.07 -7.47 C 18.66 -11.07 C 16.22 -9.65 C 17.43 -11.80 C 16.22 -11.07 C 18.66 -9.65 C 17.43 -8.96 C 14.99 -11.80 1 15 1 2 19 1 26 3 -1 4 14 2 5 16 2 6 11 1 7 20 1 8 21 1 9 14 1 9 17 2 10 19 2 10 24 1 11 18 1 12 16 1 12 26 1 13 19 1 13 25 1 14 22 1 15 16 1 15 18 2 17 18 1 17 26 1 20 22 1 20 24 2 21 23 1 21 25 2 22 23 2 23 26 1 24 25 1', '26 29 C:12 11.35 -13.90 C:14 19.75 -6.28 C:28 14.99 -10.36 O 18.62 -13.89 O 11.31 -11.11 O 12.54 -15.98 O 19.86 -11.75 O 15.05 -8.95 C:125 16.22 -13.92 C:102 19.65 -8.71 C:60 13.76 -15.28 C:48 13.76 -11.07 O 17.72 -7.64 C:192 17.43 -13.21 C:139 12.54 -13.21 C:200 12.54 -11.80 C:162 14.99 -13.21 C:149 13.76 -13.92 C:155 19.07 -7.47 C:158 18.66 -11.07 C:131 16.22 -9.65 C:110 17.43 -11.80 C:137 16.22 -11.07 C:121 18.66 -9.65 C:156 17.43 -8.96 C:44 14.99 -11.80 1 15 1 2 19 1 26 3 -1 4 14 2 5 16 2 6 11 1 7 20 1 8 21 1 9 14 1 9 17 2 10 19 2 10 24 1 11 18 1 12 16 1 12 26 1 13 19 1 13 25 1 14 22 1 15 16 1 15 18 2 17 18 1 17 26 1 20 22 1 20 24 2 21 23 1 21 25 2 22 23 2 23 26 1 24 25 1', 'C20H18O6', 354.21, 'C', 'np08_755_5', 1339, '', '', '1', 1, NULL, NULL),
(8446, '', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@@:5]34[CH2:6][CH2:7][c:8]2[cH:14][c:13]([C@H:15]([CH3:16])[CH2:17]O)[c:12](O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[c:11](O)[c:9]2[C@@:10]3([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]4([CH3:18])[CH2:19]O[C@@H:201]5O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]5O', '[H][C@@]34CCc2cc([C@H](C)CO)c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2[C@@]3(C)CCC[C@]4(C)CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O', '[H][C@@:56]34[CH2:21][CH2:35][c:136]2[cH:119][c:137]([C@H:35]([CH3:19])[CH2:69]O)[c:144](O[C@@H:108]1O[C@H:76]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:78]1O)[c:149](O)[c:135]2[C@@:41]3([CH3:21])[CH2:38][CH2:31][CH2:37][C@:40]4([CH3:29])[CH2:75]O[C@@H:106]5O[C@H:76]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:78]5O', '47 51 H 16.24 -14.05 C:16 21.16 -7.43 C:18 15.98 -14.90 C:20 16.24 -10.27 O 23.58 -8.82 O 7.60 -14.11 O 12.65 -6.77 O 16.29 -8.81 O 11.22 -19.04 O 16.26 -3.27 O 8.53 -18.22 O 13.86 -4.66 O 13.27 -17.12 O 18.69 -4.67 C:14 19.94 -10.99 C:17 22.39 -9.55 C:206 7.91 -15.47 C:106 13.86 -7.47 C:2 13.79 -11.72 C:7 18.70 -13.14 C:3 13.79 -13.14 C:1 15.01 -10.99 C:6 17.47 -13.84 C:19 13.98 -14.80 O 12.64 -14.39 O 18.70 -7.47 O 10.28 -14.94 O 16.27 -7.47 C:8 18.70 -11.72 C:11 17.47 -9.55 C:13 19.94 -9.55 C:12 18.70 -8.88 C:9 17.47 -10.99 C:15 21.16 -8.88 C:203 10.91 -17.67 C:103 16.27 -4.67 C:204 9.56 -17.26 C:104 15.07 -5.37 C:202 11.93 -16.71 C:102 17.48 -5.37 C:205 9.25 -15.89 C:105 15.07 -6.77 C:201 11.62 -15.35 C:101 17.48 -6.77 C:4 15.01 -13.84 C:5 16.24 -13.14 C:10 16.24 -11.72 46 1 -2 34 2 -2 45 3 -2 47 4 -1 5 16 1 6 17 1 7 18 1 8 30 1 35 9 -1 36 10 -2 37 11 -2 38 12 -1 39 13 -2 40 14 -1 15 29 1 15 31 2 16 34 1 41 17 -1 42 18 -2 19 21 1 19 22 1 20 23 1 20 29 1 21 45 1 22 47 1 23 46 1 24 25 1 45 24 -1 43 25 -1 26 32 1 44 26 -2 27 41 1 27 43 1 28 42 1 28 44 1 29 33 2 30 32 2 30 33 1 31 32 1 31 34 1 33 47 1 35 37 1 35 39 1 36 38 1 36 40 1 37 41 1 38 42 1 39 43 1 40 44 1 45 46 1 46 47 1', '47 51 H 16.24 -14.05 C 21.16 -7.43 C 15.98 -14.90 C 16.24 -10.27 O 23.58 -8.82 O 7.60 -14.11 O 12.65 -6.77 O 16.29 -8.81 O 11.22 -19.04 O 16.26 -3.27 O 8.53 -18.22 O 13.86 -4.66 O 13.27 -17.12 O 18.69 -4.67 C 19.94 -10.99 C 22.39 -9.55 C 7.91 -15.47 C 13.86 -7.47 C 13.79 -11.72 C 18.70 -13.14 C 13.79 -13.14 C 15.01 -10.99 C 17.47 -13.84 C 13.98 -14.80 O 12.64 -14.39 O 18.70 -7.47 O 10.28 -14.94 O 16.27 -7.47 C 18.70 -11.72 C 17.47 -9.55 C 19.94 -9.55 C 18.70 -8.88 C 17.47 -10.99 C 21.16 -8.88 C 10.91 -17.67 C 16.27 -4.67 C 9.56 -17.26 C 15.07 -5.37 C 11.93 -16.71 C 17.48 -5.37 C 9.25 -15.89 C 15.07 -6.77 C 11.62 -15.35 C 17.48 -6.77 C 15.01 -13.84 C 16.24 -13.14 C 16.24 -11.72 46 1 -2 34 2 -2 45 3 -2 47 4 -1 5 16 1 6 17 1 7 18 1 8 30 1 35 9 -1 36 10 -2 37 11 -2 38 12 -1 39 13 -2 40 14 -1 15 29 1 15 31 2 16 34 1 41 17 -1 42 18 -2 19 21 1 19 22 1 20 23 1 20 29 1 21 45 1 22 47 1 23 46 1 24 25 1 45 24 -1 43 25 -1 26 32 1 44 26 -2 27 41 1 27 43 1 28 42 1 28 44 1 29 33 2 30 32 2 30 33 1 31 32 1 31 34 1 33 47 1 35 37 1 35 39 1 36 38 1 36 40 1 37 41 1 38 42 1 39 43 1 40 44 1 45 46 1 46 47 1', '47 51 H 16.24 -14.05 C:19 21.16 -7.43 C:29 15.98 -14.90 C:21 16.24 -10.27 O 23.58 -8.82 O 7.60 -14.11 O 12.65 -6.77 O 16.29 -8.81 O 11.22 -19.04 O 16.26 -3.27 O 8.53 -18.22 O 13.86 -4.66 O 13.27 -17.12 O 18.69 -4.67 C:119 19.94 -10.99 C:69 22.39 -9.55 C:63 7.91 -15.47 C:63 13.86 -7.47 C:31 13.79 -11.72 C:35 18.70 -13.14 C:37 13.79 -13.14 C:38 15.01 -10.99 C:21 17.47 -13.84 C:75 13.98 -14.80 O 12.64 -14.39 O 18.70 -7.47 O 10.28 -14.94 O 16.27 -7.47 C:136 18.70 -11.72 C:149 17.47 -9.55 C:137 19.94 -9.55 C:144 18.70 -8.88 C:135 17.47 -10.99 C:35 21.16 -8.88 C:79 10.91 -17.67 C:79 16.27 -4.67 C:72 9.56 -17.26 C:72 15.07 -5.37 C:78 11.93 -16.71 C:78 17.48 -5.37 C:76 9.25 -15.89 C:76 15.07 -6.77 C:106 11.62 -15.35 C:108 17.48 -6.77 C:40 15.01 -13.84 C:56 16.24 -13.14 C:41 16.24 -11.72 46 1 -2 34 2 -2 45 3 -2 47 4 -1 5 16 1 6 17 1 7 18 1 8 30 1 35 9 -1 36 10 -2 37 11 -2 38 12 -1 39 13 -2 40 14 -1 15 29 1 15 31 2 16 34 1 41 17 -1 42 18 -2 19 21 1 19 22 1 20 23 1 20 29 1 21 45 1 22 47 1 23 46 1 24 25 1 45 24 -1 43 25 -1 26 32 1 44 26 -2 27 41 1 27 43 1 28 42 1 28 44 1 29 33 2 30 32 2 30 33 1 31 32 1 31 34 1 33 47 1 35 37 1 35 39 1 36 38 1 36 40 1 37 41 1 38 42 1 39 43 1 40 44 1 45 46 1 46 47 1', 'C32H50O14', 658.342, 'C', 'np08_755_6', 1339, '', '', '1', 1, NULL, NULL),
(8447, '', '19-Carboxy-11,12,16-trihydroxyabieta-8,11,13-triene', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@@:5]23[CH2:6][CH2:7][c:8]1[cH:14][c:13]([C@H:15]([CH3:16])[CH2:17]O)[c:12](O)[c:11](O)[c:9]1[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]3([CH3:18])[C:19](=O)O', '[H][C@@]23CCc1cc([C@H](C)CO)c(O)c(O)c1[C@@]2(C)CCC[C@]3(C)C(=O)O', '[H][C@@:56]23[CH2:23][CH2:34][c:129]1[cH:119][c:131]([C@H:38]([CH3:17])[CH2:69]O)[c:142](O)[c:147](O)[c:133]1[C@@:41]2([CH3:18])[CH2:37][CH2:21][CH2:39][C@:44]3([CH3:30])[C:181](=O)O', '26 28 H 13.69 -13.41 C:16 18.60 -6.80 C:18 13.43 -14.26 C:20 13.69 -9.64 O 11.73 -15.53 O 21.03 -8.19 O 10.09 -13.75 O 16.16 -6.84 O 13.74 -8.18 C:14 17.40 -10.36 C:17 19.84 -8.92 C:2 11.23 -11.09 C:7 16.16 -12.50 C:3 11.23 -12.50 C:1 12.46 -10.36 C:6 14.93 -13.20 C:19 11.42 -14.16 C:12 16.16 -8.25 C:11 14.93 -8.92 C:8 16.16 -11.09 C:13 17.40 -8.92 C:9 14.93 -10.36 C:15 18.60 -8.25 C:4 12.46 -13.20 C:10 13.69 -11.09 C:5 13.69 -12.50 26 1 -2 23 2 -2 24 3 -2 25 4 -1 5 17 2 6 11 1 7 17 1 8 18 1 9 19 1 10 20 1 10 21 2 11 23 1 12 14 1 12 15 1 13 16 1 13 20 1 14 24 1 15 25 1 16 26 1 24 17 -1 18 19 2 18 21 1 19 22 1 20 22 2 21 23 1 22 25 1 24 26 1 25 26 1', '26 28 H 13.69 -13.41 C 18.60 -6.80 C 13.43 -14.26 C 13.69 -9.64 O 11.73 -15.53 O 21.03 -8.19 O 10.09 -13.75 O 16.16 -6.84 O 13.74 -8.18 C 17.40 -10.36 C 19.84 -8.92 C 11.23 -11.09 C 16.16 -12.50 C 11.23 -12.50 C 12.46 -10.36 C 14.93 -13.20 C 11.42 -14.16 C 16.16 -8.25 C 14.93 -8.92 C 16.16 -11.09 C 17.40 -8.92 C 14.93 -10.36 C 18.60 -8.25 C 12.46 -13.20 C 13.69 -11.09 C 13.69 -12.50 26 1 -2 23 2 -2 24 3 -2 25 4 -1 5 17 2 6 11 1 7 17 1 8 18 1 9 19 1 10 20 1 10 21 2 11 23 1 12 14 1 12 15 1 13 16 1 13 20 1 14 24 1 15 25 1 16 26 1 24 17 -1 18 19 2 18 21 1 19 22 1 20 22 2 21 23 1 22 25 1 24 26 1 25 26 1', '26 28 H 13.69 -13.41 C:17 18.60 -6.80 C:30 13.43 -14.26 C:18 13.69 -9.64 O 11.73 -15.53 O 21.03 -8.19 O 10.09 -13.75 O 16.16 -6.84 O 13.74 -8.18 C:119 17.40 -10.36 C:69 19.84 -8.92 C:21 11.23 -11.09 C:34 16.16 -12.50 C:39 11.23 -12.50 C:37 12.46 -10.36 C:23 14.93 -13.20 C:181 11.42 -14.16 C:142 16.16 -8.25 C:147 14.93 -8.92 C:129 16.16 -11.09 C:131 17.40 -8.92 C:133 14.93 -10.36 C:38 18.60 -8.25 C:44 12.46 -13.20 C:41 13.69 -11.09 C:56 13.69 -12.50 26 1 -2 23 2 -2 24 3 -2 25 4 -1 5 17 2 6 11 1 7 17 1 8 18 1 9 19 1 10 20 1 10 21 2 11 23 1 12 14 1 12 15 1 13 16 1 13 20 1 14 24 1 15 25 1 16 26 1 24 17 -1 18 19 2 18 21 1 19 22 1 20 22 2 21 23 1 22 25 1 24 26 1 25 26 1', 'C20H28O5', 348.219, 'P', 'np08_755_3a', 1339, '', '', '1', 1, NULL, NULL),
(8448, '', '11,12,16-Trihydroxy-17(15-->16),18(4-->3)-abeo-4-carboxy-3,8,11,13-abietatetraen-7-one', 'Terpenoids', 'Diterpenoids', 'Abeo-Abietanes', '[H][C@@:5]23[CH2:6][C:7](=O)[c:8]1[c:14](O)[c:13]([CH2:15][CH:16]([CH3:17])O)[c:12](O)[c:11](O)[c:9]1[C@@:10]2([CH3:20])[CH2:1][CH2:2][C:3]([CH3:19])=[C:4]3[C:18](=O)O', '[H][C@@]23CC(=O)c1c(O)c(CC(C)O)c(O)c(O)c1[C@@]2(C)CCC(C)=C3C(=O)O', '[H][C@@:43]23[CH2:39][C:197](=O)[c:125]1[c:123](O)[c:130]([CH2:42][CH:69]([CH3:24])O)[c:146](O)[c:151](O)[c:138]1[C@@:38]2([CH3:21])[CH2:32][CH2:30][C:126]([CH3:17])=[C:130]3[C:172](=O)O', '28 30 H 13.70 -13.59 C:19 10.01 -13.28 C:17 21.10 -8.31 C:20 13.70 -9.73 O 11.18 -15.37 O 17.36 -13.27 O 13.63 -15.40 O 16.16 -6.95 O 18.59 -11.12 O 13.77 -8.30 O 19.87 -10.39 C:2 11.21 -11.18 C:1 12.45 -10.45 C:6 14.92 -13.30 C:15 18.62 -8.32 C:3 11.21 -12.58 C:18 12.45 -14.69 C:7 16.16 -12.58 C:4 12.45 -13.30 C:12 16.16 -8.32 C:14 17.40 -10.45 C:11 14.92 -9.01 C:13 17.40 -9.01 C:8 16.16 -11.18 C:9 14.92 -10.45 C:16 19.87 -9.01 C:5 13.70 -12.58 C:10 13.70 -11.18 27 1 -2 2 16 1 3 26 1 28 4 -1 5 17 2 6 18 2 7 17 1 8 20 1 9 21 1 10 22 1 11 26 1 12 13 1 12 16 1 13 28 1 14 18 1 14 27 1 15 23 1 15 26 1 16 19 2 17 19 1 18 24 1 19 27 1 20 22 2 20 23 1 21 23 2 21 24 1 22 25 1 24 25 2 25 28 1 27 28 1', '28 30 H 13.70 -13.59 C 10.01 -13.28 C 21.10 -8.31 C 13.70 -9.73 O 11.18 -15.37 O 17.36 -13.27 O 13.63 -15.40 O 16.16 -6.95 O 18.59 -11.12 O 13.77 -8.30 O 19.87 -10.39 C 11.21 -11.18 C 12.45 -10.45 C 14.92 -13.30 C 18.62 -8.32 C 11.21 -12.58 C 12.45 -14.69 C 16.16 -12.58 C 12.45 -13.30 C 16.16 -8.32 C 17.40 -10.45 C 14.92 -9.01 C 17.40 -9.01 C 16.16 -11.18 C 14.92 -10.45 C 19.87 -9.01 C 13.70 -12.58 C 13.70 -11.18 27 1 -2 2 16 1 3 26 1 28 4 -1 5 17 2 6 18 2 7 17 1 8 20 1 9 21 1 10 22 1 11 26 1 12 13 1 12 16 1 13 28 1 14 18 1 14 27 1 15 23 1 15 26 1 16 19 2 17 19 1 18 24 1 19 27 1 20 22 2 20 23 1 21 23 2 21 24 1 22 25 1 24 25 2 25 28 1 27 28 1', '28 30 H 13.70 -13.59 C:17 10.01 -13.28 C:24 21.10 -8.31 C:21 13.70 -9.73 O 11.18 -15.37 O 17.36 -13.27 O 13.63 -15.40 O 16.16 -6.95 O 18.59 -11.12 O 13.77 -8.30 O 19.87 -10.39 C:30 11.21 -11.18 C:32 12.45 -10.45 C:39 14.92 -13.30 C:42 18.62 -8.32 C:126 11.21 -12.58 C:172 12.45 -14.69 C:197 16.16 -12.58 C:130 12.45 -13.30 C:146 16.16 -8.32 C:123 17.40 -10.45 C:151 14.92 -9.01 C:130 17.40 -9.01 C:125 16.16 -11.18 C:138 14.92 -10.45 C:69 19.87 -9.01 C:43 13.70 -12.58 C:38 13.70 -11.18 27 1 -2 2 16 1 3 26 1 28 4 -1 5 17 2 6 18 2 7 17 1 8 20 1 9 21 1 10 22 1 11 26 1 12 13 1 12 16 1 13 28 1 14 18 1 14 27 1 15 23 1 15 26 1 16 19 2 17 19 1 18 24 1 19 27 1 20 22 2 20 23 1 21 23 2 21 24 1 22 25 1 24 25 2 25 28 1 27 28 1', 'C20H24O7', 376.218, 'P', 'np08_755_4a', 1339, '', '', '1', 1, NULL, NULL),
(8449, 'Ajugaside  A', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@@:5]34[CH2:6][CH2:7][c:8]2[cH:14][c:13]([C@H:15]([CH3:16])[CH2:17]O)[c:12](O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[c:11](O)[c:9]2[C@@:10]3([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]4([CH3:18])[CH2:19]O[C@@H:201]5O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]5O', '[H][C@@]34CCc2cc([C@H](C)CO)c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2[C@@]3(C)CCC[C@]4(C)CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O', '[H][C@@:56]34[CH2:21][CH2:34][c:135]2[cH:118][c:136]([C@H:35]([CH3:18])[CH2:69]O)[c:143](O[C@@H:108]1O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:76]1O)[c:149](O)[c:135]2[C@@:41]3([CH3:21])[CH2:38][CH2:20][CH2:37][C@:40]4([CH3:29])[CH2:74]O[C@@H:105]5O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]5O', '47 51 H 16.24 -14.05 C:16 21.16 -7.43 C:18 15.98 -14.90 C:20 16.24 -10.27 O 23.58 -8.82 O 7.60 -14.11 O 12.65 -6.77 O 16.29 -8.81 O 11.22 -19.04 O 16.26 -3.27 O 8.53 -18.22 O 13.86 -4.66 O 13.27 -17.12 O 18.69 -4.67 C:14 19.94 -10.99 C:17 22.39 -9.55 C:206 7.91 -15.47 C:106 13.86 -7.47 C:2 13.79 -11.72 C:7 18.70 -13.14 C:3 13.79 -13.14 C:1 15.01 -10.99 C:6 17.47 -13.84 C:19 13.98 -14.80 O 12.64 -14.39 O 18.70 -7.47 O 10.28 -14.94 O 16.27 -7.47 C:8 18.70 -11.72 C:11 17.47 -9.55 C:13 19.94 -9.55 C:12 18.70 -8.88 C:9 17.47 -10.99 C:15 21.16 -8.88 C:203 10.91 -17.67 C:103 16.27 -4.67 C:204 9.56 -17.26 C:104 15.07 -5.37 C:202 11.93 -16.71 C:102 17.48 -5.37 C:205 9.25 -15.89 C:105 15.07 -6.77 C:201 11.62 -15.35 C:101 17.48 -6.77 C:4 15.01 -13.84 C:5 16.24 -13.14 C:10 16.24 -11.72 46 1 -2 34 2 -2 45 3 -2 47 4 -1 5 16 1 6 17 1 7 18 1 8 30 1 35 9 -1 36 10 -2 37 11 -2 38 12 -1 39 13 -2 40 14 -1 15 29 1 15 31 2 16 34 1 41 17 -1 42 18 -2 19 21 1 19 22 1 20 23 1 20 29 1 21 45 1 22 47 1 23 46 1 24 25 1 45 24 -1 43 25 -1 26 32 1 44 26 -2 27 41 1 27 43 1 28 42 1 28 44 1 29 33 2 30 32 2 30 33 1 31 32 1 31 34 1 33 47 1 35 37 1 35 39 1 36 38 1 36 40 1 37 41 1 38 42 1 39 43 1 40 44 1 45 46 1 46 47 1', '47 51 H 16.24 -14.05 C 21.16 -7.43 C 15.98 -14.90 C 16.24 -10.27 O 23.58 -8.82 O 7.60 -14.11 O 12.65 -6.77 O 16.29 -8.81 O 11.22 -19.04 O 16.26 -3.27 O 8.53 -18.22 O 13.86 -4.66 O 13.27 -17.12 O 18.69 -4.67 C 19.94 -10.99 C 22.39 -9.55 C 7.91 -15.47 C 13.86 -7.47 C 13.79 -11.72 C 18.70 -13.14 C 13.79 -13.14 C 15.01 -10.99 C 17.47 -13.84 C 13.98 -14.80 O 12.64 -14.39 O 18.70 -7.47 O 10.28 -14.94 O 16.27 -7.47 C 18.70 -11.72 C 17.47 -9.55 C 19.94 -9.55 C 18.70 -8.88 C 17.47 -10.99 C 21.16 -8.88 C 10.91 -17.67 C 16.27 -4.67 C 9.56 -17.26 C 15.07 -5.37 C 11.93 -16.71 C 17.48 -5.37 C 9.25 -15.89 C 15.07 -6.77 C 11.62 -15.35 C 17.48 -6.77 C 15.01 -13.84 C 16.24 -13.14 C 16.24 -11.72 46 1 -2 34 2 -2 45 3 -2 47 4 -1 5 16 1 6 17 1 7 18 1 8 30 1 35 9 -1 36 10 -2 37 11 -2 38 12 -1 39 13 -2 40 14 -1 15 29 1 15 31 2 16 34 1 41 17 -1 42 18 -2 19 21 1 19 22 1 20 23 1 20 29 1 21 45 1 22 47 1 23 46 1 24 25 1 45 24 -1 43 25 -1 26 32 1 44 26 -2 27 41 1 27 43 1 28 42 1 28 44 1 29 33 2 30 32 2 30 33 1 31 32 1 31 34 1 33 47 1 35 37 1 35 39 1 36 38 1 36 40 1 37 41 1 38 42 1 39 43 1 40 44 1 45 46 1 46 47 1', '47 51 H 16.24 -14.05 C:18 21.16 -7.43 C:29 15.98 -14.90 C:21 16.24 -10.27 O 23.58 -8.82 O 7.60 -14.11 O 12.65 -6.77 O 16.29 -8.81 O 11.22 -19.04 O 16.26 -3.27 O 8.53 -18.22 O 13.86 -4.66 O 13.27 -17.12 O 18.69 -4.67 C:118 19.94 -10.99 C:69 22.39 -9.55 C:63 7.91 -15.47 C:63 13.86 -7.47 C:20 13.79 -11.72 C:34 18.70 -13.14 C:37 13.79 -13.14 C:38 15.01 -10.99 C:21 17.47 -13.84 C:74 13.98 -14.80 O 12.64 -14.39 O 18.70 -7.47 O 10.28 -14.94 O 16.27 -7.47 C:135 18.70 -11.72 C:149 17.47 -9.55 C:136 19.94 -9.55 C:143 18.70 -8.88 C:135 17.47 -10.99 C:35 21.16 -8.88 C:78 10.91 -17.67 C:79 16.27 -4.67 C:72 9.56 -17.26 C:72 15.07 -5.37 C:75 11.93 -16.71 C:76 17.48 -5.37 C:78 9.25 -15.89 C:78 15.07 -6.77 C:105 11.62 -15.35 C:108 17.48 -6.77 C:40 15.01 -13.84 C:56 16.24 -13.14 C:41 16.24 -11.72 46 1 -2 34 2 -2 45 3 -2 47 4 -1 5 16 1 6 17 1 7 18 1 8 30 1 35 9 -1 36 10 -2 37 11 -2 38 12 -1 39 13 -2 40 14 -1 15 29 1 15 31 2 16 34 1 41 17 -1 42 18 -2 19 21 1 19 22 1 20 23 1 20 29 1 21 45 1 22 47 1 23 46 1 24 25 1 45 24 -1 43 25 -1 26 32 1 44 26 -2 27 41 1 27 43 1 28 42 1 28 44 1 29 33 2 30 32 2 30 33 1 31 32 1 31 34 1 33 47 1 35 37 1 35 39 1 36 38 1 36 40 1 37 41 1 38 42 1 39 43 1 40 44 1 45 46 1 46 47 1', 'C32H50O14', 658.342, 'M', 'np98_1105_2', 2185, '', '', '1', 1, NULL, NULL),
(8450, 'Alcyonolide 5', '', 'Terpenoids', 'Diterpenoids', 'Miscellanea', '[H][C@:4001]12[CH2:4][C:3](=O)O[C@H:1]([CH2:9][CH:10]=[C:11]([CH3:19])[CH2:12]O[C:12001]([CH3:12002])=O)[C:8001]1=[CH:8]O[C@H:6](O[C:6001]([CH3:6002])=O)[C@H:5]2[C:13](=[CH2:20])[CH2:14][CH2:15][CH2:16][C:17]([CH3:18])=O', '[H][C@]12CC(=O)O[C@H](CC=C(C)COC(C)=O)C1=CO[C@H](OC(C)=O)[C@H]2C(=C)CCCC(C)=O', '[H][C@:9999]12[CH2:9999][C:9999](=O)O[C@H:79]([CH2:9999][CH:122]=[C:134]([CH3:9999])[CH2:69]O[C:9999]([CH3:9999])=O)[C:110]1=[CH:138]O[C@H:93](O[C:9999]([CH3:9999])=O)[C@H:9999]2[C:145](=[CH2:113])[CH2:9999][CH2:9999][CH2:9999][C:207]([CH3:9999])=O', '33 34 H 14.91 -11.91 C:20 16.14 -16.45 C:18 22.25 -14.34 C:12002 8.83 -3.74 C:6002 12.46 -18.57 C:19 10.02 -8.67 O 21.03 -16.45 O 11.24 -3.74 O 11.24 -16.45 O 17.36 -10.09 C:10 12.46 -8.67 C:8 12.46 -12.92 C:15 18.59 -15.05 C:16 19.81 -14.34 C:14 17.36 -14.34 C:9 12.46 -10.09 C:12 11.24 -6.55 C:4 16.14 -12.21 O 10.02 -5.84 O 12.46 -14.34 O 13.69 -16.45 O 14.91 -10.09 C:17 21.03 -15.05 C:12001 10.03 -4.44 C:6001 12.46 -17.16 C:11 11.24 -7.96 C:13 16.14 -15.05 C:3 16.14 -10.80 C:8001 13.69 -12.21 C:1 13.69 -10.80 C:6 13.69 -15.05 C:5 14.91 -14.34 C:4001 14.91 -12.92 33 1 -1 2 27 2 3 23 1 4 24 1 5 25 1 6 26 1 7 23 2 8 24 2 9 25 2 10 28 2 11 16 1 11 26 2 12 20 1 12 29 2 13 14 1 13 15 1 14 23 1 15 27 1 30 16 -1 17 19 1 17 26 1 18 28 1 18 33 1 19 24 1 20 31 1 21 25 1 31 21 -1 22 28 1 22 30 1 32 27 -2 29 30 1 29 33 1 31 32 1 32 33 1', '33 34 H 14.91 -11.91 C 16.14 -16.45 C 22.25 -14.34 C 8.83 -3.74 C 12.46 -18.57 C 10.02 -8.67 O 21.03 -16.45 O 11.24 -3.74 O 11.24 -16.45 O 17.36 -10.09 C 12.46 -8.67 C 12.46 -12.92 C 18.59 -15.05 C 19.81 -14.34 C 17.36 -14.34 C 12.46 -10.09 C 11.24 -6.55 C 16.14 -12.21 O 10.02 -5.84 O 12.46 -14.34 O 13.69 -16.45 O 14.91 -10.09 C 21.03 -15.05 C 10.03 -4.44 C 12.46 -17.16 C 11.24 -7.96 C 16.14 -15.05 C 16.14 -10.80 C 13.69 -12.21 C 13.69 -10.80 C 13.69 -15.05 C 14.91 -14.34 C 14.91 -12.92 33 1 -1 2 27 2 3 23 1 4 24 1 5 25 1 6 26 1 7 23 2 8 24 2 9 25 2 10 28 2 11 16 1 11 26 2 12 20 1 12 29 2 13 14 1 13 15 1 14 23 1 15 27 1 30 16 -1 17 19 1 17 26 1 18 28 1 18 33 1 19 24 1 20 31 1 21 25 1 31 21 -1 22 28 1 22 30 1 32 27 -2 29 30 1 29 33 1 31 32 1 32 33 1', '33 34 H 14.91 -11.91 C:113 16.14 -16.45 C 22.25 -14.34 C 8.83 -3.74 C 12.46 -18.57 C 10.02 -8.67 O 21.03 -16.45 O 11.24 -3.74 O 11.24 -16.45 O 17.36 -10.09 C:122 12.46 -8.67 C:138 12.46 -12.92 C 18.59 -15.05 C 19.81 -14.34 C 17.36 -14.34 C 12.46 -10.09 C:69 11.24 -6.55 C 16.14 -12.21 O 10.02 -5.84 O 12.46 -14.34 O 13.69 -16.45 O 14.91 -10.09 C:207 21.03 -15.05 C 10.03 -4.44 C 12.46 -17.16 C:134 11.24 -7.96 C:145 16.14 -15.05 C 16.14 -10.80 C:110 13.69 -12.21 C:79 13.69 -10.80 C:93 13.69 -15.05 C 14.91 -14.34 C 14.91 -12.92 33 1 -1 2 27 2 3 23 1 4 24 1 5 25 1 6 26 1 7 23 2 8 24 2 9 25 2 10 28 2 11 16 1 11 26 2 12 20 1 12 29 2 13 14 1 13 15 1 14 23 1 15 27 1 30 16 -1 17 19 1 17 26 1 18 28 1 18 33 1 19 24 1 20 31 1 21 25 1 31 21 -1 22 28 1 22 30 1 32 27 -2 29 30 1 29 33 1 31 32 1 32 33 1', 'C24H32O8', 448.26, 'C', 'np98_835_2', 414, '', '', '1', 5, NULL, NULL),
(8451, 'Alcyonolide 5', '', 'Terpenoids', 'Diterpenoids', 'Miscellanea', '[H][C@@:4001]12[CH2:5][C@@H:6](O[C:6001]([CH3:6002])=O)O[CH:8]=[C:8001]1[C@@H:1]([CH2:9][CH:10]=[C:11]([CH3:19])[CH2:12]O[C:12001]([CH3:12002])=O)O[C:3](=O)[CH:4]2[C:13](=[CH2:20])[CH2:14][CH2:15][CH2:16][CH:17]([CH3:18])O[C:17001]([CH3:17002])=O', '[H][C@@]12C[C@@H](OC(C)=O)OC=C1[C@@H](CC=C(C)COC(C)=O)OC(=O)C2C(=C)CCCC(C)OC(C)=O', '[H][C@@:9999]12[CH2:9999][C@@H:89](O[C:9999]([CH3:9999])=O)O[CH:137]=[C:111]1[C@@H:77]([CH2:9999][CH:122]=[C:134]([CH3:9999])[CH2:69]O[C:9999]([CH3:9999])=O)O[C:9999](=O)[CH:9999]2[C:144](=[CH2:115])[CH2:9999][CH2:9999][CH2:9999][CH:71]([CH3:9999])O[C:9999]([CH3:9999])=O', '36 37 H 14.33 -11.91 C:20 16.77 -14.33 C:12002 8.22 -3.73 C:17002 20.45 -16.44 C:6002 11.89 -18.56 C:19 9.45 -8.67 C:18 22.90 -12.22 O 10.67 -3.73 O 19.23 -14.33 O 10.67 -16.43 O 16.78 -10.10 C:10 11.89 -8.67 C:8 11.89 -12.92 C:15 19.23 -12.92 C:14 18.00 -12.22 C:9 11.89 -10.10 C:16 20.45 -12.22 C:12 10.67 -6.55 C:5 14.33 -14.33 O 9.45 -5.84 O 11.89 -14.33 O 21.67 -14.33 O 13.12 -16.43 O 14.33 -10.10 C:12001 9.45 -4.43 C:17001 20.45 -15.04 C:6001 11.89 -17.13 C:11 10.67 -7.96 C:13 16.77 -12.92 C:3 15.55 -10.80 C:8001 13.12 -12.22 C:17 21.67 -12.92 C:6 13.12 -15.04 C:1 13.12 -10.80 C:4 15.55 -12.22 C:4001 14.33 -12.92 36 1 -1 2 29 2 3 25 1 4 26 1 5 27 1 6 28 1 7 32 1 8 25 2 9 26 2 10 27 2 11 30 2 12 16 1 12 28 2 13 21 1 13 31 2 14 15 1 14 17 1 15 29 1 34 16 -1 17 32 1 18 20 1 18 28 1 19 33 1 19 36 1 20 25 1 21 33 1 22 26 1 22 32 1 23 27 1 33 23 -1 24 30 1 24 34 1 29 35 1 30 35 1 31 34 1 31 36 1 35 36 1', '36 37 H 14.33 -11.91 C 16.77 -14.33 C 8.22 -3.73 C 20.45 -16.44 C 11.89 -18.56 C 9.45 -8.67 C 22.90 -12.22 O 10.67 -3.73 O 19.23 -14.33 O 10.67 -16.43 O 16.78 -10.10 C 11.89 -8.67 C 11.89 -12.92 C 19.23 -12.92 C 18.00 -12.22 C 11.89 -10.10 C 20.45 -12.22 C 10.67 -6.55 C 14.33 -14.33 O 9.45 -5.84 O 11.89 -14.33 O 21.67 -14.33 O 13.12 -16.43 O 14.33 -10.10 C 9.45 -4.43 C 20.45 -15.04 C 11.89 -17.13 C 10.67 -7.96 C 16.77 -12.92 C 15.55 -10.80 C 13.12 -12.22 C 21.67 -12.92 C 13.12 -15.04 C 13.12 -10.80 C 15.55 -12.22 C 14.33 -12.92 36 1 -1 2 29 2 3 25 1 4 26 1 5 27 1 6 28 1 7 32 1 8 25 2 9 26 2 10 27 2 11 30 2 12 16 1 12 28 2 13 21 1 13 31 2 14 15 1 14 17 1 15 29 1 34 16 -1 17 32 1 18 20 1 18 28 1 19 33 1 19 36 1 20 25 1 21 33 1 22 26 1 22 32 1 23 27 1 33 23 -1 24 30 1 24 34 1 29 35 1 30 35 1 31 34 1 31 36 1 35 36 1', '36 37 H 14.33 -11.91 C:115 16.77 -14.33 C 8.22 -3.73 C 20.45 -16.44 C 11.89 -18.56 C 9.45 -8.67 C 22.90 -12.22 O 10.67 -3.73 O 19.23 -14.33 O 10.67 -16.43 O 16.78 -10.10 C:122 11.89 -8.67 C:137 11.89 -12.92 C 19.23 -12.92 C 18.00 -12.22 C 11.89 -10.10 C 20.45 -12.22 C:69 10.67 -6.55 C 14.33 -14.33 O 9.45 -5.84 O 11.89 -14.33 O 21.67 -14.33 O 13.12 -16.43 O 14.33 -10.10 C 9.45 -4.43 C 20.45 -15.04 C 11.89 -17.13 C:134 10.67 -7.96 C:144 16.77 -12.92 C 15.55 -10.80 C:111 13.12 -12.22 C:71 21.67 -12.92 C:89 13.12 -15.04 C:77 13.12 -10.80 C 15.55 -12.22 C 14.33 -12.92 36 1 -1 2 29 2 3 25 1 4 26 1 5 27 1 6 28 1 7 32 1 8 25 2 9 26 2 10 27 2 11 30 2 12 16 1 12 28 2 13 21 1 13 31 2 14 15 1 14 17 1 15 29 1 34 16 -1 17 32 1 18 20 1 18 28 1 19 33 1 19 36 1 20 25 1 21 33 1 22 26 1 22 32 1 23 27 1 33 23 -1 24 30 1 24 34 1 29 35 1 30 35 1 31 34 1 31 36 1 35 36 1', 'C26H36O9', 492.281, 'C', 'np98_835_5', 414, '', '', '1', 5, NULL, NULL),
(8452, 'Polasol A', '', 'Terpenoids', 'Diterpenoids', 'Sphenolobanes', '[H][C@:10]12[CH2:1][CH:2]=[C:3]([CH3:11])[C:4](=O)[CH2:5][C@:6]1([CH3:12])[CH2:7][CH2:8][C@@H:9]2[C:13]([CH3:14])(O)[CH2:15][CH2:16][CH:17]=[C:18]([CH3:20])[CH3:19]', '[H][C@]12CC=C(C)C(=O)C[C@]1(C)CC[C@@H]2C(C)(O)CCC=C(C)C', '[H][C@:48]12[CH2:34][CH:139]=[C:137]([CH3:22])[C:203](=O)[CH2:58][C@:42]1([CH3:19])[CH2:42][CH2:25][C@@H:54]2[C:75]([CH3:26])(O)[CH2:39][CH2:23][CH:124]=[C:132]([CH3:26])[CH3:18]', '23 24 H 13.93 -10.12 C:20 21.78 -10.57 C:19 19.94 -12.22 C:11 9.40 -11.84 C:14 14.77 -8.30 C:12 13.93 -13.97 O 10.56 -14.22 O 16.11 -8.02 C:17 19.43 -9.82 C:2 11.43 -10.57 C:16 18.05 -10.12 C:8 16.11 -11.84 C:1 12.84 -10.25 C:15 17.09 -9.06 C:7 15.28 -13.00 C:5 12.84 -13.44 C:18 20.39 -10.87 C:3 10.81 -11.84 C:4 11.43 -13.13 C:9 15.28 -10.70 C:13 15.72 -9.35 C:10 13.93 -11.13 C:6 13.93 -12.55 22 1 -1 2 17 1 3 17 1 4 18 1 5 21 1 23 6 -2 7 19 2 8 21 1 9 11 1 9 17 2 10 13 1 10 18 2 11 14 1 12 15 1 12 20 1 13 22 1 14 21 1 15 23 1 16 19 1 16 23 1 18 19 1 20 21 -1 20 22 1 22 23 1', '23 24 H 13.93 -10.12 C 21.78 -10.57 C 19.94 -12.22 C 9.40 -11.84 C 14.77 -8.30 C 13.93 -13.97 O 10.56 -14.22 O 16.11 -8.02 C 19.43 -9.82 C 11.43 -10.57 C 18.05 -10.12 C 16.11 -11.84 C 12.84 -10.25 C 17.09 -9.06 C 15.28 -13.00 C 12.84 -13.44 C 20.39 -10.87 C 10.81 -11.84 C 11.43 -13.13 C 15.28 -10.70 C 15.72 -9.35 C 13.93 -11.13 C 13.93 -12.55 22 1 -1 2 17 1 3 17 1 4 18 1 5 21 1 23 6 -2 7 19 2 8 21 1 9 11 1 9 17 2 10 13 1 10 18 2 11 14 1 12 15 1 12 20 1 13 22 1 14 21 1 15 23 1 16 19 1 16 23 1 18 19 1 20 21 -1 20 22 1 22 23 1', '23 24 H 13.93 -10.12 C:26 21.78 -10.57 C:18 19.94 -12.22 C:22 9.40 -11.84 C:26 14.77 -8.30 C:19 13.93 -13.97 O 10.56 -14.22 O 16.11 -8.02 C:124 19.43 -9.82 C:139 11.43 -10.57 C:23 18.05 -10.12 C:25 16.11 -11.84 C:34 12.84 -10.25 C:39 17.09 -9.06 C:42 15.28 -13.00 C:58 12.84 -13.44 C:132 20.39 -10.87 C:137 10.81 -11.84 C:203 11.43 -13.13 C:54 15.28 -10.70 C:75 15.72 -9.35 C:48 13.93 -11.13 C:42 13.93 -12.55 22 1 -1 2 17 1 3 17 1 4 18 1 5 21 1 23 6 -2 7 19 2 8 21 1 9 11 1 9 17 2 10 13 1 10 18 2 11 14 1 12 15 1 12 20 1 13 22 1 14 21 1 15 23 1 16 19 1 16 23 1 18 19 1 20 21 -1 20 22 1 22 23 1', 'C20H32O2', 304.221, 'C', 'np98_945_1', 2331, '', '6', '1', 5, NULL, NULL),
(8453, 'Polasol B', '', 'Terpenoids', 'Diterpenoids', 'Sphenolobanes', '[H][C@:10]12[CH2:1][CH:2]=[C:3]([CH3:11])[C@H:4](O)[CH2:5][C@:6]1([CH3:12])[CH2:7][CH2:8][C@@H:9]2[C:13]([CH3:14])(O)[CH2:15][CH2:16][CH:17]=[C:18]([CH3:19])[CH3:20]', '[H][C@]12CC=C(C)[C@H](O)C[C@]1(C)CC[C@@H]2C(C)(O)CCC=C(C)C', '[H][C@:49]12[CH2:30][CH:124]=[C:140]([CH3:23])[C@H:70](O)[CH2:50][C@:43]1([CH3:18])[CH2:42][CH2:24][C@@H:53]2[C:75]([CH3:26])(O)[CH2:40][CH2:23][CH:125]=[C:132]([CH3:18])[CH3:26]', '23 24 H 13.92 -10.17 C:19 19.93 -12.27 C:20 21.77 -10.62 C:11 9.40 -11.89 C:14 14.76 -8.35 C:12 13.92 -14.02 O 10.56 -14.27 O 16.14 -8.07 C:17 19.42 -9.87 C:2 11.43 -10.62 C:16 18.04 -10.17 C:1 12.83 -10.30 C:8 16.10 -11.89 C:15 17.08 -9.11 C:7 15.27 -13.05 C:5 12.83 -13.49 C:18 20.38 -10.92 C:3 10.81 -11.89 C:4 11.43 -13.18 C:9 15.27 -10.75 C:13 15.71 -9.40 C:6 13.92 -12.60 C:10 13.92 -11.18 23 1 -1 2 17 1 3 17 1 4 18 1 5 21 1 22 6 -2 19 7 -1 8 21 1 9 11 1 9 17 2 10 12 1 10 18 2 11 14 1 12 23 1 13 15 1 13 20 1 14 21 1 15 22 1 16 19 1 16 22 1 18 19 1 20 21 -1 20 23 1 22 23 1', '23 24 H 13.92 -10.17 C 19.93 -12.27 C 21.77 -10.62 C 9.40 -11.89 C 14.76 -8.35 C 13.92 -14.02 O 10.56 -14.27 O 16.14 -8.07 C 19.42 -9.87 C 11.43 -10.62 C 18.04 -10.17 C 12.83 -10.30 C 16.10 -11.89 C 17.08 -9.11 C 15.27 -13.05 C 12.83 -13.49 C 20.38 -10.92 C 10.81 -11.89 C 11.43 -13.18 C 15.27 -10.75 C 15.71 -9.40 C 13.92 -12.60 C 13.92 -11.18 23 1 -1 2 17 1 3 17 1 4 18 1 5 21 1 22 6 -2 19 7 -1 8 21 1 9 11 1 9 17 2 10 12 1 10 18 2 11 14 1 12 23 1 13 15 1 13 20 1 14 21 1 15 22 1 16 19 1 16 22 1 18 19 1 20 21 -1 20 23 1 22 23 1', '23 24 H 13.92 -10.17 C:18 19.93 -12.27 C:26 21.77 -10.62 C:23 9.40 -11.89 C:26 14.76 -8.35 C:18 13.92 -14.02 O 10.56 -14.27 O 16.14 -8.07 C:125 19.42 -9.87 C:124 11.43 -10.62 C:23 18.04 -10.17 C:30 12.83 -10.30 C:24 16.10 -11.89 C:40 17.08 -9.11 C:42 15.27 -13.05 C:50 12.83 -13.49 C:132 20.38 -10.92 C:140 10.81 -11.89 C:70 11.43 -13.18 C:53 15.27 -10.75 C:75 15.71 -9.40 C:43 13.92 -12.60 C:49 13.92 -11.18 23 1 -1 2 17 1 3 17 1 4 18 1 5 21 1 22 6 -2 19 7 -1 8 21 1 9 11 1 9 17 2 10 12 1 10 18 2 11 14 1 12 23 1 13 15 1 13 20 1 14 21 1 15 22 1 16 19 1 16 22 1 18 19 1 20 21 -1 20 23 1 22 23 1', 'C20H34O2', 306.221, 'C', 'np98_945_2', 2331, '', '', '1', 5, 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
(8454, 'Polasol C', '', 'Terpenoids', 'Diterpenoids', 'Sphenolobanes', '[H][C@:10]12[CH2:1][CH:2]=[C:3]([CH3:11])[CH2:4][CH2:5][C@:6]1([CH3:12])[CH2:7][CH2:8][C@@H:9]2[C:13]([CH3:14])(O)[CH2:15][CH:16]=[CH:17][C:18]([CH3:20])([CH3:19])O', '[H][C@]12CC=C(C)CC[C@]1(C)CC[C@@H]2C(C)(O)CC=CC(C)(C)O', '[H][C@:55]12[CH2:26][CH:34]=[C:139]([CH3:27])[CH2:122][CH2:41][C@:43]1([CH3:19])[CH2:41][CH2:24][C@@H:52]2[C:75]([CH3:26])(O)[CH2:43][CH:122]=[CH:142][C:71]([CH3:30])([CH3:30])O', '23 24 H 13.93 -10.28 C:11 9.40 -12.00 C:20 21.78 -10.73 C:19 19.94 -12.39 C:14 14.77 -8.46 C:12 13.93 -14.14 O 21.33 -12.07 O 16.11 -8.18 C:16 18.05 -10.28 C:17 19.43 -9.98 C:2 11.43 -10.73 C:15 17.09 -9.22 C:1 12.84 -10.41 C:4 11.43 -13.30 C:8 16.11 -12.00 C:5 12.84 -13.61 C:7 15.28 -13.17 C:3 10.81 -12.00 C:9 15.28 -10.86 C:18 20.39 -11.03 C:13 15.72 -9.51 C:6 13.93 -12.72 C:10 13.93 -11.29 23 1 -1 2 18 1 3 20 1 4 20 1 5 21 1 22 6 -2 7 20 1 8 21 1 9 10 2 9 12 1 10 20 1 11 13 1 11 18 2 12 21 1 13 23 1 14 16 1 14 18 1 15 17 1 15 19 1 16 22 1 17 22 1 19 21 -1 19 23 1 22 23 1', '23 24 H 13.93 -10.28 C 9.40 -12.00 C 21.78 -10.73 C 19.94 -12.39 C 14.77 -8.46 C 13.93 -14.14 O 21.33 -12.07 O 16.11 -8.18 C 18.05 -10.28 C 19.43 -9.98 C 11.43 -10.73 C 17.09 -9.22 C 12.84 -10.41 C 11.43 -13.30 C 16.11 -12.00 C 12.84 -13.61 C 15.28 -13.17 C 10.81 -12.00 C 15.28 -10.86 C 20.39 -11.03 C 15.72 -9.51 C 13.93 -12.72 C 13.93 -11.29 23 1 -1 2 18 1 3 20 1 4 20 1 5 21 1 22 6 -2 7 20 1 8 21 1 9 10 2 9 12 1 10 20 1 11 13 1 11 18 2 12 21 1 13 23 1 14 16 1 14 18 1 15 17 1 15 19 1 16 22 1 17 22 1 19 21 -1 19 23 1 22 23 1', '23 24 H 13.93 -10.28 C:27 9.40 -12.00 C:30 21.78 -10.73 C:30 19.94 -12.39 C:26 14.77 -8.46 C:19 13.93 -14.14 O 21.33 -12.07 O 16.11 -8.18 C:122 18.05 -10.28 C:142 19.43 -9.98 C:34 11.43 -10.73 C:43 17.09 -9.22 C:26 12.84 -10.41 C:122 11.43 -13.30 C:24 16.11 -12.00 C:41 12.84 -13.61 C:41 15.28 -13.17 C:139 10.81 -12.00 C:52 15.28 -10.86 C:71 20.39 -11.03 C:75 15.72 -9.51 C:43 13.93 -12.72 C:55 13.93 -11.29 23 1 -1 2 18 1 3 20 1 4 20 1 5 21 1 22 6 -2 7 20 1 8 21 1 9 10 2 9 12 1 10 20 1 11 13 1 11 18 2 12 21 1 13 23 1 14 16 1 14 18 1 15 17 1 15 19 1 16 22 1 17 22 1 19 21 -1 19 23 1 22 23 1', 'C20H34O2', 306.221, 'C', 'np98_945_3', 2331, '', '', '1', 5, NULL, NULL),
(8455, '1b-Acetoxy- 12-hydroxy- 15,16-epoxy-cis-cleroda-3,13(16),14-triene-18,16-olide', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@@:10]14[C@H:1](O[C:1001]([CH3:1002])=O)[CH2:2][CH:3]=[C:4]3[C:18](=O)O[C@@H:6]([CH2:7][C@@H:8]([CH3:17])[C@:9]1([CH3:20])[CH2:11][CH:12](O)[c:13]2[cH:14][cH:15]o[cH:16]2)[C@:5]34[CH3:19]', '[H][C@@]14[C@H](OC(C)=O)CC=C3C(=O)O[C@@H](C[C@@H](C)[C@]1(C)CC(O)c2ccoc2)[C@]34C', '[H][C@@:48]14[C@H:69](O[C:171]([CH3:22])=O)[CH2:32][CH:132]=[C:134]3[C:169](=O)O[C@@H:86]([CH2:35][C@@H:31]([CH3:16])[C@:38]1([CH3:17])[CH2:45][CH:64](O)[c:131]2[cH:108][cH:143]o[cH:138]2)[C@:39]34[CH3:30]', '29 32 H 15.61 -11.02 C:1002 13.18 -7.93 C:17 19.19 -11.43 C:20 17.92 -10.60 C:19 15.61 -14.91 O 11.93 -10.05 O 13.67 -16.54 O 19.19 -10.04 C:3 13.18 -13.52 C:15 18.68 -5.73 C:14 19.12 -7.09 C:16 16.85 -7.09 C:2 13.18 -12.12 C:7 17.98 -13.52 C:11 16.79 -10.05 O 14.39 -10.05 O 16.38 -15.58 O 17.28 -5.73 C:1001 13.18 -9.33 C:18 14.68 -15.58 C:4 14.39 -14.22 C:13 17.98 -7.93 C:8 17.98 -12.12 C:12 17.98 -9.33 C:1 14.39 -11.43 C:6 16.79 -14.22 C:9 16.79 -11.43 C:10 15.61 -12.12 C:5 15.61 -13.52 28 1 -1 2 19 1 23 3 -2 27 4 -2 29 5 -1 6 19 2 7 20 2 8 24 1 9 13 1 9 21 2 10 11 2 10 18 1 11 22 1 12 18 1 12 22 2 13 25 1 14 23 1 14 26 1 15 24 1 27 15 -1 16 19 1 25 16 -1 17 20 1 26 17 -2 20 21 1 21 29 1 22 24 1 23 27 1 25 28 1 26 29 1 27 28 1 28 29 1', '29 32 H 15.61 -11.02 C 13.18 -7.93 C 19.19 -11.43 C 17.92 -10.60 C 15.61 -14.91 O 11.93 -10.05 O 13.67 -16.54 O 19.19 -10.04 C 13.18 -13.52 C 18.68 -5.73 C 19.12 -7.09 C 16.85 -7.09 C 13.18 -12.12 C 17.98 -13.52 C 16.79 -10.05 O 14.39 -10.05 O 16.38 -15.58 O 17.28 -5.73 C 13.18 -9.33 C 14.68 -15.58 C 14.39 -14.22 C 17.98 -7.93 C 17.98 -12.12 C 17.98 -9.33 C 14.39 -11.43 C 16.79 -14.22 C 16.79 -11.43 C 15.61 -12.12 C 15.61 -13.52 28 1 -1 2 19 1 23 3 -2 27 4 -2 29 5 -1 6 19 2 7 20 2 8 24 1 9 13 1 9 21 2 10 11 2 10 18 1 11 22 1 12 18 1 12 22 2 13 25 1 14 23 1 14 26 1 15 24 1 27 15 -1 16 19 1 25 16 -1 17 20 1 26 17 -2 20 21 1 21 29 1 22 24 1 23 27 1 25 28 1 26 29 1 27 28 1 28 29 1', '29 32 H 15.61 -11.02 C:22 13.18 -7.93 C:16 19.19 -11.43 C:17 17.92 -10.60 C:30 15.61 -14.91 O 11.93 -10.05 O 13.67 -16.54 O 19.19 -10.04 C:132 13.18 -13.52 C:143 18.68 -5.73 C:108 19.12 -7.09 C:138 16.85 -7.09 C:32 13.18 -12.12 C:35 17.98 -13.52 C:45 16.79 -10.05 O 14.39 -10.05 O 16.38 -15.58 O 17.28 -5.73 C:171 13.18 -9.33 C:169 14.68 -15.58 C:134 14.39 -14.22 C:131 17.98 -7.93 C:31 17.98 -12.12 C:64 17.98 -9.33 C:69 14.39 -11.43 C:86 16.79 -14.22 C:38 16.79 -11.43 C:48 15.61 -12.12 C:39 15.61 -13.52 28 1 -1 2 19 1 23 3 -2 27 4 -2 29 5 -1 6 19 2 7 20 2 8 24 1 9 13 1 9 21 2 10 11 2 10 18 1 11 22 1 12 18 1 12 22 2 13 25 1 14 23 1 14 26 1 15 24 1 27 15 -1 16 19 1 25 16 -1 17 20 1 26 17 -2 20 21 1 21 29 1 22 24 1 23 27 1 25 28 1 26 29 1 27 28 1 28 29 1', 'C22H28O6', 388.24, 'C', 'ph39_859_8', 2253, '', '', '1', 5, NULL, NULL),
(8456, '3a-Acetoxy-ent-labda-8(17),12E,14-trien-19-ol', '', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@:5]12[CH2:6][CH2:7][C:8](=[CH2:17])[C@@H:9]([CH2:11][CH:12]=[C:13]([CH3:16])[CH:14]=[CH2:15])[C@:10]1([CH3:20])[CH2:1][CH2:2][C@@H:3](O[C:3001]([CH3:3002])=O)[C@@:4]2([CH3:18])[CH2:19]O', '[H][C@]12CCC(=C)[C@@H](CC=C(C)C=C)[C@]1(C)CC[C@@H](OC(C)=O)[C@@]2(C)CO', '[H][C@:56]12[CH2:24][CH2:38][C:147](=[CH2:108])[C@@H:57]([CH2:23][CH:133]=[C:134]([CH3:12])[CH:141]=[CH2:110])[C@:39]1([CH3:15])[CH2:37][CH2:24][C@@H:83](O[C:170]([CH3:21])=O)[C@@:43]2([CH3:22])[CH2:64]O', '26 27 H 16.79 -15.09 C:15 20.48 -6.34 C:17 20.48 -12.00 C:3002 10.69 -14.83 C:16 18.02 -7.74 C:18 16.51 -15.90 C:20 16.79 -11.29 O 11.91 -12.73 O 13.24 -15.59 C:14 20.48 -7.74 C:12 19.26 -9.87 C:19 14.61 -15.89 C:11 18.02 -10.57 C:7 19.26 -14.14 C:2 14.33 -12.72 C:6 18.02 -14.85 C:1 15.56 -12.00 O 13.12 -14.83 C:3001 11.91 -14.13 C:13 19.26 -8.45 C:8 19.26 -12.72 C:3 14.33 -14.14 C:9 18.02 -12.00 C:5 16.79 -14.14 C:4 15.56 -14.85 C:10 16.79 -12.72 24 1 -1 2 10 2 3 21 2 4 19 1 5 20 1 25 6 -1 26 7 -2 8 19 2 9 12 1 10 20 1 11 13 1 11 20 2 25 12 -2 23 13 -2 14 16 1 14 21 1 15 17 1 15 22 1 16 24 1 17 26 1 18 19 1 22 18 -2 21 23 1 22 25 1 23 26 1 24 25 1 24 26 1', '26 27 H 16.79 -15.09 C 20.48 -6.34 C 20.48 -12.00 C 10.69 -14.83 C 18.02 -7.74 C 16.51 -15.90 C 16.79 -11.29 O 11.91 -12.73 O 13.24 -15.59 C 20.48 -7.74 C 19.26 -9.87 C 14.61 -15.89 C 18.02 -10.57 C 19.26 -14.14 C 14.33 -12.72 C 18.02 -14.85 C 15.56 -12.00 O 13.12 -14.83 C 11.91 -14.13 C 19.26 -8.45 C 19.26 -12.72 C 14.33 -14.14 C 18.02 -12.00 C 16.79 -14.14 C 15.56 -14.85 C 16.79 -12.72 24 1 -1 2 10 2 3 21 2 4 19 1 5 20 1 25 6 -1 26 7 -2 8 19 2 9 12 1 10 20 1 11 13 1 11 20 2 25 12 -2 23 13 -2 14 16 1 14 21 1 15 17 1 15 22 1 16 24 1 17 26 1 18 19 1 22 18 -2 21 23 1 22 25 1 23 26 1 24 25 1 24 26 1', '26 27 H 16.79 -15.09 C:110 20.48 -6.34 C:108 20.48 -12.00 C:21 10.69 -14.83 C:12 18.02 -7.74 C:22 16.51 -15.90 C:15 16.79 -11.29 O 11.91 -12.73 O 13.24 -15.59 C:141 20.48 -7.74 C:133 19.26 -9.87 C:64 14.61 -15.89 C:23 18.02 -10.57 C:38 19.26 -14.14 C:24 14.33 -12.72 C:24 18.02 -14.85 C:37 15.56 -12.00 O 13.12 -14.83 C:170 11.91 -14.13 C:134 19.26 -8.45 C:147 19.26 -12.72 C:83 14.33 -14.14 C:57 18.02 -12.00 C:56 16.79 -14.14 C:43 15.56 -14.85 C:39 16.79 -12.72 24 1 -1 2 10 2 3 21 2 4 19 1 5 20 1 25 6 -1 26 7 -2 8 19 2 9 12 1 10 20 1 11 13 1 11 20 2 25 12 -2 23 13 -2 14 16 1 14 21 1 15 17 1 15 22 1 16 24 1 17 26 1 18 19 1 22 18 -2 21 23 1 22 25 1 23 26 1 24 25 1 24 26 1', 'C22H34O3', 346.242, 'C', 'ph39_859_10', 2253, '', '', '1', 5, NULL, NULL),
(8457, '', '', 'Terpenoids', 'Diterpenoids', 'Prenylcedranes', '[H][C@@:7]13[CH2:11][C@@:1]2([CH2:10][CH:9]=[C:8]1[CH3:19])[C@@H:2]([C:20](=O)O[CH3:20001])[CH2:3][CH2:4][C@@:5]2([H])[C@@:6]3([CH3:18])[CH2:12][CH2:13][CH2:14][C@@H:15]([CH3:17])[C:16](=O)O[CH3:16001]', '[H][C@@]13C[C@@]2(CC=C1C)[C@@H](C(=O)OC)CC[C@@]2([H])[C@@]3(C)CCC[C@@H](C)C(=O)OC', '[H][C@@:48]13[CH2:35][C@@:55]2([CH2:42][CH:120]=[C:140]1[CH3:25])[C@@H:52]([C:177](=O)O[CH3:52])[CH2:30][CH2:23][C@@:61]2([H])[C@@:51]3([CH3:24])[CH2:35][CH2:23][CH2:35][C@@H:39]([CH3:17])[C:175](=O)O[CH3:51]', '28 30 H 16.55 -13.33 H 13.45 -12.99 C:16001 21.11 -11.06 C:20001 10.03 -7.14 C:19 18.23 -11.43 C:17 20.29 -15.20 C:18 13.54 -13.81 O 18.64 -12.06 O 12.73 -7.79 C:9 16.16 -10.10 C:13 16.85 -13.81 C:10 14.75 -9.77 C:14 17.91 -14.73 C:3 11.37 -11.43 C:12 15.53 -14.24 C:4 12.23 -12.60 C:11 15.15 -11.43 O 20.84 -12.43 O 10.42 -8.50 C:8 16.79 -11.43 C:16 19.50 -12.88 C:20 11.78 -8.84 C:15 19.23 -14.24 C:2 12.23 -10.23 C:7 16.16 -12.72 C:5 13.62 -12.13 C:6 14.75 -12.99 C:1 13.62 -10.70 25 1 -1 26 2 -1 3 18 1 4 19 1 5 20 1 6 23 1 27 7 -1 8 21 2 9 22 2 10 12 1 10 20 2 11 13 1 11 15 1 12 28 1 13 23 1 14 16 1 14 24 1 27 15 -2 16 26 1 17 25 1 28 17 -2 18 21 1 19 22 1 20 25 1 23 21 -2 24 22 -2 24 28 1 25 27 1 26 27 1 26 28 1', '28 30 H 16.55 -13.33 H 13.45 -12.99 C 21.11 -11.06 C 10.03 -7.14 C 18.23 -11.43 C 20.29 -15.20 C 13.54 -13.81 O 18.64 -12.06 O 12.73 -7.79 C 16.16 -10.10 C 16.85 -13.81 C 14.75 -9.77 C 17.91 -14.73 C 11.37 -11.43 C 15.53 -14.24 C 12.23 -12.60 C 15.15 -11.43 O 20.84 -12.43 O 10.42 -8.50 C 16.79 -11.43 C 19.50 -12.88 C 11.78 -8.84 C 19.23 -14.24 C 12.23 -10.23 C 16.16 -12.72 C 13.62 -12.13 C 14.75 -12.99 C 13.62 -10.70 25 1 -1 26 2 -1 3 18 1 4 19 1 5 20 1 6 23 1 27 7 -1 8 21 2 9 22 2 10 12 1 10 20 2 11 13 1 11 15 1 12 28 1 13 23 1 14 16 1 14 24 1 27 15 -2 16 26 1 17 25 1 28 17 -2 18 21 1 19 22 1 20 25 1 23 21 -2 24 22 -2 24 28 1 25 27 1 26 27 1 26 28 1', '28 30 H 16.55 -13.33 H 13.45 -12.99 C:51 21.11 -11.06 C:52 10.03 -7.14 C:25 18.23 -11.43 C:17 20.29 -15.20 C:24 13.54 -13.81 O 18.64 -12.06 O 12.73 -7.79 C:120 16.16 -10.10 C:23 16.85 -13.81 C:42 14.75 -9.77 C:35 17.91 -14.73 C:30 11.37 -11.43 C:35 15.53 -14.24 C:23 12.23 -12.60 C:35 15.15 -11.43 O 20.84 -12.43 O 10.42 -8.50 C:140 16.79 -11.43 C:175 19.50 -12.88 C:177 11.78 -8.84 C:39 19.23 -14.24 C:52 12.23 -10.23 C:48 16.16 -12.72 C:61 13.62 -12.13 C:51 14.75 -12.99 C:55 13.62 -10.70 25 1 -1 26 2 -1 3 18 1 4 19 1 5 20 1 6 23 1 27 7 -1 8 21 2 9 22 2 10 12 1 10 20 2 11 13 1 11 15 1 12 28 1 13 23 1 14 16 1 14 24 1 27 15 -2 16 26 1 17 25 1 28 17 -2 18 21 1 19 22 1 20 25 1 23 21 -2 24 22 -2 24 28 1 25 27 1 26 27 1 26 28 1', 'C22H34O4', 362.249, 'C', 'ph41_859_3', 2150, '', '', '1', 5, NULL, NULL),
(8458, '', '', 'Terpenoids', 'Diterpenoids', 'Prenylcedranes', '[H][C@@:7]13[CH2:11][C@@:1]2([CH2:10][CH:9]=[C:8]1[CH3:19])[C@@H:2]([C:20](=O)O)[CH2:3][CH2:4][C@@:5]2([H])[C@@:6]3([CH3:18])[CH2:12][CH2:13][CH2:14][C@@H:15]([CH3:17])[CH2:16]O', '[H][C@@]13C[C@@]2(CC=C1C)[C@@H](C(=O)O)CC[C@@]2([H])[C@@]3(C)CCC[C@@H](C)CO', '[H][C@@:49]13[CH2:34][C@@:55]2([CH2:42][CH:120]=[C:141]1[CH3:25])[C@@H:52]([C:180](=O)O)[CH2:30][CH2:23][C@@:61]2([H])[C@@:51]3([CH3:24])[CH2:36][CH2:23][CH2:35][C@@H:36]([CH3:17])[CH2:68]O', '25 27 H 16.47 -12.99 H 13.38 -12.65 C:19 18.15 -11.10 C:17 20.19 -14.85 C:18 13.47 -13.47 O 12.66 -7.47 O 20.74 -12.10 O 10.38 -8.18 C:9 16.09 -9.78 C:16 19.41 -12.54 C:13 16.77 -13.47 C:14 17.83 -14.38 C:3 11.32 -11.10 C:10 14.68 -9.45 C:12 15.46 -13.90 C:4 12.17 -12.26 C:11 15.08 -11.10 C:20 11.72 -8.51 C:8 16.71 -11.10 C:15 19.14 -13.90 C:2 12.17 -9.91 C:7 16.09 -12.38 C:5 13.55 -11.80 C:6 14.68 -12.65 C:1 13.55 -10.37 22 1 -1 23 2 -1 3 19 1 4 20 1 24 5 -1 6 18 2 7 10 1 8 18 1 9 14 1 9 19 2 20 10 -2 11 12 1 11 15 1 12 20 1 13 16 1 13 21 1 14 25 1 24 15 -2 16 23 1 17 22 1 25 17 -2 21 18 -2 19 22 1 21 25 1 22 24 1 23 24 1 23 25 1', '25 27 H 16.47 -12.99 H 13.38 -12.65 C 18.15 -11.10 C 20.19 -14.85 C 13.47 -13.47 O 12.66 -7.47 O 20.74 -12.10 O 10.38 -8.18 C 16.09 -9.78 C 19.41 -12.54 C 16.77 -13.47 C 17.83 -14.38 C 11.32 -11.10 C 14.68 -9.45 C 15.46 -13.90 C 12.17 -12.26 C 15.08 -11.10 C 11.72 -8.51 C 16.71 -11.10 C 19.14 -13.90 C 12.17 -9.91 C 16.09 -12.38 C 13.55 -11.80 C 14.68 -12.65 C 13.55 -10.37 22 1 -1 23 2 -1 3 19 1 4 20 1 24 5 -1 6 18 2 7 10 1 8 18 1 9 14 1 9 19 2 20 10 -2 11 12 1 11 15 1 12 20 1 13 16 1 13 21 1 14 25 1 24 15 -2 16 23 1 17 22 1 25 17 -2 21 18 -2 19 22 1 21 25 1 22 24 1 23 24 1 23 25 1', '25 27 H 16.47 -12.99 H 13.38 -12.65 C:25 18.15 -11.10 C:17 20.19 -14.85 C:24 13.47 -13.47 O 12.66 -7.47 O 20.74 -12.10 O 10.38 -8.18 C:120 16.09 -9.78 C:68 19.41 -12.54 C:23 16.77 -13.47 C:35 17.83 -14.38 C:30 11.32 -11.10 C:42 14.68 -9.45 C:36 15.46 -13.90 C:23 12.17 -12.26 C:34 15.08 -11.10 C:180 11.72 -8.51 C:141 16.71 -11.10 C:36 19.14 -13.90 C:52 12.17 -9.91 C:49 16.09 -12.38 C:61 13.55 -11.80 C:51 14.68 -12.65 C:55 13.55 -10.37 22 1 -1 23 2 -1 3 19 1 4 20 1 24 5 -1 6 18 2 7 10 1 8 18 1 9 14 1 9 19 2 20 10 -2 11 12 1 11 15 1 12 20 1 13 16 1 13 21 1 14 25 1 24 15 -2 16 23 1 17 22 1 25 17 -2 21 18 -2 19 22 1 21 25 1 22 24 1 23 24 1 23 25 1', 'C20H32O3', 320.228, 'C', 'ph41_859_5', 2150, '', '', '1', 5, NULL, NULL),
(8459, 'Enone dimethyl ester ', '', 'Terpenoids', 'Diterpenoids', 'Prenylcedranes', '[H][C@@:7]13[CH2:11][C@@:1]2([C:10](=O)[CH:9]=[C:8]1[CH3:19])[C@@H:2]([C:20](=O)O[CH3:20001])[CH2:3][CH2:4][C@@:5]2([H])[C@@:6]3([CH3:18])[CH2:12][CH2:13][CH2:14][C@@H:15]([CH3:17])[C:16](=O)O[CH3:16001]', '[H][C@@]13C[C@@]2(C(=O)C=C1C)[C@@H](C(=O)OC)CC[C@@]2([H])[C@@]3(C)CCC[C@@H](C)C(=O)OC', '[H][C@@:53]13[CH2:39][C@@:67]2([C:201](=O)[CH:124]=[C:168]1[CH3:26])[C@@H:43]([C:177](=O)O[CH3:52])[CH2:31][CH2:25][C@@:58]2([H])[C@@:46]3([CH3:25])[CH2:37][CH2:23][CH2:35][C@@H:39]([CH3:17])[C:174](=O)O[CH3:51]', '29 31 H 16.55 -13.33 H 13.44 -12.99 C:16001 21.12 -11.07 C:20001 10.04 -7.14 C:19 18.23 -11.44 C:17 20.28 -15.20 C:18 13.53 -13.81 O 14.45 -8.40 O 18.64 -12.02 O 12.71 -7.77 C:9 16.16 -10.10 C:13 16.85 -13.81 C:14 17.91 -14.73 C:3 11.37 -11.44 C:12 15.53 -14.25 C:4 12.22 -12.60 C:11 15.15 -11.44 O 20.83 -12.44 O 10.43 -8.50 C:8 16.79 -11.44 C:10 14.75 -9.77 C:16 19.50 -12.88 C:20 11.77 -8.83 C:15 19.23 -14.25 C:2 12.22 -10.23 C:7 16.16 -12.72 C:5 13.61 -12.14 C:6 14.75 -12.99 C:1 13.61 -10.70 26 1 -1 27 2 -1 3 18 1 4 19 1 5 20 1 6 24 1 28 7 -1 8 21 2 9 22 2 10 23 2 11 20 2 11 21 1 12 13 1 12 15 1 13 24 1 14 16 1 14 25 1 28 15 -2 16 27 1 17 26 1 29 17 -2 18 22 1 19 23 1 20 26 1 21 29 1 24 22 -2 25 23 -2 25 29 1 26 28 1 27 28 1 27 29 1', '29 31 H 16.55 -13.33 H 13.44 -12.99 C 21.12 -11.07 C 10.04 -7.14 C 18.23 -11.44 C 20.28 -15.20 C 13.53 -13.81 O 14.45 -8.40 O 18.64 -12.02 O 12.71 -7.77 C 16.16 -10.10 C 16.85 -13.81 C 17.91 -14.73 C 11.37 -11.44 C 15.53 -14.25 C 12.22 -12.60 C 15.15 -11.44 O 20.83 -12.44 O 10.43 -8.50 C 16.79 -11.44 C 14.75 -9.77 C 19.50 -12.88 C 11.77 -8.83 C 19.23 -14.25 C 12.22 -10.23 C 16.16 -12.72 C 13.61 -12.14 C 14.75 -12.99 C 13.61 -10.70 26 1 -1 27 2 -1 3 18 1 4 19 1 5 20 1 6 24 1 28 7 -1 8 21 2 9 22 2 10 23 2 11 20 2 11 21 1 12 13 1 12 15 1 13 24 1 14 16 1 14 25 1 28 15 -2 16 27 1 17 26 1 29 17 -2 18 22 1 19 23 1 20 26 1 21 29 1 24 22 -2 25 23 -2 25 29 1 26 28 1 27 28 1 27 29 1', '29 31 H 16.55 -13.33 H 13.44 -12.99 C:51 21.12 -11.07 C:52 10.04 -7.14 C:26 18.23 -11.44 C:17 20.28 -15.20 C:25 13.53 -13.81 O 14.45 -8.40 O 18.64 -12.02 O 12.71 -7.77 C:124 16.16 -10.10 C:23 16.85 -13.81 C:35 17.91 -14.73 C:31 11.37 -11.44 C:37 15.53 -14.25 C:25 12.22 -12.60 C:39 15.15 -11.44 O 20.83 -12.44 O 10.43 -8.50 C:168 16.79 -11.44 C:201 14.75 -9.77 C:174 19.50 -12.88 C:177 11.77 -8.83 C:39 19.23 -14.25 C:43 12.22 -10.23 C:53 16.16 -12.72 C:58 13.61 -12.14 C:46 14.75 -12.99 C:67 13.61 -10.70 26 1 -1 27 2 -1 3 18 1 4 19 1 5 20 1 6 24 1 28 7 -1 8 21 2 9 22 2 10 23 2 11 20 2 11 21 1 12 13 1 12 15 1 13 24 1 14 16 1 14 25 1 28 15 -2 16 27 1 17 26 1 29 17 -2 18 22 1 19 23 1 20 26 1 21 29 1 24 22 -2 25 23 -2 25 29 1 26 28 1 27 28 1 27 29 1', 'C22H32O5', 376.248, 'C', 'ph41_859_4', 2150, '', '', '1', 5, NULL, NULL),
(8460, '', '', 'Terpenoids', 'Diterpenoids', 'Prenylcedranes', '[H][C@@:7]13[CH2:11][C@@:1]2([CH2:10][CH:9]=[C:8]1[CH3:19])[C@@H:2]([CH3:20])[CH2:3][CH2:4][C@@:5]2([H])[C@@:6]3([CH3:18])[CH2:12][CH2:13][CH2:14][C@@H:15]([CH3:17])[CH3:16]', '[H][C@@]13C[C@@]2(CC=C1C)[C@@H](C)CC[C@@]2([H])[C@@]3(C)CCC[C@@H](C)C', '[H][C@@:48]13[CH2:35][C@@:55]2([CH2:42][CH:120]=[C:141]1[CH3:25])[C@@H:42]([CH3:14])[CH2:36][CH2:23][C@@:61]2([H])[C@@:52]3([CH3:24])[CH2:34][CH2:23][CH2:40][C@@H:28]([CH3:23])[CH3:23]', '22 24 H 16.26 -12.44 H 13.17 -12.10 C:19 17.94 -10.55 C:17 19.98 -14.30 C:16 19.20 -11.99 C:20 11.51 -7.96 C:18 13.26 -12.92 C:9 15.87 -9.23 C:13 16.56 -12.92 C:10 14.47 -8.90 C:14 17.62 -13.83 C:3 11.11 -10.55 C:12 15.25 -13.35 C:4 11.96 -11.71 C:11 14.87 -10.55 C:8 16.50 -10.55 C:15 18.93 -13.35 C:2 11.96 -9.36 C:7 15.87 -11.83 C:5 13.34 -11.25 C:6 14.47 -12.10 C:1 13.34 -9.82 19 1 -1 20 2 -1 3 16 1 4 17 1 17 5 -2 18 6 -2 21 7 -1 8 10 1 8 16 2 9 11 1 9 13 1 10 22 1 11 17 1 12 14 1 12 18 1 21 13 -2 14 20 1 15 19 1 22 15 -2 16 19 1 18 22 1 19 21 1 20 21 1 20 22 1', '22 24 H 16.26 -12.44 H 13.17 -12.10 C 17.94 -10.55 C 19.98 -14.30 C 19.20 -11.99 C 11.51 -7.96 C 13.26 -12.92 C 15.87 -9.23 C 16.56 -12.92 C 14.47 -8.90 C 17.62 -13.83 C 11.11 -10.55 C 15.25 -13.35 C 11.96 -11.71 C 14.87 -10.55 C 16.50 -10.55 C 18.93 -13.35 C 11.96 -9.36 C 15.87 -11.83 C 13.34 -11.25 C 14.47 -12.10 C 13.34 -9.82 19 1 -1 20 2 -1 3 16 1 4 17 1 17 5 -2 18 6 -2 21 7 -1 8 10 1 8 16 2 9 11 1 9 13 1 10 22 1 11 17 1 12 14 1 12 18 1 21 13 -2 14 20 1 15 19 1 22 15 -2 16 19 1 18 22 1 19 21 1 20 21 1 20 22 1', '22 24 H 16.26 -12.44 H 13.17 -12.10 C:25 17.94 -10.55 C:23 19.98 -14.30 C:23 19.20 -11.99 C:14 11.51 -7.96 C:24 13.26 -12.92 C:120 15.87 -9.23 C:23 16.56 -12.92 C:42 14.47 -8.90 C:40 17.62 -13.83 C:36 11.11 -10.55 C:34 15.25 -13.35 C:23 11.96 -11.71 C:35 14.87 -10.55 C:141 16.50 -10.55 C:28 18.93 -13.35 C:42 11.96 -9.36 C:48 15.87 -11.83 C:61 13.34 -11.25 C:52 14.47 -12.10 C:55 13.34 -9.82 19 1 -1 20 2 -1 3 16 1 4 17 1 17 5 -2 18 6 -2 21 7 -1 8 10 1 8 16 2 9 11 1 9 13 1 10 22 1 11 17 1 12 14 1 12 18 1 21 13 -2 14 20 1 15 19 1 22 15 -2 16 19 1 18 22 1 19 21 1 20 21 1 20 22 1', 'C20H34', 274.23, 'C', 'ph41_859_6', 2150, '', '', '1', 5, NULL, NULL),
(8461, '', '', 'Terpenoids', 'Diterpenoids', 'Prenylcedranes', '[H][C@@:7]13[CH2:11][C@@:1]2([C:10](=O)[CH:9]=[C:8]1[CH3:19])[C@@H:2]([CH3:20])[CH2:3][CH2:4][C@@:5]2([H])[C@@:6]3([CH3:18])[CH2:12][CH2:13][CH2:14][C@@H:15]([CH3:17])[CH3:16]', '[H][C@@]13C[C@@]2(C(=O)C=C1C)[C@@H](C)CC[C@@]2([H])[C@@]3(C)CCC[C@@H](C)C', '[H][C@@:52]13[CH2:37][C@@:68]2([C:204](=O)[CH:125]=[C:167]1[CH3:26])[C@@H:33]([CH3:14])[CH2:38][CH2:24][C@@:57]2([H])[C@@:47]3([CH3:25])[CH2:35][CH2:23][CH2:40][C@@H:28]([CH3:23])[CH3:23]', '23 25 H 16.26 -12.67 H 13.17 -12.33 C:19 17.94 -10.78 C:17 19.98 -14.53 C:16 19.20 -12.22 C:20 11.51 -8.19 C:18 13.26 -13.15 O 14.18 -7.76 C:9 15.87 -9.46 C:13 16.56 -13.15 C:14 17.62 -14.06 C:3 11.11 -10.78 C:12 15.25 -13.58 C:4 11.96 -11.94 C:11 14.87 -10.78 C:8 16.50 -10.78 C:10 14.47 -9.13 C:15 18.93 -13.58 C:2 11.96 -9.59 C:7 15.87 -12.06 C:5 13.34 -11.48 C:6 14.47 -12.33 C:1 13.34 -10.05 20 1 -1 21 2 -1 3 16 1 4 18 1 18 5 -2 19 6 -2 22 7 -1 8 17 2 9 16 2 9 17 1 10 11 1 10 13 1 11 18 1 12 14 1 12 19 1 22 13 -2 14 21 1 15 20 1 23 15 -2 16 20 1 17 23 1 19 23 1 20 22 1 21 22 1 21 23 1', '23 25 H 16.26 -12.67 H 13.17 -12.33 C 17.94 -10.78 C 19.98 -14.53 C 19.20 -12.22 C 11.51 -8.19 C 13.26 -13.15 O 14.18 -7.76 C 15.87 -9.46 C 16.56 -13.15 C 17.62 -14.06 C 11.11 -10.78 C 15.25 -13.58 C 11.96 -11.94 C 14.87 -10.78 C 16.50 -10.78 C 14.47 -9.13 C 18.93 -13.58 C 11.96 -9.59 C 15.87 -12.06 C 13.34 -11.48 C 14.47 -12.33 C 13.34 -10.05 20 1 -1 21 2 -1 3 16 1 4 18 1 18 5 -2 19 6 -2 22 7 -1 8 17 2 9 16 2 9 17 1 10 11 1 10 13 1 11 18 1 12 14 1 12 19 1 22 13 -2 14 21 1 15 20 1 23 15 -2 16 20 1 17 23 1 19 23 1 20 22 1 21 22 1 21 23 1', '23 25 H 16.26 -12.67 H 13.17 -12.33 C:26 17.94 -10.78 C:23 19.98 -14.53 C:23 19.20 -12.22 C:14 11.51 -8.19 C:25 13.26 -13.15 O 14.18 -7.76 C:125 15.87 -9.46 C:23 16.56 -13.15 C:40 17.62 -14.06 C:38 11.11 -10.78 C:35 15.25 -13.58 C:24 11.96 -11.94 C:37 14.87 -10.78 C:167 16.50 -10.78 C:204 14.47 -9.13 C:28 18.93 -13.58 C:33 11.96 -9.59 C:52 15.87 -12.06 C:57 13.34 -11.48 C:47 14.47 -12.33 C:68 13.34 -10.05 20 1 -1 21 2 -1 3 16 1 4 18 1 18 5 -2 19 6 -2 22 7 -1 8 17 2 9 16 2 9 17 1 10 11 1 10 13 1 11 18 1 12 14 1 12 19 1 22 13 -2 14 21 1 15 20 1 23 15 -2 16 20 1 17 23 1 19 23 1 20 22 1 21 22 1 21 23 1', 'C20H32O', 288.229, 'C', 'ph41_859_7', 2150, '', '', '1', 5, NULL, NULL),
(8462, '', 'ent-1a,7b,14a-Triacethoxy-kaur-16-en-15-on', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:5]23[CH2:6][C@@H:7](O[C:7001]([CH3:7002])=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])[C@H:1](O[C:1001]([CH3:1002])=O)[CH2:2][CH2:3][C@@:4]3([CH3:18])[CH3:19])[C@H:14]4O[C:14001]([CH3:14002])=O', '[H][C@]23C[C@@H](OC(C)=O)[C@]14C(=O)C(=C)[C@@H](CC[C@@]1([H])[C@]2(C)[C@H](OC(C)=O)CC[C@@]3(C)C)[C@H]4OC(C)=O', '[H][C@:47]23[CH2:24][C@@H:74](O[C:170]([CH3:21])=O)[C@:61]14[C:204](=O)[C:146](=[CH2:118])[C@@H:44]([CH2:33][CH2:17][C@@:49]1([H])[C@:43]2([CH3:19])[C@H:73](O[C:170]([CH3:21])=O)[CH2:23][CH2:35][C@@:33]3([CH3:33])[CH3:21])[C@H:75]4O[C:171]([CH3:21])=O', '35 38 H 13.84 -13.55 H 15.05 -11.43 C:17 19.96 -9.69 C:1002 10.23 -9.01 C:7002 18.72 -15.28 C:14002 20.89 -12.71 C:18 13.57 -14.30 C:19 11.60 -14.21 C:20 13.82 -9.74 O 11.40 -6.94 O 16.30 -15.34 O 18.60 -13.51 O 18.37 -12.71 C:2 11.40 -11.15 C:12 16.26 -8.33 C:3 11.40 -12.54 C:11 15.05 -9.03 C:6 15.05 -13.27 O 12.59 -9.04 O 17.50 -13.21 O 19.06 -11.12 C:1001 11.40 -8.32 C:7001 17.50 -14.61 C:14001 19.52 -12.44 C:16 18.60 -10.02 C:15 17.80 -11.45 C:1 12.59 -10.44 C:7 16.30 -12.54 C:13 17.46 -9.03 C:14 17.50 -10.44 C:4 12.59 -13.27 C:5 13.84 -12.54 C:9 15.05 -10.44 C:10 13.84 -11.15 C:8 16.30 -11.15 32 1 -1 33 2 -1 3 25 2 4 22 1 5 23 1 6 24 1 31 7 -1 31 8 -2 34 9 -2 10 22 2 11 23 2 12 24 2 13 26 2 14 16 1 14 27 1 15 17 1 15 29 1 16 31 1 17 33 1 18 28 1 18 32 1 19 22 1 27 19 -1 20 23 1 28 20 -2 21 24 1 30 21 -1 25 26 1 25 29 1 26 35 1 27 34 1 28 35 1 29 30 -2 35 30 -2 31 32 1 32 34 1 33 34 1 33 35 1', '35 38 H 13.84 -13.55 H 15.05 -11.43 C 19.96 -9.69 C 10.23 -9.01 C 18.72 -15.28 C 20.89 -12.71 C 13.57 -14.30 C 11.60 -14.21 C 13.82 -9.74 O 11.40 -6.94 O 16.30 -15.34 O 18.60 -13.51 O 18.37 -12.71 C 11.40 -11.15 C 16.26 -8.33 C 11.40 -12.54 C 15.05 -9.03 C 15.05 -13.27 O 12.59 -9.04 O 17.50 -13.21 O 19.06 -11.12 C 11.40 -8.32 C 17.50 -14.61 C 19.52 -12.44 C 18.60 -10.02 C 17.80 -11.45 C 12.59 -10.44 C 16.30 -12.54 C 17.46 -9.03 C 17.50 -10.44 C 12.59 -13.27 C 13.84 -12.54 C 15.05 -10.44 C 13.84 -11.15 C 16.30 -11.15 32 1 -1 33 2 -1 3 25 2 4 22 1 5 23 1 6 24 1 31 7 -1 31 8 -2 34 9 -2 10 22 2 11 23 2 12 24 2 13 26 2 14 16 1 14 27 1 15 17 1 15 29 1 16 31 1 17 33 1 18 28 1 18 32 1 19 22 1 27 19 -1 20 23 1 28 20 -2 21 24 1 30 21 -1 25 26 1 25 29 1 26 35 1 27 34 1 28 35 1 29 30 -2 35 30 -2 31 32 1 32 34 1 33 34 1 33 35 1', '35 38 H 13.84 -13.55 H 15.05 -11.43 C:118 19.96 -9.69 C:21 10.23 -9.01 C:21 18.72 -15.28 C:21 20.89 -12.71 C:33 13.57 -14.30 C:21 11.60 -14.21 C:19 13.82 -9.74 O 11.40 -6.94 O 16.30 -15.34 O 18.60 -13.51 O 18.37 -12.71 C:23 11.40 -11.15 C:33 16.26 -8.33 C:35 11.40 -12.54 C:17 15.05 -9.03 C:24 15.05 -13.27 O 12.59 -9.04 O 17.50 -13.21 O 19.06 -11.12 C:170 11.40 -8.32 C:170 17.50 -14.61 C:171 19.52 -12.44 C:146 18.60 -10.02 C:204 17.80 -11.45 C:73 12.59 -10.44 C:74 16.30 -12.54 C:44 17.46 -9.03 C:75 17.50 -10.44 C:33 12.59 -13.27 C:47 13.84 -12.54 C:49 15.05 -10.44 C:43 13.84 -11.15 C:61 16.30 -11.15 32 1 -1 33 2 -1 3 25 2 4 22 1 5 23 1 6 24 1 31 7 -1 31 8 -2 34 9 -2 10 22 2 11 23 2 12 24 2 13 26 2 14 16 1 14 27 1 15 17 1 15 29 1 16 31 1 17 33 1 18 28 1 18 32 1 19 22 1 27 19 -1 20 23 1 28 20 -2 21 24 1 30 21 -1 25 26 1 25 29 1 26 35 1 27 34 1 28 35 1 29 30 -2 35 30 -2 31 32 1 32 34 1 33 34 1 33 35 1', 'C26H36O7', 460.29, 'P', 'cpb03_590_2', 1525, '', '', '1', 36, NULL, NULL),
(8463, '', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:5]23[CH2:6][CH2:7][C@@:8]14[CH2:14][C@H:13]([CH2:12][C@H:11](O)[C@@:9]1([H])[C@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@@:4]3([CH3:18])[C:19](=O)O)[C@@H:16]([CH3:17])[C:15]4=O', '[H][C@]23CC[C@@]14C[C@H](C[C@H](O)[C@@]1([H])[C@]2(C)CCC[C@@]3(C)C(=O)O)[C@@H](C)C4=O', '[H][C@:56]23[CH2:20][CH2:33][C@@:50]14[CH2:37][C@H:35]([CH2:34][C@H:65](O)[C@@:63]1([H])[C@:39]2([CH3:16])[CH2:39][CH2:19][CH2:38][C@@:44]3([CH3:29])[C:183](=O)O)[C@@H:50]([CH3:11])[C:223]4=O', '26 29 H 14.33 -12.75 H 15.55 -10.63 C:17 20.43 -8.67 C:18 14.05 -13.51 C:20 14.33 -8.95 O 12.61 -14.72 O 18.92 -11.93 O 10.68 -13.42 O 14.31 -7.53 C:2 11.88 -10.35 C:3 11.88 -11.75 C:6 15.55 -12.47 C:1 13.08 -9.64 C:7 16.77 -11.75 C:12 16.77 -7.52 C:14 17.98 -9.64 C:19 12.07 -13.42 C:15 18.34 -10.65 C:16 19.14 -9.23 C:11 15.55 -8.23 C:13 17.98 -8.23 C:5 14.33 -11.75 C:4 13.08 -12.47 C:10 14.33 -10.35 C:9 15.55 -9.64 C:8 16.77 -10.35 22 1 -1 25 2 -1 19 3 -1 23 4 -1 24 5 -2 6 17 2 7 18 2 8 17 1 20 9 -1 10 11 1 10 13 1 11 23 1 12 14 1 12 22 1 13 24 1 14 26 1 15 20 1 15 21 1 21 16 -2 26 16 -2 23 17 -2 18 19 1 18 26 1 19 21 1 20 25 1 22 23 1 22 24 1 24 25 1 25 26 1', '26 29 H 14.33 -12.75 H 15.55 -10.63 C 20.43 -8.67 C 14.05 -13.51 C 14.33 -8.95 O 12.61 -14.72 O 18.92 -11.93 O 10.68 -13.42 O 14.31 -7.53 C 11.88 -10.35 C 11.88 -11.75 C 15.55 -12.47 C 13.08 -9.64 C 16.77 -11.75 C 16.77 -7.52 C 17.98 -9.64 C 12.07 -13.42 C 18.34 -10.65 C 19.14 -9.23 C 15.55 -8.23 C 17.98 -8.23 C 14.33 -11.75 C 13.08 -12.47 C 14.33 -10.35 C 15.55 -9.64 C 16.77 -10.35 22 1 -1 25 2 -1 19 3 -1 23 4 -1 24 5 -2 6 17 2 7 18 2 8 17 1 20 9 -1 10 11 1 10 13 1 11 23 1 12 14 1 12 22 1 13 24 1 14 26 1 15 20 1 15 21 1 21 16 -2 26 16 -2 23 17 -2 18 19 1 18 26 1 19 21 1 20 25 1 22 23 1 22 24 1 24 25 1 25 26 1', '26 29 H 14.33 -12.75 H 15.55 -10.63 C:11 20.43 -8.67 C:29 14.05 -13.51 C:16 14.33 -8.95 O 12.61 -14.72 O 18.92 -11.93 O 10.68 -13.42 O 14.31 -7.53 C:19 11.88 -10.35 C:38 11.88 -11.75 C:20 15.55 -12.47 C:39 13.08 -9.64 C:33 16.77 -11.75 C:34 16.77 -7.52 C:37 17.98 -9.64 C:183 12.07 -13.42 C:223 18.34 -10.65 C:50 19.14 -9.23 C:65 15.55 -8.23 C:35 17.98 -8.23 C:56 14.33 -11.75 C:44 13.08 -12.47 C:39 14.33 -10.35 C:63 15.55 -9.64 C:50 16.77 -10.35 22 1 -1 25 2 -1 19 3 -1 23 4 -1 24 5 -2 6 17 2 7 18 2 8 17 1 20 9 -1 10 11 1 10 13 1 11 23 1 12 14 1 12 22 1 13 24 1 14 26 1 15 20 1 15 21 1 21 16 -2 26 16 -2 23 17 -2 18 19 1 18 26 1 19 21 1 20 25 1 22 23 1 22 24 1 24 25 1 25 26 1', 'C20H30O4', 334.227, 'P', 'ph40_439_11', 510, 'Chemical shift at C-16 not OH', '', '1', 36, NULL, NULL),
(8464, '', 'ent-17-Hydroxy- 15-oxokauran-19-oic  acid ', '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])[C:19](=O)O)[C@@H:16]([CH2:17]O)[C:15]4=O', '[H][C@]23CC[C@@]14C[C@H](CC[C@@]1([H])[C@]2(C)CCC[C@@]3(C)C(=O)O)[C@@H](CO)C4=O', '[H][C@:56]23[CH2:20][CH2:34][C@@:53]14[CH2:37][C@H:33]([CH2:25][CH2:19][C@@:52]1([H])[C@:40]2([CH3:16])[CH2:40][CH2:19][CH2:38][C@@:44]3([CH3:29])[C:183](=O)O)[C@@H:55]([CH2:61]O)[C:226]4=O', '26 29 H 13.78 -12.76 H 15.01 -10.63 C:18 13.50 -13.52 C:20 13.76 -8.95 O 12.06 -14.74 O 18.38 -11.93 O 21.02 -9.35 O 10.12 -13.43 C:17 19.84 -8.59 C:2 11.32 -10.35 C:12 16.23 -7.52 C:11 15.01 -8.23 C:3 11.32 -11.75 C:1 12.53 -9.64 C:6 15.01 -12.48 C:7 16.23 -11.75 C:14 17.44 -9.64 C:19 11.52 -13.43 C:15 17.80 -10.65 C:13 17.44 -8.23 C:16 18.60 -9.23 C:5 13.78 -11.75 C:9 15.01 -9.64 C:4 12.53 -12.48 C:10 13.78 -10.35 C:8 16.23 -10.35 22 1 -1 23 2 -1 24 3 -1 25 4 -2 5 18 2 6 19 2 7 9 1 8 18 1 21 9 -1 10 13 1 10 14 1 11 12 1 11 20 1 12 23 1 13 24 1 14 25 1 15 16 1 15 22 1 16 26 1 20 17 -2 26 17 -2 24 18 -2 19 21 1 19 26 1 20 21 1 22 24 1 22 25 1 23 25 1 23 26 1', '26 29 H 13.78 -12.76 H 15.01 -10.63 C 13.50 -13.52 C 13.76 -8.95 O 12.06 -14.74 O 18.38 -11.93 O 21.02 -9.35 O 10.12 -13.43 C 19.84 -8.59 C 11.32 -10.35 C 16.23 -7.52 C 15.01 -8.23 C 11.32 -11.75 C 12.53 -9.64 C 15.01 -12.48 C 16.23 -11.75 C 17.44 -9.64 C 11.52 -13.43 C 17.80 -10.65 C 17.44 -8.23 C 18.60 -9.23 C 13.78 -11.75 C 15.01 -9.64 C 12.53 -12.48 C 13.78 -10.35 C 16.23 -10.35 22 1 -1 23 2 -1 24 3 -1 25 4 -2 5 18 2 6 19 2 7 9 1 8 18 1 21 9 -1 10 13 1 10 14 1 11 12 1 11 20 1 12 23 1 13 24 1 14 25 1 15 16 1 15 22 1 16 26 1 20 17 -2 26 17 -2 24 18 -2 19 21 1 19 26 1 20 21 1 22 24 1 22 25 1 23 25 1 23 26 1', '26 29 H 13.78 -12.76 H 15.01 -10.63 C:29 13.50 -13.52 C:16 13.76 -8.95 O 12.06 -14.74 O 18.38 -11.93 O 21.02 -9.35 O 10.12 -13.43 C:61 19.84 -8.59 C:19 11.32 -10.35 C:25 16.23 -7.52 C:19 15.01 -8.23 C:38 11.32 -11.75 C:40 12.53 -9.64 C:20 15.01 -12.48 C:34 16.23 -11.75 C:37 17.44 -9.64 C:183 11.52 -13.43 C:226 17.80 -10.65 C:33 17.44 -8.23 C:55 18.60 -9.23 C:56 13.78 -11.75 C:52 15.01 -9.64 C:44 12.53 -12.48 C:40 13.78 -10.35 C:53 16.23 -10.35 22 1 -1 23 2 -1 24 3 -1 25 4 -2 5 18 2 6 19 2 7 9 1 8 18 1 21 9 -1 10 13 1 10 14 1 11 12 1 11 20 1 12 23 1 13 24 1 14 25 1 15 16 1 15 22 1 16 26 1 20 17 -2 26 17 -2 24 18 -2 19 21 1 19 26 1 20 21 1 22 24 1 22 25 1 23 25 1 23 26 1', 'C20H30O4', 334.227, 'C', 'ph40_439_12', 510, 'Chemical shift at C-16 not OH', '', '1', 36, NULL, NULL),
(8465, '', '', 'Terpenoids', 'Meromonoterpenoids', 'Dimethyloctanes', '[CH2:8]=[C:7]([CH3:9])[C@@H:6]([CH2:5][CH2:4][C:3]([CH3:10])=[CH:2][CH2:1]O[c:108]2[c:107]1o[cH:112][cH:111][c:106]1[cH:105][c:110]3[cH:104][cH:103][c:102](=O)o[c:109]23)OO', 'C=C(C)[C@@H](CCC(C)=CCOc2c1occc1cc3ccc(=O)oc23)OO', '[CH2:115]=[C:144]([CH3:17])[C@@H:89]([CH2:29][CH2:36][C:142]([CH3:17])=[CH:120][CH2:70]O[c:132]2[c:149]1o[cH:147][cH:107][c:126]1[cH:113][c:117]3[cH:145][cH:115][c:161](=O)o[c:144]23)OO', '27 29 C:8 8.41 -12.55 C:9 9.60 -10.43 C:10 14.47 -10.43 O 16.88 -7.64 O 9.60 -14.65 C:2 15.68 -12.55 C:112 22.18 -14.05 C:103 19.28 -7.64 C:111 22.75 -12.77 C:104 20.49 -8.35 C:105 21.71 -10.43 C:1 16.88 -11.84 C:4 13.27 -12.55 C:5 12.05 -11.84 O 10.80 -13.95 O 18.08 -12.55 O 20.78 -13.90 O 18.08 -9.74 C:7 9.60 -11.84 C:3 14.47 -11.84 C:108 19.28 -11.84 C:102 18.08 -8.34 C:106 21.71 -11.84 C:110 20.49 -9.74 C:107 20.49 -12.55 C:109 19.28 -10.43 C:6 10.80 -12.55 1 19 2 2 19 1 3 20 1 4 22 2 5 15 1 6 12 1 6 20 2 7 9 2 7 17 1 8 10 2 8 22 1 9 23 1 10 24 1 11 23 1 11 24 2 12 16 1 13 14 1 13 20 1 14 27 1 27 15 -1 16 21 1 17 25 1 18 22 1 18 26 1 19 27 1 21 25 1 21 26 2 23 25 2 24 26 1', '27 29 C 8.41 -12.55 C 9.60 -10.43 C 14.47 -10.43 O 16.88 -7.64 O 9.60 -14.65 C 15.68 -12.55 C 22.18 -14.05 C 19.28 -7.64 C 22.75 -12.77 C 20.49 -8.35 C 21.71 -10.43 C 16.88 -11.84 C 13.27 -12.55 C 12.05 -11.84 O 10.80 -13.95 O 18.08 -12.55 O 20.78 -13.90 O 18.08 -9.74 C 9.60 -11.84 C 14.47 -11.84 C 19.28 -11.84 C 18.08 -8.34 C 21.71 -11.84 C 20.49 -9.74 C 20.49 -12.55 C 19.28 -10.43 C 10.80 -12.55 1 19 2 2 19 1 3 20 1 4 22 2 5 15 1 6 12 1 6 20 2 7 9 2 7 17 1 8 10 2 8 22 1 9 23 1 10 24 1 11 23 1 11 24 2 12 16 1 13 14 1 13 20 1 14 27 1 27 15 -1 16 21 1 17 25 1 18 22 1 18 26 1 19 27 1 21 25 1 21 26 2 23 25 2 24 26 1', '27 29 C:115 8.41 -12.55 C:17 9.60 -10.43 C:17 14.47 -10.43 O 16.88 -7.64 O 9.60 -14.65 C:120 15.68 -12.55 C:147 22.18 -14.05 C:115 19.28 -7.64 C:107 22.75 -12.77 C:145 20.49 -8.35 C:113 21.71 -10.43 C:70 16.88 -11.84 C:36 13.27 -12.55 C:29 12.05 -11.84 O 10.80 -13.95 O 18.08 -12.55 O 20.78 -13.90 O 18.08 -9.74 C:144 9.60 -11.84 C:142 14.47 -11.84 C:132 19.28 -11.84 C:161 18.08 -8.34 C:126 21.71 -11.84 C:117 20.49 -9.74 C:149 20.49 -12.55 C:144 19.28 -10.43 C:89 10.80 -12.55 1 19 2 2 19 1 3 20 1 4 22 2 5 15 1 6 12 1 6 20 2 7 9 2 7 17 1 8 10 2 8 22 1 9 23 1 10 24 1 11 23 1 11 24 2 12 16 1 13 14 1 13 20 1 14 27 1 27 15 -1 16 21 1 17 25 1 18 22 1 18 26 1 19 27 1 21 25 1 21 26 2 23 25 2 24 26 1', 'C21H22O6', 370.221, 'Y', 'np92_851_16', 1859, '', '', '1', 1, NULL, NULL),
(8466, '', '', 'Terpenoids', 'Meromonoterpenoids', 'Dimethyloctanes', '[CH2:8]=[C:7]([CH3:9])[CH:6](O)[CH2:5][CH2:4][C:3]([CH3:10])=[CH:2][CH2:1][c:106]2[cH:105][c:110]1[cH:104][cH:103][c:102](=O)o[c:109]1[cH:108][c:107]2O', 'C=C(C)C(O)CCC(C)=CCc2cc1ccc(=O)oc1cc2O', '[CH2:111]=[C:147]([CH3:17])[CH:76](O)[CH2:33][CH2:36][C:138]([CH3:16])=[CH:122][CH2:29][c:126]2[cH:128][c:112]1[cH:144][cH:112][c:162](=O)o[c:154]1[cH:103][c:159]2O', '23 24 C:8 8.29 -10.08 C:9 9.52 -7.98 C:10 14.37 -7.98 O 22.86 -14.27 O 19.21 -7.98 O 10.73 -11.49 C:2 15.58 -10.08 C:103 20.43 -14.27 C:104 19.22 -13.58 C:108 20.43 -10.07 C:105 18.00 -11.49 C:1 16.77 -9.38 C:4 13.15 -10.08 C:5 11.95 -9.38 O 21.64 -12.18 C:7 9.52 -9.38 C:3 14.37 -9.38 C:107 19.21 -9.38 C:106 18.00 -10.08 C:102 21.64 -13.57 C:110 19.21 -12.19 C:109 20.43 -11.48 C:6 10.73 -10.08 1 16 2 2 16 1 3 17 1 4 20 2 5 18 1 6 23 1 7 12 1 7 17 2 8 9 2 8 20 1 9 21 1 10 18 2 10 22 1 11 19 2 11 21 1 12 19 1 13 14 1 13 17 1 14 23 1 15 20 1 15 22 1 16 23 1 18 19 1 21 22 2', '23 24 C 8.29 -10.08 C 9.52 -7.98 C 14.37 -7.98 O 22.86 -14.27 O 19.21 -7.98 O 10.73 -11.49 C 15.58 -10.08 C 20.43 -14.27 C 19.22 -13.58 C 20.43 -10.07 C 18.00 -11.49 C 16.77 -9.38 C 13.15 -10.08 C 11.95 -9.38 O 21.64 -12.18 C 9.52 -9.38 C 14.37 -9.38 C 19.21 -9.38 C 18.00 -10.08 C 21.64 -13.57 C 19.21 -12.19 C 20.43 -11.48 C 10.73 -10.08 1 16 2 2 16 1 3 17 1 4 20 2 5 18 1 6 23 1 7 12 1 7 17 2 8 9 2 8 20 1 9 21 1 10 18 2 10 22 1 11 19 2 11 21 1 12 19 1 13 14 1 13 17 1 14 23 1 15 20 1 15 22 1 16 23 1 18 19 1 21 22 2', '23 24 C:111 8.29 -10.08 C:17 9.52 -7.98 C:16 14.37 -7.98 O 22.86 -14.27 O 19.21 -7.98 O 10.73 -11.49 C:122 15.58 -10.08 C:112 20.43 -14.27 C:144 19.22 -13.58 C:103 20.43 -10.07 C:128 18.00 -11.49 C:29 16.77 -9.38 C:36 13.15 -10.08 C:33 11.95 -9.38 O 21.64 -12.18 C:147 9.52 -9.38 C:138 14.37 -9.38 C:159 19.21 -9.38 C:126 18.00 -10.08 C:162 21.64 -13.57 C:112 19.21 -12.19 C:154 20.43 -11.48 C:76 10.73 -10.08 1 16 2 2 16 1 3 17 1 4 20 2 5 18 1 6 23 1 7 12 1 7 17 2 8 9 2 8 20 1 9 21 1 10 18 2 10 22 1 11 19 2 11 21 1 12 19 1 13 14 1 13 17 1 14 23 1 15 20 1 15 22 1 16 23 1 18 19 1 21 22 2', 'C19H22O4', 314.201, 'Y', 'np92_851_22', 1859, '', '', '1', 1, NULL, NULL),
(8467, '', '12-O-b-D-glucopyranosyl-3,11,16-trihydroxyabieta-8,11,13-triene', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@@:5]34[CH2:6][CH2:7][c:8]2[cH:14][c:13]([C@H:15]([CH3:16])[CH2:17]O)[c:12](O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[c:11](O)[c:9]2[C@@:10]3([CH3:20])[CH2:1][CH2:2][C@H:3](O)[C@@:4]4([CH3:19])[CH3:18]', '[H][C@@]34CCc2cc([C@H](C)CO)c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2[C@@]3(C)CC[C@H](O)[C@@]4(C)C', '[H][C@@:55]34[CH2:20][CH2:34][c:135]2[cH:119][c:137]([C@H:35]([CH3:19])[CH2:69]O)[c:143](O[C@@H:108]1O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:76]1O)[c:149](O)[c:135]2[C@@:41]3([CH3:20])[CH2:36][CH2:29][C@H:80](O)[C@@:41]4([CH3:17])[CH3:30]', '36 39 H 13.72 -16.13 C:16 18.64 -9.51 C:19 11.46 -16.88 C:18 13.46 -16.98 C:20 13.72 -12.35 O 21.07 -10.90 O 10.13 -8.85 O 13.77 -10.89 O 10.07 -15.93 O 13.74 -5.35 O 11.34 -6.74 O 16.17 -6.75 C:14 17.42 -13.07 C:17 19.88 -11.63 C:106 11.34 -9.55 C:7 16.18 -15.22 C:2 11.27 -13.80 C:6 14.95 -15.92 C:1 12.49 -13.07 O 16.18 -9.55 O 13.75 -9.55 C:8 16.18 -13.80 C:11 14.95 -11.63 C:13 17.42 -11.63 C:12 16.18 -10.96 C:9 14.95 -13.07 C:15 18.64 -10.96 C:3 11.27 -15.22 C:103 13.75 -6.75 C:104 12.55 -7.45 C:102 14.96 -7.45 C:105 12.55 -8.85 C:101 14.96 -8.85 C:4 12.49 -15.92 C:5 13.72 -15.22 C:10 13.72 -13.80 35 1 -2 27 2 -2 34 3 -1 34 4 -2 36 5 -1 6 14 1 7 15 1 8 23 1 28 9 -1 29 10 -2 30 11 -1 31 12 -1 13 22 1 13 24 2 14 27 1 32 15 -2 16 18 1 16 22 1 17 19 1 17 28 1 18 35 1 19 36 1 20 25 1 33 20 -2 21 32 1 21 33 1 22 26 2 23 25 2 23 26 1 24 25 1 24 27 1 26 36 1 28 34 1 29 30 1 29 31 1 30 32 1 31 33 1 34 35 1 35 36 1', '36 39 H 13.72 -16.13 C 18.64 -9.51 C 11.46 -16.88 C 13.46 -16.98 C 13.72 -12.35 O 21.07 -10.90 O 10.13 -8.85 O 13.77 -10.89 O 10.07 -15.93 O 13.74 -5.35 O 11.34 -6.74 O 16.17 -6.75 C 17.42 -13.07 C 19.88 -11.63 C 11.34 -9.55 C 16.18 -15.22 C 11.27 -13.80 C 14.95 -15.92 C 12.49 -13.07 O 16.18 -9.55 O 13.75 -9.55 C 16.18 -13.80 C 14.95 -11.63 C 17.42 -11.63 C 16.18 -10.96 C 14.95 -13.07 C 18.64 -10.96 C 11.27 -15.22 C 13.75 -6.75 C 12.55 -7.45 C 14.96 -7.45 C 12.55 -8.85 C 14.96 -8.85 C 12.49 -15.92 C 13.72 -15.22 C 13.72 -13.80 35 1 -2 27 2 -2 34 3 -1 34 4 -2 36 5 -1 6 14 1 7 15 1 8 23 1 28 9 -1 29 10 -2 30 11 -1 31 12 -1 13 22 1 13 24 2 14 27 1 32 15 -2 16 18 1 16 22 1 17 19 1 17 28 1 18 35 1 19 36 1 20 25 1 33 20 -2 21 32 1 21 33 1 22 26 2 23 25 2 23 26 1 24 25 1 24 27 1 26 36 1 28 34 1 29 30 1 29 31 1 30 32 1 31 33 1 34 35 1 35 36 1', '36 39 H 13.72 -16.13 C:19 18.64 -9.51 C:17 11.46 -16.88 C:30 13.46 -16.98 C:20 13.72 -12.35 O 21.07 -10.90 O 10.13 -8.85 O 13.77 -10.89 O 10.07 -15.93 O 13.74 -5.35 O 11.34 -6.74 O 16.17 -6.75 C:119 17.42 -13.07 C:69 19.88 -11.63 C:63 11.34 -9.55 C:34 16.18 -15.22 C:29 11.27 -13.80 C:20 14.95 -15.92 C:36 12.49 -13.07 O 16.18 -9.55 O 13.75 -9.55 C:135 16.18 -13.80 C:149 14.95 -11.63 C:137 17.42 -11.63 C:143 16.18 -10.96 C:135 14.95 -13.07 C:35 18.64 -10.96 C:80 11.27 -15.22 C:79 13.75 -6.75 C:72 12.55 -7.45 C:76 14.96 -7.45 C:78 12.55 -8.85 C:108 14.96 -8.85 C:41 12.49 -15.92 C:55 13.72 -15.22 C:41 13.72 -13.80 35 1 -2 27 2 -2 34 3 -1 34 4 -2 36 5 -1 6 14 1 7 15 1 8 23 1 28 9 -1 29 10 -2 30 11 -1 31 12 -1 13 22 1 13 24 2 14 27 1 32 15 -2 16 18 1 16 22 1 17 19 1 17 28 1 18 35 1 19 36 1 20 25 1 33 20 -2 21 32 1 21 33 1 22 26 2 23 25 2 23 26 1 24 25 1 24 27 1 26 36 1 28 34 1 29 30 1 29 31 1 30 32 1 31 33 1 34 35 1 35 36 1', 'C26H40O9', 496.281, 'M', 'np08_755_1', 1339, 'Intercambiados Me-18 y 19', '', '1', 1, NULL, NULL),
(8468, 'Acetyldeschloroelatol', '', 'Terpenoids', 'Sesquiterpenoids', 'Chamigranes', '[CH2:14]=[C:7]1[CH2:8][C@H:9](O[C:9001]([CH3:9002])=O)[C@H:10](Br)[C@@:11]([CH3:12])([CH3:13])[C@@:6]12[CH2:5][CH:4]=[C:3]([CH3:15])[CH2:2][CH2:1]2', 'C=C1C[C@H](OC(C)=O)[C@H](Br)[C@@](C)(C)[C@@]12CC=C(C)CC2', '[CH2:116]=[C:141]1[CH2:37][C@H:74](O[C:170]([CH3:21])=O)[C@H:64](Br)[C@@:44]([CH3:20])([CH3:24])[C@@:47]12[CH2:30][CH:119]=[C:133]([CH3:23])[CH2:28][CH2:26]2', '20 21 C:14 15.59 -13.96 C:9002 20.42 -9.66 C:15 10.75 -13.96 C:12 13.99 -9.04 C:13 12.99 -10.28 O 19.25 -11.79 Br 15.59 -8.36 C:4 13.17 -13.96 C:2 11.97 -11.88 C:5 14.39 -13.26 C:1 13.17 -11.18 C:8 16.80 -11.88 O 17.99 -9.74 C:9001 19.25 -10.45 C:3 11.97 -13.26 C:7 15.59 -12.58 C:10 15.59 -9.74 C:9 16.80 -10.45 C:11 14.39 -10.45 C:6 14.39 -11.88 1 16 2 2 14 1 3 15 1 19 4 -1 19 5 -2 6 14 2 17 7 -1 8 10 1 8 15 2 9 11 1 9 15 1 20 10 -2 20 11 -1 12 16 1 12 18 1 13 14 1 18 13 -1 16 20 1 17 18 1 17 19 1 19 20 1', '20 21 C 15.59 -13.96 C 20.42 -9.66 C 10.75 -13.96 C 13.99 -9.04 C 12.99 -10.28 O 19.25 -11.79 Br 15.59 -8.36 C 13.17 -13.96 C 11.97 -11.88 C 14.39 -13.26 C 13.17 -11.18 C 16.80 -11.88 O 17.99 -9.74 C 19.25 -10.45 C 11.97 -13.26 C 15.59 -12.58 C 15.59 -9.74 C 16.80 -10.45 C 14.39 -10.45 C 14.39 -11.88 1 16 2 2 14 1 3 15 1 19 4 -1 19 5 -2 6 14 2 17 7 -1 8 10 1 8 15 2 9 11 1 9 15 1 20 10 -2 20 11 -1 12 16 1 12 18 1 13 14 1 18 13 -1 16 20 1 17 18 1 17 19 1 19 20 1', '20 21 C:116 15.59 -13.96 C:21 20.42 -9.66 C:23 10.75 -13.96 C:20 13.99 -9.04 C:24 12.99 -10.28 O 19.25 -11.79 Br 15.59 -8.36 C:119 13.17 -13.96 C:28 11.97 -11.88 C:30 14.39 -13.26 C:26 13.17 -11.18 C:37 16.80 -11.88 O 17.99 -9.74 C:170 19.25 -10.45 C:133 11.97 -13.26 C:141 15.59 -12.58 C:64 15.59 -9.74 C:74 16.80 -10.45 C:44 14.39 -10.45 C:47 14.39 -11.88 1 16 2 2 14 1 3 15 1 19 4 -1 19 5 -2 6 14 2 17 7 -1 8 10 1 8 15 2 9 11 1 9 15 1 20 10 -2 20 11 -1 12 16 1 12 18 1 13 14 1 18 13 -1 16 20 1 17 18 1 17 19 1 19 20 1', 'C17H25BrO2', 341.085, '', 'np05_1677_2', 518, '', '', '1', 1, NULL, NULL),
(8469, 'Oidiolactone E', '10a-Hydroxy-4b,8-dimethyl-3-oxo-3,4,4a,4b,5,6,7,8,8a,10a-decahydro-1H-2-oxaphenanthrene-8-carboxylic acid', 'Terpenoids', 'Diterpenoids', 'Miscellanea', '[H][C@@:5]23[CH:6]=[CH:7][C@:8]1(O)[CH2:13]O[C:12](=O)[CH2:11][C@:9]1([H])[C@@:10]2([CH3:16])[CH2:1][CH2:2][CH2:3][C@:4]3([CH3:14])[C:15](=O)O', '[H][C@@]23C=C[C@]1(O)COC(=O)C[C@]1([H])[C@@]2(C)CCC[C@]3(C)C(=O)O', '[H][C@@:52]23[CH:134]=[CH:123][C@:84]1(O)[CH2:69]O[C:176](=O)[CH2:32][C@:50]1([H])[C@@:37]2([CH3:12])[CH2:38][CH2:19][CH2:38][C@:43]3([CH3:28])[C:178](=O)O', '23 25 H 15.51 -13.45 H 16.74 -11.31 C:14 15.05 -14.38 C:16 15.51 -9.57 O 13.83 -15.60 O 17.98 -6.69 O 11.95 -13.98 O 17.98 -9.57 C:6 16.74 -13.15 C:7 17.98 -12.42 C:2 13.05 -11.00 C:3 13.05 -12.42 C:1 14.29 -10.28 C:13 19.24 -10.28 C:11 16.74 -8.85 O 19.24 -8.85 C:15 13.36 -14.25 C:12 17.98 -8.13 C:5 15.51 -12.42 C:9 16.74 -10.28 C:4 14.29 -13.15 C:10 15.51 -11.00 C:8 17.98 -11.00 19 1 -2 20 2 -2 21 3 -2 22 4 -1 5 17 2 6 18 2 7 17 1 23 8 -2 9 10 2 9 19 1 10 23 1 11 12 1 11 13 1 12 21 1 13 22 1 14 16 1 14 23 1 15 18 1 15 20 1 16 18 1 21 17 -1 19 21 1 19 22 1 20 22 1 20 23 1', '23 25 H 15.51 -13.45 H 16.74 -11.31 C 15.05 -14.38 C 15.51 -9.57 O 13.83 -15.60 O 17.98 -6.69 O 11.95 -13.98 O 17.98 -9.57 C 16.74 -13.15 C 17.98 -12.42 C 13.05 -11.00 C 13.05 -12.42 C 14.29 -10.28 C 19.24 -10.28 C 16.74 -8.85 O 19.24 -8.85 C 13.36 -14.25 C 17.98 -8.13 C 15.51 -12.42 C 16.74 -10.28 C 14.29 -13.15 C 15.51 -11.00 C 17.98 -11.00 19 1 -2 20 2 -2 21 3 -2 22 4 -1 5 17 2 6 18 2 7 17 1 23 8 -2 9 10 2 9 19 1 10 23 1 11 12 1 11 13 1 12 21 1 13 22 1 14 16 1 14 23 1 15 18 1 15 20 1 16 18 1 21 17 -1 19 21 1 19 22 1 20 22 1 20 23 1', '23 25 H 15.51 -13.45 H 16.74 -11.31 C:28 15.05 -14.38 C:12 15.51 -9.57 O 13.83 -15.60 O 17.98 -6.69 O 11.95 -13.98 O 17.98 -9.57 C:134 16.74 -13.15 C:123 17.98 -12.42 C:19 13.05 -11.00 C:38 13.05 -12.42 C:38 14.29 -10.28 C:69 19.24 -10.28 C:32 16.74 -8.85 O 19.24 -8.85 C:178 13.36 -14.25 C:176 17.98 -8.13 C:52 15.51 -12.42 C:50 16.74 -10.28 C:43 14.29 -13.15 C:37 15.51 -11.00 C:84 17.98 -11.00 19 1 -2 20 2 -2 21 3 -2 22 4 -1 5 17 2 6 18 2 7 17 1 23 8 -2 9 10 2 9 19 1 10 23 1 11 12 1 11 13 1 12 21 1 13 22 1 14 16 1 14 23 1 15 18 1 15 20 1 16 18 1 21 17 -1 19 21 1 19 22 1 20 22 1 20 23 1', 'C16H22O5', 294.184, '', 'np99_1218_5', 1029, '', 'Not solven indicated', '1', 5, NULL, NULL),
(8470, 'Oidiolactone F', '4a-Hydroxy-4b,8-dimethyl-3-oxo-3,4,4a,4b,5,6,7,8,8a,9-decahydro-1H-2-oxaphenanthrene-8-carboxylic acid', 'Terpenoids', 'Diterpenoids', 'Miscellanea', '[H][C@@:5]23[CH2:6][CH:7]=[C:8]1[CH2:13]O[C:12](=O)[CH2:11][C@:9]1(O)[C@@:10]2([CH3:16])[CH2:1][CH2:2][CH2:3][C@:4]3([CH3:14])[C:15](=O)O', '[H][C@@]23CC=C1COC(=O)C[C@]1(O)[C@@]2(C)CCC[C@]3(C)C(=O)O', '[H][C@@:43]23[CH2:25][CH:126]=[C:131]1[CH2:70]O[C:175](=O)[CH2:37][C@:73]1(O)[C@@:40]2([CH3:15])[CH2:30][CH2:19][CH2:38][C@:44]3([CH3:28])[C:180](=O)O', '22 24 H 15.46 -13.42 C:14 15.01 -14.34 C:16 15.46 -9.58 O 13.80 -15.55 O 17.91 -6.73 O 11.94 -13.95 O 16.68 -11.67 C:7 17.91 -12.40 C:2 13.03 -11.00 C:6 16.68 -13.13 C:3 13.03 -12.40 C:1 14.26 -10.29 C:13 19.16 -10.29 C:11 16.68 -8.87 O 19.16 -8.87 C:15 13.34 -14.22 C:12 17.91 -8.16 C:8 17.91 -11.00 C:5 15.46 -12.40 C:4 14.26 -13.13 C:10 15.46 -11.00 C:9 16.68 -10.29 19 1 -2 20 2 -2 21 3 -1 4 16 2 5 17 2 6 16 1 22 7 -2 8 10 1 8 18 2 9 11 1 9 12 1 10 19 1 11 20 1 12 21 1 13 15 1 13 18 1 14 17 1 14 22 1 15 17 1 20 16 -1 18 22 1 19 20 1 19 21 1 21 22 1', '22 24 H 15.46 -13.42 C 15.01 -14.34 C 15.46 -9.58 O 13.80 -15.55 O 17.91 -6.73 O 11.94 -13.95 O 16.68 -11.67 C 17.91 -12.40 C 13.03 -11.00 C 16.68 -13.13 C 13.03 -12.40 C 14.26 -10.29 C 19.16 -10.29 C 16.68 -8.87 O 19.16 -8.87 C 13.34 -14.22 C 17.91 -8.16 C 17.91 -11.00 C 15.46 -12.40 C 14.26 -13.13 C 15.46 -11.00 C 16.68 -10.29 19 1 -2 20 2 -2 21 3 -1 4 16 2 5 17 2 6 16 1 22 7 -2 8 10 1 8 18 2 9 11 1 9 12 1 10 19 1 11 20 1 12 21 1 13 15 1 13 18 1 14 17 1 14 22 1 15 17 1 20 16 -1 18 22 1 19 20 1 19 21 1 21 22 1', '22 24 H 15.46 -13.42 C:28 15.01 -14.34 C:15 15.46 -9.58 O 13.80 -15.55 O 17.91 -6.73 O 11.94 -13.95 O 16.68 -11.67 C:126 17.91 -12.40 C:19 13.03 -11.00 C:25 16.68 -13.13 C:38 13.03 -12.40 C:30 14.26 -10.29 C:70 19.16 -10.29 C:37 16.68 -8.87 O 19.16 -8.87 C:180 13.34 -14.22 C:175 17.91 -8.16 C:131 17.91 -11.00 C:43 15.46 -12.40 C:44 14.26 -13.13 C:40 15.46 -11.00 C:73 16.68 -10.29 19 1 -2 20 2 -2 21 3 -1 4 16 2 5 17 2 6 16 1 22 7 -2 8 10 1 8 18 2 9 11 1 9 12 1 10 19 1 11 20 1 12 21 1 13 15 1 13 18 1 14 17 1 14 22 1 15 17 1 20 16 -1 18 22 1 19 20 1 19 21 1 21 22 1', 'C16H22O5', 294.176, '', 'np99_1218_6', 1029, '', 'Not solven indicated', '1', 5, NULL, NULL),
(8471, '2b-Hydroxysaudinolide', '', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@:6]23O[C:19](=O)[C@@:4]4([CH3:18])[CH2:3][C@@H:2](O)[C@@:1]5([H])O[C:7](=O)[C@@H:8]([CH3:17])[C@@:9]6(O)[CH2:11][C@@:12]([c:16]1[cH:13][cH:14][cH:15]o1)(O2)O[C@:5]34[C@:10]56[CH3:20]', '[H][C@]23OC(=O)[C@@]4(C)C[C@@H](O)[C@@]5([H])OC(=O)[C@@H](C)[C@@]6(O)C[C@@](c1ccco1)(O2)O[C@]34[C@]56C', '[H][C@:101]23O[C:177](=O)[C@@:45]4([CH3:18])[CH2:36][C@@H:62](O)[C@@:74]5([H])O[C:173](=O)[C@@H:49]([CH3:16])[C@@:72]6(O)[CH2:41][C@@:108]([c:143]1[cH:126][cH:110][cH:145]o1)(O2)O[C@:91]34[C@:40]56[CH3:18]', '31 36 H 15.94 -14.28 H 13.25 -11.27 C:17 16.93 -8.14 C:18 12.25 -14.10 C:20 14.46 -9.55 O 14.47 -6.71 O 12.59 -15.53 O 10.78 -10.26 O 16.92 -9.55 C:14 19.69 -9.97 C:15 20.40 -11.20 C:13 18.30 -10.26 C:3 12.01 -12.38 C:11 16.92 -10.96 O 13.25 -8.84 O 14.95 -14.63 O 17.15 -13.78 O 15.70 -13.09 O 19.45 -12.25 C:7 14.47 -8.13 C:19 13.54 -14.48 C:16 18.15 -11.67 C:8 15.70 -8.84 C:2 12.01 -10.96 C:6 15.34 -13.50 C:4 13.25 -13.09 C:1 13.25 -10.25 C:9 15.70 -10.25 C:12 16.92 -12.38 C:10 14.46 -10.96 C:5 14.46 -12.38 25 1 -1 27 2 -2 23 3 -1 26 4 -2 30 5 -1 6 20 2 7 21 2 24 8 -1 28 9 -2 10 11 2 10 12 1 11 19 1 12 22 2 13 24 1 13 26 1 14 28 1 14 29 1 15 20 1 15 27 1 16 21 1 16 25 1 17 25 1 17 29 1 18 29 1 31 18 -2 19 22 1 20 23 1 21 26 1 29 22 -2 23 28 1 24 27 1 25 31 1 26 31 1 27 30 1 28 30 1 30 31 1', '31 36 H 15.94 -14.28 H 13.25 -11.27 C 16.93 -8.14 C 12.25 -14.10 C 14.46 -9.55 O 14.47 -6.71 O 12.59 -15.53 O 10.78 -10.26 O 16.92 -9.55 C 19.69 -9.97 C 20.40 -11.20 C 18.30 -10.26 C 12.01 -12.38 C 16.92 -10.96 O 13.25 -8.84 O 14.95 -14.63 O 17.15 -13.78 O 15.70 -13.09 O 19.45 -12.25 C 14.47 -8.13 C 13.54 -14.48 C 18.15 -11.67 C 15.70 -8.84 C 12.01 -10.96 C 15.34 -13.50 C 13.25 -13.09 C 13.25 -10.25 C 15.70 -10.25 C 16.92 -12.38 C 14.46 -10.96 C 14.46 -12.38 25 1 -1 27 2 -2 23 3 -1 26 4 -2 30 5 -1 6 20 2 7 21 2 24 8 -1 28 9 -2 10 11 2 10 12 1 11 19 1 12 22 2 13 24 1 13 26 1 14 28 1 14 29 1 15 20 1 15 27 1 16 21 1 16 25 1 17 25 1 17 29 1 18 29 1 31 18 -2 19 22 1 20 23 1 21 26 1 29 22 -2 23 28 1 24 27 1 25 31 1 26 31 1 27 30 1 28 30 1 30 31 1', '31 36 H 15.94 -14.28 H 13.25 -11.27 C:16 16.93 -8.14 C:18 12.25 -14.10 C:18 14.46 -9.55 O 14.47 -6.71 O 12.59 -15.53 O 10.78 -10.26 O 16.92 -9.55 C:110 19.69 -9.97 C:145 20.40 -11.20 C:126 18.30 -10.26 C:36 12.01 -12.38 C:41 16.92 -10.96 O 13.25 -8.84 O 14.95 -14.63 O 17.15 -13.78 O 15.70 -13.09 O 19.45 -12.25 C:173 14.47 -8.13 C:177 13.54 -14.48 C:143 18.15 -11.67 C:49 15.70 -8.84 C:62 12.01 -10.96 C:101 15.34 -13.50 C:45 13.25 -13.09 C:74 13.25 -10.25 C:72 15.70 -10.25 C:108 16.92 -12.38 C:40 14.46 -10.96 C:91 14.46 -12.38 25 1 -1 27 2 -2 23 3 -1 26 4 -2 30 5 -1 6 20 2 7 21 2 24 8 -1 28 9 -2 10 11 2 10 12 1 11 19 1 12 22 2 13 24 1 13 26 1 14 28 1 14 29 1 15 20 1 15 27 1 16 21 1 16 25 1 17 25 1 17 29 1 18 29 1 31 18 -2 19 22 1 20 23 1 21 26 1 29 22 -2 23 28 1 24 27 1 25 31 1 26 31 1 27 30 1 28 30 1 30 31 1', 'C20H22O9', 406.224, '', 'ph50_1225_1', 1574, 'Not solven indicated', '', '1', 5, 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
(8472, '', '19-Hydroxyingol-3,12-diacetate-7,8-ditiglate', 'Terpenoids', 'Diterpenoids', 'Lathyranes', '[H][C@@:11]23[C@@H:12](O[C:12001]([CH3:12002])=O)[C@@H:13]([CH3:20])[C:14](=O)[C@@:15]14[CH2:1][C@H:2]([CH3:16])[C@H:3](O[C:3001]([CH3:3002])=O)[C@:4]1([CH:5]=[C:6]([CH3:17])[C@@H:7](O[C:7001](=O)[C:7002]([CH3:7201])=[CH:7003][CH3:7004])[C@@H:8](O[C:8001](=O)[C:8002]([CH3:8201])=[CH:8003][CH3:8004])[C@:9]2([H])[C@:10]3([CH3:18])[CH2:19]O)O4', '[H][C@@]23[C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]14C[C@H](C)[C@H](OC(C)=O)[C@]1(C=C(C)[C@@H](OC(=O)C(C)=CC)[C@@H](OC(=O)C(C)=CC)[C@]2([H])[C@]3(C)CO)O4', '[H][C@@:31]23[C@@H:71](O[C:171]([CH3:21])=O)[C@@H:44]([CH3:13])[C:207](=O)[C@@:71]14[CH2:32][C@H:30]([CH3:17])[C@H:77](O[C:172]([CH3:21])=O)[C@:73]1([CH:117]=[C:140]([CH3:17])[C@@H:76](O[C:167](=O)[C:139]([CH3:12])=[CH:128][CH3:15])[C@@H:71](O[C:166](=O)[C:138]([CH3:12])=[CH:128][CH3:15])[C@:25]2([H])[C@:25]3([CH3:25])[CH2:63]O)O4', '47 50 H 15.39 -7.62 H 17.90 -8.85 C:7004 13.21 -17.01 C:8004 22.94 -11.35 C:12002 13.80 -5.27 C:3002 9.92 -15.91 C:7201 15.64 -15.61 C:8201 20.54 -12.75 C:17 13.51 -9.64 C:16 8.21 -12.17 C:20 13.32 -6.87 C:18 16.72 -6.34 O 15.89 -6.00 O 8.62 -13.99 O 13.21 -12.79 O 19.32 -9.26 O 10.95 -7.51 O 18.56 -6.07 C:7003 13.21 -15.61 C:8003 21.73 -10.64 C:5 13.21 -11.57 C:19 18.23 -7.43 C:1 9.73 -10.10 O 14.37 -7.68 O 11.00 -13.62 O 15.64 -12.79 O 18.12 -11.37 O 12.58 -10.04 C:12001 14.70 -6.34 C:3001 9.92 -14.50 C:7002 14.41 -14.89 C:8002 20.54 -11.36 C:6 14.41 -10.64 C:7001 14.41 -13.49 C:8001 19.32 -10.66 C:14 11.82 -8.60 C:2 9.47 -11.57 C:13 13.21 -8.28 C:7 15.64 -11.40 C:12 14.37 -9.19 C:8 16.93 -10.64 C:3 10.77 -12.25 C:10 16.93 -7.75 C:11 15.64 -8.46 C:9 16.93 -9.19 C:15 11.19 -9.91 C:4 11.82 -11.24 44 1 -2 45 2 -2 3 19 1 4 20 1 5 29 1 6 30 1 7 31 1 8 32 1 9 33 1 37 10 -1 38 11 -2 43 12 -2 13 29 2 14 30 2 15 34 2 16 35 2 17 36 2 18 22 1 19 31 2 20 32 2 21 33 2 21 47 1 43 22 -1 23 37 1 23 46 1 24 29 1 40 24 -2 25 30 1 42 25 -1 26 34 1 39 26 -2 27 35 1 41 27 -2 46 28 -1 47 28 -1 31 34 1 32 35 1 33 39 1 36 38 1 36 46 1 37 42 1 38 40 1 39 41 1 40 44 1 41 45 1 42 47 1 43 44 1 43 45 1 44 45 1 46 47 1', '47 50 H 15.39 -7.62 H 17.90 -8.85 C 13.21 -17.01 C 22.94 -11.35 C 13.80 -5.27 C 9.92 -15.91 C 15.64 -15.61 C 20.54 -12.75 C 13.51 -9.64 C 8.21 -12.17 C 13.32 -6.87 C 16.72 -6.34 O 15.89 -6.00 O 8.62 -13.99 O 13.21 -12.79 O 19.32 -9.26 O 10.95 -7.51 O 18.56 -6.07 C 13.21 -15.61 C 21.73 -10.64 C 13.21 -11.57 C 18.23 -7.43 C 9.73 -10.10 O 14.37 -7.68 O 11.00 -13.62 O 15.64 -12.79 O 18.12 -11.37 O 12.58 -10.04 C 14.70 -6.34 C 9.92 -14.50 C 14.41 -14.89 C 20.54 -11.36 C 14.41 -10.64 C 14.41 -13.49 C 19.32 -10.66 C 11.82 -8.60 C 9.47 -11.57 C 13.21 -8.28 C 15.64 -11.40 C 14.37 -9.19 C 16.93 -10.64 C 10.77 -12.25 C 16.93 -7.75 C 15.64 -8.46 C 16.93 -9.19 C 11.19 -9.91 C 11.82 -11.24 44 1 -2 45 2 -2 3 19 1 4 20 1 5 29 1 6 30 1 7 31 1 8 32 1 9 33 1 37 10 -1 38 11 -2 43 12 -2 13 29 2 14 30 2 15 34 2 16 35 2 17 36 2 18 22 1 19 31 2 20 32 2 21 33 2 21 47 1 43 22 -1 23 37 1 23 46 1 24 29 1 40 24 -2 25 30 1 42 25 -1 26 34 1 39 26 -2 27 35 1 41 27 -2 46 28 -1 47 28 -1 31 34 1 32 35 1 33 39 1 36 38 1 36 46 1 37 42 1 38 40 1 39 41 1 40 44 1 41 45 1 42 47 1 43 44 1 43 45 1 44 45 1 46 47 1', '47 50 H 15.39 -7.62 H 17.90 -8.85 C:15 13.21 -17.01 C:15 22.94 -11.35 C:21 13.80 -5.27 C:21 9.92 -15.91 C:12 15.64 -15.61 C:12 20.54 -12.75 C:17 13.51 -9.64 C:17 8.21 -12.17 C:13 13.32 -6.87 C:25 16.72 -6.34 O 15.89 -6.00 O 8.62 -13.99 O 13.21 -12.79 O 19.32 -9.26 O 10.95 -7.51 O 18.56 -6.07 C:128 13.21 -15.61 C:128 21.73 -10.64 C:117 13.21 -11.57 C:63 18.23 -7.43 C:32 9.73 -10.10 O 14.37 -7.68 O 11.00 -13.62 O 15.64 -12.79 O 18.12 -11.37 O 12.58 -10.04 C:171 14.70 -6.34 C:172 9.92 -14.50 C:139 14.41 -14.89 C:138 20.54 -11.36 C:140 14.41 -10.64 C:167 14.41 -13.49 C:166 19.32 -10.66 C:207 11.82 -8.60 C:30 9.47 -11.57 C:44 13.21 -8.28 C:76 15.64 -11.40 C:71 14.37 -9.19 C:71 16.93 -10.64 C:77 10.77 -12.25 C:25 16.93 -7.75 C:31 15.64 -8.46 C:25 16.93 -9.19 C:71 11.19 -9.91 C:73 11.82 -11.24 44 1 -2 45 2 -2 3 19 1 4 20 1 5 29 1 6 30 1 7 31 1 8 32 1 9 33 1 37 10 -1 38 11 -2 43 12 -2 13 29 2 14 30 2 15 34 2 16 35 2 17 36 2 18 22 1 19 31 2 20 32 2 21 33 2 21 47 1 43 22 -1 23 37 1 23 46 1 24 29 1 40 24 -2 25 30 1 42 25 -1 26 34 1 39 26 -2 27 35 1 41 27 -2 46 28 -1 47 28 -1 31 34 1 32 35 1 33 39 1 36 38 1 36 46 1 37 42 1 38 40 1 39 41 1 40 44 1 41 45 1 42 47 1 43 44 1 43 45 1 44 45 1 46 47 1', 'C34H46O11', 630.373, 'C', 'ph49_1095_1', 1452, '', '', '1', 36, NULL, NULL),
(8473, '', '19-Hydroxyingol-3,12,19-triacetate-8-tiglate', 'Terpenoids', 'Diterpenoids', 'Lathyranes', '[H][C@@:11]23[C@@H:12](O[C:12001]([CH3:12002])=O)[C@@H:13]([CH3:20])[C:14](=O)[C@@:15]14[CH2:1][C@H:2]([CH3:16])[C@H:3](O[C:3001]([CH3:3002])=O)[C@:4]1([CH:5]=[C:6]([CH3:17])[C@@H:7](O)[C@@H:8](O[C:8001](=O)[C:8002]([CH3:8201])=[CH:8003][CH3:8004])[C@:9]2([H])[C@:10]3([CH3:18])[CH2:19]O[C:19001]([CH3:19002])=O)O4', '[H][C@@]23[C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]14C[C@H](C)[C@H](OC(C)=O)[C@]1(C=C(C)[C@@H](O)[C@@H](OC(=O)C(C)=CC)[C@]2([H])[C@]3(C)COC(C)=O)O4', '[H][C@@:31]23[C@@H:69](O[C:171]([CH3:21])=O)[C@@H:44]([CH3:13])[C:207](=O)[C@@:72]14[CH2:32][C@H:30]([CH3:17])[C@H:78](O[C:171]([CH3:21])=O)[C@:74]1([CH:117]=[C:142]([CH3:17])[C@@H:76](O)[C@@H:74](O[C:167](=O)[C:139]([CH3:12])=[CH:128][CH3:15])[C@:24]2([H])[C@:22]3([CH3:24])[CH2:65]O[C:170]([CH3:21])=O)O4', '44 47 H 15.41 -8.42 H 17.92 -9.65 C:8004 22.96 -12.14 C:19002 20.69 -5.62 C:12002 13.81 -6.05 C:3002 9.94 -16.71 C:8201 20.56 -13.54 C:17 13.52 -10.44 C:16 8.23 -12.96 C:20 13.33 -7.66 C:18 16.74 -7.13 O 20.69 -8.05 O 15.91 -6.78 O 8.64 -14.79 O 19.34 -10.06 O 11.01 -8.30 O 15.65 -13.58 C:8003 21.75 -11.44 C:5 13.25 -12.36 C:19 18.25 -8.22 C:1 9.75 -10.90 O 18.58 -6.85 O 14.40 -8.48 O 11.01 -14.42 O 18.14 -12.16 O 12.59 -10.84 C:19001 19.98 -6.84 C:12001 14.73 -7.13 C:3001 9.94 -15.30 C:8002 20.56 -12.15 C:6 14.40 -11.44 C:8001 19.34 -11.46 C:14 11.83 -9.40 C:2 9.49 -12.36 C:13 13.25 -9.08 C:7 15.65 -12.19 C:12 14.40 -9.99 C:3 10.79 -13.04 C:8 16.95 -11.44 C:10 16.95 -8.55 C:11 15.65 -9.26 C:9 16.95 -9.99 C:15 11.20 -10.71 C:4 11.83 -12.03 41 1 -2 42 2 -2 3 18 1 4 27 1 5 28 1 6 29 1 7 30 1 8 31 1 34 9 -1 35 10 -2 40 11 -2 12 27 2 13 28 2 14 29 2 15 32 2 16 33 2 36 17 -2 18 30 2 19 31 2 19 44 1 20 22 1 40 20 -1 21 34 1 21 43 1 22 27 1 23 28 1 37 23 -2 24 29 1 38 24 -1 25 32 1 39 25 -2 43 26 -1 44 26 -1 30 32 1 31 36 1 33 35 1 33 43 1 34 38 1 35 37 1 36 39 1 37 41 1 38 44 1 39 42 1 40 41 1 40 42 1 41 42 1 43 44 1', '44 47 H 15.41 -8.42 H 17.92 -9.65 C 22.96 -12.14 C 20.69 -5.62 C 13.81 -6.05 C 9.94 -16.71 C 20.56 -13.54 C 13.52 -10.44 C 8.23 -12.96 C 13.33 -7.66 C 16.74 -7.13 O 20.69 -8.05 O 15.91 -6.78 O 8.64 -14.79 O 19.34 -10.06 O 11.01 -8.30 O 15.65 -13.58 C 21.75 -11.44 C 13.25 -12.36 C 18.25 -8.22 C 9.75 -10.90 O 18.58 -6.85 O 14.40 -8.48 O 11.01 -14.42 O 18.14 -12.16 O 12.59 -10.84 C 19.98 -6.84 C 14.73 -7.13 C 9.94 -15.30 C 20.56 -12.15 C 14.40 -11.44 C 19.34 -11.46 C 11.83 -9.40 C 9.49 -12.36 C 13.25 -9.08 C 15.65 -12.19 C 14.40 -9.99 C 10.79 -13.04 C 16.95 -11.44 C 16.95 -8.55 C 15.65 -9.26 C 16.95 -9.99 C 11.20 -10.71 C 11.83 -12.03 41 1 -2 42 2 -2 3 18 1 4 27 1 5 28 1 6 29 1 7 30 1 8 31 1 34 9 -1 35 10 -2 40 11 -2 12 27 2 13 28 2 14 29 2 15 32 2 16 33 2 36 17 -2 18 30 2 19 31 2 19 44 1 20 22 1 40 20 -1 21 34 1 21 43 1 22 27 1 23 28 1 37 23 -2 24 29 1 38 24 -1 25 32 1 39 25 -2 43 26 -1 44 26 -1 30 32 1 31 36 1 33 35 1 33 43 1 34 38 1 35 37 1 36 39 1 37 41 1 38 44 1 39 42 1 40 41 1 40 42 1 41 42 1 43 44 1', '44 47 H 15.41 -8.42 H 17.92 -9.65 C:15 22.96 -12.14 C:21 20.69 -5.62 C:21 13.81 -6.05 C:21 9.94 -16.71 C:12 20.56 -13.54 C:17 13.52 -10.44 C:17 8.23 -12.96 C:13 13.33 -7.66 C:24 16.74 -7.13 O 20.69 -8.05 O 15.91 -6.78 O 8.64 -14.79 O 19.34 -10.06 O 11.01 -8.30 O 15.65 -13.58 C:128 21.75 -11.44 C:117 13.25 -12.36 C:65 18.25 -8.22 C:32 9.75 -10.90 O 18.58 -6.85 O 14.40 -8.48 O 11.01 -14.42 O 18.14 -12.16 O 12.59 -10.84 C:170 19.98 -6.84 C:171 14.73 -7.13 C:171 9.94 -15.30 C:139 20.56 -12.15 C:142 14.40 -11.44 C:167 19.34 -11.46 C:207 11.83 -9.40 C:30 9.49 -12.36 C:44 13.25 -9.08 C:76 15.65 -12.19 C:69 14.40 -9.99 C:78 10.79 -13.04 C:74 16.95 -11.44 C:22 16.95 -8.55 C:31 15.65 -9.26 C:24 16.95 -9.99 C:72 11.20 -10.71 C:74 11.83 -12.03 41 1 -2 42 2 -2 3 18 1 4 27 1 5 28 1 6 29 1 7 30 1 8 31 1 34 9 -1 35 10 -2 40 11 -2 12 27 2 13 28 2 14 29 2 15 32 2 16 33 2 36 17 -2 18 30 2 19 31 2 19 44 1 20 22 1 40 20 -1 21 34 1 21 43 1 22 27 1 23 28 1 37 23 -2 24 29 1 38 24 -1 25 32 1 39 25 -2 43 26 -1 44 26 -1 30 32 1 31 36 1 33 35 1 33 43 1 34 38 1 35 37 1 36 39 1 37 41 1 38 44 1 39 42 1 40 41 1 40 42 1 41 42 1 43 44 1', 'C31H42O11', 590.341, 'C', 'ph49_1095_2', 1452, '', '', '1', 36, NULL, NULL),
(8474, '', '19-Hydroxyingol-12,19-diacetate-8-tiglate', 'Terpenoids', 'Diterpenoids', 'Lathyranes', '[H][C@@:11]23[C@@H:12](O[C:12001]([CH3:12002])=O)[C@@H:13]([CH3:20])[C:14](=O)[C@@:15]14[CH2:1][C@H:2]([CH3:16])[C@H:3](O)[C@:4]1([CH:5]=[C:6]([CH3:17])[C@@H:7](O)[C@@H:8](O[C:8001](=O)[C:8002]([CH3:8201])=[CH:8003][CH3:8004])[C@:9]2([H])[C@:10]3([CH3:18])[CH2:19]O[C:19001]([CH3:19002])=O)O4', '[H][C@@]23[C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]14C[C@H](C)[C@H](O)[C@]1(C=C(C)[C@@H](O)[C@@H](OC(=O)C(C)=CC)[C@]2([H])[C@]3(C)COC(C)=O)O4', '[H][C@@:31]23[C@@H:70](O[C:171]([CH3:21])=O)[C@@H:43]([CH3:13])[C:208](=O)[C@@:73]14[CH2:32][C@H:32]([CH3:16])[C@H:76](O)[C@:76]1([CH:117]=[C:142]([CH3:18])[C@@H:76](O)[C@@H:73](O[C:167](=O)[C:139]([CH3:12])=[CH:128][CH3:15])[C@:24]2([H])[C@:22]3([CH3:24])[CH2:65]O[C:170]([CH3:21])=O)O4', '41 44 H 15.40 -9.54 H 17.91 -10.77 C:8004 22.96 -13.26 C:19002 20.69 -6.74 C:12002 13.81 -7.17 C:8201 20.56 -14.66 C:17 13.52 -11.56 C:16 8.23 -14.08 C:20 13.33 -8.78 C:18 16.73 -8.25 O 20.69 -9.17 O 15.90 -7.90 O 19.33 -11.18 O 11.01 -9.42 O 15.64 -14.70 O 11.01 -15.53 C:8003 21.75 -12.56 C:5 13.25 -13.48 C:19 18.24 -9.34 C:1 9.75 -12.02 O 18.57 -7.97 O 14.39 -9.60 O 18.13 -13.28 O 12.59 -11.96 C:19001 19.97 -7.96 C:12001 14.72 -8.25 C:8002 20.56 -13.27 C:6 14.39 -12.56 C:8001 19.33 -12.58 C:14 11.83 -10.52 C:2 9.49 -13.48 C:13 13.25 -10.20 C:7 15.64 -13.31 C:3 10.79 -14.16 C:12 14.39 -11.11 C:8 16.94 -12.56 C:10 16.94 -9.67 C:11 15.64 -10.38 C:9 16.94 -11.11 C:15 11.20 -11.83 C:4 11.83 -13.15 38 1 -2 39 2 -2 3 17 1 4 25 1 5 26 1 6 27 1 7 28 1 31 8 -1 32 9 -2 37 10 -2 11 25 2 12 26 2 13 29 2 14 30 2 33 15 -2 34 16 -1 17 27 2 18 28 2 18 41 1 19 21 1 37 19 -1 20 31 1 20 40 1 21 25 1 22 26 1 35 22 -2 23 29 1 36 23 -2 40 24 -1 41 24 -1 27 29 1 28 33 1 30 32 1 30 40 1 31 34 1 32 35 1 33 36 1 34 41 1 35 38 1 36 39 1 37 38 1 37 39 1 38 39 1 40 41 1', '41 44 H 15.40 -9.54 H 17.91 -10.77 C 22.96 -13.26 C 20.69 -6.74 C 13.81 -7.17 C 20.56 -14.66 C 13.52 -11.56 C 8.23 -14.08 C 13.33 -8.78 C 16.73 -8.25 O 20.69 -9.17 O 15.90 -7.90 O 19.33 -11.18 O 11.01 -9.42 O 15.64 -14.70 O 11.01 -15.53 C 21.75 -12.56 C 13.25 -13.48 C 18.24 -9.34 C 9.75 -12.02 O 18.57 -7.97 O 14.39 -9.60 O 18.13 -13.28 O 12.59 -11.96 C 19.97 -7.96 C 14.72 -8.25 C 20.56 -13.27 C 14.39 -12.56 C 19.33 -12.58 C 11.83 -10.52 C 9.49 -13.48 C 13.25 -10.20 C 15.64 -13.31 C 10.79 -14.16 C 14.39 -11.11 C 16.94 -12.56 C 16.94 -9.67 C 15.64 -10.38 C 16.94 -11.11 C 11.20 -11.83 C 11.83 -13.15 38 1 -2 39 2 -2 3 17 1 4 25 1 5 26 1 6 27 1 7 28 1 31 8 -1 32 9 -2 37 10 -2 11 25 2 12 26 2 13 29 2 14 30 2 33 15 -2 34 16 -1 17 27 2 18 28 2 18 41 1 19 21 1 37 19 -1 20 31 1 20 40 1 21 25 1 22 26 1 35 22 -2 23 29 1 36 23 -2 40 24 -1 41 24 -1 27 29 1 28 33 1 30 32 1 30 40 1 31 34 1 32 35 1 33 36 1 34 41 1 35 38 1 36 39 1 37 38 1 37 39 1 38 39 1 40 41 1', '41 44 H 15.40 -9.54 H 17.91 -10.77 C:15 22.96 -13.26 C:21 20.69 -6.74 C:21 13.81 -7.17 C:12 20.56 -14.66 C:18 13.52 -11.56 C:16 8.23 -14.08 C:13 13.33 -8.78 C:24 16.73 -8.25 O 20.69 -9.17 O 15.90 -7.90 O 19.33 -11.18 O 11.01 -9.42 O 15.64 -14.70 O 11.01 -15.53 C:128 21.75 -12.56 C:117 13.25 -13.48 C:65 18.24 -9.34 C:32 9.75 -12.02 O 18.57 -7.97 O 14.39 -9.60 O 18.13 -13.28 O 12.59 -11.96 C:170 19.97 -7.96 C:171 14.72 -8.25 C:139 20.56 -13.27 C:142 14.39 -12.56 C:167 19.33 -12.58 C:208 11.83 -10.52 C:32 9.49 -13.48 C:43 13.25 -10.20 C:76 15.64 -13.31 C:76 10.79 -14.16 C:70 14.39 -11.11 C:73 16.94 -12.56 C:22 16.94 -9.67 C:31 15.64 -10.38 C:24 16.94 -11.11 C:73 11.20 -11.83 C:76 11.83 -13.15 38 1 -2 39 2 -2 3 17 1 4 25 1 5 26 1 6 27 1 7 28 1 31 8 -1 32 9 -2 37 10 -2 11 25 2 12 26 2 13 29 2 14 30 2 33 15 -2 34 16 -1 17 27 2 18 28 2 18 41 1 19 21 1 37 19 -1 20 31 1 20 40 1 21 25 1 22 26 1 35 22 -2 23 29 1 36 23 -2 40 24 -1 41 24 -1 27 29 1 28 33 1 30 32 1 30 40 1 31 34 1 32 35 1 33 36 1 34 41 1 35 38 1 36 39 1 37 38 1 37 39 1 38 39 1 40 41 1', 'C29H40O10', 548.32, 'C', 'ph49_1095_3', 1452, '', '', '1', 36, NULL, NULL),
(8475, '', 'Ingol-3,12-diacetate-7,8-ditigliate', 'Terpenoids', 'Diterpenoids', 'Lathyranes', '[H][C@@:11]23[C@@H:12](O[C:12001]([CH3:12002])=O)[C@@H:13]([CH3:20])[C:14](=O)[C@@:15]14[CH2:1][C@H:2]([CH3:16])[C@H:3](O[C:3001]([CH3:3002])=O)[C@:4]1([CH:5]=[C:6]([CH3:17])[C@@H:7](O[C:7001](=O)[C:7002]([CH3:7201])=[CH:7003][CH3:7004])[C@@H:8](O[C:8001](=O)[C:8002]([CH3:8201])=[CH:8003][CH3:8004])[C@:9]2([H])[C@@:10]3([CH3:19])[CH3:18])O4', '[H][C@@]23[C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]14C[C@H](C)[C@H](OC(C)=O)[C@]1(C=C(C)[C@@H](OC(=O)C(C)=CC)[C@@H](OC(=O)C(C)=CC)[C@]2([H])[C@@]3(C)C)O4', '[H][C@@:31]23[C@@H:71](O[C:170]([CH3:21])=O)[C@@H:43]([CH3:13])[C:208](=O)[C@@:71]14[CH2:32][C@H:30]([CH3:17])[C@H:77](O[C:171]([CH3:21])=O)[C@:73]1([CH:117]=[C:140]([CH3:18])[C@@H:77](O[C:167](=O)[C:138]([CH3:12])=[CH:129][CH3:15])[C@@H:72](O[C:167](=O)[C:138]([CH3:12])=[CH:128][CH3:14])[C@:25]2([H])[C@@:19]3([CH3:16])[CH3:29])O4', '46 49 H 15.39 -7.61 H 17.90 -8.84 C:7004 13.20 -17.00 C:8004 22.93 -11.33 C:12002 13.79 -5.27 C:3002 9.92 -15.89 C:7201 15.64 -15.59 C:8201 20.53 -12.73 C:17 13.50 -9.63 C:16 8.21 -12.15 C:20 13.31 -6.86 C:19 18.23 -7.41 C:18 16.72 -6.34 O 15.89 -6.00 O 8.62 -13.97 O 13.20 -12.77 O 19.32 -9.25 O 10.94 -7.49 C:7003 13.20 -15.59 C:8003 21.72 -10.63 C:5 13.20 -11.55 C:1 9.73 -10.09 O 14.41 -7.67 O 10.99 -13.60 O 15.64 -12.77 O 18.12 -11.35 O 12.57 -10.03 C:12001 14.70 -6.34 C:3001 9.92 -14.48 C:7002 14.41 -14.87 C:8002 20.53 -11.34 C:6 14.41 -10.63 C:7001 14.41 -13.47 C:8001 19.32 -10.65 C:14 11.81 -8.59 C:2 9.47 -11.55 C:13 13.20 -8.27 C:7 15.64 -11.38 C:12 14.41 -9.18 C:3 10.77 -12.23 C:8 16.93 -10.63 C:10 16.93 -7.74 C:11 15.64 -8.45 C:9 16.93 -9.18 C:4 11.81 -11.22 C:15 11.18 -9.90 43 1 -2 44 2 -2 3 19 1 4 20 1 5 28 1 6 29 1 7 30 1 8 31 1 9 32 1 36 10 -1 37 11 -2 42 12 -1 42 13 -2 14 28 2 15 29 2 16 33 2 17 34 2 18 35 2 19 30 2 20 31 2 21 32 2 21 45 1 22 36 1 22 46 1 23 28 1 39 23 -2 24 29 1 40 24 -1 25 33 1 38 25 -2 26 34 1 41 26 -2 45 27 -1 46 27 -1 30 33 1 31 34 1 32 38 1 35 37 1 35 46 1 36 40 1 37 39 1 38 41 1 39 43 1 40 45 1 41 44 1 42 43 1 42 44 1 43 44 1 45 46 1', '46 49 H 15.39 -7.61 H 17.90 -8.84 C 13.20 -17.00 C 22.93 -11.33 C 13.79 -5.27 C 9.92 -15.89 C 15.64 -15.59 C 20.53 -12.73 C 13.50 -9.63 C 8.21 -12.15 C 13.31 -6.86 C 18.23 -7.41 C 16.72 -6.34 O 15.89 -6.00 O 8.62 -13.97 O 13.20 -12.77 O 19.32 -9.25 O 10.94 -7.49 C 13.20 -15.59 C 21.72 -10.63 C 13.20 -11.55 C 9.73 -10.09 O 14.41 -7.67 O 10.99 -13.60 O 15.64 -12.77 O 18.12 -11.35 O 12.57 -10.03 C 14.70 -6.34 C 9.92 -14.48 C 14.41 -14.87 C 20.53 -11.34 C 14.41 -10.63 C 14.41 -13.47 C 19.32 -10.65 C 11.81 -8.59 C 9.47 -11.55 C 13.20 -8.27 C 15.64 -11.38 C 14.41 -9.18 C 10.77 -12.23 C 16.93 -10.63 C 16.93 -7.74 C 15.64 -8.45 C 16.93 -9.18 C 11.81 -11.22 C 11.18 -9.90 43 1 -2 44 2 -2 3 19 1 4 20 1 5 28 1 6 29 1 7 30 1 8 31 1 9 32 1 36 10 -1 37 11 -2 42 12 -1 42 13 -2 14 28 2 15 29 2 16 33 2 17 34 2 18 35 2 19 30 2 20 31 2 21 32 2 21 45 1 22 36 1 22 46 1 23 28 1 39 23 -2 24 29 1 40 24 -1 25 33 1 38 25 -2 26 34 1 41 26 -2 45 27 -1 46 27 -1 30 33 1 31 34 1 32 38 1 35 37 1 35 46 1 36 40 1 37 39 1 38 41 1 39 43 1 40 45 1 41 44 1 42 43 1 42 44 1 43 44 1 45 46 1', '46 49 H 15.39 -7.61 H 17.90 -8.84 C:15 13.20 -17.00 C:14 22.93 -11.33 C:21 13.79 -5.27 C:21 9.92 -15.89 C:12 15.64 -15.59 C:12 20.53 -12.73 C:18 13.50 -9.63 C:17 8.21 -12.15 C:13 13.31 -6.86 C:16 18.23 -7.41 C:29 16.72 -6.34 O 15.89 -6.00 O 8.62 -13.97 O 13.20 -12.77 O 19.32 -9.25 O 10.94 -7.49 C:129 13.20 -15.59 C:128 21.72 -10.63 C:117 13.20 -11.55 C:32 9.73 -10.09 O 14.41 -7.67 O 10.99 -13.60 O 15.64 -12.77 O 18.12 -11.35 O 12.57 -10.03 C:170 14.70 -6.34 C:171 9.92 -14.48 C:138 14.41 -14.87 C:138 20.53 -11.34 C:140 14.41 -10.63 C:167 14.41 -13.47 C:167 19.32 -10.65 C:208 11.81 -8.59 C:30 9.47 -11.55 C:43 13.20 -8.27 C:77 15.64 -11.38 C:71 14.41 -9.18 C:77 10.77 -12.23 C:72 16.93 -10.63 C:19 16.93 -7.74 C:31 15.64 -8.45 C:25 16.93 -9.18 C:73 11.81 -11.22 C:71 11.18 -9.90 43 1 -2 44 2 -2 3 19 1 4 20 1 5 28 1 6 29 1 7 30 1 8 31 1 9 32 1 36 10 -1 37 11 -2 42 12 -1 42 13 -2 14 28 2 15 29 2 16 33 2 17 34 2 18 35 2 19 30 2 20 31 2 21 32 2 21 45 1 22 36 1 22 46 1 23 28 1 39 23 -2 24 29 1 40 24 -1 25 33 1 38 25 -2 26 34 1 41 26 -2 45 27 -1 46 27 -1 30 33 1 31 34 1 32 38 1 35 37 1 35 46 1 36 40 1 37 39 1 38 41 1 39 43 1 40 45 1 41 44 1 42 43 1 42 44 1 43 44 1 45 46 1', 'C34H46O10', 614.374, 'C', 'ph49_1095_6', 1452, '', '', '1', 36, NULL, NULL),
(8476, '', '', 'Terpenoids', 'Diterpenoids', 'Lathyranes', '[H][C@@:11]23[C@@H:12](O[C:12001]([CH3:12002])=O)[C@@H:13]([CH3:20])[C:14](=O)[C@@:15]14[CH2:1][C@H:2]([CH3:16])[C@H:3](O[C:3001]([CH3:3002])=O)[C@:4]1([CH:5]=[C:6]([CH3:17])[C@@H:7](O[C:7001](=O)[C:7002]([CH3:7201])=[CH:7003][CH3:7004])[C@@H:8](O[C:8001]([CH3:8002])=O)[C@:9]2([H])[C@@:10]3([CH3:19])[CH3:18])O4', '[H][C@@]23[C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]14C[C@H](C)[C@H](OC(C)=O)[C@]1(C=C(C)[C@@H](OC(=O)C(C)=CC)[C@@H](OC(C)=O)[C@]2([H])[C@@]3(C)C)O4', '[H][C@@:31]23[C@@H:71](O[C:170]([CH3:21])=O)[C@@H:43]([CH3:13])[C:208](=O)[C@@:71]14[CH2:32][C@H:30]([CH3:17])[C@H:77](O[C:171]([CH3:21])=O)[C@:73]1([CH:117]=[C:140]([CH3:18])[C@@H:77](O[C:167](=O)[C:138]([CH3:12])=[CH:129][CH3:15])[C@@H:72](O[C:170]([CH3:21])=O)[C@:25]2([H])[C@@:19]3([CH3:16])[CH3:29])O4', '43 46 H 16.60 -7.61 H 19.11 -8.85 C:7004 14.41 -16.98 C:12002 15.00 -5.26 C:3002 11.14 -15.88 C:8002 21.74 -11.34 C:7201 16.85 -15.58 C:17 14.71 -9.64 C:16 9.44 -12.15 C:20 14.52 -6.86 C:19 19.44 -7.41 C:18 17.93 -6.34 O 17.10 -5.99 O 9.85 -13.96 O 20.53 -9.26 O 14.41 -12.76 O 12.16 -7.49 C:7003 14.41 -15.58 C:5 14.41 -11.55 C:1 10.95 -10.10 O 15.58 -7.67 O 12.21 -13.59 O 19.33 -11.35 O 16.85 -12.76 O 13.78 -10.04 C:12001 15.91 -6.34 C:3001 11.14 -14.47 C:8001 20.53 -10.65 C:7002 15.62 -14.86 C:6 15.62 -10.63 C:7001 15.62 -13.46 C:14 13.03 -8.60 C:2 10.69 -11.55 C:13 14.41 -8.28 C:7 16.85 -11.38 C:12 15.58 -9.19 C:3 11.99 -12.23 C:8 18.14 -10.63 C:10 18.14 -7.74 C:11 16.85 -8.46 C:9 18.14 -9.19 C:4 13.03 -11.22 C:15 12.40 -9.91 40 1 -2 41 2 -2 3 18 1 4 26 1 5 27 1 6 28 1 7 29 1 8 30 1 33 9 -1 34 10 -2 39 11 -1 39 12 -2 13 26 2 14 27 2 15 28 2 16 31 2 17 32 2 18 29 2 19 30 2 19 42 1 20 33 1 20 43 1 21 26 1 36 21 -2 22 27 1 37 22 -1 23 28 1 38 23 -2 24 31 1 35 24 -2 42 25 -1 43 25 -1 29 31 1 30 35 1 32 34 1 32 43 1 33 37 1 34 36 1 35 38 1 36 40 1 37 42 1 38 41 1 39 40 1 39 41 1 40 41 1 42 43 1', '43 46 H 16.60 -7.61 H 19.11 -8.85 C 14.41 -16.98 C 15.00 -5.26 C 11.14 -15.88 C 21.74 -11.34 C 16.85 -15.58 C 14.71 -9.64 C 9.44 -12.15 C 14.52 -6.86 C 19.44 -7.41 C 17.93 -6.34 O 17.10 -5.99 O 9.85 -13.96 O 20.53 -9.26 O 14.41 -12.76 O 12.16 -7.49 C 14.41 -15.58 C 14.41 -11.55 C 10.95 -10.10 O 15.58 -7.67 O 12.21 -13.59 O 19.33 -11.35 O 16.85 -12.76 O 13.78 -10.04 C 15.91 -6.34 C 11.14 -14.47 C 20.53 -10.65 C 15.62 -14.86 C 15.62 -10.63 C 15.62 -13.46 C 13.03 -8.60 C 10.69 -11.55 C 14.41 -8.28 C 16.85 -11.38 C 15.58 -9.19 C 11.99 -12.23 C 18.14 -10.63 C 18.14 -7.74 C 16.85 -8.46 C 18.14 -9.19 C 13.03 -11.22 C 12.40 -9.91 40 1 -2 41 2 -2 3 18 1 4 26 1 5 27 1 6 28 1 7 29 1 8 30 1 33 9 -1 34 10 -2 39 11 -1 39 12 -2 13 26 2 14 27 2 15 28 2 16 31 2 17 32 2 18 29 2 19 30 2 19 42 1 20 33 1 20 43 1 21 26 1 36 21 -2 22 27 1 37 22 -1 23 28 1 38 23 -2 24 31 1 35 24 -2 42 25 -1 43 25 -1 29 31 1 30 35 1 32 34 1 32 43 1 33 37 1 34 36 1 35 38 1 36 40 1 37 42 1 38 41 1 39 40 1 39 41 1 40 41 1 42 43 1', '43 46 H 16.60 -7.61 H 19.11 -8.85 C:15 14.41 -16.98 C:21 15.00 -5.26 C:21 11.14 -15.88 C:21 21.74 -11.34 C:12 16.85 -15.58 C:18 14.71 -9.64 C:17 9.44 -12.15 C:13 14.52 -6.86 C:16 19.44 -7.41 C:29 17.93 -6.34 O 17.10 -5.99 O 9.85 -13.96 O 20.53 -9.26 O 14.41 -12.76 O 12.16 -7.49 C:129 14.41 -15.58 C:117 14.41 -11.55 C:32 10.95 -10.10 O 15.58 -7.67 O 12.21 -13.59 O 19.33 -11.35 O 16.85 -12.76 O 13.78 -10.04 C:170 15.91 -6.34 C:171 11.14 -14.47 C:170 20.53 -10.65 C:138 15.62 -14.86 C:140 15.62 -10.63 C:167 15.62 -13.46 C:208 13.03 -8.60 C:30 10.69 -11.55 C:43 14.41 -8.28 C:77 16.85 -11.38 C:71 15.58 -9.19 C:77 11.99 -12.23 C:72 18.14 -10.63 C:19 18.14 -7.74 C:31 16.85 -8.46 C:25 18.14 -9.19 C:73 13.03 -11.22 C:71 12.40 -9.91 40 1 -2 41 2 -2 3 18 1 4 26 1 5 27 1 6 28 1 7 29 1 8 30 1 33 9 -1 34 10 -2 39 11 -1 39 12 -2 13 26 2 14 27 2 15 28 2 16 31 2 17 32 2 18 29 2 19 30 2 19 42 1 20 33 1 20 43 1 21 26 1 36 21 -2 22 27 1 37 22 -1 23 28 1 38 23 -2 24 31 1 35 24 -2 42 25 -1 43 25 -1 29 31 1 30 35 1 32 34 1 32 43 1 33 37 1 34 36 1 35 38 1 36 40 1 37 42 1 38 41 1 39 40 1 39 41 1 40 41 1 42 43 1', 'C31H42O10', 574.342, 'C', 'ph49_1095_7', 1452, '', '', '1', 36, NULL, NULL),
(8477, 'N-trans-Feruloyl tyramine diacetate', '', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:3001]O[c:3]2[cH:2][c:1]([CH:7]=[CH:8][C:9](=O)N[CH2:101][CH2:102][c:103]1[cH:108][cH:107][c:106](O[C:106001]([CH3:106002])=O)[cH:105][cH:104]1)[cH:6][cH:5][c:4]2O[C:4001]([CH3:4002])=O', 'COc2cc(C=CC(=O)NCCc1ccc(OC(C)=O)cc1)ccc2OC(C)=O', '[CH3:56]O[c:134]2[cH:122][c:149]([CH:140]=[CH:111][C:166](=O)N[CH2:41][CH2:35][c:137]1[cH:130][cH:121][c:151](O[C:170]([CH3:21])=O)[cH:121][cH:130]1)[cH:123][cH:121][c:141]2O[C:169]([CH3:21])=O', '29 30 C:3001 7.08 -8.39 C:106002 25.26 -7.65 C:4002 5.88 -14.68 O 24.05 -9.76 O 8.29 -14.68 O 14.36 -8.38 C:8 13.15 -10.48 C:7 11.94 -9.78 C:6 10.73 -11.88 C:108 20.42 -10.47 C:104 19.20 -8.37 C:107 21.63 -9.77 C:105 20.42 -7.67 C:5 9.50 -12.58 C:2 9.50 -9.78 C:101 16.78 -9.78 C:102 17.99 -10.48 N 15.58 -10.48 O 7.08 -9.78 O 22.83 -7.66 O 7.08 -12.58 C:106001 24.05 -8.36 C:4001 7.08 -13.98 C:9 14.36 -9.78 C:1 10.73 -10.48 C:103 19.20 -9.77 C:106 21.63 -8.37 C:4 8.29 -11.88 C:3 8.29 -10.48 1 19 1 2 22 1 3 23 1 4 22 2 5 23 2 6 24 2 7 8 2 7 24 1 8 25 1 9 14 2 9 25 1 10 12 1 10 26 2 11 13 2 11 26 1 12 27 2 13 27 1 14 28 1 15 25 2 15 29 1 16 17 1 16 18 1 17 26 1 18 24 1 19 29 1 20 22 1 20 27 1 21 23 1 21 28 1 28 29 2', '29 30 C 7.08 -8.39 C 25.26 -7.65 C 5.88 -14.68 O 24.05 -9.76 O 8.29 -14.68 O 14.36 -8.38 C 13.15 -10.48 C 11.94 -9.78 C 10.73 -11.88 C 20.42 -10.47 C 19.20 -8.37 C 21.63 -9.77 C 20.42 -7.67 C 9.50 -12.58 C 9.50 -9.78 C 16.78 -9.78 C 17.99 -10.48 N 15.58 -10.48 O 7.08 -9.78 O 22.83 -7.66 O 7.08 -12.58 C 24.05 -8.36 C 7.08 -13.98 C 14.36 -9.78 C 10.73 -10.48 C 19.20 -9.77 C 21.63 -8.37 C 8.29 -11.88 C 8.29 -10.48 1 19 1 2 22 1 3 23 1 4 22 2 5 23 2 6 24 2 7 8 2 7 24 1 8 25 1 9 14 2 9 25 1 10 12 1 10 26 2 11 13 2 11 26 1 12 27 2 13 27 1 14 28 1 15 25 2 15 29 1 16 17 1 16 18 1 17 26 1 18 24 1 19 29 1 20 22 1 20 27 1 21 23 1 21 28 1 28 29 2', '29 30 C:56 7.08 -8.39 C:21 25.26 -7.65 C:21 5.88 -14.68 O 24.05 -9.76 O 8.29 -14.68 O 14.36 -8.38 C:111 13.15 -10.48 C:140 11.94 -9.78 C:123 10.73 -11.88 C:130 20.42 -10.47 C:130 19.20 -8.37 C:121 21.63 -9.77 C:121 20.42 -7.67 C:121 9.50 -12.58 C:122 9.50 -9.78 C:41 16.78 -9.78 C:35 17.99 -10.48 N 15.58 -10.48 O 7.08 -9.78 O 22.83 -7.66 O 7.08 -12.58 C:170 24.05 -8.36 C:169 7.08 -13.98 C:166 14.36 -9.78 C:149 10.73 -10.48 C:137 19.20 -9.77 C:151 21.63 -8.37 C:141 8.29 -11.88 C:134 8.29 -10.48 1 19 1 2 22 1 3 23 1 4 22 2 5 23 2 6 24 2 7 8 2 7 24 1 8 25 1 9 14 2 9 25 1 10 12 1 10 26 2 11 13 2 11 26 1 12 27 2 13 27 1 14 28 1 15 25 2 15 29 1 16 17 1 16 18 1 17 26 1 18 24 1 19 29 1 20 22 1 20 27 1 21 23 1 21 28 1 28 29 2', 'C22H23NO6', 397.239, 'C', 'ph49_1343_5', 1493, '', '', '1', 35, NULL, NULL),
(8478, '', '(-)-cis-Cadina-1(6),4-diene', 'Terpenoids', 'Sesquiterpenoids', 'Cadinanes', '[CH3:14][C:4]1=[CH:5][C:6]2=[C:1]([CH2:2][CH2:3]1)[C@H:10]([CH3:15])[CH2:9][CH2:8][C@@H:7]2[CH:11]([CH3:13])[CH3:12]', 'CC1=CC2=C(CC1)[C@H](C)CC[C@@H]2C(C)C', '[CH3:20][C:133]1=[CH:122][C:134]2=[C:130]([CH2:29][CH2:30]1)[C@H:33]([CH3:24])[CH2:28][CH2:19][C@@H:43]2[CH:29]([CH3:21])[CH3:17]', '15 16 C:14 12.52 -12.19 C:13 18.59 -14.30 C:12 16.16 -14.30 C:15 17.38 -7.99 C:5 14.96 -12.19 C:3 13.75 -10.09 C:2 14.96 -9.40 C:9 18.59 -10.09 C:8 18.59 -11.48 C:4 13.75 -11.48 C:6 16.16 -11.48 C:1 16.16 -10.09 C:11 17.38 -13.60 C:10 17.38 -9.40 C:7 17.38 -12.19 1 10 1 2 13 1 3 13 1 14 4 -2 5 10 2 5 11 1 6 7 1 6 10 1 7 12 1 8 9 1 8 14 1 9 15 1 11 12 2 11 15 1 12 14 1 15 13 -2', '15 16 C 12.52 -12.19 C 18.59 -14.30 C 16.16 -14.30 C 17.38 -7.99 C 14.96 -12.19 C 13.75 -10.09 C 14.96 -9.40 C 18.59 -10.09 C 18.59 -11.48 C 13.75 -11.48 C 16.16 -11.48 C 16.16 -10.09 C 17.38 -13.60 C 17.38 -9.40 C 17.38 -12.19 1 10 1 2 13 1 3 13 1 14 4 -2 5 10 2 5 11 1 6 7 1 6 10 1 7 12 1 8 9 1 8 14 1 9 15 1 11 12 2 11 15 1 12 14 1 15 13 -2', '15 16 C:20 12.52 -12.19 C:21 18.59 -14.30 C:17 16.16 -14.30 C:24 17.38 -7.99 C:122 14.96 -12.19 C:30 13.75 -10.09 C:29 14.96 -9.40 C:28 18.59 -10.09 C:19 18.59 -11.48 C:133 13.75 -11.48 C:134 16.16 -11.48 C:130 16.16 -10.09 C:29 17.38 -13.60 C:33 17.38 -9.40 C:43 17.38 -12.19 1 10 1 2 13 1 3 13 1 14 4 -2 5 10 2 5 11 1 6 7 1 6 10 1 7 12 1 8 9 1 8 14 1 9 15 1 11 12 2 11 15 1 12 14 1 15 13 -2', 'C15H24', 204.161, 'C', 'ph52_99_1', 2425, '', '', '1', 35, NULL, NULL),
(8479, 'Isovouacapenol E', '', 'Terpenoids', 'Diterpenoids', 'Cassanes', '[H][C@@:8]46[CH2:7][C@@H:6](O[C:6001](=O)[c:6002]1[cH:6003][cH:6004][cH:6005][cH:6006][cH:6007]1)[C@@:5]3(O)[C@@:4]([CH3:18])([CH2:19]O[C:19001](=O)[c:19002]2[cH:19007][cH:19006][cH:19005][cH:19004][cH:19003]2)[CH2:3][CH2:2][CH2:1][C@:10]3([CH3:20])[C@@:9]4([H])[CH2:11][c:12]5o[cH:16][cH:15][c:13]5[C:14]6=[CH2:17]', '[H][C@@]46C[C@@H](OC(=O)c1ccccc1)[C@@]3(O)[C@@](C)(COC(=O)c2ccccc2)CCC[C@]3(C)[C@@]4([H])Cc5occc5C6=C', '[H][C@@:31]46[CH2:31][C@@H:72](O[C:166](=O)[c:130]1[cH:130][cH:129][cH:133][cH:129][cH:130]1)[C@@:76]3(O)[C@@:44]([CH3:21])([CH2:67]O[C:166](=O)[c:130]2[cH:130][cH:128][cH:133][cH:128][cH:130]2)[CH2:31][CH2:18][CH2:34][C@:41]3([CH3:17])[C@@:44]4([H])[CH2:22][c:152]5o[cH:142][cH:106][c:119]5[C:142]6=[CH2:104]', '42 47 H 19.83 -8.06 H 18.58 -9.35 C:17 22.31 -9.09 C:18 16.84 -12.45 C:20 17.32 -7.64 O 13.52 -14.70 O 21.00 -12.69 O 17.32 -11.76 C:19005 8.79 -12.93 C:6005 19.79 -17.60 C:19006 9.62 -11.81 C:19004 9.35 -14.23 C:6004 21.00 -16.90 C:6006 18.58 -16.90 C:16 21.50 -4.69 C:19007 11.01 -11.97 C:19003 10.74 -14.38 C:6003 21.00 -15.50 C:6007 18.58 -15.50 C:15 22.07 -5.96 C:2 14.78 -9.12 C:3 14.78 -10.56 C:1 16.06 -8.36 C:19 15.20 -12.44 C:11 18.58 -6.92 C:7 19.83 -10.56 O 13.80 -12.28 O 18.58 -12.69 O 20.13 -4.84 C:14 21.06 -8.36 C:19001 12.97 -13.41 C:6001 19.79 -13.39 C:19002 11.57 -13.25 C:6002 19.79 -14.80 C:13 21.06 -6.92 C:12 19.83 -6.21 C:6 18.58 -11.29 C:8 19.83 -9.12 C:9 18.58 -8.36 C:4 16.06 -11.29 C:10 17.32 -9.12 C:5 17.32 -10.56 38 1 -1 39 2 -2 3 30 2 40 4 -2 41 5 -1 6 31 2 7 32 2 42 8 -2 9 11 2 9 12 1 10 13 2 10 14 1 11 16 1 12 17 2 13 18 1 14 19 2 15 20 2 15 29 1 16 33 2 17 33 1 18 34 2 19 34 1 20 35 1 21 22 1 21 23 1 22 40 1 23 41 1 24 27 1 40 24 -1 25 36 1 25 39 1 26 37 1 26 38 1 27 31 1 28 32 1 37 28 -1 29 36 1 30 35 1 30 38 1 31 33 1 32 34 1 35 36 2 37 42 1 38 39 1 39 41 1 40 42 1 41 42 1', '42 47 H 19.83 -8.06 H 18.58 -9.35 C 22.31 -9.09 C 16.84 -12.45 C 17.32 -7.64 O 13.52 -14.70 O 21.00 -12.69 O 17.32 -11.76 C 8.79 -12.93 C 19.79 -17.60 C 9.62 -11.81 C 9.35 -14.23 C 21.00 -16.90 C 18.58 -16.90 C 21.50 -4.69 C 11.01 -11.97 C 10.74 -14.38 C 21.00 -15.50 C 18.58 -15.50 C 22.07 -5.96 C 14.78 -9.12 C 14.78 -10.56 C 16.06 -8.36 C 15.20 -12.44 C 18.58 -6.92 C 19.83 -10.56 O 13.80 -12.28 O 18.58 -12.69 O 20.13 -4.84 C 21.06 -8.36 C 12.97 -13.41 C 19.79 -13.39 C 11.57 -13.25 C 19.79 -14.80 C 21.06 -6.92 C 19.83 -6.21 C 18.58 -11.29 C 19.83 -9.12 C 18.58 -8.36 C 16.06 -11.29 C 17.32 -9.12 C 17.32 -10.56 38 1 -1 39 2 -2 3 30 2 40 4 -2 41 5 -1 6 31 2 7 32 2 42 8 -2 9 11 2 9 12 1 10 13 2 10 14 1 11 16 1 12 17 2 13 18 1 14 19 2 15 20 2 15 29 1 16 33 2 17 33 1 18 34 2 19 34 1 20 35 1 21 22 1 21 23 1 22 40 1 23 41 1 24 27 1 40 24 -1 25 36 1 25 39 1 26 37 1 26 38 1 27 31 1 28 32 1 37 28 -1 29 36 1 30 35 1 30 38 1 31 33 1 32 34 1 35 36 2 37 42 1 38 39 1 39 41 1 40 42 1 41 42 1', '42 47 H 19.83 -8.06 H 18.58 -9.35 C:104 22.31 -9.09 C:21 16.84 -12.45 C:17 17.32 -7.64 O 13.52 -14.70 O 21.00 -12.69 O 17.32 -11.76 C:133 8.79 -12.93 C:133 19.79 -17.60 C:128 9.62 -11.81 C:128 9.35 -14.23 C:129 21.00 -16.90 C:129 18.58 -16.90 C:142 21.50 -4.69 C:130 11.01 -11.97 C:130 10.74 -14.38 C:130 21.00 -15.50 C:130 18.58 -15.50 C:106 22.07 -5.96 C:18 14.78 -9.12 C:31 14.78 -10.56 C:34 16.06 -8.36 C:67 15.20 -12.44 C:22 18.58 -6.92 C:31 19.83 -10.56 O 13.80 -12.28 O 18.58 -12.69 O 20.13 -4.84 C:142 21.06 -8.36 C:166 12.97 -13.41 C:166 19.79 -13.39 C:130 11.57 -13.25 C:130 19.79 -14.80 C:119 21.06 -6.92 C:152 19.83 -6.21 C:72 18.58 -11.29 C:31 19.83 -9.12 C:44 18.58 -8.36 C:44 16.06 -11.29 C:41 17.32 -9.12 C:76 17.32 -10.56 38 1 -1 39 2 -2 3 30 2 40 4 -2 41 5 -1 6 31 2 7 32 2 42 8 -2 9 11 2 9 12 1 10 13 2 10 14 1 11 16 1 12 17 2 13 18 1 14 19 2 15 20 2 15 29 1 16 33 2 17 33 1 18 34 2 19 34 1 20 35 1 21 22 1 21 23 1 22 40 1 23 41 1 24 27 1 40 24 -1 25 36 1 25 39 1 26 37 1 26 38 1 27 31 1 28 32 1 37 28 -1 29 36 1 30 35 1 30 38 1 31 33 1 32 34 1 35 36 2 37 42 1 38 39 1 39 41 1 40 42 1 41 42 1', 'C34H36O6', 540.376, 'C', 'cpb03_1208_1', 1842, '', '', '1', 1, NULL, NULL),
(8480, 'Spathulenol', '', 'Terpenoids', 'Sesquiterpenoids', 'Aromadendranes', '[H][C@@:1]12[CH2:2][CH2:3][C@:4]([CH3:15])(O)[C@@:5]1([H])[C@@:6]3([H])[C@@:7]([H])([CH2:8][CH2:9][C:10]2=[CH2:14])[C@@:11]3([CH3:13])[CH3:12]', '[H][C@@]12CC[C@](C)(O)[C@@]1([H])[C@@]3([H])[C@@]([H])(CCC2=C)[C@@]3(C)C', '[H][C@@:53]12[CH2:27][CH2:42][C@:81]([CH3:26])(O)[C@@:54]1([H])[C@@:30]3([H])[C@@:28]([H])([CH2:25][CH2:39][C:154]2=[CH2:106])[C@@:20]3([CH3:16])[CH3:29]', '20 22 H 15.17 -8.95 H 18.80 -12.54 H 15.17 -12.36 H 15.69 -13.02 C:14 16.09 -7.55 C:15 13.66 -13.37 C:13 16.52 -14.76 C:12 18.59 -14.32 O 12.39 -12.22 C:9 17.86 -9.39 C:2 13.78 -9.44 C:8 18.48 -10.73 C:3 12.89 -10.64 C:10 16.39 -9.01 C:1 15.18 -9.94 C:7 17.81 -12.08 C:4 13.73 -11.87 C:11 17.32 -13.49 C:5 15.18 -11.42 C:6 16.33 -12.39 15 1 -2 16 2 -2 19 3 -1 20 4 -2 5 14 2 17 6 -2 18 7 -2 18 8 -1 17 9 -1 10 12 1 10 14 1 11 13 1 11 15 1 12 16 1 13 17 1 14 15 1 15 19 1 16 18 1 16 20 1 17 19 1 18 20 1 19 20 1', '20 22 H 15.17 -8.95 H 18.80 -12.54 H 15.17 -12.36 H 15.69 -13.02 C 16.09 -7.55 C 13.66 -13.37 C 16.52 -14.76 C 18.59 -14.32 O 12.39 -12.22 C 17.86 -9.39 C 13.78 -9.44 C 18.48 -10.73 C 12.89 -10.64 C 16.39 -9.01 C 15.18 -9.94 C 17.81 -12.08 C 13.73 -11.87 C 17.32 -13.49 C 15.18 -11.42 C 16.33 -12.39 15 1 -2 16 2 -2 19 3 -1 20 4 -2 5 14 2 17 6 -2 18 7 -2 18 8 -1 17 9 -1 10 12 1 10 14 1 11 13 1 11 15 1 12 16 1 13 17 1 14 15 1 15 19 1 16 18 1 16 20 1 17 19 1 18 20 1 19 20 1', '20 22 H 15.17 -8.95 H 18.80 -12.54 H 15.17 -12.36 H 15.69 -13.02 C:106 16.09 -7.55 C:26 13.66 -13.37 C:16 16.52 -14.76 C:29 18.59 -14.32 O 12.39 -12.22 C:39 17.86 -9.39 C:27 13.78 -9.44 C:25 18.48 -10.73 C:42 12.89 -10.64 C:154 16.39 -9.01 C:53 15.18 -9.94 C:28 17.81 -12.08 C:81 13.73 -11.87 C:20 17.32 -13.49 C:54 15.18 -11.42 C:30 16.33 -12.39 15 1 -2 16 2 -2 19 3 -1 20 4 -2 5 14 2 17 6 -2 18 7 -2 18 8 -1 17 9 -1 10 12 1 10 14 1 11 13 1 11 15 1 12 16 1 13 17 1 14 15 1 15 19 1 16 18 1 16 20 1 17 19 1 18 20 1 19 20 1', 'C15H24O', 220.192, 'C', 'cpb03_1208_4', 1842, '', '', '1', 1, NULL, NULL),
(8481, 'Caryophyllene Oxide', '', 'Terpenoids', 'Sesquiterpenoids', 'Caryophyllanes', '[H][C@@:9]13[CH2:10][C@@:11]([CH3:12])([CH3:13])[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)(C)[C@@]1([H])CC[C@@]2(C)O[C@@H]2CCC3=C', '[H][C@@:49]13[CH2:40][C@@:35]([CH3:22])([CH3:30])[C@@:51]1([H])[CH2:27][CH2:39][C@@:60]2([CH3:17])O[C@@H:64]2[CH2:30][CH2:30][C:152]3=[CH2:113]', '18 20 H 14.82 -13.32 H 14.82 -9.94 C:15 16.08 -14.69 C:12 11.90 -11.22 C:13 13.58 -9.53 C:14 18.53 -7.54 C:7 17.37 -12.48 C:6 17.37 -10.99 C:2 16.08 -10.25 C:3 16.40 -8.89 C:10 13.35 -12.48 O 19.22 -8.89 C:8 16.08 -13.22 C:5 18.40 -10.03 C:11 13.35 -10.99 C:9 14.82 -12.48 C:1 14.82 -10.99 C:4 17.82 -8.74 16 1 -1 17 2 -2 3 13 2 15 4 -2 15 5 -1 18 6 -2 7 8 1 7 13 1 8 14 1 9 10 1 9 17 1 10 18 1 11 15 1 11 16 1 14 12 -2 12 18 1 13 16 1 14 18 1 15 17 1 16 17 1', '18 20 H 14.82 -13.32 H 14.82 -9.94 C 16.08 -14.69 C 11.90 -11.22 C 13.58 -9.53 C 18.53 -7.54 C 17.37 -12.48 C 17.37 -10.99 C 16.08 -10.25 C 16.40 -8.89 C 13.35 -12.48 O 19.22 -8.89 C 16.08 -13.22 C 18.40 -10.03 C 13.35 -10.99 C 14.82 -12.48 C 14.82 -10.99 C 17.82 -8.74 16 1 -1 17 2 -2 3 13 2 15 4 -2 15 5 -1 18 6 -2 7 8 1 7 13 1 8 14 1 9 10 1 9 17 1 10 18 1 11 15 1 11 16 1 14 12 -2 12 18 1 13 16 1 14 18 1 15 17 1 16 17 1', '18 20 H 14.82 -13.32 H 14.82 -9.94 C:113 16.08 -14.69 C:22 11.90 -11.22 C:30 13.58 -9.53 C:17 18.53 -7.54 C:30 17.37 -12.48 C:30 17.37 -10.99 C:27 16.08 -10.25 C:39 16.40 -8.89 C:40 13.35 -12.48 O 19.22 -8.89 C:152 16.08 -13.22 C:64 18.40 -10.03 C:35 13.35 -10.99 C:49 14.82 -12.48 C:51 14.82 -10.99 C:60 17.82 -8.74 16 1 -1 17 2 -2 3 13 2 15 4 -2 15 5 -1 18 6 -2 7 8 1 7 13 1 8 14 1 9 10 1 9 17 1 10 18 1 11 15 1 11 16 1 14 12 -2 12 18 1 13 16 1 14 18 1 15 17 1 16 17 1', 'C15H24O', 220.176, 'C', 'cpb03_1208_5', 1842, '', '', '1', 1, NULL, NULL),
(8482, 'Dipteryxic acid', '', 'Terpenoids', 'Diterpenoids', 'Cassanes', '[H][C@@:8]24[CH2:7][CH2:6][C@@:5]1([H])[C@:4]([CH3:19])([C:18](=O)O)[CH2:3][CH2:2][CH2:1][C@:10]1([CH3:20])[C@@:9]2([H])[CH2:11][C@@:12]3(O)O[C:16](=O)[CH:15]=[C:13]3[C@@H:14]4[CH3:17]', '[H][C@@]24CC[C@@]1([H])[C@](C)(C(=O)O)CCC[C@]1(C)[C@@]2([H])C[C@@]3(O)OC(=O)C=C3[C@@H]4C', '[H][C@@:40]24[CH2:30][CH2:24][C@@:49]1([H])[C@:46]([CH3:17])([C:180](=O)O)[CH2:36][CH2:18][CH2:38][C@:36]1([CH3:14])[C@@:45]2([H])[CH2:38][C@@:106]3(O)O[C:170](=O)[CH:113]=[C:173]3[C@@H:36]4[CH3:13]', '28 31 H 16.85 -10.63 H 14.33 -14.04 H 15.60 -12.03 C:17 19.34 -11.65 C:19 12.01 -14.82 C:20 14.33 -10.21 O 19.23 -6.00 O 13.60 -16.27 O 15.42 -14.64 O 15.63 -8.09 C:15 19.13 -8.52 C:2 11.80 -11.68 C:3 11.80 -13.11 C:7 16.85 -13.11 C:1 13.06 -10.94 C:6 15.60 -13.85 C:11 15.60 -9.48 O 17.12 -7.39 C:16 18.54 -7.23 C:18 14.04 -14.92 C:13 18.08 -9.48 C:14 18.08 -10.94 C:8 16.85 -11.68 C:4 13.06 -13.85 C:5 14.33 -13.11 C:9 15.60 -10.94 C:12 16.85 -8.78 C:10 14.33 -11.68 23 1 -1 25 2 -2 26 3 -2 22 4 -2 24 5 -1 28 6 -1 7 19 2 8 20 2 9 20 1 27 10 -2 11 19 1 11 21 2 12 13 1 12 15 1 13 24 1 14 16 1 14 23 1 15 28 1 16 25 1 17 26 1 17 27 1 18 19 1 18 27 1 24 20 -2 21 22 1 21 27 1 22 23 1 23 26 1 24 25 1 25 28 1 26 28 1', '28 31 H 16.85 -10.63 H 14.33 -14.04 H 15.60 -12.03 C 19.34 -11.65 C 12.01 -14.82 C 14.33 -10.21 O 19.23 -6.00 O 13.60 -16.27 O 15.42 -14.64 O 15.63 -8.09 C 19.13 -8.52 C 11.80 -11.68 C 11.80 -13.11 C 16.85 -13.11 C 13.06 -10.94 C 15.60 -13.85 C 15.60 -9.48 O 17.12 -7.39 C 18.54 -7.23 C 14.04 -14.92 C 18.08 -9.48 C 18.08 -10.94 C 16.85 -11.68 C 13.06 -13.85 C 14.33 -13.11 C 15.60 -10.94 C 16.85 -8.78 C 14.33 -11.68 23 1 -1 25 2 -2 26 3 -2 22 4 -2 24 5 -1 28 6 -1 7 19 2 8 20 2 9 20 1 27 10 -2 11 19 1 11 21 2 12 13 1 12 15 1 13 24 1 14 16 1 14 23 1 15 28 1 16 25 1 17 26 1 17 27 1 18 19 1 18 27 1 24 20 -2 21 22 1 21 27 1 22 23 1 23 26 1 24 25 1 25 28 1 26 28 1', '28 31 H 16.85 -10.63 H 14.33 -14.04 H 15.60 -12.03 C:13 19.34 -11.65 C:17 12.01 -14.82 C:14 14.33 -10.21 O 19.23 -6.00 O 13.60 -16.27 O 15.42 -14.64 O 15.63 -8.09 C:113 19.13 -8.52 C:18 11.80 -11.68 C:36 11.80 -13.11 C:30 16.85 -13.11 C:38 13.06 -10.94 C:24 15.60 -13.85 C:38 15.60 -9.48 O 17.12 -7.39 C:170 18.54 -7.23 C:180 14.04 -14.92 C:173 18.08 -9.48 C:36 18.08 -10.94 C:40 16.85 -11.68 C:46 13.06 -13.85 C:49 14.33 -13.11 C:45 15.60 -10.94 C:106 16.85 -8.78 C:36 14.33 -11.68 23 1 -1 25 2 -2 26 3 -2 22 4 -2 24 5 -1 28 6 -1 7 19 2 8 20 2 9 20 1 27 10 -2 11 19 1 11 21 2 12 13 1 12 15 1 13 24 1 14 16 1 14 23 1 15 28 1 16 25 1 17 26 1 17 27 1 18 19 1 18 27 1 24 20 -2 21 22 1 21 27 1 22 23 1 23 26 1 24 25 1 25 28 1 26 28 1', 'C20H28O5', 348.235, 'D', 'np03_583_1', 1006, '', '', '1', 1, NULL, NULL),
(8483, '5-Methoxyxanthocercin A', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]5[cH:105][cH:106][c:101]([c:3]4[cH:2]o[c:9]3[c:8]2O[C@H:8001]([CH2:8101]O)[C@@H:7001]([c:7101]1[cH:7102][c:7103](O[CH3:7108])[c:7104](O)[c:7105](O[CH3:7107])[cH:7106]1)O[c:7]2[c:6](O[CH3:6001])[cH:5][c:10]3[c:4]4=O)[cH:102][c:103]5O', 'COc5ccc(c4coc3c2O[C@H](CO)[C@@H](c1cc(OC)c(O)c(OC)c1)Oc2c(OC)cc3c4=O)cc5O', '[CH3:56]O[c:148]5[cH:112][cH:120][c:123]([c:125]4[cH:153]o[c:141]3[c:133]2O[C@H:78]([CH2:60]O)[C@@H:77]([c:126]1[cH:106][c:148](O[CH3:56])[c:136](O)[c:148](O[CH3:56])[cH:106]1)O[c:138]2[c:147](O[CH3:56])[cH:96][c:117]3[c:174]4=O)[cH:116][c:146]5O', '39 43 C:104001 24.07 -17.45 C:7108 11.96 -4.83 C:7107 7.11 -9.05 C:6001 11.95 -13.23 O 18.03 -15.33 O 15.59 -6.93 O 24.07 -13.23 O 8.33 -6.93 C:106 20.46 -15.33 C:105 21.65 -16.04 C:2 19.25 -11.83 C:102 21.65 -13.23 C:7102 11.96 -7.63 C:7106 10.75 -9.73 C:5 15.59 -13.93 C:8101 14.38 -7.63 O 24.07 -16.04 O 10.75 -5.53 O 8.33 -9.74 O 13.17 -13.93 O 15.59 -9.73 O 13.17 -11.13 O 18.03 -11.13 C:103 22.86 -13.93 C:101 20.46 -13.93 C:7101 11.96 -9.03 C:104 22.86 -15.33 C:7103 10.75 -6.93 C:7105 9.54 -9.03 C:6 14.38 -13.23 C:7104 9.54 -7.63 C:3 19.25 -13.23 C:7 14.38 -11.83 C:8 15.59 -11.13 C:4 18.03 -13.93 C:10 16.82 -13.23 C:9 16.82 -11.83 C:8001 14.38 -9.03 C:7001 13.17 -9.73 1 17 1 2 18 1 3 19 1 4 20 1 5 35 2 6 16 1 7 24 1 8 31 1 9 10 1 9 25 2 10 27 2 11 23 1 11 32 2 12 24 2 12 25 1 13 26 2 13 28 1 14 26 1 14 29 2 15 30 1 15 36 2 38 16 -1 17 27 1 18 28 1 19 29 1 20 30 1 21 34 1 21 38 1 22 33 1 22 39 1 23 37 1 24 27 1 25 32 1 39 26 -2 28 31 2 29 31 1 30 33 2 32 35 1 33 34 1 34 37 2 35 36 1 36 37 1 38 39 1', '39 43 C 24.07 -17.45 C 11.96 -4.83 C 7.11 -9.05 C 11.95 -13.23 O 18.03 -15.33 O 15.59 -6.93 O 24.07 -13.23 O 8.33 -6.93 C 20.46 -15.33 C 21.65 -16.04 C 19.25 -11.83 C 21.65 -13.23 C 11.96 -7.63 C 10.75 -9.73 C 15.59 -13.93 C 14.38 -7.63 O 24.07 -16.04 O 10.75 -5.53 O 8.33 -9.74 O 13.17 -13.93 O 15.59 -9.73 O 13.17 -11.13 O 18.03 -11.13 C 22.86 -13.93 C 20.46 -13.93 C 11.96 -9.03 C 22.86 -15.33 C 10.75 -6.93 C 9.54 -9.03 C 14.38 -13.23 C 9.54 -7.63 C 19.25 -13.23 C 14.38 -11.83 C 15.59 -11.13 C 18.03 -13.93 C 16.82 -13.23 C 16.82 -11.83 C 14.38 -9.03 C 13.17 -9.73 1 17 1 2 18 1 3 19 1 4 20 1 5 35 2 6 16 1 7 24 1 8 31 1 9 10 1 9 25 2 10 27 2 11 23 1 11 32 2 12 24 2 12 25 1 13 26 2 13 28 1 14 26 1 14 29 2 15 30 1 15 36 2 38 16 -1 17 27 1 18 28 1 19 29 1 20 30 1 21 34 1 21 38 1 22 33 1 22 39 1 23 37 1 24 27 1 25 32 1 39 26 -2 28 31 2 29 31 1 30 33 2 32 35 1 33 34 1 34 37 2 35 36 1 36 37 1 38 39 1', '39 43 C:56 24.07 -17.45 C:56 11.96 -4.83 C:56 7.11 -9.05 C:56 11.95 -13.23 O 18.03 -15.33 O 15.59 -6.93 O 24.07 -13.23 O 8.33 -6.93 C:120 20.46 -15.33 C:112 21.65 -16.04 C:153 19.25 -11.83 C:116 21.65 -13.23 C:106 11.96 -7.63 C:106 10.75 -9.73 C:96 15.59 -13.93 C:60 14.38 -7.63 O 24.07 -16.04 O 10.75 -5.53 O 8.33 -9.74 O 13.17 -13.93 O 15.59 -9.73 O 13.17 -11.13 O 18.03 -11.13 C:146 22.86 -13.93 C:123 20.46 -13.93 C:126 11.96 -9.03 C:148 22.86 -15.33 C:148 10.75 -6.93 C:148 9.54 -9.03 C:147 14.38 -13.23 C:136 9.54 -7.63 C:125 19.25 -13.23 C:138 14.38 -11.83 C:133 15.59 -11.13 C:174 18.03 -13.93 C:117 16.82 -13.23 C:141 16.82 -11.83 C:78 14.38 -9.03 C:77 13.17 -9.73 1 17 1 2 18 1 3 19 1 4 20 1 5 35 2 6 16 1 7 24 1 8 31 1 9 10 1 9 25 2 10 27 2 11 23 1 11 32 2 12 24 2 12 25 1 13 26 2 13 28 1 14 26 1 14 29 2 15 30 1 15 36 2 38 16 -1 17 27 1 18 28 1 19 29 1 20 30 1 21 34 1 21 38 1 22 33 1 22 39 1 23 37 1 24 27 1 25 32 1 39 26 -2 28 31 2 29 31 1 30 33 2 32 35 1 33 34 1 34 37 2 35 36 1 36 37 1 38 39 1', 'C28H26O11', 538.293, 'D', 'np03_583_2', 1006, '', '', '1', 1, NULL, NULL),
(8484, '(13R)-1b-11b-diacetoxy-6a-hydroxy-7b-senecioyloxy-8b,13-epoxy-4(18)-neocleroden-15,16-olide', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]13[C@H:1](O[C:1001]([CH3:1002])=O)[CH2:2][CH2:3][C:4](=[CH2:18])[C@:5]1([CH3:19])[C@@H:6](O)[C@H:7](O[C:7001](=O)[CH:7002]=[C:7003]([CH3:7004])[CH3:7005])[C@:8]4([CH3:17])O[C@:13]2([CH2:16]O[C:15](=O)[CH2:14]2)[CH2:12][C@H:11](O[C:11001]([CH3:11002])=O)[C@:9]34[CH3:20]', '[H][C@]13[C@H](OC(C)=O)CCC(=C)[C@]1(C)[C@@H](O)[C@H](OC(=O)C=C(C)C)[C@]4(C)O[C@]2(COC(=O)C2)C[C@H](OC(C)=O)[C@]34C', '[H][C@:45]13[C@H:73](O[C:171]([CH3:21])=O)[CH2:26][CH2:27][C:152](=[CH2:108])[C@:44]1([CH3:18])[C@@H:72](O)[C@H:75](O[C:167](=O)[CH:115]=[C:160]([CH3:28])[CH3:21])[C@:83]4([CH3:20])O[C@:77]2([CH2:79]O[C:174](=O)[CH2:43]2)[CH2:35][C@H:72](O[C:170]([CH3:22])=O)[C@:44]34[CH3:18]', '40 43 H 13.79 -9.43 C:18 12.54 -13.98 C:7004 19.83 -16.78 C:7005 17.42 -16.79 C:1002 11.29 -6.23 C:11002 12.54 -5.47 C:17 16.21 -9.07 C:19 13.79 -13.27 C:20 14.98 -11.14 O 10.07 -8.32 O 14.98 -5.48 O 16.21 -14.67 O 21.07 -8.15 O 14.98 -13.97 C:7002 18.62 -14.67 C:3 11.29 -11.87 C:2 11.29 -10.45 C:16 17.67 -6.96 C:14 18.71 -8.97 C:12 16.23 -7.59 O 19.03 -6.71 O 12.54 -8.34 O 13.79 -7.58 O 17.44 -12.57 O 17.44 -9.77 C:7003 18.62 -16.08 C:1001 11.29 -7.64 C:11001 13.79 -6.17 C:4 12.54 -12.57 C:7001 17.44 -13.97 C:15 19.69 -7.96 C:6 14.98 -12.57 C:1 12.54 -9.74 C:11 14.98 -8.30 C:7 16.23 -11.87 C:10 13.76 -10.45 C:8 16.23 -10.45 C:13 17.44 -8.35 C:5 13.79 -11.87 C:9 14.98 -9.74 36 1 -1 2 29 2 3 26 1 4 26 1 5 27 1 6 28 1 37 7 -2 39 8 -2 40 9 -2 10 27 2 11 28 2 12 30 2 13 31 2 32 14 -2 15 26 2 15 30 1 16 17 1 16 29 1 17 33 1 18 21 1 38 18 -1 19 31 1 38 19 -2 20 34 1 20 38 1 21 31 1 22 27 1 33 22 -1 23 28 1 34 23 -1 24 30 1 35 24 -1 25 37 1 25 38 1 29 39 1 32 35 1 32 39 1 33 36 1 34 40 1 35 37 1 36 39 1 36 40 1 37 40 1', '40 43 H 13.79 -9.43 C 12.54 -13.98 C 19.83 -16.78 C 17.42 -16.79 C 11.29 -6.23 C 12.54 -5.47 C 16.21 -9.07 C 13.79 -13.27 C 14.98 -11.14 O 10.07 -8.32 O 14.98 -5.48 O 16.21 -14.67 O 21.07 -8.15 O 14.98 -13.97 C 18.62 -14.67 C 11.29 -11.87 C 11.29 -10.45 C 17.67 -6.96 C 18.71 -8.97 C 16.23 -7.59 O 19.03 -6.71 O 12.54 -8.34 O 13.79 -7.58 O 17.44 -12.57 O 17.44 -9.77 C 18.62 -16.08 C 11.29 -7.64 C 13.79 -6.17 C 12.54 -12.57 C 17.44 -13.97 C 19.69 -7.96 C 14.98 -12.57 C 12.54 -9.74 C 14.98 -8.30 C 16.23 -11.87 C 13.76 -10.45 C 16.23 -10.45 C 17.44 -8.35 C 13.79 -11.87 C 14.98 -9.74 36 1 -1 2 29 2 3 26 1 4 26 1 5 27 1 6 28 1 37 7 -2 39 8 -2 40 9 -2 10 27 2 11 28 2 12 30 2 13 31 2 32 14 -2 15 26 2 15 30 1 16 17 1 16 29 1 17 33 1 18 21 1 38 18 -1 19 31 1 38 19 -2 20 34 1 20 38 1 21 31 1 22 27 1 33 22 -1 23 28 1 34 23 -1 24 30 1 35 24 -1 25 37 1 25 38 1 29 39 1 32 35 1 32 39 1 33 36 1 34 40 1 35 37 1 36 39 1 36 40 1 37 40 1', '40 43 H 13.79 -9.43 C:108 12.54 -13.98 C:28 19.83 -16.78 C:21 17.42 -16.79 C:21 11.29 -6.23 C:22 12.54 -5.47 C:20 16.21 -9.07 C:18 13.79 -13.27 C:18 14.98 -11.14 O 10.07 -8.32 O 14.98 -5.48 O 16.21 -14.67 O 21.07 -8.15 O 14.98 -13.97 C:115 18.62 -14.67 C:27 11.29 -11.87 C:26 11.29 -10.45 C:79 17.67 -6.96 C:43 18.71 -8.97 C:35 16.23 -7.59 O 19.03 -6.71 O 12.54 -8.34 O 13.79 -7.58 O 17.44 -12.57 O 17.44 -9.77 C:160 18.62 -16.08 C:171 11.29 -7.64 C:170 13.79 -6.17 C:152 12.54 -12.57 C:167 17.44 -13.97 C:174 19.69 -7.96 C:72 14.98 -12.57 C:73 12.54 -9.74 C:72 14.98 -8.30 C:75 16.23 -11.87 C:45 13.76 -10.45 C:83 16.23 -10.45 C:77 17.44 -8.35 C:44 13.79 -11.87 C:44 14.98 -9.74 36 1 -1 2 29 2 3 26 1 4 26 1 5 27 1 6 28 1 37 7 -2 39 8 -2 40 9 -2 10 27 2 11 28 2 12 30 2 13 31 2 32 14 -2 15 26 2 15 30 1 16 17 1 16 29 1 17 33 1 18 21 1 38 18 -1 19 31 1 38 19 -2 20 34 1 20 38 1 21 31 1 22 27 1 33 22 -1 23 28 1 34 23 -1 24 30 1 35 24 -1 25 37 1 25 38 1 29 39 1 32 35 1 32 39 1 33 36 1 34 40 1 35 37 1 36 39 1 36 40 1 37 40 1', 'C29H40O10', 548.312, 'C', 'ph47_135_1', 593, '', '', '1', 1, NULL, NULL),
(8485, 'Baenzigeride B Acetate', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@@:7]13[CH2:6][C@@:5]([CH3:19])([C@@H:4]([C:18](=O)O[CH3:18001])O1)[C@@H:10]([CH2:1][CH2:2][CH2:3]O[C:3001]([CH3:3002])=O)[C@:9]4([CH3:20])[CH2:11][C@@H:12]([c:13]2[cH:14][cH:15]o[cH:16]2)O[C:17](=O)[C@:8]34[H]', '[H][C@@]13C[C@@](C)([C@@H](C(=O)OC)O1)[C@@H](CCCOC(C)=O)[C@]4(C)C[C@@H](c2ccoc2)OC(=O)[C@]34[H]', '[H][C@@:79]13[CH2:42][C@@:48]([CH3:21])([C@@H:80]([C:172](=O)O[CH3:52])O1)[C@@H:50]([CH2:24][CH2:31][CH2:64]O[C:171]([CH3:21])=O)[C@:36]4([CH3:28])[CH2:43][C@@H:70]([c:125]2[cH:108][cH:144]o[cH:140]2)O[C:170](=O)[C@:54]34[H]', '33 36 H 19.40 -13.74 H 18.67 -10.79 C:18001 13.56 -16.72 C:3002 10.06 -13.81 C:19 14.95 -13.83 C:20 17.41 -12.39 O 11.28 -11.71 O 16.37 -17.03 O 21.11 -11.71 C:15 19.40 -5.28 C:14 19.83 -6.63 C:16 17.55 -6.60 C:2 13.71 -11.69 C:3 13.71 -13.12 C:1 14.95 -10.98 C:11 17.41 -9.56 C:6 17.41 -13.83 O 14.40 -15.60 O 12.49 -13.82 O 19.88 -9.61 O 18.16 -14.61 O 18.00 -5.26 C:3001 11.28 -13.11 C:18 15.81 -15.75 C:17 19.88 -11.01 C:13 18.67 -7.43 C:12 18.67 -8.84 C:4 16.64 -14.61 C:10 16.19 -11.69 C:7 18.67 -13.12 C:5 16.19 -13.12 C:9 17.41 -10.98 C:8 18.67 -11.69 30 1 -2 33 2 -1 3 18 1 4 23 1 31 5 -2 32 6 -1 7 23 2 8 24 2 9 25 2 10 11 2 10 22 1 11 26 1 12 22 1 12 26 2 13 14 1 13 15 1 14 19 1 29 15 -1 16 27 1 16 32 1 17 30 1 17 31 1 18 24 1 19 23 1 20 25 1 20 27 1 21 28 1 21 30 1 28 24 -2 25 33 1 27 26 -1 28 31 1 29 31 1 29 32 1 30 33 1 32 33 1', '33 36 H 19.40 -13.74 H 18.67 -10.79 C 13.56 -16.72 C 10.06 -13.81 C 14.95 -13.83 C 17.41 -12.39 O 11.28 -11.71 O 16.37 -17.03 O 21.11 -11.71 C 19.40 -5.28 C 19.83 -6.63 C 17.55 -6.60 C 13.71 -11.69 C 13.71 -13.12 C 14.95 -10.98 C 17.41 -9.56 C 17.41 -13.83 O 14.40 -15.60 O 12.49 -13.82 O 19.88 -9.61 O 18.16 -14.61 O 18.00 -5.26 C 11.28 -13.11 C 15.81 -15.75 C 19.88 -11.01 C 18.67 -7.43 C 18.67 -8.84 C 16.64 -14.61 C 16.19 -11.69 C 18.67 -13.12 C 16.19 -13.12 C 17.41 -10.98 C 18.67 -11.69 30 1 -2 33 2 -1 3 18 1 4 23 1 31 5 -2 32 6 -1 7 23 2 8 24 2 9 25 2 10 11 2 10 22 1 11 26 1 12 22 1 12 26 2 13 14 1 13 15 1 14 19 1 29 15 -1 16 27 1 16 32 1 17 30 1 17 31 1 18 24 1 19 23 1 20 25 1 20 27 1 21 28 1 21 30 1 28 24 -2 25 33 1 27 26 -1 28 31 1 29 31 1 29 32 1 30 33 1 32 33 1', '33 36 H 19.40 -13.74 H 18.67 -10.79 C:52 13.56 -16.72 C:21 10.06 -13.81 C:21 14.95 -13.83 C:28 17.41 -12.39 O 11.28 -11.71 O 16.37 -17.03 O 21.11 -11.71 C:144 19.40 -5.28 C:108 19.83 -6.63 C:140 17.55 -6.60 C:31 13.71 -11.69 C:64 13.71 -13.12 C:24 14.95 -10.98 C:43 17.41 -9.56 C:42 17.41 -13.83 O 14.40 -15.60 O 12.49 -13.82 O 19.88 -9.61 O 18.16 -14.61 O 18.00 -5.26 C:171 11.28 -13.11 C:172 15.81 -15.75 C:170 19.88 -11.01 C:125 18.67 -7.43 C:70 18.67 -8.84 C:80 16.64 -14.61 C:50 16.19 -11.69 C:79 18.67 -13.12 C:48 16.19 -13.12 C:36 17.41 -10.98 C:54 18.67 -11.69 30 1 -2 33 2 -1 3 18 1 4 23 1 31 5 -2 32 6 -1 7 23 2 8 24 2 9 25 2 10 11 2 10 22 1 11 26 1 12 22 1 12 26 2 13 14 1 13 15 1 14 19 1 29 15 -1 16 27 1 16 32 1 17 30 1 17 31 1 18 24 1 19 23 1 20 25 1 20 27 1 21 28 1 21 30 1 28 24 -2 25 33 1 27 26 -1 28 31 1 29 31 1 29 32 1 30 33 1 32 33 1', 'C23H30O8', 434.257, 'C', 'cpb01_854_3a', 2312, '', '', '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
(8486, 'Baenzigeroside B', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@@:7]14[CH2:6][C@@:5]([CH3:19])([C@@H:4]([C:18](=O)O[CH3:18001])O1)[C@@H:10]([CH2:1][CH2:2][CH2:3]O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O)[C@:9]5([CH3:20])[CH2:11][C@@H:12]([c:13]3[cH:14][cH:15]o[cH:16]3)O[C:17](=O)[C@:8]45[H]', '[H][C@@]14C[C@@](C)([C@@H](C(=O)OC)O1)[C@@H](CCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]5(C)C[C@@H](c3ccoc3)OC(=O)[C@]45[H]', '[H][C@@:79]14[CH2:42][C@@:48]([CH3:21])([C@@H:80]([C:173](=O)O[CH3:52])O1)[C@@H:49]([CH2:24][CH2:32][CH2:69]O[C@@H:103]2O[C@H:76]([CH2:62]O)[C@@H:71](O)[C@H:77](O)[C@H:74]2O)[C@:36]5([CH3:27])[CH2:42][C@@H:70]([c:125]3[cH:109][cH:144]o[cH:140]3)O[C:170](=O)[C@:54]45[H]', '41 45 H 20.57 -13.73 H 19.84 -10.78 C:18001 14.73 -16.71 C:19 16.12 -13.82 C:20 18.58 -12.38 O 17.54 -17.02 O 22.27 -11.70 O 10.02 -8.91 O 8.81 -13.78 O 8.81 -10.98 O 11.22 -15.20 C:15 20.57 -5.28 C:14 21.04 -6.63 C:16 18.72 -6.60 C:2 14.88 -11.68 C:106 11.22 -9.60 C:3 14.88 -13.11 C:1 16.12 -10.97 C:11 18.58 -9.55 C:6 18.58 -13.82 O 15.57 -15.59 O 13.66 -13.81 O 21.04 -9.60 O 12.45 -11.70 O 19.33 -14.60 O 19.17 -5.26 C:18 16.98 -15.74 C:17 21.04 -11.00 C:13 19.84 -7.42 C:12 19.84 -8.83 C:103 10.02 -13.09 C:104 10.02 -11.69 C:102 11.22 -13.80 C:105 11.22 -11.00 C:101 12.45 -13.10 C:4 17.81 -14.60 C:10 17.36 -11.68 C:7 19.84 -13.11 C:5 17.36 -13.11 C:9 18.58 -10.97 C:8 19.84 -11.68 38 1 -2 41 2 -1 3 21 1 39 4 -2 40 5 -1 6 27 2 7 28 2 8 16 1 31 9 -1 32 10 -2 33 11 -2 12 13 2 12 26 1 13 29 1 14 26 1 14 29 2 15 17 1 15 18 1 34 16 -1 17 22 1 37 18 -1 19 30 1 19 40 1 20 38 1 20 39 1 21 27 1 35 22 -1 23 28 1 23 30 1 24 34 1 24 35 1 25 36 1 25 38 1 36 27 -2 28 41 1 30 29 -1 31 32 1 31 33 1 32 34 1 33 35 1 36 39 1 37 39 1 37 40 1 38 41 1 40 41 1', '41 45 H 20.57 -13.73 H 19.84 -10.78 C 14.73 -16.71 C 16.12 -13.82 C 18.58 -12.38 O 17.54 -17.02 O 22.27 -11.70 O 10.02 -8.91 O 8.81 -13.78 O 8.81 -10.98 O 11.22 -15.20 C 20.57 -5.28 C 21.04 -6.63 C 18.72 -6.60 C 14.88 -11.68 C 11.22 -9.60 C 14.88 -13.11 C 16.12 -10.97 C 18.58 -9.55 C 18.58 -13.82 O 15.57 -15.59 O 13.66 -13.81 O 21.04 -9.60 O 12.45 -11.70 O 19.33 -14.60 O 19.17 -5.26 C 16.98 -15.74 C 21.04 -11.00 C 19.84 -7.42 C 19.84 -8.83 C 10.02 -13.09 C 10.02 -11.69 C 11.22 -13.80 C 11.22 -11.00 C 12.45 -13.10 C 17.81 -14.60 C 17.36 -11.68 C 19.84 -13.11 C 17.36 -13.11 C 18.58 -10.97 C 19.84 -11.68 38 1 -2 41 2 -1 3 21 1 39 4 -2 40 5 -1 6 27 2 7 28 2 8 16 1 31 9 -1 32 10 -2 33 11 -2 12 13 2 12 26 1 13 29 1 14 26 1 14 29 2 15 17 1 15 18 1 34 16 -1 17 22 1 37 18 -1 19 30 1 19 40 1 20 38 1 20 39 1 21 27 1 35 22 -1 23 28 1 23 30 1 24 34 1 24 35 1 25 36 1 25 38 1 36 27 -2 28 41 1 30 29 -1 31 32 1 31 33 1 32 34 1 33 35 1 36 39 1 37 39 1 37 40 1 38 41 1 40 41 1', '41 45 H 20.57 -13.73 H 19.84 -10.78 C:52 14.73 -16.71 C:21 16.12 -13.82 C:27 18.58 -12.38 O 17.54 -17.02 O 22.27 -11.70 O 10.02 -8.91 O 8.81 -13.78 O 8.81 -10.98 O 11.22 -15.20 C:144 20.57 -5.28 C:109 21.04 -6.63 C:140 18.72 -6.60 C:32 14.88 -11.68 C:62 11.22 -9.60 C:69 14.88 -13.11 C:24 16.12 -10.97 C:42 18.58 -9.55 C:42 18.58 -13.82 O 15.57 -15.59 O 13.66 -13.81 O 21.04 -9.60 O 12.45 -11.70 O 19.33 -14.60 O 19.17 -5.26 C:173 16.98 -15.74 C:170 21.04 -11.00 C:125 19.84 -7.42 C:70 19.84 -8.83 C:77 10.02 -13.09 C:71 10.02 -11.69 C:74 11.22 -13.80 C:76 11.22 -11.00 C:103 12.45 -13.10 C:80 17.81 -14.60 C:49 17.36 -11.68 C:79 19.84 -13.11 C:48 17.36 -13.11 C:36 18.58 -10.97 C:54 19.84 -11.68 38 1 -2 41 2 -1 3 21 1 39 4 -2 40 5 -1 6 27 2 7 28 2 8 16 1 31 9 -1 32 10 -2 33 11 -2 12 13 2 12 26 1 13 29 1 14 26 1 14 29 2 15 17 1 15 18 1 34 16 -1 17 22 1 37 18 -1 19 30 1 19 40 1 20 38 1 20 39 1 21 27 1 35 22 -1 23 28 1 23 30 1 24 34 1 24 35 1 25 36 1 25 38 1 36 27 -2 28 41 1 30 29 -1 31 32 1 31 33 1 32 34 1 33 35 1 36 39 1 37 39 1 37 40 1 38 41 1 40 41 1', 'C27H38O12', 554.298, 'C+D', 'cpb01_854_4', 2312, '', '', '1', 1, NULL, NULL),
(8487, 'Baenzigeroside B acetate', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@@:7]14[CH2:6][C@@:5]([CH3:19])([C@@H:4]([C:18](=O)O[CH3:18001])O1)[C@@H:10]([CH2:1][CH2:2][CH2:3]O[C@@H:101]2O[C@H:105]([CH2:106]O[C:106001]([CH3:106002])=O)[C@@H:104](O[C:104001]([CH3:104002])=O)[C@H:103](O[C:103001]([CH3:103002])=O)[C@H:102]2O[C:102001]([CH3:102002])=O)[C@:9]5([CH3:20])[CH2:11][C@@H:12]([c:13]3[cH:14][cH:15]o[cH:16]3)O[C:17](=O)[C@:8]45[H]', '[H][C@@]14C[C@@](C)([C@@H](C(=O)OC)O1)[C@@H](CCCO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@]5(C)C[C@@H](c3ccoc3)OC(=O)[C@]45[H]', '[H][C@@:79]14[CH2:42][C@@:48]([CH3:21])([C@@H:80]([C:173](=O)O[CH3:52])O1)[C@@H:50]([CH2:24][CH2:32][CH2:69]O[C@@H:101]2O[C@H:72]([CH2:62]O[C:169]([CH3:21])=O)[C@@H:68](O[C:169]([CH3:21])=O)[C@H:73](O[C:170]([CH3:21])=O)[C@H:71]2O[C:170]([CH3:21])=O)[C@:36]5([CH3:27])[CH2:42][C@@H:70]([c:125]3[cH:109][cH:144]o[cH:140]3)O[C:171](=O)[C@:54]45[H]', '53 57 H 21.81 -13.62 H 21.08 -10.68 C:18001 15.97 -16.60 C:106002 10.05 -6.70 C:104002 7.61 -10.85 C:102002 13.68 -17.19 C:103002 8.82 -15.77 C:19 17.35 -13.71 C:20 19.82 -12.28 O 12.47 -6.70 O 8.82 -12.96 O 14.89 -15.09 O 11.26 -15.76 O 18.77 -16.91 O 23.51 -11.60 C:15 21.81 -5.17 C:14 22.28 -6.52 C:16 19.96 -6.49 C:2 16.12 -11.58 C:3 16.12 -13.01 C:1 17.35 -10.87 C:106 12.47 -9.50 C:11 19.82 -9.45 C:6 19.82 -13.71 O 16.80 -15.48 O 11.26 -8.81 O 14.89 -13.70 O 22.28 -9.50 O 10.05 -10.88 O 12.47 -15.09 O 10.04 -13.67 O 13.68 -11.60 O 20.57 -14.49 O 20.41 -5.15 C:106001 11.26 -7.40 C:104001 8.82 -11.56 C:102001 13.68 -15.79 C:103001 10.04 -15.07 C:18 18.21 -15.63 C:17 22.28 -10.90 C:13 21.08 -7.31 C:12 21.08 -8.73 C:105 12.47 -10.90 C:101 13.68 -13.00 C:4 19.04 -14.49 C:10 18.59 -11.58 C:104 11.26 -11.59 C:102 12.47 -13.69 C:103 11.26 -12.99 C:7 21.08 -13.01 C:5 18.59 -13.01 C:9 19.82 -10.87 C:8 21.08 -11.58 50 1 -2 53 2 -1 3 25 1 4 35 1 5 36 1 6 37 1 7 38 1 51 8 -2 52 9 -1 10 35 2 11 36 2 12 37 2 13 38 2 14 39 2 15 40 2 16 17 2 16 34 1 17 41 1 18 34 1 18 41 2 19 20 1 19 21 1 20 27 1 46 21 -1 22 26 1 43 22 -1 23 42 1 23 52 1 24 50 1 24 51 1 25 39 1 26 35 1 44 27 -1 28 40 1 28 42 1 29 36 1 47 29 -2 30 37 1 48 30 -2 31 38 1 49 31 -1 32 43 1 32 44 1 33 45 1 33 50 1 45 39 -2 40 53 1 42 41 -1 43 47 1 44 48 1 45 51 1 46 51 1 46 52 1 47 49 1 48 49 1 50 53 1 52 53 1', '53 57 H 21.81 -13.62 H 21.08 -10.68 C 15.97 -16.60 C 10.05 -6.70 C 7.61 -10.85 C 13.68 -17.19 C 8.82 -15.77 C 17.35 -13.71 C 19.82 -12.28 O 12.47 -6.70 O 8.82 -12.96 O 14.89 -15.09 O 11.26 -15.76 O 18.77 -16.91 O 23.51 -11.60 C 21.81 -5.17 C 22.28 -6.52 C 19.96 -6.49 C 16.12 -11.58 C 16.12 -13.01 C 17.35 -10.87 C 12.47 -9.50 C 19.82 -9.45 C 19.82 -13.71 O 16.80 -15.48 O 11.26 -8.81 O 14.89 -13.70 O 22.28 -9.50 O 10.05 -10.88 O 12.47 -15.09 O 10.04 -13.67 O 13.68 -11.60 O 20.57 -14.49 O 20.41 -5.15 C 11.26 -7.40 C 8.82 -11.56 C 13.68 -15.79 C 10.04 -15.07 C 18.21 -15.63 C 22.28 -10.90 C 21.08 -7.31 C 21.08 -8.73 C 12.47 -10.90 C 13.68 -13.00 C 19.04 -14.49 C 18.59 -11.58 C 11.26 -11.59 C 12.47 -13.69 C 11.26 -12.99 C 21.08 -13.01 C 18.59 -13.01 C 19.82 -10.87 C 21.08 -11.58 50 1 -2 53 2 -1 3 25 1 4 35 1 5 36 1 6 37 1 7 38 1 51 8 -2 52 9 -1 10 35 2 11 36 2 12 37 2 13 38 2 14 39 2 15 40 2 16 17 2 16 34 1 17 41 1 18 34 1 18 41 2 19 20 1 19 21 1 20 27 1 46 21 -1 22 26 1 43 22 -1 23 42 1 23 52 1 24 50 1 24 51 1 25 39 1 26 35 1 44 27 -1 28 40 1 28 42 1 29 36 1 47 29 -2 30 37 1 48 30 -2 31 38 1 49 31 -1 32 43 1 32 44 1 33 45 1 33 50 1 45 39 -2 40 53 1 42 41 -1 43 47 1 44 48 1 45 51 1 46 51 1 46 52 1 47 49 1 48 49 1 50 53 1 52 53 1', '53 57 H 21.81 -13.62 H 21.08 -10.68 C:52 15.97 -16.60 C:21 10.05 -6.70 C:21 7.61 -10.85 C:21 13.68 -17.19 C:21 8.82 -15.77 C:21 17.35 -13.71 C:27 19.82 -12.28 O 12.47 -6.70 O 8.82 -12.96 O 14.89 -15.09 O 11.26 -15.76 O 18.77 -16.91 O 23.51 -11.60 C:144 21.81 -5.17 C:109 22.28 -6.52 C:140 19.96 -6.49 C:32 16.12 -11.58 C:69 16.12 -13.01 C:24 17.35 -10.87 C:62 12.47 -9.50 C:42 19.82 -9.45 C:42 19.82 -13.71 O 16.80 -15.48 O 11.26 -8.81 O 14.89 -13.70 O 22.28 -9.50 O 10.05 -10.88 O 12.47 -15.09 O 10.04 -13.67 O 13.68 -11.60 O 20.57 -14.49 O 20.41 -5.15 C:169 11.26 -7.40 C:169 8.82 -11.56 C:170 13.68 -15.79 C:170 10.04 -15.07 C:173 18.21 -15.63 C:171 22.28 -10.90 C:125 21.08 -7.31 C:70 21.08 -8.73 C:72 12.47 -10.90 C:101 13.68 -13.00 C:80 19.04 -14.49 C:50 18.59 -11.58 C:68 11.26 -11.59 C:71 12.47 -13.69 C:73 11.26 -12.99 C:79 21.08 -13.01 C:48 18.59 -13.01 C:36 19.82 -10.87 C:54 21.08 -11.58 50 1 -2 53 2 -1 3 25 1 4 35 1 5 36 1 6 37 1 7 38 1 51 8 -2 52 9 -1 10 35 2 11 36 2 12 37 2 13 38 2 14 39 2 15 40 2 16 17 2 16 34 1 17 41 1 18 34 1 18 41 2 19 20 1 19 21 1 20 27 1 46 21 -1 22 26 1 43 22 -1 23 42 1 23 52 1 24 50 1 24 51 1 25 39 1 26 35 1 44 27 -1 28 40 1 28 42 1 29 36 1 47 29 -2 30 37 1 48 30 -2 31 38 1 49 31 -1 32 43 1 32 44 1 33 45 1 33 50 1 45 39 -2 40 53 1 42 41 -1 43 47 1 44 48 1 45 51 1 46 51 1 46 52 1 47 49 1 48 49 1 50 53 1 52 53 1', 'C35H46O16', 722.381, 'C', 'cpb01_854_4a', 2312, '', '', '1', 1, NULL, NULL),
(8488, 'Jamesoniellide H', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@@:10]35[CH2:1][CH2:2][CH:3]=[C:4]4[C:18](=O)O[C@@H:6]([CH2:7][C@@:8]([CH3:17])([CH:9]2[CH2:11][C@@H:12]([c:13]1[cH:14][cH:15]o[cH:16]1)O[C@@H:20]2O)O3)[C@:5]45[CH3:19]', '[H][C@@]35CCC=C4C(=O)O[C@@H](C[C@@](C)(C2C[C@@H](c1ccoc1)O[C@@H]2O)O3)[C@]45C', '[H][C@@:68]35[CH2:23][CH2:22][CH:137]=[C:130]4[C:170](=O)O[C@@H:80]([CH2:37][C@@:77]([CH3:20])([CH:59]2[CH2:34][C@@H:73]([c:125]1[cH:109][cH:140]o[cH:144]1)O[C@@H:99]2O)O3)[C@:39]45[CH3:24]', '27 31 H 13.15 -10.78 C:17 15.66 -10.40 C:19 13.15 -14.57 O 11.37 -16.34 O 18.39 -13.01 C:3 10.69 -13.22 C:15 20.41 -6.53 C:14 20.27 -7.91 C:16 18.23 -6.99 C:2 10.69 -11.78 C:1 11.94 -11.08 C:11 17.01 -9.73 C:7 15.66 -13.22 O 14.05 -15.33 O 19.03 -10.64 O 14.37 -11.08 O 19.15 -5.97 C:18 12.32 -15.33 C:4 11.94 -13.92 C:13 18.92 -8.19 C:20 18.11 -11.66 C:12 18.39 -9.45 C:6 14.43 -13.91 C:9 16.85 -11.10 C:10 13.15 -11.78 C:8 15.66 -11.78 C:5 13.15 -13.22 25 1 -1 26 2 -1 27 3 -1 4 18 2 21 5 -2 6 10 1 6 19 2 7 8 2 7 17 1 8 20 1 9 17 1 9 20 2 10 11 1 11 25 1 12 22 1 12 24 1 13 23 1 13 26 1 14 18 1 23 14 -2 15 21 1 15 22 1 16 25 1 16 26 1 18 19 1 19 27 1 22 20 -1 21 24 1 23 27 1 24 26 1 25 27 1', '27 31 H 13.15 -10.78 C 15.66 -10.40 C 13.15 -14.57 O 11.37 -16.34 O 18.39 -13.01 C 10.69 -13.22 C 20.41 -6.53 C 20.27 -7.91 C 18.23 -6.99 C 10.69 -11.78 C 11.94 -11.08 C 17.01 -9.73 C 15.66 -13.22 O 14.05 -15.33 O 19.03 -10.64 O 14.37 -11.08 O 19.15 -5.97 C 12.32 -15.33 C 11.94 -13.92 C 18.92 -8.19 C 18.11 -11.66 C 18.39 -9.45 C 14.43 -13.91 C 16.85 -11.10 C 13.15 -11.78 C 15.66 -11.78 C 13.15 -13.22 25 1 -1 26 2 -1 27 3 -1 4 18 2 21 5 -2 6 10 1 6 19 2 7 8 2 7 17 1 8 20 1 9 17 1 9 20 2 10 11 1 11 25 1 12 22 1 12 24 1 13 23 1 13 26 1 14 18 1 23 14 -2 15 21 1 15 22 1 16 25 1 16 26 1 18 19 1 19 27 1 22 20 -1 21 24 1 23 27 1 24 26 1 25 27 1', '27 31 H 13.15 -10.78 C:20 15.66 -10.40 C:24 13.15 -14.57 O 11.37 -16.34 O 18.39 -13.01 C:137 10.69 -13.22 C:140 20.41 -6.53 C:109 20.27 -7.91 C:144 18.23 -6.99 C:22 10.69 -11.78 C:23 11.94 -11.08 C:34 17.01 -9.73 C:37 15.66 -13.22 O 14.05 -15.33 O 19.03 -10.64 O 14.37 -11.08 O 19.15 -5.97 C:170 12.32 -15.33 C:130 11.94 -13.92 C:125 18.92 -8.19 C:99 18.11 -11.66 C:73 18.39 -9.45 C:80 14.43 -13.91 C:59 16.85 -11.10 C:68 13.15 -11.78 C:77 15.66 -11.78 C:39 13.15 -13.22 25 1 -1 26 2 -1 27 3 -1 4 18 2 21 5 -2 6 10 1 6 19 2 7 8 2 7 17 1 8 20 1 9 17 1 9 20 2 10 11 1 11 25 1 12 22 1 12 24 1 13 23 1 13 26 1 14 18 1 23 14 -2 15 21 1 15 22 1 16 25 1 16 26 1 18 19 1 19 27 1 22 20 -1 21 24 1 23 27 1 24 26 1 25 27 1', 'C20H24O6', 360.218, 'C', 'ph51_743_1', 2248, '', '', '1', 1, NULL, NULL),
(8489, 'Jamesoniellide I', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[CH3:20][C:9]4=[C:8]([CH2:7][C@H:6]2O[C:18](=O)[C:4]1=[CH:3][CH2:2][CH2:1][C@@H:10](O)[C@@:5]12[CH3:19])[C:17](=O)O[C@H:12]([c:13]3[cH:14][cH:15]o[cH:16]3)[CH2:11]4', 'CC4=C(C[C@H]2OC(=O)C1=CCC[C@@H](O)[C@@]12C)C(=O)O[C@H](c3ccoc3)C4', '[CH3:18][C:149]4=[C:131]([CH2:43][C@H:87]2O[C:170](=O)[C:122]1=[CH:136][CH2:21][CH2:27][C@@H:69](O)[C@@:45]12[CH3:29])[C:169](=O)O[C@H:70]([c:126]3[cH:108][cH:144]o[cH:140]3)[CH2:35]4', '26 29 C:20 16.82 -8.61 C:19 12.04 -11.25 O 10.31 -12.97 O 14.41 -12.75 O 13.29 -7.85 C:3 9.65 -9.93 C:15 21.45 -13.24 C:14 20.51 -12.20 C:16 19.39 -14.16 C:2 9.65 -8.54 C:1 10.87 -7.85 C:11 18.03 -10.60 C:7 14.49 -9.93 O 16.82 -12.75 O 12.91 -11.99 O 20.74 -14.46 C:9 16.82 -9.93 C:18 11.24 -11.99 C:17 15.62 -12.04 C:4 10.87 -10.61 C:8 15.62 -10.63 C:13 19.24 -12.75 C:10 12.04 -8.54 C:12 18.03 -12.04 C:6 13.29 -10.60 C:5 12.04 -9.93 1 17 1 26 2 -1 3 18 2 4 19 2 23 5 -1 6 10 1 6 20 2 7 8 2 7 16 1 8 22 1 9 16 1 9 22 2 10 11 1 11 23 1 12 17 1 12 24 1 13 21 1 25 13 -1 14 19 1 14 24 1 15 18 1 15 25 1 17 21 2 18 20 1 19 21 1 20 26 1 24 22 -1 23 26 1 25 26 1', '26 29 C 16.82 -8.61 C 12.04 -11.25 O 10.31 -12.97 O 14.41 -12.75 O 13.29 -7.85 C 9.65 -9.93 C 21.45 -13.24 C 20.51 -12.20 C 19.39 -14.16 C 9.65 -8.54 C 10.87 -7.85 C 18.03 -10.60 C 14.49 -9.93 O 16.82 -12.75 O 12.91 -11.99 O 20.74 -14.46 C 16.82 -9.93 C 11.24 -11.99 C 15.62 -12.04 C 10.87 -10.61 C 15.62 -10.63 C 19.24 -12.75 C 12.04 -8.54 C 18.03 -12.04 C 13.29 -10.60 C 12.04 -9.93 1 17 1 26 2 -1 3 18 2 4 19 2 23 5 -1 6 10 1 6 20 2 7 8 2 7 16 1 8 22 1 9 16 1 9 22 2 10 11 1 11 23 1 12 17 1 12 24 1 13 21 1 25 13 -1 14 19 1 14 24 1 15 18 1 15 25 1 17 21 2 18 20 1 19 21 1 20 26 1 24 22 -1 23 26 1 25 26 1', '26 29 C:18 16.82 -8.61 C:29 12.04 -11.25 O 10.31 -12.97 O 14.41 -12.75 O 13.29 -7.85 C:136 9.65 -9.93 C:144 21.45 -13.24 C:108 20.51 -12.20 C:140 19.39 -14.16 C:21 9.65 -8.54 C:27 10.87 -7.85 C:35 18.03 -10.60 C:43 14.49 -9.93 O 16.82 -12.75 O 12.91 -11.99 O 20.74 -14.46 C:149 16.82 -9.93 C:170 11.24 -11.99 C:169 15.62 -12.04 C:122 10.87 -10.61 C:131 15.62 -10.63 C:126 19.24 -12.75 C:69 12.04 -8.54 C:70 18.03 -12.04 C:87 13.29 -10.60 C:45 12.04 -9.93 1 17 1 26 2 -1 3 18 2 4 19 2 23 5 -1 6 10 1 6 20 2 7 8 2 7 16 1 8 22 1 9 16 1 9 22 2 10 11 1 11 23 1 12 17 1 12 24 1 13 21 1 25 13 -1 14 19 1 14 24 1 15 18 1 15 25 1 17 21 2 18 20 1 19 21 1 20 26 1 24 22 -1 23 26 1 25 26 1', 'C20H22O6', 358.21, 'C', 'ph51_743_3', 2248, '', '', '1', 1, NULL, NULL),
(8490, 'Jamesoniellide J', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[CH3:18001]O[C:18](=O)[C@@H:4]3[CH2:3][CH2:2][CH2:1][C:10](=[C:9]2[CH2:11][C@@H:12]([c:13]1[cH:14][cH:15]o[cH:16]1)O[C:20]2=O)[C@:5]3([CH3:19])[CH2:6][CH2:7][C@H:8]([CH3:17])O', 'COC(=O)[C@@H]3CCCC(=C2C[C@@H](c1ccoc1)OC2=O)[C@]3(C)CC[C@H](C)O', '[CH3:51]O[C:175](=O)[C@@H:52]3[CH2:22][CH2:22][CH2:25][C:161](=[C:120]2[CH2:37][C@@H:70]([c:125]1[cH:108][cH:144]o[cH:140]1)O[C:171]2=O)[C@:44]3([CH3:24])[CH2:36][CH2:33][C@H:68]([CH3:24])O', '27 29 C:18001 13.31 -15.51 C:17 16.85 -13.41 C:19 13.21 -12.60 O 13.62 -6.83 O 10.83 -14.12 O 18.06 -11.28 C:15 20.12 -9.91 C:14 18.74 -10.17 C:16 19.03 -7.93 C:2 10.83 -9.86 C:1 12.03 -9.16 C:3 10.83 -11.28 C:7 15.70 -11.28 C:6 14.47 -11.96 C:11 15.70 -9.79 O 13.31 -14.08 O 16.01 -7.54 O 20.29 -8.53 C:20 14.63 -7.80 C:18 12.03 -13.38 C:9 14.47 -9.19 C:10 13.21 -9.86 C:13 18.06 -8.94 C:8 16.85 -11.99 C:12 16.68 -8.77 C:4 12.03 -11.97 C:5 13.21 -11.28 1 16 1 2 24 1 27 3 -1 4 19 2 5 20 2 24 6 -1 7 8 2 7 18 1 8 23 1 9 18 1 9 23 2 10 11 1 10 12 1 11 22 1 12 26 1 13 14 1 13 24 1 14 27 1 15 21 1 15 25 1 16 20 1 17 19 1 17 25 1 19 21 1 26 20 -2 21 22 2 22 27 1 25 23 -2 26 27 1', '27 29 C 13.31 -15.51 C 16.85 -13.41 C 13.21 -12.60 O 13.62 -6.83 O 10.83 -14.12 O 18.06 -11.28 C 20.12 -9.91 C 18.74 -10.17 C 19.03 -7.93 C 10.83 -9.86 C 12.03 -9.16 C 10.83 -11.28 C 15.70 -11.28 C 14.47 -11.96 C 15.70 -9.79 O 13.31 -14.08 O 16.01 -7.54 O 20.29 -8.53 C 14.63 -7.80 C 12.03 -13.38 C 14.47 -9.19 C 13.21 -9.86 C 18.06 -8.94 C 16.85 -11.99 C 16.68 -8.77 C 12.03 -11.97 C 13.21 -11.28 1 16 1 2 24 1 27 3 -1 4 19 2 5 20 2 24 6 -1 7 8 2 7 18 1 8 23 1 9 18 1 9 23 2 10 11 1 10 12 1 11 22 1 12 26 1 13 14 1 13 24 1 14 27 1 15 21 1 15 25 1 16 20 1 17 19 1 17 25 1 19 21 1 26 20 -2 21 22 2 22 27 1 25 23 -2 26 27 1', '27 29 C:51 13.31 -15.51 C:24 16.85 -13.41 C:24 13.21 -12.60 O 13.62 -6.83 O 10.83 -14.12 O 18.06 -11.28 C:144 20.12 -9.91 C:108 18.74 -10.17 C:140 19.03 -7.93 C:22 10.83 -9.86 C:25 12.03 -9.16 C:22 10.83 -11.28 C:33 15.70 -11.28 C:36 14.47 -11.96 C:37 15.70 -9.79 O 13.31 -14.08 O 16.01 -7.54 O 20.29 -8.53 C:171 14.63 -7.80 C:175 12.03 -13.38 C:120 14.47 -9.19 C:161 13.21 -9.86 C:125 18.06 -8.94 C:68 16.85 -11.99 C:70 16.68 -8.77 C:52 12.03 -11.97 C:44 13.21 -11.28 1 16 1 2 24 1 27 3 -1 4 19 2 5 20 2 24 6 -1 7 8 2 7 18 1 8 23 1 9 18 1 9 23 2 10 11 1 10 12 1 11 22 1 12 26 1 13 14 1 13 24 1 14 27 1 15 21 1 15 25 1 16 20 1 17 19 1 17 25 1 19 21 1 26 20 -2 21 22 2 22 27 1 25 23 -2 26 27 1', 'C21H28O6', 376.221, 'C', 'ph51_743_5', 2248, '', '', '1', 1, NULL, NULL),
(8491, 'Obtusal A', '', 'Terpenoids', 'Monoterpenoids', 'Dimethyloctanes', '[CH3:109][C:107]([CH:108]=O)=[CH:106][CH2:105][CH2:104][C@@H:103]([CH3:110])[CH2:102][CH2:101]O[C:1](=O)[CH2:2][C@H:3]([CH3:10])[CH2:4][CH2:5][CH:6]=[C:7]([CH3:9])[CH:8]=O', 'CC(C=O)=CCC[C@@H](C)CCOC(=O)C[C@H](C)CCC=C(C)C=O', '[CH3:9][C:140]([CH:195]=O)=[CH:154][CH2:26][CH2:35][C@@H:30]([CH3:19])[CH2:35][CH2:63]O[C:173](=O)[CH2:42][C@H:30]([CH3:20])[CH2:35][CH2:26][CH:154]=[C:139]([CH3:9])[CH:195]=O', '24 23 C:109 20.42 -9.40 C:9 10.73 -13.61 C:110 22.82 -13.61 C:10 15.58 -13.61 O 20.42 -6.59 O 8.29 -15.02 O 17.99 -13.61 C:108 21.61 -7.29 C:8 9.50 -15.72 C:106 22.82 -9.40 C:6 11.94 -15.72 C:105 22.82 -10.80 C:5 13.15 -15.02 C:101 20.42 -15.02 C:104 21.61 -11.50 C:4 14.36 -15.72 C:102 20.42 -13.61 C:2 16.79 -15.72 O 19.21 -15.72 C:107 21.61 -8.69 C:7 10.73 -15.02 C:1 17.99 -15.02 C:103 21.61 -12.90 C:3 15.58 -15.02 1 20 1 2 21 1 23 3 -1 24 4 -1 5 8 2 6 9 2 7 22 2 8 20 1 9 21 1 10 12 1 10 20 2 11 13 1 11 21 2 12 15 1 13 16 1 14 17 1 14 19 1 15 23 1 16 24 1 17 23 1 18 22 1 18 24 1 19 22 1', '24 23 C 20.42 -9.40 C 10.73 -13.61 C 22.82 -13.61 C 15.58 -13.61 O 20.42 -6.59 O 8.29 -15.02 O 17.99 -13.61 C 21.61 -7.29 C 9.50 -15.72 C 22.82 -9.40 C 11.94 -15.72 C 22.82 -10.80 C 13.15 -15.02 C 20.42 -15.02 C 21.61 -11.50 C 14.36 -15.72 C 20.42 -13.61 C 16.79 -15.72 O 19.21 -15.72 C 21.61 -8.69 C 10.73 -15.02 C 17.99 -15.02 C 21.61 -12.90 C 15.58 -15.02 1 20 1 2 21 1 23 3 -1 24 4 -1 5 8 2 6 9 2 7 22 2 8 20 1 9 21 1 10 12 1 10 20 2 11 13 1 11 21 2 12 15 1 13 16 1 14 17 1 14 19 1 15 23 1 16 24 1 17 23 1 18 22 1 18 24 1 19 22 1', '24 23 C:9 20.42 -9.40 C:9 10.73 -13.61 C:19 22.82 -13.61 C:20 15.58 -13.61 O 20.42 -6.59 O 8.29 -15.02 O 17.99 -13.61 C:195 21.61 -7.29 C:195 9.50 -15.72 C:154 22.82 -9.40 C:154 11.94 -15.72 C:26 22.82 -10.80 C:26 13.15 -15.02 C:63 20.42 -15.02 C:35 21.61 -11.50 C:35 14.36 -15.72 C:35 20.42 -13.61 C:42 16.79 -15.72 O 19.21 -15.72 C:140 21.61 -8.69 C:139 10.73 -15.02 C:173 17.99 -15.02 C:30 21.61 -12.90 C:30 15.58 -15.02 1 20 1 2 21 1 23 3 -1 24 4 -1 5 8 2 6 9 2 7 22 2 8 20 1 9 21 1 10 12 1 10 20 2 11 13 1 11 21 2 12 15 1 13 16 1 14 17 1 14 19 1 15 23 1 16 24 1 17 23 1 18 22 1 18 24 1 19 22 1', 'C20H32O4', 336.212, 'C', 'hca02_2657_1', 1219, '', '', '1', 1, NULL, NULL),
(8492, 'Obtusal B', '', 'Terpenoids', 'Monoterpenoids', 'Dimethyloctanes', '[CH3:9][C:7]([CH:8]=O)=[CH:6][CH2:5][CH2:4][C@@H:3]([CH3:10])[CH2:2][C:1](=O)O[C@@H:102]1[CH2:103][C@H:104]2[CH2:105][CH2:106][C@@:101]1([CH3:110])[C:107]2([CH3:108])[CH3:109]', 'CC(C=O)=CCC[C@@H](C)CC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C', '[CH3:9][C:140]([CH:195]=O)=[CH:154][CH2:27][CH2:35][C@@H:30]([CH3:20])[CH2:42][C:173](=O)O[C@@H:80]1[CH2:37][C@H:45]2[CH2:28][CH2:27][C@@:49]1([CH3:14])[C:48]2([CH3:19])[CH3:20]', '23 24 C:9 10.36 -9.75 C:10 15.17 -9.75 C:108 23.18 -10.05 C:109 23.18 -11.05 C:110 21.16 -13.22 O 7.95 -11.14 O 17.55 -9.75 C:8 9.14 -11.83 C:6 11.55 -11.83 C:5 12.76 -11.14 C:4 13.96 -11.83 C:105 22.36 -9.76 C:106 22.36 -11.14 C:2 16.37 -11.83 C:103 19.97 -9.76 O 18.77 -11.83 C:7 10.36 -11.14 C:1 17.55 -11.14 C:3 15.17 -11.14 C:104 21.17 -9.06 C:102 19.97 -11.14 C:107 21.89 -10.54 C:101 21.16 -11.83 1 17 1 19 2 -1 3 22 1 4 22 1 5 23 1 6 8 2 7 18 2 8 17 1 9 10 1 9 17 2 10 11 1 11 19 1 12 13 1 12 20 1 13 23 1 14 18 1 14 19 1 15 20 1 15 21 1 16 18 1 21 16 -2 20 22 -1 21 23 1 23 22 -1', '23 24 C 10.36 -9.75 C 15.17 -9.75 C 23.18 -10.05 C 23.18 -11.05 C 21.16 -13.22 O 7.95 -11.14 O 17.55 -9.75 C 9.14 -11.83 C 11.55 -11.83 C 12.76 -11.14 C 13.96 -11.83 C 22.36 -9.76 C 22.36 -11.14 C 16.37 -11.83 C 19.97 -9.76 O 18.77 -11.83 C 10.36 -11.14 C 17.55 -11.14 C 15.17 -11.14 C 21.17 -9.06 C 19.97 -11.14 C 21.89 -10.54 C 21.16 -11.83 1 17 1 19 2 -1 3 22 1 4 22 1 5 23 1 6 8 2 7 18 2 8 17 1 9 10 1 9 17 2 10 11 1 11 19 1 12 13 1 12 20 1 13 23 1 14 18 1 14 19 1 15 20 1 15 21 1 16 18 1 21 16 -2 20 22 -1 21 23 1 23 22 -1', '23 24 C:9 10.36 -9.75 C:20 15.17 -9.75 C:19 23.18 -10.05 C:20 23.18 -11.05 C:14 21.16 -13.22 O 7.95 -11.14 O 17.55 -9.75 C:195 9.14 -11.83 C:154 11.55 -11.83 C:27 12.76 -11.14 C:35 13.96 -11.83 C:28 22.36 -9.76 C:27 22.36 -11.14 C:42 16.37 -11.83 C:37 19.97 -9.76 O 18.77 -11.83 C:140 10.36 -11.14 C:173 17.55 -11.14 C:30 15.17 -11.14 C:45 21.17 -9.06 C:80 19.97 -11.14 C:48 21.89 -10.54 C:49 21.16 -11.83 1 17 1 19 2 -1 3 22 1 4 22 1 5 23 1 6 8 2 7 18 2 8 17 1 9 10 1 9 17 2 10 11 1 11 19 1 12 13 1 12 20 1 13 23 1 14 18 1 14 19 1 15 20 1 15 21 1 16 18 1 21 16 -2 20 22 -1 21 23 1 23 22 -1', 'C20H32O3', 320.212, 'C', 'hca02_2657_2', 1219, '', '', '1', 1, NULL, NULL),
(8493, 'Obtusanol A', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@@:105]56[CH2:106][C:107](=O)[c:108]4[cH:114][c:113]([CH:115]([CH3:116])[CH3:117])[c:112](OO[C@H:7]3[CH2:6][C@@:5]1([H])[C@:4]([CH3:19])([CH3:18])[CH2:3][CH2:2][CH2:1][C@:10]1([CH3:20])[c:9]2[cH:11][c:12](O)[c:13]([CH:15]([CH3:17])[CH3:16])[cH:14][c:8]23)[cH:111][c:109]4[C@@:110]5([CH3:120])[CH2:101][CH2:102][CH2:103][C@:104]6([CH3:118])[CH3:119]', '[H][C@@]56CC(=O)c4cc(C(C)C)c(OO[C@H]3C[C@@]1([H])[C@](C)(C)CCC[C@]1(C)c2cc(O)c(C(C)C)cc23)cc4[C@@]5(C)CCC[C@]6(C)C', '[H][C@@:50]56[CH2:36][C:199](=O)[c:125]4[cH:126][c:136]([CH:28]([CH3:23])[CH3:23])[c:159](OO[C@H:103]3[CH2:34][C@@:47]1([H])[C@:33]([CH3:23])([CH3:34])[CH2:43][CH2:19][CH2:41][C@:41]1([CH3:23])[c:146]2[cH:114][c:149](O)[c:133]([CH:27]([CH3:22])[CH3:22])[cH:121][c:143]23)[cH:108][c:156]4[C@@:38]5([CH3:23])[CH2:38][CH2:19][CH2:41][C@:35]6([CH3:33])[CH3:21]', '46 51 H 14.40 -17.99 H 13.09 -10.20 C:17 19.29 -5.70 C:16 18.04 -3.57 C:116 19.29 -11.36 C:117 20.50 -13.48 C:118 14.17 -18.72 C:119 12.16 -18.72 C:19 10.81 -10.94 C:18 12.83 -11.04 C:120 14.40 -14.19 C:20 13.09 -6.41 O 18.04 -17.71 O 15.61 -3.62 C:11 14.34 -5.70 C:111 15.61 -13.48 C:114 18.04 -14.90 C:14 16.83 -7.14 C:102 11.94 -15.60 C:2 10.62 -7.86 C:103 11.94 -17.01 C:3 10.62 -9.28 C:101 13.16 -14.90 C:1 11.84 -7.14 C:106 15.61 -17.71 C:6 14.34 -9.99 O 16.83 -11.36 O 16.83 -9.99 C:107 16.83 -17.01 C:12 15.61 -5.02 C:112 16.83 -12.77 C:108 16.83 -15.60 C:13 16.83 -5.70 C:113 18.04 -13.48 C:8 15.61 -7.86 C:109 15.61 -14.90 C:9 14.34 -7.14 C:15 18.04 -5.02 C:115 19.29 -12.77 C:7 15.61 -9.28 C:104 13.16 -17.71 C:4 11.84 -9.99 C:105 14.40 -17.01 C:5 13.09 -9.28 C:110 14.40 -15.60 C:10 13.09 -7.86 43 1 -2 44 2 -2 3 38 1 4 38 1 5 39 1 6 39 1 41 7 -2 41 8 -1 42 9 -1 42 10 -2 45 11 -1 46 12 -1 13 29 2 14 30 1 15 30 2 15 37 1 16 31 2 16 36 1 17 32 1 17 34 2 18 33 2 18 35 1 19 21 1 19 23 1 20 22 1 20 24 1 21 41 1 22 42 1 23 45 1 24 46 1 25 29 1 25 43 1 26 40 1 26 44 1 27 28 1 27 31 1 40 28 -1 29 32 1 30 33 1 31 34 1 32 36 2 33 38 1 34 39 1 35 37 2 35 40 1 36 45 1 37 46 1 41 43 1 42 44 1 43 45 1 44 46 1', '46 51 H 14.40 -17.99 H 13.09 -10.20 C 19.29 -5.70 C 18.04 -3.57 C 19.29 -11.36 C 20.50 -13.48 C 14.17 -18.72 C 12.16 -18.72 C 10.81 -10.94 C 12.83 -11.04 C 14.40 -14.19 C 13.09 -6.41 O 18.04 -17.71 O 15.61 -3.62 C 14.34 -5.70 C 15.61 -13.48 C 18.04 -14.90 C 16.83 -7.14 C 11.94 -15.60 C 10.62 -7.86 C 11.94 -17.01 C 10.62 -9.28 C 13.16 -14.90 C 11.84 -7.14 C 15.61 -17.71 C 14.34 -9.99 O 16.83 -11.36 O 16.83 -9.99 C 16.83 -17.01 C 15.61 -5.02 C 16.83 -12.77 C 16.83 -15.60 C 16.83 -5.70 C 18.04 -13.48 C 15.61 -7.86 C 15.61 -14.90 C 14.34 -7.14 C 18.04 -5.02 C 19.29 -12.77 C 15.61 -9.28 C 13.16 -17.71 C 11.84 -9.99 C 14.40 -17.01 C 13.09 -9.28 C 14.40 -15.60 C 13.09 -7.86 43 1 -2 44 2 -2 3 38 1 4 38 1 5 39 1 6 39 1 41 7 -2 41 8 -1 42 9 -1 42 10 -2 45 11 -1 46 12 -1 13 29 2 14 30 1 15 30 2 15 37 1 16 31 2 16 36 1 17 32 1 17 34 2 18 33 2 18 35 1 19 21 1 19 23 1 20 22 1 20 24 1 21 41 1 22 42 1 23 45 1 24 46 1 25 29 1 25 43 1 26 40 1 26 44 1 27 28 1 27 31 1 40 28 -1 29 32 1 30 33 1 31 34 1 32 36 2 33 38 1 34 39 1 35 37 2 35 40 1 36 45 1 37 46 1 41 43 1 42 44 1 43 45 1 44 46 1', '46 51 H 14.40 -17.99 H 13.09 -10.20 C:22 19.29 -5.70 C:22 18.04 -3.57 C:23 19.29 -11.36 C:23 20.50 -13.48 C:33 14.17 -18.72 C:21 12.16 -18.72 C:23 10.81 -10.94 C:34 12.83 -11.04 C:23 14.40 -14.19 C:23 13.09 -6.41 O 18.04 -17.71 O 15.61 -3.62 C:114 14.34 -5.70 C:108 15.61 -13.48 C:126 18.04 -14.90 C:121 16.83 -7.14 C:19 11.94 -15.60 C:19 10.62 -7.86 C:41 11.94 -17.01 C:43 10.62 -9.28 C:38 13.16 -14.90 C:41 11.84 -7.14 C:36 15.61 -17.71 C:34 14.34 -9.99 O 16.83 -11.36 O 16.83 -9.99 C:199 16.83 -17.01 C:149 15.61 -5.02 C:159 16.83 -12.77 C:125 16.83 -15.60 C:133 16.83 -5.70 C:136 18.04 -13.48 C:143 15.61 -7.86 C:156 15.61 -14.90 C:146 14.34 -7.14 C:27 18.04 -5.02 C:28 19.29 -12.77 C:103 15.61 -9.28 C:35 13.16 -17.71 C:33 11.84 -9.99 C:50 14.40 -17.01 C:47 13.09 -9.28 C:38 14.40 -15.60 C:41 13.09 -7.86 43 1 -2 44 2 -2 3 38 1 4 38 1 5 39 1 6 39 1 41 7 -2 41 8 -1 42 9 -1 42 10 -2 45 11 -1 46 12 -1 13 29 2 14 30 1 15 30 2 15 37 1 16 31 2 16 36 1 17 32 1 17 34 2 18 33 2 18 35 1 19 21 1 19 23 1 20 22 1 20 24 1 21 41 1 22 42 1 23 45 1 24 46 1 25 29 1 25 43 1 26 40 1 26 44 1 27 28 1 27 31 1 40 28 -1 29 32 1 30 33 1 31 34 1 32 36 2 33 38 1 34 39 1 35 37 2 35 40 1 36 45 1 37 46 1 41 43 1 42 44 1 43 45 1 44 46 1', 'C40H56O4', 600.441, 'C', 'hca02_2657_3', 1219, '', '', '1', 1, NULL, NULL),
(8494, 'Obtusanol B', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@@:5]56[CH2:6][C@H:7](OO[c:112]1[cH:111][c:109]3[c:108]([cH:114][c:113]1[CH:115]([CH3:117])[CH3:116])[C:107](=O)[C:106](O)=[C:105]2[C@:104]([CH3:119])([CH3:118])[CH2:103][CH2:102][CH2:101][C@@:110]23[CH3:120])[c:8]4[cH:14][c:13]([CH:15]([CH3:16])[CH3:17])[c:12](O)[cH:11][c:9]4[C@@:10]5([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]6([CH3:18])[CH3:19]', '[H][C@@]56C[C@H](OOc1cc3c(cc1C(C)C)C(=O)C(O)=C2[C@](C)(C)CCC[C@@]23C)c4cc(C(C)C)c(O)cc4[C@@]5(C)CCC[C@]6(C)C', '[H][C@@:47]56[CH2:34][C@H:102](OO[c:159]1[cH:110][c:154]3[c:121]([cH:125][c:137]1[CH:27]([CH3:23])[CH3:23])[C:180](=O)[C:144](O)=[C:141]2[C@:36]([CH3:28])([CH3:28])[CH2:38][CH2:18][CH2:34][C@@:41]23[CH3:35])[c:143]4[cH:121][c:133]([CH:27]([CH3:22])[CH3:22])[c:149](O)[cH:114][c:146]4[C@@:41]5([CH3:23])[CH2:41][CH2:19][CH2:42][C@:38]6([CH3:34])[CH3:23]', '46 51 H 13.12 -10.03 C:16 18.05 -3.44 C:17 19.29 -5.55 C:117 20.49 -13.29 C:116 19.29 -11.18 C:119 12.20 -18.50 C:118 14.20 -18.50 C:18 12.87 -10.86 C:19 10.86 -10.76 C:120 14.43 -13.99 C:20 13.12 -6.26 O 18.05 -17.49 O 15.63 -18.89 O 15.63 -3.49 C:11 14.37 -5.55 C:114 18.05 -14.70 C:111 15.63 -13.29 C:14 16.84 -6.99 C:102 11.98 -15.40 C:2 10.67 -7.70 C:103 11.98 -16.80 C:3 10.67 -9.11 C:101 13.19 -14.70 C:1 11.88 -6.99 C:6 14.37 -9.82 O 16.84 -11.18 O 16.84 -9.82 C:107 16.84 -16.80 C:106 15.63 -17.49 C:105 14.43 -16.80 C:12 15.63 -4.88 C:112 16.84 -12.58 C:108 16.84 -15.40 C:13 16.84 -5.55 C:113 18.05 -13.29 C:8 15.63 -7.70 C:109 15.63 -14.70 C:9 14.37 -6.99 C:15 18.05 -4.88 C:115 19.29 -12.58 C:7 15.63 -9.11 C:104 13.19 -17.49 C:4 11.88 -9.82 C:110 14.43 -15.40 C:5 13.12 -9.11 C:10 13.12 -7.70 45 1 -2 2 39 1 3 39 1 4 40 1 5 40 1 42 6 -1 42 7 -2 43 8 -2 43 9 -1 44 10 -1 46 11 -1 12 28 2 13 29 1 14 31 1 15 31 2 15 38 1 16 33 1 16 35 2 17 32 2 17 37 1 18 34 2 18 36 1 19 21 1 19 23 1 20 22 1 20 24 1 21 42 1 22 43 1 23 44 1 24 46 1 25 41 1 25 45 1 26 27 1 26 32 1 41 27 -1 28 29 1 28 33 1 29 30 2 30 42 1 30 44 1 31 34 1 32 35 1 33 37 2 34 39 1 35 40 1 36 38 2 36 41 1 37 44 1 38 46 1 43 45 1 45 46 1', '46 51 H 13.12 -10.03 C 18.05 -3.44 C 19.29 -5.55 C 20.49 -13.29 C 19.29 -11.18 C 12.20 -18.50 C 14.20 -18.50 C 12.87 -10.86 C 10.86 -10.76 C 14.43 -13.99 C 13.12 -6.26 O 18.05 -17.49 O 15.63 -18.89 O 15.63 -3.49 C 14.37 -5.55 C 18.05 -14.70 C 15.63 -13.29 C 16.84 -6.99 C 11.98 -15.40 C 10.67 -7.70 C 11.98 -16.80 C 10.67 -9.11 C 13.19 -14.70 C 11.88 -6.99 C 14.37 -9.82 O 16.84 -11.18 O 16.84 -9.82 C 16.84 -16.80 C 15.63 -17.49 C 14.43 -16.80 C 15.63 -4.88 C 16.84 -12.58 C 16.84 -15.40 C 16.84 -5.55 C 18.05 -13.29 C 15.63 -7.70 C 15.63 -14.70 C 14.37 -6.99 C 18.05 -4.88 C 19.29 -12.58 C 15.63 -9.11 C 13.19 -17.49 C 11.88 -9.82 C 14.43 -15.40 C 13.12 -9.11 C 13.12 -7.70 45 1 -2 2 39 1 3 39 1 4 40 1 5 40 1 42 6 -1 42 7 -2 43 8 -2 43 9 -1 44 10 -1 46 11 -1 12 28 2 13 29 1 14 31 1 15 31 2 15 38 1 16 33 1 16 35 2 17 32 2 17 37 1 18 34 2 18 36 1 19 21 1 19 23 1 20 22 1 20 24 1 21 42 1 22 43 1 23 44 1 24 46 1 25 41 1 25 45 1 26 27 1 26 32 1 41 27 -1 28 29 1 28 33 1 29 30 2 30 42 1 30 44 1 31 34 1 32 35 1 33 37 2 34 39 1 35 40 1 36 38 2 36 41 1 37 44 1 38 46 1 43 45 1 45 46 1', '46 51 H 13.12 -10.03 C:22 18.05 -3.44 C:22 19.29 -5.55 C:23 20.49 -13.29 C:23 19.29 -11.18 C:28 12.20 -18.50 C:28 14.20 -18.50 C:34 12.87 -10.86 C:23 10.86 -10.76 C:35 14.43 -13.99 C:23 13.12 -6.26 O 18.05 -17.49 O 15.63 -18.89 O 15.63 -3.49 C:114 14.37 -5.55 C:125 18.05 -14.70 C:110 15.63 -13.29 C:121 16.84 -6.99 C:18 11.98 -15.40 C:19 10.67 -7.70 C:38 11.98 -16.80 C:42 10.67 -9.11 C:34 13.19 -14.70 C:41 11.88 -6.99 C:34 14.37 -9.82 O 16.84 -11.18 O 16.84 -9.82 C:180 16.84 -16.80 C:144 15.63 -17.49 C:141 14.43 -16.80 C:149 15.63 -4.88 C:159 16.84 -12.58 C:121 16.84 -15.40 C:133 16.84 -5.55 C:137 18.05 -13.29 C:143 15.63 -7.70 C:154 15.63 -14.70 C:146 14.37 -6.99 C:27 18.05 -4.88 C:27 19.29 -12.58 C:102 15.63 -9.11 C:36 13.19 -17.49 C:38 11.88 -9.82 C:41 14.43 -15.40 C:47 13.12 -9.11 C:41 13.12 -7.70 45 1 -2 2 39 1 3 39 1 4 40 1 5 40 1 42 6 -1 42 7 -2 43 8 -2 43 9 -1 44 10 -1 46 11 -1 12 28 2 13 29 1 14 31 1 15 31 2 15 38 1 16 33 1 16 35 2 17 32 2 17 37 1 18 34 2 18 36 1 19 21 1 19 23 1 20 22 1 20 24 1 21 42 1 22 43 1 23 44 1 24 46 1 25 41 1 25 45 1 26 27 1 26 32 1 41 27 -1 28 29 1 28 33 1 29 30 2 30 42 1 30 44 1 31 34 1 32 35 1 33 37 2 34 39 1 35 40 1 36 38 2 36 41 1 37 44 1 38 46 1 43 45 1 45 46 1', 'C40H54O5', 614.433, 'C', 'hca02_2657_4', 1219, '', '', '1', 1, NULL, NULL),
(8495, '6,12,14-Trihydroxy-9a-(2-oxopropyl)abieta-5,8(14),12-triene-7,11-dione', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[CH3:23][C:22](=O)[CH2:21][C@:9]13[C:11](=O)[C:12](O)=[C:13]([CH:15]([CH3:17])[CH3:16])[C:14](O)=[C:8]1[C:7](=O)[C:6](O)=[C:5]2[C@:4]([CH3:19])([CH3:18])[CH2:3][CH2:2][CH2:1][C@@:10]23[CH3:20]', 'CC(=O)C[C@]13C(=O)C(O)=C(C(C)C)C(O)=C1C(=O)C(O)=C2[C@](C)(C)CCC[C@@]23C', '[CH3:30][C:205](=O)[CH2:24][C@:54]13[C:196](=O)[C:153](O)=[C:128]([CH:25]([CH3:19])[CH3:20])[C:172](O)=[C:106]1[C:179](=O)[C:143](O)=[C:140]2[C@:36]([CH3:27])([CH3:30])[CH2:41][CH2:18][CH2:31][C@@:46]23[CH3:53]', '29 31 C:23 11.30 -10.12 C:17 19.80 -9.40 C:16 18.56 -7.32 C:19 11.49 -14.60 C:18 13.47 -14.70 C:20 12.51 -12.23 O 12.51 -8.05 O 17.35 -13.64 O 13.72 -8.67 O 16.16 -7.36 O 14.94 -15.02 O 18.56 -11.52 C:2 11.30 -11.54 C:3 11.30 -12.95 C:1 12.51 -10.82 C:21 13.72 -10.14 C:22 12.51 -9.43 C:7 16.16 -12.95 C:11 14.94 -9.40 C:12 16.16 -8.74 C:6 14.94 -13.64 C:14 17.35 -10.82 C:13 17.35 -9.40 C:8 16.16 -11.54 C:5 13.72 -12.95 C:15 18.56 -8.74 C:4 12.51 -13.64 C:10 13.72 -11.54 C:9 14.94 -10.82 1 17 1 2 26 1 3 26 1 27 4 -1 27 5 -2 28 6 -1 7 17 2 8 18 2 9 19 2 10 20 1 11 21 1 12 22 1 13 14 1 13 15 1 14 27 1 15 28 1 16 17 1 29 16 -2 18 21 1 18 24 1 19 20 1 19 29 1 20 23 2 21 25 2 22 23 1 22 24 2 23 26 1 24 29 1 25 27 1 25 28 1 28 29 1', '29 31 C 11.30 -10.12 C 19.80 -9.40 C 18.56 -7.32 C 11.49 -14.60 C 13.47 -14.70 C 12.51 -12.23 O 12.51 -8.05 O 17.35 -13.64 O 13.72 -8.67 O 16.16 -7.36 O 14.94 -15.02 O 18.56 -11.52 C 11.30 -11.54 C 11.30 -12.95 C 12.51 -10.82 C 13.72 -10.14 C 12.51 -9.43 C 16.16 -12.95 C 14.94 -9.40 C 16.16 -8.74 C 14.94 -13.64 C 17.35 -10.82 C 17.35 -9.40 C 16.16 -11.54 C 13.72 -12.95 C 18.56 -8.74 C 12.51 -13.64 C 13.72 -11.54 C 14.94 -10.82 1 17 1 2 26 1 3 26 1 27 4 -1 27 5 -2 28 6 -1 7 17 2 8 18 2 9 19 2 10 20 1 11 21 1 12 22 1 13 14 1 13 15 1 14 27 1 15 28 1 16 17 1 29 16 -2 18 21 1 18 24 1 19 20 1 19 29 1 20 23 2 21 25 2 22 23 1 22 24 2 23 26 1 24 29 1 25 27 1 25 28 1 28 29 1', '29 31 C:30 11.30 -10.12 C:19 19.80 -9.40 C:20 18.56 -7.32 C:27 11.49 -14.60 C:30 13.47 -14.70 C:53 12.51 -12.23 O 12.51 -8.05 O 17.35 -13.64 O 13.72 -8.67 O 16.16 -7.36 O 14.94 -15.02 O 18.56 -11.52 C:18 11.30 -11.54 C:41 11.30 -12.95 C:31 12.51 -10.82 C:24 13.72 -10.14 C:205 12.51 -9.43 C:179 16.16 -12.95 C:196 14.94 -9.40 C:153 16.16 -8.74 C:143 14.94 -13.64 C:172 17.35 -10.82 C:128 17.35 -9.40 C:106 16.16 -11.54 C:140 13.72 -12.95 C:25 18.56 -8.74 C:36 12.51 -13.64 C:46 13.72 -11.54 C:54 14.94 -10.82 1 17 1 2 26 1 3 26 1 27 4 -1 27 5 -2 28 6 -1 7 17 2 8 18 2 9 19 2 10 20 1 11 21 1 12 22 1 13 14 1 13 15 1 14 27 1 15 28 1 16 17 1 29 16 -2 18 21 1 18 24 1 19 20 1 19 29 1 20 23 2 21 25 2 22 23 1 22 24 2 23 26 1 24 29 1 25 27 1 25 28 1 28 29 1', 'C23H30O6', 402.242, 'C', 'np05_1408_1', 711, '', '', '1', 1, NULL, NULL),
(8496, '(12R,13S,14S,15R)-14,16-Epoxy-12a-hydroxy-12b,14b-(2-oxopropan-1,3-diyl)-20-nor-abieta-5(10),6,8-tri', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@@:13]12[C@@H:15]([CH3:17])[CH2:16]O[C@@:14]15[CH2:23][C:21](=O)[CH2:20][C@:12]2(O)[C:11](=O)[c:9]4[c:10]3[CH2:1][CH2:2][CH2:3][C@@:4]([CH3:19])([CH3:18])[c:5]3[cH:6][cH:7][c:8]45', '[H][C@@]12[C@@H](C)CO[C@@]15CC(=O)C[C@]2(O)C(=O)c4c3CCC[C@@](C)(C)c3ccc45', '[H][C@@:62]12[C@@H:34]([CH3:19])[CH2:75]O[C@@:82]15[CH2:55][C:205](=O)[CH2:53][C@:76]2(O)[C:199](=O)[c:125]4[c:140]3[CH2:30][CH2:19][CH2:38][C@@:34]([CH3:32])([CH3:32])[c:148]3[cH:135][cH:124][c:145]45', '27 31 H 18.43 -9.95 C:17 19.27 -7.71 C:19 11.63 -14.64 C:18 13.62 -14.74 O 18.59 -7.56 O 13.92 -8.68 O 15.58 -7.56 C:6 15.10 -13.67 C:7 16.29 -12.98 C:2 11.44 -11.57 C:1 12.65 -10.84 C:3 11.44 -12.98 C:16 19.66 -10.13 C:20 16.98 -7.56 C:23 16.37 -10.03 O 18.83 -11.26 C:21 17.75 -8.48 C:11 15.10 -9.44 C:10 13.87 -11.57 C:5 13.87 -12.98 C:8 16.29 -11.57 C:9 15.10 -10.84 C:15 18.83 -9.01 C:4 12.65 -13.67 C:12 16.29 -8.76 C:13 17.51 -9.44 C:14 17.51 -10.84 26 1 -1 23 2 -1 24 3 -1 24 4 -2 5 17 2 6 18 2 25 7 -2 8 9 2 8 20 1 9 21 1 10 11 1 10 12 1 11 19 1 12 24 1 13 16 1 13 23 1 14 17 1 14 25 1 15 17 1 27 15 -1 16 27 1 18 22 1 18 25 1 19 20 2 19 22 1 20 24 1 21 22 2 21 27 1 23 26 1 25 26 1 26 27 1', '27 31 H 18.43 -9.95 C 19.27 -7.71 C 11.63 -14.64 C 13.62 -14.74 O 18.59 -7.56 O 13.92 -8.68 O 15.58 -7.56 C 15.10 -13.67 C 16.29 -12.98 C 11.44 -11.57 C 12.65 -10.84 C 11.44 -12.98 C 19.66 -10.13 C 16.98 -7.56 C 16.37 -10.03 O 18.83 -11.26 C 17.75 -8.48 C 15.10 -9.44 C 13.87 -11.57 C 13.87 -12.98 C 16.29 -11.57 C 15.10 -10.84 C 18.83 -9.01 C 12.65 -13.67 C 16.29 -8.76 C 17.51 -9.44 C 17.51 -10.84 26 1 -1 23 2 -1 24 3 -1 24 4 -2 5 17 2 6 18 2 25 7 -2 8 9 2 8 20 1 9 21 1 10 11 1 10 12 1 11 19 1 12 24 1 13 16 1 13 23 1 14 17 1 14 25 1 15 17 1 27 15 -1 16 27 1 18 22 1 18 25 1 19 20 2 19 22 1 20 24 1 21 22 2 21 27 1 23 26 1 25 26 1 26 27 1', '27 31 H 18.43 -9.95 C:19 19.27 -7.71 C:32 11.63 -14.64 C:32 13.62 -14.74 O 18.59 -7.56 O 13.92 -8.68 O 15.58 -7.56 C:135 15.10 -13.67 C:124 16.29 -12.98 C:19 11.44 -11.57 C:30 12.65 -10.84 C:38 11.44 -12.98 C:75 19.66 -10.13 C:53 16.98 -7.56 C:55 16.37 -10.03 O 18.83 -11.26 C:205 17.75 -8.48 C:199 15.10 -9.44 C:140 13.87 -11.57 C:148 13.87 -12.98 C:145 16.29 -11.57 C:125 15.10 -10.84 C:34 18.83 -9.01 C:34 12.65 -13.67 C:76 16.29 -8.76 C:62 17.51 -9.44 C:82 17.51 -10.84 26 1 -1 23 2 -1 24 3 -1 24 4 -2 5 17 2 6 18 2 25 7 -2 8 9 2 8 20 1 9 21 1 10 11 1 10 12 1 11 19 1 12 24 1 13 16 1 13 23 1 14 17 1 14 25 1 15 17 1 27 15 -1 16 27 1 18 22 1 18 25 1 19 20 2 19 22 1 20 24 1 21 22 2 21 27 1 23 26 1 25 26 1 26 27 1', 'C22H26O4', 354.241, 'C', 'np05_1408_2', 711, '', '', '1', 1, NULL, NULL),
(8497, 'Polystachyne A', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:7]56[CH2:6][C@@:5]12[CH2:19]O[C:18](=O)[C@:4]1([H])[CH2:3][CH:2]=[CH:1][C@@:10]2([H])[C@@:9]4([CH2:11][C@H:12]([c:13]3[cH:14][cH:15]o[cH:16]3)O[C@@:20]4([H])O5)[C@@H:8]6[CH3:17]', '[H][C@]56C[C@@]12COC(=O)[C@]1([H])CC=C[C@@]2([H])[C@@]4(C[C@H](c3ccoc3)O[C@@]4([H])O5)[C@@H]6C', '[H][C@:87]56[CH2:30][C@@:42]12[CH2:80]O[C:175](=O)[C@:45]1([H])[CH2:21][CH:127]=[CH:129][C@@:50]2([H])[C@@:59]4([CH2:38][C@H:76]([c:129]3[cH:108][cH:144]o[cH:139]3)O[C@@:110]4([H])O5)[C@@H:40]6[CH3:15]', '29 34 H 18.13 -14.27 H 14.94 -11.10 H 17.88 -9.79 H 12.96 -14.59 C:17 18.70 -11.28 O 12.63 -16.45 C:2 12.44 -11.97 C:1 13.69 -11.28 C:15 13.75 -5.83 C:14 14.92 -6.64 C:16 13.12 -8.03 C:3 12.44 -13.45 C:19 15.70 -14.79 C:11 15.00 -10.48 C:6 16.23 -14.16 O 15.08 -15.73 O 16.80 -9.04 O 18.70 -12.76 O 12.65 -6.72 C:18 13.69 -15.56 C:13 14.51 -7.98 C:8 17.46 -11.97 C:12 15.37 -9.09 C:7 17.46 -13.45 C:10 14.94 -11.97 C:20 17.26 -10.39 C:4 13.69 -14.17 C:5 14.94 -13.45 C:9 16.18 -11.28 24 1 -1 25 2 -2 26 3 -2 27 4 -1 22 5 -2 6 20 2 7 8 2 7 12 1 8 25 1 9 10 2 9 19 1 10 21 1 11 19 1 11 21 2 12 27 1 13 16 1 28 13 -2 14 23 1 29 14 -1 15 24 1 15 28 1 16 20 1 17 23 1 17 26 1 18 24 1 18 26 1 20 27 1 23 21 -2 22 24 1 22 29 1 25 28 1 25 29 1 26 29 1 27 28 1', '29 34 H 18.13 -14.27 H 14.94 -11.10 H 17.88 -9.79 H 12.96 -14.59 C 18.70 -11.28 O 12.63 -16.45 C 12.44 -11.97 C 13.69 -11.28 C 13.75 -5.83 C 14.92 -6.64 C 13.12 -8.03 C 12.44 -13.45 C 15.70 -14.79 C 15.00 -10.48 C 16.23 -14.16 O 15.08 -15.73 O 16.80 -9.04 O 18.70 -12.76 O 12.65 -6.72 C 13.69 -15.56 C 14.51 -7.98 C 17.46 -11.97 C 15.37 -9.09 C 17.46 -13.45 C 14.94 -11.97 C 17.26 -10.39 C 13.69 -14.17 C 14.94 -13.45 C 16.18 -11.28 24 1 -1 25 2 -2 26 3 -2 27 4 -1 22 5 -2 6 20 2 7 8 2 7 12 1 8 25 1 9 10 2 9 19 1 10 21 1 11 19 1 11 21 2 12 27 1 13 16 1 28 13 -2 14 23 1 29 14 -1 15 24 1 15 28 1 16 20 1 17 23 1 17 26 1 18 24 1 18 26 1 20 27 1 23 21 -2 22 24 1 22 29 1 25 28 1 25 29 1 26 29 1 27 28 1', '29 34 H 18.13 -14.27 H 14.94 -11.10 H 17.88 -9.79 H 12.96 -14.59 C:15 18.70 -11.28 O 12.63 -16.45 C:127 12.44 -11.97 C:129 13.69 -11.28 C:144 13.75 -5.83 C:108 14.92 -6.64 C:139 13.12 -8.03 C:21 12.44 -13.45 C:80 15.70 -14.79 C:38 15.00 -10.48 C:30 16.23 -14.16 O 15.08 -15.73 O 16.80 -9.04 O 18.70 -12.76 O 12.65 -6.72 C:175 13.69 -15.56 C:129 14.51 -7.98 C:40 17.46 -11.97 C:76 15.37 -9.09 C:87 17.46 -13.45 C:50 14.94 -11.97 C:110 17.26 -10.39 C:45 13.69 -14.17 C:42 14.94 -13.45 C:59 16.18 -11.28 24 1 -1 25 2 -2 26 3 -2 27 4 -1 22 5 -2 6 20 2 7 8 2 7 12 1 8 25 1 9 10 2 9 19 1 10 21 1 11 19 1 11 21 2 12 27 1 13 16 1 28 13 -2 14 23 1 29 14 -1 15 24 1 15 28 1 16 20 1 17 23 1 17 26 1 18 24 1 18 26 1 20 27 1 23 21 -2 22 24 1 22 29 1 25 28 1 25 29 1 26 29 1 27 28 1', 'C20H22O5', 342.243, 'C', 'ph53_103_1', 1435, '', '', '1', 1, NULL, NULL),
(8498, 'Polystachyne B', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:7]67[CH2:6][C@@:5]13[CH2:19]O[C:18](=O)[C@@:4]1([H])[CH2:3][C@H:2]2O[C@H:1]2[C@@:10]3([H])[C@@:9]5([CH2:11][C@H:12]([c:13]4[cH:14][cH:15]o[cH:16]4)O[C@@:20]5([H])O6)[C@@H:8]7[CH3:17]', '[H][C@]67C[C@@]13COC(=O)[C@@]1([H])C[C@H]2O[C@H]2[C@@]3([H])[C@@]5(C[C@H](c4ccoc4)O[C@@]5([H])O6)[C@@H]7C', '[H][C@:88]67[CH2:31][C@@:44]13[CH2:80]O[C:174](=O)[C@@:46]1([H])[CH2:19][C@H:51]2O[C@H:55]2[C@@:48]3([H])[C@@:60]5([CH2:38][C@H:76]([c:129]4[cH:108][cH:144]o[cH:139]4)O[C@@:110]5([H])O6)[C@@H:39]7[CH3:15]', '30 36 H 18.12 -14.26 H 17.87 -9.78 H 12.95 -14.58 H 14.93 -11.09 C:17 18.68 -11.27 O 12.62 -16.44 C:15 13.74 -5.83 C:14 14.91 -6.64 C:16 13.11 -8.03 C:19 15.69 -14.78 C:3 12.43 -13.44 C:11 14.99 -10.47 C:6 16.22 -14.15 O 15.07 -15.72 O 12.43 -10.56 O 16.79 -9.03 O 18.68 -12.75 O 12.64 -6.72 C:18 13.68 -15.55 C:13 14.50 -7.98 C:8 17.45 -11.96 C:12 15.36 -9.08 C:2 12.43 -11.96 C:1 13.68 -11.27 C:7 17.45 -13.44 C:20 17.25 -10.38 C:4 13.68 -14.16 C:10 14.93 -11.96 C:5 14.93 -13.44 C:9 16.17 -11.27 25 1 -1 26 2 -2 27 3 -2 28 4 -2 21 5 -2 6 19 2 7 8 2 7 18 1 8 20 1 9 18 1 9 20 2 10 14 1 29 10 -2 11 23 1 11 27 1 12 22 1 30 12 -1 13 25 1 13 29 1 14 19 1 23 15 -1 24 15 -1 16 22 1 16 26 1 17 25 1 17 26 1 19 27 1 22 20 -2 21 25 1 21 30 1 23 24 1 24 28 1 26 30 1 27 29 1 28 29 1 28 30 1', '30 36 H 18.12 -14.26 H 17.87 -9.78 H 12.95 -14.58 H 14.93 -11.09 C 18.68 -11.27 O 12.62 -16.44 C 13.74 -5.83 C 14.91 -6.64 C 13.11 -8.03 C 15.69 -14.78 C 12.43 -13.44 C 14.99 -10.47 C 16.22 -14.15 O 15.07 -15.72 O 12.43 -10.56 O 16.79 -9.03 O 18.68 -12.75 O 12.64 -6.72 C 13.68 -15.55 C 14.50 -7.98 C 17.45 -11.96 C 15.36 -9.08 C 12.43 -11.96 C 13.68 -11.27 C 17.45 -13.44 C 17.25 -10.38 C 13.68 -14.16 C 14.93 -11.96 C 14.93 -13.44 C 16.17 -11.27 25 1 -1 26 2 -2 27 3 -2 28 4 -2 21 5 -2 6 19 2 7 8 2 7 18 1 8 20 1 9 18 1 9 20 2 10 14 1 29 10 -2 11 23 1 11 27 1 12 22 1 30 12 -1 13 25 1 13 29 1 14 19 1 23 15 -1 24 15 -1 16 22 1 16 26 1 17 25 1 17 26 1 19 27 1 22 20 -2 21 25 1 21 30 1 23 24 1 24 28 1 26 30 1 27 29 1 28 29 1 28 30 1', '30 36 H 18.12 -14.26 H 17.87 -9.78 H 12.95 -14.58 H 14.93 -11.09 C:15 18.68 -11.27 O 12.62 -16.44 C:144 13.74 -5.83 C:108 14.91 -6.64 C:139 13.11 -8.03 C:80 15.69 -14.78 C:19 12.43 -13.44 C:38 14.99 -10.47 C:31 16.22 -14.15 O 15.07 -15.72 O 12.43 -10.56 O 16.79 -9.03 O 18.68 -12.75 O 12.64 -6.72 C:174 13.68 -15.55 C:129 14.50 -7.98 C:39 17.45 -11.96 C:76 15.36 -9.08 C:51 12.43 -11.96 C:55 13.68 -11.27 C:88 17.45 -13.44 C:110 17.25 -10.38 C:46 13.68 -14.16 C:48 14.93 -11.96 C:44 14.93 -13.44 C:60 16.17 -11.27 25 1 -1 26 2 -2 27 3 -2 28 4 -2 21 5 -2 6 19 2 7 8 2 7 18 1 8 20 1 9 18 1 9 20 2 10 14 1 29 10 -2 11 23 1 11 27 1 12 22 1 30 12 -1 13 25 1 13 29 1 14 19 1 23 15 -1 24 15 -1 16 22 1 16 26 1 17 25 1 17 26 1 19 27 1 22 20 -2 21 25 1 21 30 1 23 24 1 24 28 1 26 30 1 27 29 1 28 29 1 28 30 1', 'C20H22O6', 358.242, 'C', 'ph53_103_3', 1435, '', '', '1', 1, NULL, NULL),
(8499, 'Polystachyne C', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:7]67[CH2:6][C@@:5]13[CH2:19]O[C:18](=O)[C@:4]1([H])[CH2:3][C@H:2]2O[C@H:1]2[C@@:10]3([H])[C@@:9]5([CH2:11][C@H:12]([c:13]4[cH:14][cH:15]o[cH:16]4)O[C@@:20]5([H])O6)[C@@H:8]7[CH3:17]', '[H][C@]67C[C@@]13COC(=O)[C@]1([H])C[C@H]2O[C@H]2[C@@]3([H])[C@@]5(C[C@H](c4ccoc4)O[C@@]5([H])O6)[C@@H]7C', '[H][C@:87]67[CH2:44][C@@:41]13[CH2:81]O[C:178](=O)[C@:45]1([H])[CH2:22][C@H:49]2O[C@H:53]2[C@@:47]3([H])[C@@:59]5([CH2:39][C@H:75]([c:129]4[cH:108][cH:144]o[cH:139]4)O[C@@:110]5([H])O6)[C@@H:40]7[CH3:15]', '30 36 H 18.12 -14.26 H 17.87 -9.78 H 12.95 -14.58 H 14.93 -11.09 C:17 18.69 -11.27 O 12.62 -16.44 C:15 13.74 -5.83 C:14 14.91 -6.64 C:16 13.11 -8.03 C:19 15.69 -14.78 C:3 12.43 -13.44 C:11 14.99 -10.47 C:6 16.22 -14.15 O 15.07 -15.72 O 12.43 -10.56 O 16.79 -9.03 O 18.69 -12.75 O 12.64 -6.72 C:18 13.68 -15.55 C:13 14.50 -7.98 C:8 17.45 -11.96 C:12 15.36 -9.08 C:2 12.43 -11.96 C:1 13.68 -11.27 C:7 17.45 -13.44 C:20 17.25 -10.38 C:4 13.68 -14.16 C:10 14.93 -11.96 C:5 14.93 -13.44 C:9 16.17 -11.27 25 1 -1 26 2 -2 27 3 -1 28 4 -2 21 5 -2 6 19 2 7 8 2 7 18 1 8 20 1 9 18 1 9 20 2 10 14 1 29 10 -2 11 23 1 11 27 1 12 22 1 30 12 -1 13 25 1 13 29 1 14 19 1 23 15 -1 24 15 -1 16 22 1 16 26 1 17 25 1 17 26 1 19 27 1 22 20 -2 21 25 1 21 30 1 23 24 1 24 28 1 26 30 1 27 29 1 28 29 1 28 30 1', '30 36 H 18.12 -14.26 H 17.87 -9.78 H 12.95 -14.58 H 14.93 -11.09 C 18.69 -11.27 O 12.62 -16.44 C 13.74 -5.83 C 14.91 -6.64 C 13.11 -8.03 C 15.69 -14.78 C 12.43 -13.44 C 14.99 -10.47 C 16.22 -14.15 O 15.07 -15.72 O 12.43 -10.56 O 16.79 -9.03 O 18.69 -12.75 O 12.64 -6.72 C 13.68 -15.55 C 14.50 -7.98 C 17.45 -11.96 C 15.36 -9.08 C 12.43 -11.96 C 13.68 -11.27 C 17.45 -13.44 C 17.25 -10.38 C 13.68 -14.16 C 14.93 -11.96 C 14.93 -13.44 C 16.17 -11.27 25 1 -1 26 2 -2 27 3 -1 28 4 -2 21 5 -2 6 19 2 7 8 2 7 18 1 8 20 1 9 18 1 9 20 2 10 14 1 29 10 -2 11 23 1 11 27 1 12 22 1 30 12 -1 13 25 1 13 29 1 14 19 1 23 15 -1 24 15 -1 16 22 1 16 26 1 17 25 1 17 26 1 19 27 1 22 20 -2 21 25 1 21 30 1 23 24 1 24 28 1 26 30 1 27 29 1 28 29 1 28 30 1', '30 36 H 18.12 -14.26 H 17.87 -9.78 H 12.95 -14.58 H 14.93 -11.09 C:15 18.69 -11.27 O 12.62 -16.44 C:144 13.74 -5.83 C:108 14.91 -6.64 C:139 13.11 -8.03 C:81 15.69 -14.78 C:22 12.43 -13.44 C:39 14.99 -10.47 C:44 16.22 -14.15 O 15.07 -15.72 O 12.43 -10.56 O 16.79 -9.03 O 18.69 -12.75 O 12.64 -6.72 C:178 13.68 -15.55 C:129 14.50 -7.98 C:40 17.45 -11.96 C:75 15.36 -9.08 C:49 12.43 -11.96 C:53 13.68 -11.27 C:87 17.45 -13.44 C:110 17.25 -10.38 C:45 13.68 -14.16 C:47 14.93 -11.96 C:41 14.93 -13.44 C:59 16.17 -11.27 25 1 -1 26 2 -2 27 3 -1 28 4 -2 21 5 -2 6 19 2 7 8 2 7 18 1 8 20 1 9 18 1 9 20 2 10 14 1 29 10 -2 11 23 1 11 27 1 12 22 1 30 12 -1 13 25 1 13 29 1 14 19 1 23 15 -1 24 15 -1 16 22 1 16 26 1 17 25 1 17 26 1 19 27 1 22 20 -2 21 25 1 21 30 1 23 24 1 24 28 1 26 30 1 27 29 1 28 29 1 28 30 1', 'C20H22O6', 358.242, 'C', 'ph53_103_4', 1435, '', '', '1', 1, NULL, NULL),
(8500, 'Polystachyne D', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:8]46[CH2:7][CH2:6][C@@:5]13[CH2:19]O[C:18](=O)[C@:4]1([H])[CH2:3][C@@H:2]2O[C@@H:1]2[C@@:10]3([H])[C@@:9]4([CH3:20])[CH2:11][C@H:12]([c:13]5[cH:14][cH:15]o[cH:16]5)O[C:17]6=O', '[H][C@]46CC[C@@]13COC(=O)[C@]1([H])C[C@@H]2O[C@@H]2[C@@]3([H])[C@@]4(C)C[C@H](c5ccoc5)OC6=O', '[H][C@:48]46[CH2:21][CH2:36][C@@:38]13[CH2:75]O[C:178](=O)[C@:40]1([H])[CH2:24][C@@H:50]2O[C@@H:52]2[C@@:45]3([H])[C@@:35]4([CH3:32])[CH2:34][C@H:71]([c:126]5[cH:108][cH:144]o[cH:139]5)O[C:173]6=O', '29 34 H 16.89 -11.14 H 12.24 -14.85 H 14.33 -11.12 C:20 15.58 -12.86 O 11.98 -16.69 O 19.36 -12.15 C:15 17.61 -5.59 C:14 18.04 -6.96 C:16 15.75 -6.96 C:7 16.89 -13.64 C:6 15.64 -14.37 C:19 15.10 -14.92 C:11 15.58 -9.97 C:3 11.79 -13.64 O 14.46 -15.92 O 18.12 -10.01 O 11.87 -10.74 O 16.18 -5.59 C:18 13.08 -15.75 C:17 18.12 -11.44 C:13 16.89 -7.78 C:12 16.89 -9.24 C:2 11.79 -12.15 C:1 13.08 -11.43 C:8 16.89 -12.15 C:4 13.08 -14.38 C:9 15.58 -11.43 C:10 14.33 -12.15 C:5 14.33 -13.64 25 1 -2 26 2 -1 28 3 -2 27 4 -2 5 19 2 6 20 2 7 8 2 7 18 1 8 21 1 9 18 1 9 21 2 10 11 1 10 25 1 11 29 1 12 15 1 29 12 -2 13 22 1 13 27 1 14 23 1 14 26 1 15 19 1 16 20 1 16 22 1 23 17 -2 24 17 -2 19 26 1 20 25 1 22 21 -2 23 24 1 24 28 1 25 27 1 26 29 1 27 28 1 28 29 1', '29 34 H 16.89 -11.14 H 12.24 -14.85 H 14.33 -11.12 C 15.58 -12.86 O 11.98 -16.69 O 19.36 -12.15 C 17.61 -5.59 C 18.04 -6.96 C 15.75 -6.96 C 16.89 -13.64 C 15.64 -14.37 C 15.10 -14.92 C 15.58 -9.97 C 11.79 -13.64 O 14.46 -15.92 O 18.12 -10.01 O 11.87 -10.74 O 16.18 -5.59 C 13.08 -15.75 C 18.12 -11.44 C 16.89 -7.78 C 16.89 -9.24 C 11.79 -12.15 C 13.08 -11.43 C 16.89 -12.15 C 13.08 -14.38 C 15.58 -11.43 C 14.33 -12.15 C 14.33 -13.64 25 1 -2 26 2 -1 28 3 -2 27 4 -2 5 19 2 6 20 2 7 8 2 7 18 1 8 21 1 9 18 1 9 21 2 10 11 1 10 25 1 11 29 1 12 15 1 29 12 -2 13 22 1 13 27 1 14 23 1 14 26 1 15 19 1 16 20 1 16 22 1 23 17 -2 24 17 -2 19 26 1 20 25 1 22 21 -2 23 24 1 24 28 1 25 27 1 26 29 1 27 28 1 28 29 1', '29 34 H 16.89 -11.14 H 12.24 -14.85 H 14.33 -11.12 C:32 15.58 -12.86 O 11.98 -16.69 O 19.36 -12.15 C:144 17.61 -5.59 C:108 18.04 -6.96 C:139 15.75 -6.96 C:21 16.89 -13.64 C:36 15.64 -14.37 C:75 15.10 -14.92 C:34 15.58 -9.97 C:24 11.79 -13.64 O 14.46 -15.92 O 18.12 -10.01 O 11.87 -10.74 O 16.18 -5.59 C:178 13.08 -15.75 C:173 18.12 -11.44 C:126 16.89 -7.78 C:71 16.89 -9.24 C:50 11.79 -12.15 C:52 13.08 -11.43 C:48 16.89 -12.15 C:40 13.08 -14.38 C:35 15.58 -11.43 C:45 14.33 -12.15 C:38 14.33 -13.64 25 1 -2 26 2 -1 28 3 -2 27 4 -2 5 19 2 6 20 2 7 8 2 7 18 1 8 21 1 9 18 1 9 21 2 10 11 1 10 25 1 11 29 1 12 15 1 29 12 -2 13 22 1 13 27 1 14 23 1 14 26 1 15 19 1 16 20 1 16 22 1 23 17 -2 24 17 -2 19 26 1 20 25 1 22 21 -2 23 24 1 24 28 1 25 27 1 26 29 1 27 28 1 28 29 1', 'C20H22O6', 358.234, 'C', 'ph53_103_6', 1435, '', '', '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
(8501, 'Polystachyne D', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:8]46[CH2:7][CH2:6][C@@:5]13[CH2:19]O[C:18](=O)[C@:4]1([H])[CH2:3][C@@H:2]2O[C@@H:1]2[C@@:10]3([H])[C@@:9]4([CH3:20])[CH2:11][C@H:12]([c:13]5[cH:14][cH:15]o[cH:16]5)O[C:17]6=O', '[H][C@]46CC[C@@]13COC(=O)[C@]1([H])C[C@@H]2O[C@@H]2[C@@]3([H])[C@@]4(C)C[C@H](c5ccoc5)OC6=O', '[H][C@:49]46[CH2:22][CH2:36][C@@:39]13[CH2:81]O[C:179](=O)[C@:40]1([H])[CH2:24][C@@H:51]2O[C@@H:52]2[C@@:45]3([H])[C@@:36]4([CH3:32])[CH2:35][C@H:71]([c:128]5[cH:110][cH:145]o[cH:141]5)O[C:174]6=O', '29 34 H 16.89 -11.14 H 12.24 -14.85 H 14.33 -11.12 C:20 15.58 -12.86 O 11.98 -16.69 O 19.36 -12.15 C:15 17.61 -5.59 C:14 18.04 -6.96 C:16 15.75 -6.96 C:7 16.89 -13.64 C:6 15.64 -14.37 C:19 15.10 -14.92 C:11 15.58 -9.97 C:3 11.79 -13.64 O 14.46 -15.92 O 18.12 -10.01 O 11.87 -10.74 O 16.18 -5.59 C:18 13.08 -15.75 C:17 18.12 -11.44 C:13 16.89 -7.78 C:12 16.89 -9.24 C:2 11.79 -12.15 C:1 13.08 -11.43 C:8 16.89 -12.15 C:4 13.08 -14.38 C:9 15.58 -11.43 C:10 14.33 -12.15 C:5 14.33 -13.64 25 1 -2 26 2 -1 28 3 -2 27 4 -2 5 19 2 6 20 2 7 8 2 7 18 1 8 21 1 9 18 1 9 21 2 10 11 1 10 25 1 11 29 1 12 15 1 29 12 -2 13 22 1 13 27 1 14 23 1 14 26 1 15 19 1 16 20 1 16 22 1 23 17 -2 24 17 -2 19 26 1 20 25 1 22 21 -2 23 24 1 24 28 1 25 27 1 26 29 1 27 28 1 28 29 1', '29 34 H 16.89 -11.14 H 12.24 -14.85 H 14.33 -11.12 C 15.58 -12.86 O 11.98 -16.69 O 19.36 -12.15 C 17.61 -5.59 C 18.04 -6.96 C 15.75 -6.96 C 16.89 -13.64 C 15.64 -14.37 C 15.10 -14.92 C 15.58 -9.97 C 11.79 -13.64 O 14.46 -15.92 O 18.12 -10.01 O 11.87 -10.74 O 16.18 -5.59 C 13.08 -15.75 C 18.12 -11.44 C 16.89 -7.78 C 16.89 -9.24 C 11.79 -12.15 C 13.08 -11.43 C 16.89 -12.15 C 13.08 -14.38 C 15.58 -11.43 C 14.33 -12.15 C 14.33 -13.64 25 1 -2 26 2 -1 28 3 -2 27 4 -2 5 19 2 6 20 2 7 8 2 7 18 1 8 21 1 9 18 1 9 21 2 10 11 1 10 25 1 11 29 1 12 15 1 29 12 -2 13 22 1 13 27 1 14 23 1 14 26 1 15 19 1 16 20 1 16 22 1 23 17 -2 24 17 -2 19 26 1 20 25 1 22 21 -2 23 24 1 24 28 1 25 27 1 26 29 1 27 28 1 28 29 1', '29 34 H 16.89 -11.14 H 12.24 -14.85 H 14.33 -11.12 C:32 15.58 -12.86 O 11.98 -16.69 O 19.36 -12.15 C:145 17.61 -5.59 C:110 18.04 -6.96 C:141 15.75 -6.96 C:22 16.89 -13.64 C:36 15.64 -14.37 C:81 15.10 -14.92 C:35 15.58 -9.97 C:24 11.79 -13.64 O 14.46 -15.92 O 18.12 -10.01 O 11.87 -10.74 O 16.18 -5.59 C:179 13.08 -15.75 C:174 18.12 -11.44 C:128 16.89 -7.78 C:71 16.89 -9.24 C:51 11.79 -12.15 C:52 13.08 -11.43 C:49 16.89 -12.15 C:40 13.08 -14.38 C:36 15.58 -11.43 C:45 14.33 -12.15 C:39 14.33 -13.64 25 1 -2 26 2 -1 28 3 -2 27 4 -2 5 19 2 6 20 2 7 8 2 7 18 1 8 21 1 9 18 1 9 21 2 10 11 1 10 25 1 11 29 1 12 15 1 29 12 -2 13 22 1 13 27 1 14 23 1 14 26 1 15 19 1 16 20 1 16 22 1 23 17 -2 24 17 -2 19 26 1 20 25 1 22 21 -2 23 24 1 24 28 1 25 27 1 26 29 1 27 28 1 28 29 1', 'C20H22O6', 358.234, 'B+A', 'ph53_103_6', 1435, '', '', '1', 1, NULL, NULL),
(8502, 'Polystachyne E', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:8]46[CH2:7][CH2:6][C@@:5]13[CH2:19]O[C:18](=O)[C:4]1=[CH:3][C@@H:2]2O[C@@H:1]2[C@@:10]3([H])[C@@:9]4([CH3:20])[CH2:11][C@H:12]([c:13]5[cH:14][cH:15]o[cH:16]5)O[C:17]6=O', '[H][C@]46CC[C@@]13COC(=O)C1=C[C@@H]2O[C@@H]2[C@@]3([H])[C@@]4(C)C[C@H](c5ccoc5)OC6=O', '[H][C@:41]46[CH2:18][CH2:29][C@@:43]13[CH2:75]O[C:173](=O)[C:143]1=[CH:130][C@@H:49]2O[C@@H:53]2[C@@:53]3([H])[C@@:37]4([CH3:32])[CH2:38][C@H:72]([c:126]5[cH:109][cH:145]o[cH:139]5)O[C:168]6=O', '28 33 H 16.89 -11.14 H 14.33 -11.12 C:20 15.58 -12.86 O 11.98 -16.69 O 19.36 -12.15 C:3 11.79 -13.64 C:15 17.61 -5.59 C:14 18.04 -6.96 C:16 15.75 -6.96 C:7 16.89 -13.64 C:6 15.64 -14.37 C:19 15.10 -14.92 C:11 15.58 -9.97 O 14.46 -15.92 O 18.12 -10.01 O 11.87 -10.74 O 16.18 -5.59 C:18 13.08 -15.75 C:17 18.12 -11.44 C:4 13.08 -14.38 C:13 16.89 -7.78 C:2 11.79 -12.15 C:12 16.89 -9.24 C:1 13.08 -11.43 C:8 16.89 -12.15 C:9 15.58 -11.43 C:10 14.33 -12.15 C:5 14.33 -13.64 25 1 -2 27 2 -2 26 3 -2 4 18 2 5 19 2 6 20 2 6 22 1 7 8 2 7 17 1 8 21 1 9 17 1 9 21 2 10 11 1 10 25 1 11 28 1 12 14 1 28 12 -2 13 23 1 13 26 1 14 18 1 15 19 1 15 23 1 22 16 -2 24 16 -2 18 20 1 19 25 1 20 28 1 23 21 -2 22 24 1 24 27 1 25 26 1 26 27 1 27 28 1', '28 33 H 16.89 -11.14 H 14.33 -11.12 C 15.58 -12.86 O 11.98 -16.69 O 19.36 -12.15 C 11.79 -13.64 C 17.61 -5.59 C 18.04 -6.96 C 15.75 -6.96 C 16.89 -13.64 C 15.64 -14.37 C 15.10 -14.92 C 15.58 -9.97 O 14.46 -15.92 O 18.12 -10.01 O 11.87 -10.74 O 16.18 -5.59 C 13.08 -15.75 C 18.12 -11.44 C 13.08 -14.38 C 16.89 -7.78 C 11.79 -12.15 C 16.89 -9.24 C 13.08 -11.43 C 16.89 -12.15 C 15.58 -11.43 C 14.33 -12.15 C 14.33 -13.64 25 1 -2 27 2 -2 26 3 -2 4 18 2 5 19 2 6 20 2 6 22 1 7 8 2 7 17 1 8 21 1 9 17 1 9 21 2 10 11 1 10 25 1 11 28 1 12 14 1 28 12 -2 13 23 1 13 26 1 14 18 1 15 19 1 15 23 1 22 16 -2 24 16 -2 18 20 1 19 25 1 20 28 1 23 21 -2 22 24 1 24 27 1 25 26 1 26 27 1 27 28 1', '28 33 H 16.89 -11.14 H 14.33 -11.12 C:32 15.58 -12.86 O 11.98 -16.69 O 19.36 -12.15 C:130 11.79 -13.64 C:145 17.61 -5.59 C:109 18.04 -6.96 C:139 15.75 -6.96 C:18 16.89 -13.64 C:29 15.64 -14.37 C:75 15.10 -14.92 C:38 15.58 -9.97 O 14.46 -15.92 O 18.12 -10.01 O 11.87 -10.74 O 16.18 -5.59 C:173 13.08 -15.75 C:168 18.12 -11.44 C:143 13.08 -14.38 C:126 16.89 -7.78 C:49 11.79 -12.15 C:72 16.89 -9.24 C:53 13.08 -11.43 C:41 16.89 -12.15 C:37 15.58 -11.43 C:53 14.33 -12.15 C:43 14.33 -13.64 25 1 -2 27 2 -2 26 3 -2 4 18 2 5 19 2 6 20 2 6 22 1 7 8 2 7 17 1 8 21 1 9 17 1 9 21 2 10 11 1 10 25 1 11 28 1 12 14 1 28 12 -2 13 23 1 13 26 1 14 18 1 15 19 1 15 23 1 22 16 -2 24 16 -2 18 20 1 19 25 1 20 28 1 23 21 -2 22 24 1 24 27 1 25 26 1 26 27 1 27 28 1', 'C20H20O6', 356.226, 'C', 'ph53_103_8', 1435, '', '', '1', 1, NULL, NULL),
(8503, '', 'Neoclerodan-5,10-en-19,6b;20,12-diolide', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@@:6]35[CH2:7][C@@H:8]([CH3:17])[C@:9]2([CH2:11][C@@H:12]([c:13]1[cH:14][cH:15]o[cH:16]1)O[C:20]2=O)[C:10]4=[C:5]3[C@:4]([CH3:18])([CH2:3][CH2:2][CH2:1]4)[C:19](=O)O5', '[H][C@@]35C[C@@H](C)[C@]2(C[C@@H](c1ccoc1)OC2=O)C4=C3[C@](C)(CCC4)C(=O)O5', '[H][C@@:75]35[CH2:26][C@@H:36]([CH3:15])[C@:49]2([CH2:40][C@@H:72]([c:126]1[cH:108][cH:139]o[cH:144]1)O[C:177]2=O)[C:134]4=[C:141]3[C@:46]([CH3:16])([CH2:28][CH2:21][CH2:27]4)[C:176](=O)O5', '26 30 H 16.91 -14.63 C:17 18.66 -11.11 C:18 12.52 -14.85 O 18.36 -10.55 O 13.65 -16.64 C:15 13.83 -5.67 C:14 14.95 -6.47 C:16 13.17 -7.83 C:2 12.52 -11.82 C:1 13.72 -11.11 C:3 12.52 -13.24 C:7 17.44 -13.24 C:11 15.01 -10.22 O 16.83 -8.91 O 15.76 -15.36 O 12.72 -6.51 C:20 17.30 -10.26 C:19 14.08 -15.36 C:10 14.95 -11.82 C:5 14.95 -13.24 C:13 14.55 -7.81 C:8 17.44 -11.82 C:12 15.41 -8.92 C:6 16.18 -13.96 C:4 13.72 -13.96 C:9 16.18 -11.11 24 1 -2 22 2 -2 25 3 -2 4 17 2 5 18 2 6 7 2 6 16 1 7 21 1 8 16 1 8 21 2 9 10 1 9 11 1 10 19 1 11 25 1 12 22 1 12 24 1 13 23 1 26 13 -1 14 17 1 14 23 1 15 18 1 15 24 1 26 17 -2 18 25 1 19 20 2 19 26 1 20 24 1 20 25 1 23 21 -1 22 26 1', '26 30 H 16.91 -14.63 C 18.66 -11.11 C 12.52 -14.85 O 18.36 -10.55 O 13.65 -16.64 C 13.83 -5.67 C 14.95 -6.47 C 13.17 -7.83 C 12.52 -11.82 C 13.72 -11.11 C 12.52 -13.24 C 17.44 -13.24 C 15.01 -10.22 O 16.83 -8.91 O 15.76 -15.36 O 12.72 -6.51 C 17.30 -10.26 C 14.08 -15.36 C 14.95 -11.82 C 14.95 -13.24 C 14.55 -7.81 C 17.44 -11.82 C 15.41 -8.92 C 16.18 -13.96 C 13.72 -13.96 C 16.18 -11.11 24 1 -2 22 2 -2 25 3 -2 4 17 2 5 18 2 6 7 2 6 16 1 7 21 1 8 16 1 8 21 2 9 10 1 9 11 1 10 19 1 11 25 1 12 22 1 12 24 1 13 23 1 26 13 -1 14 17 1 14 23 1 15 18 1 15 24 1 26 17 -2 18 25 1 19 20 2 19 26 1 20 24 1 20 25 1 23 21 -1 22 26 1', '26 30 H 16.91 -14.63 C:15 18.66 -11.11 C:16 12.52 -14.85 O 18.36 -10.55 O 13.65 -16.64 C:139 13.83 -5.67 C:108 14.95 -6.47 C:144 13.17 -7.83 C:21 12.52 -11.82 C:27 13.72 -11.11 C:28 12.52 -13.24 C:26 17.44 -13.24 C:40 15.01 -10.22 O 16.83 -8.91 O 15.76 -15.36 O 12.72 -6.51 C:177 17.30 -10.26 C:176 14.08 -15.36 C:134 14.95 -11.82 C:141 14.95 -13.24 C:126 14.55 -7.81 C:36 17.44 -11.82 C:72 15.41 -8.92 C:75 16.18 -13.96 C:46 13.72 -13.96 C:49 16.18 -11.11 24 1 -2 22 2 -2 25 3 -2 4 17 2 5 18 2 6 7 2 6 16 1 7 21 1 8 16 1 8 21 2 9 10 1 9 11 1 10 19 1 11 25 1 12 22 1 12 24 1 13 23 1 26 13 -1 14 17 1 14 23 1 15 18 1 15 24 1 26 17 -2 18 25 1 19 20 2 19 26 1 20 24 1 20 25 1 23 21 -1 22 26 1', 'C20H22O5', 342.219, 'C', 'ph54_767_4', 1084, '', '', '1', 1, NULL, NULL),
(8504, '', '3a,19-Dihydroxytrachylobane', 'Terpenoids', 'Diterpenoids', 'Trachylobanes', '[H][C@:5]23[CH2:6][CH2:7][C@@:8]15[CH2:14][C@@H:13]4[C@H:12]([CH2:11][C@@:9]1([H])[C@:10]2([CH3:20])[CH2:1][CH2:2][C@@H:3](O)[C@@:4]3([CH3:18])[CH2:19]O)[C@:16]4([CH3:17])[CH2:15]5', '[H][C@]23CC[C@@]15C[C@@H]4[C@H](C[C@@]1([H])[C@]2(C)CC[C@@H](O)[C@@]3(C)CO)[C@]4(C)C5', '[H][C@:55]23[CH2:20][CH2:39][C@@:42]15[CH2:33][C@@H:24]4[C@H:20]([CH2:20][C@@:53]1([H])[C@:37]2([CH3:15])[CH2:37][CH2:27][C@@H:80](O)[C@@:40]3([CH3:22])[CH2:64]O)[C@:24]4([CH3:20])[CH2:50]5', '24 28 H 14.91 -13.50 H 16.20 -11.42 C:17 20.06 -8.03 C:18 14.64 -14.30 C:20 14.90 -9.52 O 12.87 -15.57 O 11.13 -13.11 C:19 12.58 -14.20 C:2 12.36 -10.99 C:1 13.63 -10.26 C:6 16.20 -13.20 C:7 17.47 -12.44 C:11 16.20 -8.77 C:14 16.98 -9.83 C:15 18.73 -10.26 C:3 12.36 -12.44 C:12 17.47 -8.03 C:13 17.81 -9.37 C:5 14.90 -12.44 C:9 16.20 -10.26 C:16 18.73 -8.77 C:4 13.63 -13.20 C:10 14.90 -10.99 C:8 17.47 -10.99 19 1 -1 20 2 -1 21 3 -1 22 4 -1 23 5 -2 6 8 1 16 7 -2 22 8 -2 9 10 1 9 16 1 10 23 1 11 12 1 11 19 1 12 24 1 13 17 1 13 20 1 14 18 1 24 14 -2 15 21 1 15 24 1 16 22 1 17 18 -2 17 21 1 18 21 -2 19 22 1 19 23 1 20 23 1 20 24 1', '24 28 H 14.91 -13.50 H 16.20 -11.42 C 20.06 -8.03 C 14.64 -14.30 C 14.90 -9.52 O 12.87 -15.57 O 11.13 -13.11 C 12.58 -14.20 C 12.36 -10.99 C 13.63 -10.26 C 16.20 -13.20 C 17.47 -12.44 C 16.20 -8.77 C 16.98 -9.83 C 18.73 -10.26 C 12.36 -12.44 C 17.47 -8.03 C 17.81 -9.37 C 14.90 -12.44 C 16.20 -10.26 C 18.73 -8.77 C 13.63 -13.20 C 14.90 -10.99 C 17.47 -10.99 19 1 -1 20 2 -1 21 3 -1 22 4 -1 23 5 -2 6 8 1 16 7 -2 22 8 -2 9 10 1 9 16 1 10 23 1 11 12 1 11 19 1 12 24 1 13 17 1 13 20 1 14 18 1 24 14 -2 15 21 1 15 24 1 16 22 1 17 18 -2 17 21 1 18 21 -2 19 22 1 19 23 1 20 23 1 20 24 1', '24 28 H 14.91 -13.50 H 16.20 -11.42 C:20 20.06 -8.03 C:22 14.64 -14.30 C:15 14.90 -9.52 O 12.87 -15.57 O 11.13 -13.11 C:64 12.58 -14.20 C:27 12.36 -10.99 C:37 13.63 -10.26 C:20 16.20 -13.20 C:39 17.47 -12.44 C:20 16.20 -8.77 C:33 16.98 -9.83 C:50 18.73 -10.26 C:80 12.36 -12.44 C:20 17.47 -8.03 C:24 17.81 -9.37 C:55 14.90 -12.44 C:53 16.20 -10.26 C:24 18.73 -8.77 C:40 13.63 -13.20 C:37 14.90 -10.99 C:42 17.47 -10.99 19 1 -1 20 2 -1 21 3 -1 22 4 -1 23 5 -2 6 8 1 16 7 -2 22 8 -2 9 10 1 9 16 1 10 23 1 11 12 1 11 19 1 12 24 1 13 17 1 13 20 1 14 18 1 24 14 -2 15 21 1 15 24 1 16 22 1 17 18 -2 17 21 1 18 21 -2 19 22 1 19 23 1 20 23 1 20 24 1', 'C20H32O2', 304.229, 'C', 'ph54_767_5', 1084, '', '', '1', 1, NULL, NULL),
(8505, '', '3a,18,19-Trihydroxytrachylobane', 'Terpenoids', 'Diterpenoids', 'Trachylobanes', '[H][C@@:9]12[CH2:11][C@H:12]4[C@H:13]5[CH2:14][C@@:8]1([CH2:7][CH2:6][C@@:5]3([H])[C@@:10]2([CH3:20])[CH2:1][CH2:2][C@@H:3](O)[C@:4]3([CH2:19]O)[CH2:18]O)[CH2:15][C@@:16]45[CH3:17]', '[H][C@@]12C[C@H]4[C@H]5C[C@@]1(CC[C@@]3([H])[C@@]2(C)CC[C@@H](O)[C@]3(CO)CO)C[C@@]45C', '[H][C@@:49]12[CH2:20][C@H:20]4[C@H:24]5[CH2:33][C@@:45]1([CH2:39][CH2:20][C@@:53]3([H])[C@@:37]2([CH3:15])[CH2:37][CH2:26][C@@H:75](O)[C@:40]3([CH2:62]O)[CH2:65]O)[CH2:50][C@@:22]45[CH3:20]', '25 29 H 16.15 -10.75 H 14.86 -12.83 C:17 20.01 -7.36 C:20 14.85 -8.85 O 12.82 -14.90 O 14.17 -14.97 O 11.08 -12.44 C:19 12.53 -13.53 C:18 14.59 -13.63 C:2 12.31 -10.32 C:1 13.58 -9.59 C:6 16.15 -12.53 C:7 17.42 -11.77 C:11 16.15 -8.10 C:14 16.93 -9.16 C:15 18.68 -9.59 C:3 12.31 -11.77 C:12 17.42 -7.36 C:13 17.76 -8.70 C:9 16.15 -9.59 C:5 14.85 -11.77 C:16 18.68 -8.10 C:10 14.85 -10.32 C:8 17.42 -10.32 C:4 13.58 -12.53 20 1 -1 21 2 -1 22 3 -1 23 4 -2 5 8 1 6 9 1 17 7 -2 25 8 -2 25 9 -1 10 11 1 10 17 1 11 23 1 12 13 1 12 21 1 13 24 1 14 18 1 14 20 1 15 19 1 24 15 -2 16 22 1 16 24 1 17 25 1 18 19 -2 18 22 1 19 22 -2 20 23 1 20 24 1 21 23 1 21 25 1', '25 29 H 16.15 -10.75 H 14.86 -12.83 C 20.01 -7.36 C 14.85 -8.85 O 12.82 -14.90 O 14.17 -14.97 O 11.08 -12.44 C 12.53 -13.53 C 14.59 -13.63 C 12.31 -10.32 C 13.58 -9.59 C 16.15 -12.53 C 17.42 -11.77 C 16.15 -8.10 C 16.93 -9.16 C 18.68 -9.59 C 12.31 -11.77 C 17.42 -7.36 C 17.76 -8.70 C 16.15 -9.59 C 14.85 -11.77 C 18.68 -8.10 C 14.85 -10.32 C 17.42 -10.32 C 13.58 -12.53 20 1 -1 21 2 -1 22 3 -1 23 4 -2 5 8 1 6 9 1 17 7 -2 25 8 -2 25 9 -1 10 11 1 10 17 1 11 23 1 12 13 1 12 21 1 13 24 1 14 18 1 14 20 1 15 19 1 24 15 -2 16 22 1 16 24 1 17 25 1 18 19 -2 18 22 1 19 22 -2 20 23 1 20 24 1 21 23 1 21 25 1', '25 29 H 16.15 -10.75 H 14.86 -12.83 C:20 20.01 -7.36 C:15 14.85 -8.85 O 12.82 -14.90 O 14.17 -14.97 O 11.08 -12.44 C:62 12.53 -13.53 C:65 14.59 -13.63 C:26 12.31 -10.32 C:37 13.58 -9.59 C:20 16.15 -12.53 C:39 17.42 -11.77 C:20 16.15 -8.10 C:33 16.93 -9.16 C:50 18.68 -9.59 C:75 12.31 -11.77 C:20 17.42 -7.36 C:24 17.76 -8.70 C:49 16.15 -9.59 C:53 14.85 -11.77 C:22 18.68 -8.10 C:37 14.85 -10.32 C:45 17.42 -10.32 C:40 13.58 -12.53 20 1 -1 21 2 -1 22 3 -1 23 4 -2 5 8 1 6 9 1 17 7 -2 25 8 -2 25 9 -1 10 11 1 10 17 1 11 23 1 12 13 1 12 21 1 13 24 1 14 18 1 14 20 1 15 19 1 24 15 -2 16 22 1 16 24 1 17 25 1 18 19 -2 18 22 1 19 22 -2 20 23 1 20 24 1 21 23 1 21 25 1', 'C20H32O3', 320.228, 'C', 'ph54_767_6', 1084, '', '', '1', 1, NULL, NULL),
(8506, 'Rigidusol', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]12[CH2:1][CH2:2][CH:3]=[C:4]([CH2:18]O[C:18001]([CH3:18002])=O)[C@@:5]1([CH3:19])[CH2:6][CH2:7][C@@H:8]([CH3:17])[C@:9]2([CH3:20])[CH2:11][CH2:12][C:13]([CH3:16])(O)[CH:14]=[CH2:15]', '[H][C@]12CCC=C(COC(C)=O)[C@@]1(C)CC[C@@H](C)[C@]2(C)CCC(C)(O)C=C', '[H][C@:45]12[CH2:18][CH2:24][CH:130]=[C:138]([CH2:67]O[C:171]([CH3:22])=O)[C@@:37]1([CH3:35])[CH2:38][CH2:29][C@@H:37]([CH3:16])[C@:40]2([CH3:18])[CH2:32][CH2:35][C:74]([CH3:28])(O)[CH:145]=[CH2:112]', '26 27 H 15.56 -10.17 C:15 19.25 -4.83 C:18002 11.91 -17.52 C:17 19.25 -10.47 C:16 16.78 -6.23 C:19 15.59 -14.02 C:20 17.85 -9.54 O 14.34 -17.52 O 18.03 -5.54 C:14 19.25 -6.23 C:3 13.12 -12.60 C:2 13.12 -11.18 C:18 14.34 -14.72 C:7 18.03 -12.60 C:1 14.34 -10.47 C:12 18.03 -8.34 C:6 16.78 -13.31 C:11 16.78 -9.05 O 13.12 -15.42 C:18001 13.12 -16.82 C:4 14.34 -13.31 C:8 18.03 -11.18 C:13 18.03 -6.94 C:10 15.56 -11.18 C:5 15.56 -12.60 C:9 16.78 -10.47 24 1 -1 2 10 2 3 20 1 22 4 -2 5 23 1 25 6 -1 26 7 -2 8 20 2 9 23 1 10 23 1 11 12 1 11 21 2 12 15 1 13 19 1 13 21 1 14 17 1 14 22 1 15 24 1 16 18 1 16 23 1 17 25 1 18 26 1 19 20 1 21 25 1 22 26 1 24 25 1 24 26 1', '26 27 H 15.56 -10.17 C 19.25 -4.83 C 11.91 -17.52 C 19.25 -10.47 C 16.78 -6.23 C 15.59 -14.02 C 17.85 -9.54 O 14.34 -17.52 O 18.03 -5.54 C 19.25 -6.23 C 13.12 -12.60 C 13.12 -11.18 C 14.34 -14.72 C 18.03 -12.60 C 14.34 -10.47 C 18.03 -8.34 C 16.78 -13.31 C 16.78 -9.05 O 13.12 -15.42 C 13.12 -16.82 C 14.34 -13.31 C 18.03 -11.18 C 18.03 -6.94 C 15.56 -11.18 C 15.56 -12.60 C 16.78 -10.47 24 1 -1 2 10 2 3 20 1 22 4 -2 5 23 1 25 6 -1 26 7 -2 8 20 2 9 23 1 10 23 1 11 12 1 11 21 2 12 15 1 13 19 1 13 21 1 14 17 1 14 22 1 15 24 1 16 18 1 16 23 1 17 25 1 18 26 1 19 20 1 21 25 1 22 26 1 24 25 1 24 26 1', '26 27 H 15.56 -10.17 C:112 19.25 -4.83 C:22 11.91 -17.52 C:16 19.25 -10.47 C:28 16.78 -6.23 C:35 15.59 -14.02 C:18 17.85 -9.54 O 14.34 -17.52 O 18.03 -5.54 C:145 19.25 -6.23 C:130 13.12 -12.60 C:24 13.12 -11.18 C:67 14.34 -14.72 C:29 18.03 -12.60 C:18 14.34 -10.47 C:35 18.03 -8.34 C:38 16.78 -13.31 C:32 16.78 -9.05 O 13.12 -15.42 C:171 13.12 -16.82 C:138 14.34 -13.31 C:37 18.03 -11.18 C:74 18.03 -6.94 C:45 15.56 -11.18 C:37 15.56 -12.60 C:40 16.78 -10.47 24 1 -1 2 10 2 3 20 1 22 4 -2 5 23 1 25 6 -1 26 7 -2 8 20 2 9 23 1 10 23 1 11 12 1 11 21 2 12 15 1 13 19 1 13 21 1 14 17 1 14 22 1 15 24 1 16 18 1 16 23 1 17 25 1 18 26 1 19 20 1 21 25 1 22 26 1 24 25 1 24 26 1', 'C22H36O3', 348.242, 'C', 'ph55_863_1', 1554, '', '', '1', 1, NULL, NULL),
(8507, 'Deacetylrigidusol', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]12[CH2:1][CH2:2][CH:3]=[C:4]([CH2:18]O)[C@@:5]1([CH3:19])[CH2:6][CH2:7][C@@H:8]([CH3:17])[C@:9]2([CH3:20])[CH2:11][CH2:12][C:13]([CH3:16])(O)[CH:14]=[CH2:15]', '[H][C@]12CCC=C(CO)[C@@]1(C)CC[C@@H](C)[C@]2(C)CCC(C)(O)C=C', '[H][C@:45]12[CH2:17][CH2:24][CH:124]=[C:143]([CH2:65]O)[C@@:36]1([CH3:35])[CH2:37][CH2:29][C@@H:37]([CH3:16])[C@:40]2([CH3:17])[CH2:32][CH2:35][C:73]([CH3:28])(O)[CH:145]=[CH2:112]', '23 24 H 15.56 -10.12 C:15 19.25 -4.78 C:17 19.25 -10.42 C:16 16.78 -6.18 C:19 15.59 -13.97 C:20 17.85 -9.49 O 13.12 -15.37 O 18.03 -5.49 C:14 19.25 -6.18 C:3 13.12 -12.55 C:18 14.34 -14.67 C:2 13.12 -11.13 C:7 18.03 -12.55 C:1 14.34 -10.42 C:12 18.03 -8.29 C:6 16.78 -13.26 C:11 16.78 -9.00 C:4 14.34 -13.26 C:8 18.03 -11.13 C:13 18.03 -6.89 C:10 15.56 -11.13 C:5 15.56 -12.55 C:9 16.78 -10.42 21 1 -1 2 9 2 19 3 -2 4 20 1 22 5 -1 23 6 -2 7 11 1 8 20 1 9 20 1 10 12 1 10 18 2 11 18 1 12 14 1 13 16 1 13 19 1 14 21 1 15 17 1 15 20 1 16 22 1 17 23 1 18 22 1 19 23 1 21 22 1 21 23 1', '23 24 H 15.56 -10.12 C 19.25 -4.78 C 19.25 -10.42 C 16.78 -6.18 C 15.59 -13.97 C 17.85 -9.49 O 13.12 -15.37 O 18.03 -5.49 C 19.25 -6.18 C 13.12 -12.55 C 14.34 -14.67 C 13.12 -11.13 C 18.03 -12.55 C 14.34 -10.42 C 18.03 -8.29 C 16.78 -13.26 C 16.78 -9.00 C 14.34 -13.26 C 18.03 -11.13 C 18.03 -6.89 C 15.56 -11.13 C 15.56 -12.55 C 16.78 -10.42 21 1 -1 2 9 2 19 3 -2 4 20 1 22 5 -1 23 6 -2 7 11 1 8 20 1 9 20 1 10 12 1 10 18 2 11 18 1 12 14 1 13 16 1 13 19 1 14 21 1 15 17 1 15 20 1 16 22 1 17 23 1 18 22 1 19 23 1 21 22 1 21 23 1', '23 24 H 15.56 -10.12 C:112 19.25 -4.78 C:16 19.25 -10.42 C:28 16.78 -6.18 C:35 15.59 -13.97 C:17 17.85 -9.49 O 13.12 -15.37 O 18.03 -5.49 C:145 19.25 -6.18 C:124 13.12 -12.55 C:65 14.34 -14.67 C:24 13.12 -11.13 C:29 18.03 -12.55 C:17 14.34 -10.42 C:35 18.03 -8.29 C:37 16.78 -13.26 C:32 16.78 -9.00 C:143 14.34 -13.26 C:37 18.03 -11.13 C:73 18.03 -6.89 C:45 15.56 -11.13 C:36 15.56 -12.55 C:40 16.78 -10.42 21 1 -1 2 9 2 19 3 -2 4 20 1 22 5 -1 23 6 -2 7 11 1 8 20 1 9 20 1 10 12 1 10 18 2 11 18 1 12 14 1 13 16 1 13 19 1 14 21 1 15 17 1 15 20 1 16 22 1 17 23 1 18 22 1 19 23 1 21 22 1 21 23 1', 'C20H34O2', 306.221, 'C', 'ph55_863_2', 1554, '', '', '1', 1, NULL, NULL),
(8508, 'Acetylationofteucrolin E', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[CH3:19002][C:19001](=O)O[CH2:19][C@@:5]23[C@@H:6](O)[C:7](=O)[C@@H:8]([CH3:17])[C@:9]([CH3:20])([CH2:11][CH2:12][c:13]1[cH:14][cH:15]o[cH:16]1)[C@@:10]24[CH2:1][CH2:2][C@H:3](O)[C@@:4]3(O)[CH2:18]O4', 'CC(=O)OC[C@@]23[C@@H](O)C(=O)[C@@H](C)[C@](C)(CCc1ccoc1)[C@@]24CC[C@H](O)[C@@]3(O)CO4', '[CH3:21][C:170](=O)O[CH2:62][C@@:58]23[C@@H:75](O)[C:211](=O)[C@@H:44]([CH3:8])[C@:48]([CH3:19])([CH2:39][CH2:21][c:125]1[cH:111][cH:143]o[cH:138]1)[C@@:90]24[CH2:27][CH2:26][C@H:69](O)[C@@:84]3(O)[CH2:69]O4', '30 33 C:19002 14.37 -17.54 C:17 19.20 -10.32 C:20 17.85 -9.40 O 13.16 -15.44 O 19.20 -13.15 O 11.98 -13.15 O 16.78 -14.52 O 14.37 -14.52 C:15 16.29 -4.72 C:14 16.72 -6.02 C:16 14.49 -6.02 C:12 15.58 -8.21 C:2 13.19 -11.04 C:11 16.78 -8.93 C:1 14.37 -10.32 C:18 13.83 -11.63 C:19 15.58 -14.04 O 15.58 -15.44 O 15.08 -12.22 O 14.90 -4.72 C:19001 14.37 -16.14 C:7 17.99 -12.44 C:13 15.58 -6.83 C:8 17.99 -11.04 C:3 13.16 -12.44 C:6 16.78 -13.12 C:9 16.78 -10.32 C:4 14.37 -13.12 C:10 15.58 -11.04 C:5 15.58 -12.44 1 21 1 24 2 -2 27 3 -2 4 21 2 5 22 2 25 6 -1 26 7 -2 28 8 -2 9 10 2 9 20 1 10 23 1 11 20 1 11 23 2 12 14 1 12 23 1 13 15 1 13 25 1 14 27 1 15 29 1 16 19 1 16 28 1 17 18 1 30 17 -2 18 21 1 29 19 -1 22 24 1 22 26 1 24 27 1 25 28 1 26 30 1 27 29 1 28 30 1 29 30 1', '30 33 C 14.37 -17.54 C 19.20 -10.32 C 17.85 -9.40 O 13.16 -15.44 O 19.20 -13.15 O 11.98 -13.15 O 16.78 -14.52 O 14.37 -14.52 C 16.29 -4.72 C 16.72 -6.02 C 14.49 -6.02 C 15.58 -8.21 C 13.19 -11.04 C 16.78 -8.93 C 14.37 -10.32 C 13.83 -11.63 C 15.58 -14.04 O 15.58 -15.44 O 15.08 -12.22 O 14.90 -4.72 C 14.37 -16.14 C 17.99 -12.44 C 15.58 -6.83 C 17.99 -11.04 C 13.16 -12.44 C 16.78 -13.12 C 16.78 -10.32 C 14.37 -13.12 C 15.58 -11.04 C 15.58 -12.44 1 21 1 24 2 -2 27 3 -2 4 21 2 5 22 2 25 6 -1 26 7 -2 28 8 -2 9 10 2 9 20 1 10 23 1 11 20 1 11 23 2 12 14 1 12 23 1 13 15 1 13 25 1 14 27 1 15 29 1 16 19 1 16 28 1 17 18 1 30 17 -2 18 21 1 29 19 -1 22 24 1 22 26 1 24 27 1 25 28 1 26 30 1 27 29 1 28 30 1 29 30 1', '30 33 C:21 14.37 -17.54 C:8 19.20 -10.32 C:19 17.85 -9.40 O 13.16 -15.44 O 19.20 -13.15 O 11.98 -13.15 O 16.78 -14.52 O 14.37 -14.52 C:143 16.29 -4.72 C:111 16.72 -6.02 C:138 14.49 -6.02 C:21 15.58 -8.21 C:26 13.19 -11.04 C:39 16.78 -8.93 C:27 14.37 -10.32 C:69 13.83 -11.63 C:62 15.58 -14.04 O 15.58 -15.44 O 15.08 -12.22 O 14.90 -4.72 C:170 14.37 -16.14 C:211 17.99 -12.44 C:125 15.58 -6.83 C:44 17.99 -11.04 C:69 13.16 -12.44 C:75 16.78 -13.12 C:48 16.78 -10.32 C:84 14.37 -13.12 C:90 15.58 -11.04 C:58 15.58 -12.44 1 21 1 24 2 -2 27 3 -2 4 21 2 5 22 2 25 6 -1 26 7 -2 28 8 -2 9 10 2 9 20 1 10 23 1 11 20 1 11 23 2 12 14 1 12 23 1 13 15 1 13 25 1 14 27 1 15 29 1 16 19 1 16 28 1 17 18 1 30 17 -2 18 21 1 29 19 -1 22 24 1 22 26 1 24 27 1 25 28 1 26 30 1 27 29 1 28 30 1 29 30 1', 'C22H30O8', 422.231, 'C', 'ph59_409_3', 84, '', '', '1', 1, NULL, NULL),
(8509, 'Teucrolin F', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]23[CH2:1][CH2:2][C@H:3](O)[C@:4]1([CH2:18]O1)[C@:5]2([CH2:19]O[C:19001]([CH3:19002])=O)[C@@H:6](O[C:6001]([CH3:6002])=O)[C@H:7](O)[C@@H:8]([CH3:17])[C@:9]3([CH3:20])[CH2:11][CH2:12][c:13]4[cH:14][cH:15]o[cH:16]4', '[H][C@]23CC[C@H](O)[C@]1(CO1)[C@]2(COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@@H](C)[C@]3(C)CCc4ccoc4', '[H][C@:48]23[CH2:21][CH2:34][C@H:66](O)[C@:69]1([CH2:43]O1)[C@:47]2([CH2:64]O[C:170]([CH3:21])=O)[C@@H:78](O[C:171]([CH3:21])=O)[C@H:72](O)[C@@H:42]([CH3:11])[C@:40]3([CH3:19])[CH2:39][CH2:18][c:126]4[cH:112][cH:144]o[cH:140]4', '33 36 H 15.53 -10.07 C:19002 14.33 -17.58 C:6002 17.97 -16.69 C:17 19.20 -10.38 C:20 17.83 -9.45 O 13.12 -15.48 O 19.20 -14.59 O 11.90 -13.22 O 19.26 -13.20 C:15 16.25 -4.69 C:14 16.71 -6.02 C:16 14.44 -6.02 C:12 15.53 -8.24 C:2 13.12 -11.09 C:1 14.33 -10.38 C:11 16.79 -8.98 C:19 15.53 -14.11 C:18 14.33 -14.61 O 15.53 -15.48 O 13.12 -13.90 O 16.79 -14.59 O 14.85 -4.69 C:19001 14.33 -16.19 C:6001 17.97 -15.30 C:13 15.53 -6.83 C:3 13.12 -12.50 C:8 18.03 -11.09 C:7 18.03 -12.50 C:6 16.79 -13.22 C:10 15.53 -11.09 C:9 16.79 -10.38 C:4 14.33 -13.22 C:5 15.53 -12.50 30 1 -1 2 23 1 3 24 1 27 4 -2 31 5 -2 6 23 2 7 24 2 26 8 -1 28 9 -1 10 11 2 10 22 1 11 25 1 12 22 1 12 25 2 13 16 1 13 25 1 14 15 1 14 26 1 15 30 1 16 31 1 17 19 1 33 17 -2 18 20 1 32 18 -1 19 23 1 20 32 1 21 24 1 29 21 -2 26 32 1 27 28 1 27 31 1 28 29 1 29 33 1 30 31 1 30 33 1 32 33 1', '33 36 H 15.53 -10.07 C 14.33 -17.58 C 17.97 -16.69 C 19.20 -10.38 C 17.83 -9.45 O 13.12 -15.48 O 19.20 -14.59 O 11.90 -13.22 O 19.26 -13.20 C 16.25 -4.69 C 16.71 -6.02 C 14.44 -6.02 C 15.53 -8.24 C 13.12 -11.09 C 14.33 -10.38 C 16.79 -8.98 C 15.53 -14.11 C 14.33 -14.61 O 15.53 -15.48 O 13.12 -13.90 O 16.79 -14.59 O 14.85 -4.69 C 14.33 -16.19 C 17.97 -15.30 C 15.53 -6.83 C 13.12 -12.50 C 18.03 -11.09 C 18.03 -12.50 C 16.79 -13.22 C 15.53 -11.09 C 16.79 -10.38 C 14.33 -13.22 C 15.53 -12.50 30 1 -1 2 23 1 3 24 1 27 4 -2 31 5 -2 6 23 2 7 24 2 26 8 -1 28 9 -1 10 11 2 10 22 1 11 25 1 12 22 1 12 25 2 13 16 1 13 25 1 14 15 1 14 26 1 15 30 1 16 31 1 17 19 1 33 17 -2 18 20 1 32 18 -1 19 23 1 20 32 1 21 24 1 29 21 -2 26 32 1 27 28 1 27 31 1 28 29 1 29 33 1 30 31 1 30 33 1 32 33 1', '33 36 H 15.53 -10.07 C:21 14.33 -17.58 C:21 17.97 -16.69 C:11 19.20 -10.38 C:19 17.83 -9.45 O 13.12 -15.48 O 19.20 -14.59 O 11.90 -13.22 O 19.26 -13.20 C:144 16.25 -4.69 C:112 16.71 -6.02 C:140 14.44 -6.02 C:18 15.53 -8.24 C:34 13.12 -11.09 C:21 14.33 -10.38 C:39 16.79 -8.98 C:64 15.53 -14.11 C:43 14.33 -14.61 O 15.53 -15.48 O 13.12 -13.90 O 16.79 -14.59 O 14.85 -4.69 C:170 14.33 -16.19 C:171 17.97 -15.30 C:126 15.53 -6.83 C:66 13.12 -12.50 C:42 18.03 -11.09 C:72 18.03 -12.50 C:78 16.79 -13.22 C:48 15.53 -11.09 C:40 16.79 -10.38 C:69 14.33 -13.22 C:47 15.53 -12.50 30 1 -1 2 23 1 3 24 1 27 4 -2 31 5 -2 6 23 2 7 24 2 26 8 -1 28 9 -1 10 11 2 10 22 1 11 25 1 12 22 1 12 25 2 13 16 1 13 25 1 14 15 1 14 26 1 15 30 1 16 31 1 17 19 1 33 17 -2 18 20 1 32 18 -1 19 23 1 20 32 1 21 24 1 29 21 -2 26 32 1 27 28 1 27 31 1 28 29 1 29 33 1 30 31 1 30 33 1 32 33 1', 'C24H34O8', 450.26, 'A', 'ph59_409_4', 84, '', '', '1', 1, NULL, NULL),
(8510, 'Teucrolin G', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]23[CH2:1][CH2:2][CH2:3][C@:4]1([CH2:18]O1)[C@:5]2([CH2:19]O[C:19001]([CH3:19002])=O)[C@@H:6](O[C:6001]([CH3:6002])=O)[C@H:7](O)[C@@H:8]([CH3:17])[C@:9]3([CH3:20])[CH2:11][CH:12](O)[c:13]4[cH:14][cH:15]o[cH:16]4', '[H][C@]23CCC[C@]1(CO1)[C@]2(COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@@H](C)[C@]3(C)CC(O)c4ccoc4', '[H][C@:49]23[CH2:22][CH2:25][CH2:34][C@:66]1([CH2:49]O1)[C@:47]2([CH2:64]O[C:171]([CH3:21])=O)[C@@H:78](O[C:172]([CH3:22])=O)[C@H:72](O)[C@@H:43]([CH3:11])[C@:41]3([CH3:19])[CH2:46][CH:63](O)[c:133]4[cH:110][cH:144]o[cH:140]4', '33 36 H 15.54 -10.07 C:19002 14.34 -17.59 C:6002 17.98 -16.70 C:17 19.21 -10.39 C:20 17.84 -9.45 O 13.13 -15.49 O 19.21 -14.60 O 14.30 -8.90 O 19.27 -13.21 C:15 16.26 -4.69 C:14 16.72 -6.02 C:16 14.45 -6.02 C:2 13.13 -11.10 C:1 14.34 -10.39 C:3 13.13 -12.51 C:19 15.54 -14.12 C:18 14.34 -14.62 C:11 16.80 -8.98 O 15.54 -15.49 O 13.13 -13.91 O 16.80 -14.60 O 14.86 -4.69 C:19001 14.34 -16.20 C:6001 17.98 -15.31 C:13 15.54 -6.83 C:12 15.54 -8.24 C:8 18.04 -11.10 C:7 18.04 -12.51 C:6 16.80 -13.23 C:10 15.54 -11.10 C:9 16.80 -10.39 C:4 14.34 -13.23 C:5 15.54 -12.51 30 1 -1 2 23 1 3 24 1 27 4 -2 31 5 -2 6 23 2 7 24 2 8 26 1 28 9 -1 10 11 2 10 22 1 11 25 1 12 22 1 12 25 2 13 14 1 13 15 1 14 30 1 15 32 1 16 19 1 33 16 -2 17 20 1 32 17 -1 18 26 1 18 31 1 19 23 1 20 32 1 21 24 1 29 21 -2 25 26 1 27 28 1 27 31 1 28 29 1 29 33 1 30 31 1 30 33 1 32 33 1', '33 36 H 15.54 -10.07 C 14.34 -17.59 C 17.98 -16.70 C 19.21 -10.39 C 17.84 -9.45 O 13.13 -15.49 O 19.21 -14.60 O 14.30 -8.90 O 19.27 -13.21 C 16.26 -4.69 C 16.72 -6.02 C 14.45 -6.02 C 13.13 -11.10 C 14.34 -10.39 C 13.13 -12.51 C 15.54 -14.12 C 14.34 -14.62 C 16.80 -8.98 O 15.54 -15.49 O 13.13 -13.91 O 16.80 -14.60 O 14.86 -4.69 C 14.34 -16.20 C 17.98 -15.31 C 15.54 -6.83 C 15.54 -8.24 C 18.04 -11.10 C 18.04 -12.51 C 16.80 -13.23 C 15.54 -11.10 C 16.80 -10.39 C 14.34 -13.23 C 15.54 -12.51 30 1 -1 2 23 1 3 24 1 27 4 -2 31 5 -2 6 23 2 7 24 2 8 26 1 28 9 -1 10 11 2 10 22 1 11 25 1 12 22 1 12 25 2 13 14 1 13 15 1 14 30 1 15 32 1 16 19 1 33 16 -2 17 20 1 32 17 -1 18 26 1 18 31 1 19 23 1 20 32 1 21 24 1 29 21 -2 25 26 1 27 28 1 27 31 1 28 29 1 29 33 1 30 31 1 30 33 1 32 33 1', '33 36 H 15.54 -10.07 C:21 14.34 -17.59 C:22 17.98 -16.70 C:11 19.21 -10.39 C:19 17.84 -9.45 O 13.13 -15.49 O 19.21 -14.60 O 14.30 -8.90 O 19.27 -13.21 C:144 16.26 -4.69 C:110 16.72 -6.02 C:140 14.45 -6.02 C:25 13.13 -11.10 C:22 14.34 -10.39 C:34 13.13 -12.51 C:64 15.54 -14.12 C:49 14.34 -14.62 C:46 16.80 -8.98 O 15.54 -15.49 O 13.13 -13.91 O 16.80 -14.60 O 14.86 -4.69 C:171 14.34 -16.20 C:172 17.98 -15.31 C:133 15.54 -6.83 C:63 15.54 -8.24 C:43 18.04 -11.10 C:72 18.04 -12.51 C:78 16.80 -13.23 C:49 15.54 -11.10 C:41 16.80 -10.39 C:66 14.34 -13.23 C:47 15.54 -12.51 30 1 -1 2 23 1 3 24 1 27 4 -2 31 5 -2 6 23 2 7 24 2 8 26 1 28 9 -1 10 11 2 10 22 1 11 25 1 12 22 1 12 25 2 13 14 1 13 15 1 14 30 1 15 32 1 16 19 1 33 16 -2 17 20 1 32 17 -1 18 26 1 18 31 1 19 23 1 20 32 1 21 24 1 29 21 -2 25 26 1 27 28 1 27 31 1 28 29 1 29 33 1 30 31 1 30 33 1 32 33 1', 'C24H34O8', 450.26, 'CD3CN', 'ph59_409_5', 84, '', '', '1', 1, NULL, NULL),
(8511, '3b,6a-O-diacetylteucrolin E', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[CH3:19002][C:19001](=O)O[CH2:19][C@@:5]23[C@@H:6](O[C:6001]([CH3:6002])=O)[C:7](=O)[C@@H:8]([CH3:17])[C@:9]([CH3:20])([CH2:11][CH2:12][c:13]1[cH:14][cH:15]o[cH:16]1)[C@@:10]24[CH2:1][CH2:2][C@H:3](O[C:3001]([CH3:3002])=O)[C@@:4]3(O)[CH2:18]O4', 'CC(=O)OC[C@@]23[C@@H](OC(C)=O)C(=O)[C@@H](C)[C@](C)(CCc1ccoc1)[C@@]24CC[C@H](OC(C)=O)[C@@]3(O)CO4', '[CH3:21][C:172](=O)O[CH2:62][C@@:60]23[C@@H:77](O[C:172]([CH3:21])=O)[C:208](=O)[C@@H:45]([CH3:8])[C@:48]([CH3:19])([CH2:41][CH2:22][c:127]1[cH:112][cH:144]o[cH:140]1)[C@@:92]24[CH2:28][CH2:25][C@H:73](O[C:173]([CH3:21])=O)[C@@:83]3(O)[CH2:70]O4', '36 39 C:19002 15.54 -17.53 C:3002 10.71 -13.14 C:6002 19.15 -16.63 C:17 20.37 -10.32 C:20 19.02 -9.40 O 14.33 -15.44 O 11.93 -11.04 O 20.38 -14.56 O 20.37 -13.15 O 15.54 -14.52 C:15 17.46 -4.72 C:14 17.89 -6.02 C:16 15.66 -6.02 C:12 16.75 -8.21 C:2 14.36 -11.05 C:11 17.95 -8.93 C:1 15.54 -10.32 C:18 15.00 -11.64 C:19 16.75 -14.04 O 16.75 -15.44 O 16.25 -12.22 O 13.15 -13.15 O 17.95 -14.52 O 16.07 -4.72 C:19001 15.54 -16.13 C:3001 11.93 -12.44 C:6001 19.15 -15.24 C:7 19.15 -12.44 C:13 16.75 -6.83 C:8 19.15 -11.05 C:3 14.33 -12.44 C:6 17.95 -13.12 C:9 17.95 -10.32 C:4 15.54 -13.12 C:10 16.75 -11.05 C:5 16.75 -12.44 1 25 1 2 26 1 3 27 1 30 4 -2 33 5 -2 6 25 2 7 26 2 8 27 2 9 28 2 34 10 -2 11 12 2 11 24 1 12 29 1 13 24 1 13 29 2 14 16 1 14 29 1 15 17 1 15 31 1 16 33 1 17 35 1 18 21 1 18 34 1 19 20 1 36 19 -2 20 25 1 35 21 -1 22 26 1 31 22 -1 23 27 1 32 23 -2 28 30 1 28 32 1 30 33 1 31 34 1 32 36 1 33 35 1 34 36 1 35 36 1', '36 39 C 15.54 -17.53 C 10.71 -13.14 C 19.15 -16.63 C 20.37 -10.32 C 19.02 -9.40 O 14.33 -15.44 O 11.93 -11.04 O 20.38 -14.56 O 20.37 -13.15 O 15.54 -14.52 C 17.46 -4.72 C 17.89 -6.02 C 15.66 -6.02 C 16.75 -8.21 C 14.36 -11.05 C 17.95 -8.93 C 15.54 -10.32 C 15.00 -11.64 C 16.75 -14.04 O 16.75 -15.44 O 16.25 -12.22 O 13.15 -13.15 O 17.95 -14.52 O 16.07 -4.72 C 15.54 -16.13 C 11.93 -12.44 C 19.15 -15.24 C 19.15 -12.44 C 16.75 -6.83 C 19.15 -11.05 C 14.33 -12.44 C 17.95 -13.12 C 17.95 -10.32 C 15.54 -13.12 C 16.75 -11.05 C 16.75 -12.44 1 25 1 2 26 1 3 27 1 30 4 -2 33 5 -2 6 25 2 7 26 2 8 27 2 9 28 2 34 10 -2 11 12 2 11 24 1 12 29 1 13 24 1 13 29 2 14 16 1 14 29 1 15 17 1 15 31 1 16 33 1 17 35 1 18 21 1 18 34 1 19 20 1 36 19 -2 20 25 1 35 21 -1 22 26 1 31 22 -1 23 27 1 32 23 -2 28 30 1 28 32 1 30 33 1 31 34 1 32 36 1 33 35 1 34 36 1 35 36 1', '36 39 C:21 15.54 -17.53 C:21 10.71 -13.14 C:21 19.15 -16.63 C:8 20.37 -10.32 C:19 19.02 -9.40 O 14.33 -15.44 O 11.93 -11.04 O 20.38 -14.56 O 20.37 -13.15 O 15.54 -14.52 C:144 17.46 -4.72 C:112 17.89 -6.02 C:140 15.66 -6.02 C:22 16.75 -8.21 C:25 14.36 -11.05 C:41 17.95 -8.93 C:28 15.54 -10.32 C:70 15.00 -11.64 C:62 16.75 -14.04 O 16.75 -15.44 O 16.25 -12.22 O 13.15 -13.15 O 17.95 -14.52 O 16.07 -4.72 C:172 15.54 -16.13 C:173 11.93 -12.44 C:172 19.15 -15.24 C:208 19.15 -12.44 C:127 16.75 -6.83 C:45 19.15 -11.05 C:73 14.33 -12.44 C:77 17.95 -13.12 C:48 17.95 -10.32 C:83 15.54 -13.12 C:92 16.75 -11.05 C:60 16.75 -12.44 1 25 1 2 26 1 3 27 1 30 4 -2 33 5 -2 6 25 2 7 26 2 8 27 2 9 28 2 34 10 -2 11 12 2 11 24 1 12 29 1 13 24 1 13 29 2 14 16 1 14 29 1 15 17 1 15 31 1 16 33 1 17 35 1 18 21 1 18 34 1 19 20 1 36 19 -2 20 25 1 35 21 -1 22 26 1 31 22 -1 23 27 1 32 23 -2 28 30 1 28 32 1 30 33 1 31 34 1 32 36 1 33 35 1 34 36 1 35 36 1', 'C26H34O10', 506.272, 'M', 'ph59_409_6', 84, '', '', '1', 1, NULL, NULL),
(8512, 'Baenzigeride A', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:2]15[CH2:3]O[C:18](=O)[C@:4]1(O)[C@:5]4([CH3:19])[CH2:6][CH:7]=[C:8]3[C:17](=O)O[C@H:12]([c:13]2[cH:14][cH:15]o[cH:16]2)[CH2:11][C@@:9]3([CH3:20])[C@:10]4([H])[CH2:1]5', '[H][C@]15COC(=O)[C@]1(O)[C@]4(C)CC=C3C(=O)O[C@H](c2ccoc2)C[C@@]3(C)[C@]4([H])C5', '[H][C@:43]15[CH2:73]O[C:177](=O)[C@:86]1(O)[C@:47]4([CH3:21])[CH2:30][CH:134]=[C:134]3[C:170](=O)O[C@H:71]([c:124]2[cH:108][cH:143]o[cH:139]2)[CH2:43][C@@:34]3([CH3:28])[C@:51]4([H])[CH2:33]5', '28 32 H 12.18 -12.16 H 14.84 -11.20 C:20 16.07 -12.93 C:19 14.87 -15.11 O 19.80 -12.25 O 13.10 -16.54 O 14.19 -15.52 C:7 17.34 -13.68 C:15 18.01 -5.75 C:14 18.53 -7.10 C:16 16.21 -7.07 C:6 16.07 -14.41 C:3 11.34 -13.39 C:11 16.07 -10.07 C:1 13.50 -11.81 O 11.34 -14.78 O 18.58 -10.11 O 16.68 -5.73 C:17 18.58 -11.54 C:18 12.67 -15.22 C:8 17.34 -12.23 C:13 17.34 -7.92 C:12 17.34 -9.33 C:2 12.67 -12.95 C:10 14.84 -12.23 C:9 16.07 -11.51 C:5 14.84 -13.68 C:4 13.50 -14.09 24 1 -1 25 2 -2 26 3 -1 27 4 -2 5 19 2 6 20 2 28 7 -2 8 12 1 8 21 2 9 10 2 9 18 1 10 22 1 11 18 1 11 22 2 12 27 1 13 16 1 13 24 1 14 23 1 14 26 1 15 24 1 15 25 1 16 20 1 17 19 1 17 23 1 19 21 1 20 28 1 21 26 1 23 22 -1 24 28 1 25 26 1 25 27 1 27 28 1', '28 32 H 12.18 -12.16 H 14.84 -11.20 C 16.07 -12.93 C 14.87 -15.11 O 19.80 -12.25 O 13.10 -16.54 O 14.19 -15.52 C 17.34 -13.68 C 18.01 -5.75 C 18.53 -7.10 C 16.21 -7.07 C 16.07 -14.41 C 11.34 -13.39 C 16.07 -10.07 C 13.50 -11.81 O 11.34 -14.78 O 18.58 -10.11 O 16.68 -5.73 C 18.58 -11.54 C 12.67 -15.22 C 17.34 -12.23 C 17.34 -7.92 C 17.34 -9.33 C 12.67 -12.95 C 14.84 -12.23 C 16.07 -11.51 C 14.84 -13.68 C 13.50 -14.09 24 1 -1 25 2 -2 26 3 -1 27 4 -2 5 19 2 6 20 2 28 7 -2 8 12 1 8 21 2 9 10 2 9 18 1 10 22 1 11 18 1 11 22 2 12 27 1 13 16 1 13 24 1 14 23 1 14 26 1 15 24 1 15 25 1 16 20 1 17 19 1 17 23 1 19 21 1 20 28 1 21 26 1 23 22 -1 24 28 1 25 26 1 25 27 1 27 28 1', '28 32 H 12.18 -12.16 H 14.84 -11.20 C:28 16.07 -12.93 C:21 14.87 -15.11 O 19.80 -12.25 O 13.10 -16.54 O 14.19 -15.52 C:134 17.34 -13.68 C:143 18.01 -5.75 C:108 18.53 -7.10 C:139 16.21 -7.07 C:30 16.07 -14.41 C:73 11.34 -13.39 C:43 16.07 -10.07 C:33 13.50 -11.81 O 11.34 -14.78 O 18.58 -10.11 O 16.68 -5.73 C:170 18.58 -11.54 C:177 12.67 -15.22 C:134 17.34 -12.23 C:124 17.34 -7.92 C:71 17.34 -9.33 C:43 12.67 -12.95 C:51 14.84 -12.23 C:34 16.07 -11.51 C:47 14.84 -13.68 C:86 13.50 -14.09 24 1 -1 25 2 -2 26 3 -1 27 4 -2 5 19 2 6 20 2 28 7 -2 8 12 1 8 21 2 9 10 2 9 18 1 10 22 1 11 18 1 11 22 2 12 27 1 13 16 1 13 24 1 14 23 1 14 26 1 15 24 1 15 25 1 16 20 1 17 19 1 17 23 1 19 21 1 20 28 1 21 26 1 23 22 -1 24 28 1 25 26 1 25 27 1 27 28 1', 'C20H22O6', 358.226, 'C', 'ph52_1335_1', 2311, '', '', '1', 1, NULL, NULL),
(8513, 'baenzigeride A acetate', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:2]15[CH2:3]O[C:18](=O)[C@:4]1(O[C:4001]([CH3:4002])=O)[C@:5]4([CH3:19])[CH2:6][CH:7]=[C:8]3[C:17](=O)O[C@H:12]([c:13]2[cH:14][cH:15]o[cH:16]2)[CH2:11][C@@:9]3([CH3:20])[C@:10]4([H])[CH2:1]5', '[H][C@]15COC(=O)[C@]1(OC(C)=O)[C@]4(C)CC=C3C(=O)O[C@H](c2ccoc2)C[C@@]3(C)[C@]4([H])C5', '[H][C@:40]15[CH2:75]O[C:173](=O)[C@:89]1(O[C:170]([CH3:20])=O)[C@:47]4([CH3:21])[CH2:30][CH:131]=[C:134]3[C:171](=O)O[C@H:72]([c:124]2[cH:108][cH:144]o[cH:140]2)[CH2:43][C@@:36]3([CH3:28])[C@:9999]4([H])[CH2:34]5', '31 35 H 12.17 -11.59 H 14.83 -10.63 C:4002 15.36 -17.07 C:20 16.06 -12.36 C:19 14.86 -14.54 O 12.94 -17.03 O 19.80 -11.68 O 13.09 -15.97 C:7 17.33 -13.11 C:15 18.01 -5.19 C:14 18.53 -6.54 C:16 16.20 -6.51 C:6 16.06 -13.84 C:3 11.33 -12.82 C:11 16.06 -9.51 C:1 13.49 -11.24 O 11.33 -14.21 O 18.58 -9.55 O 14.18 -14.95 O 16.67 -5.17 C:4001 14.16 -16.35 C:17 18.58 -10.97 C:18 12.66 -14.65 C:8 17.33 -11.66 C:13 17.33 -7.36 C:12 17.33 -8.77 C:2 12.66 -12.38 C:9 16.06 -10.94 C:10 14.83 -11.66 C:5 14.83 -13.11 C:4 13.49 -13.52 27 1 -1 29 2 -2 3 21 1 28 4 -1 30 5 -2 6 21 2 7 22 2 8 23 2 9 13 1 9 24 2 10 11 2 10 20 1 11 25 1 12 20 1 12 25 2 13 30 1 14 17 1 14 27 1 15 26 1 15 28 1 16 27 1 16 29 1 17 23 1 18 22 1 18 26 1 19 21 1 31 19 -2 22 24 1 23 31 1 24 28 1 26 25 -1 27 31 1 28 29 1 29 30 1 30 31 1', '31 35 H 12.17 -11.59 H 14.83 -10.63 C 15.36 -17.07 C 16.06 -12.36 C 14.86 -14.54 O 12.94 -17.03 O 19.80 -11.68 O 13.09 -15.97 C 17.33 -13.11 C 18.01 -5.19 C 18.53 -6.54 C 16.20 -6.51 C 16.06 -13.84 C 11.33 -12.82 C 16.06 -9.51 C 13.49 -11.24 O 11.33 -14.21 O 18.58 -9.55 O 14.18 -14.95 O 16.67 -5.17 C 14.16 -16.35 C 18.58 -10.97 C 12.66 -14.65 C 17.33 -11.66 C 17.33 -7.36 C 17.33 -8.77 C 12.66 -12.38 C 16.06 -10.94 C 14.83 -11.66 C 14.83 -13.11 C 13.49 -13.52 27 1 -1 29 2 -2 3 21 1 28 4 -1 30 5 -2 6 21 2 7 22 2 8 23 2 9 13 1 9 24 2 10 11 2 10 20 1 11 25 1 12 20 1 12 25 2 13 30 1 14 17 1 14 27 1 15 26 1 15 28 1 16 27 1 16 29 1 17 23 1 18 22 1 18 26 1 19 21 1 31 19 -2 22 24 1 23 31 1 24 28 1 26 25 -1 27 31 1 28 29 1 29 30 1 30 31 1', '31 35 H 12.17 -11.59 H 14.83 -10.63 C:20 15.36 -17.07 C:28 16.06 -12.36 C:21 14.86 -14.54 O 12.94 -17.03 O 19.80 -11.68 O 13.09 -15.97 C:131 17.33 -13.11 C:144 18.01 -5.19 C:108 18.53 -6.54 C:140 16.20 -6.51 C:30 16.06 -13.84 C:75 11.33 -12.82 C:43 16.06 -9.51 C:34 13.49 -11.24 O 11.33 -14.21 O 18.58 -9.55 O 14.18 -14.95 O 16.67 -5.17 C:170 14.16 -16.35 C:171 18.58 -10.97 C:173 12.66 -14.65 C:134 17.33 -11.66 C:124 17.33 -7.36 C:72 17.33 -8.77 C:40 12.66 -12.38 C:36 16.06 -10.94 C 14.83 -11.66 C:47 14.83 -13.11 C:89 13.49 -13.52 27 1 -1 29 2 -2 3 21 1 28 4 -1 30 5 -2 6 21 2 7 22 2 8 23 2 9 13 1 9 24 2 10 11 2 10 20 1 11 25 1 12 20 1 12 25 2 13 30 1 14 17 1 14 27 1 15 26 1 15 28 1 16 27 1 16 29 1 17 23 1 18 22 1 18 26 1 19 21 1 31 19 -2 22 24 1 23 31 1 24 28 1 26 25 -1 27 31 1 28 29 1 29 30 1 30 31 1', 'C22H24O7', 400.247, 'C', 'ph52_1335_1a', 2311, '', '', '1', 1, NULL, NULL),
(8514, 'Baenzigeroside A', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:2]16[CH2:3]O[C:18](=O)[C@:4]1(O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O)[C@:5]5([CH3:19])[CH2:6][CH:7]=[C:8]4[C:17](=O)O[C@H:12]([c:13]3[cH:14][cH:15]o[cH:16]3)[CH2:11][C@@:9]4([CH3:20])[C@:10]5([H])[CH2:1]6', '[H][C@]16COC(=O)[C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]5(C)CC=C4C(=O)O[C@H](c3ccoc3)C[C@@]4(C)[C@]5([H])C6', '[H][C@:41]16[CH2:74]O[C:174](=O)[C@:91]1(O[C@@H:100]2O[C@H:76]([CH2:62]O)[C@@H:70](O)[C@H:77](O)[C@H:74]2O)[C@:48]5([CH3:21])[CH2:31][CH:133]=[C:134]4[C:170](=O)O[C@H:71]([c:124]3[cH:109][cH:144]o[cH:140]3)[CH2:44][C@@:34]4([CH3:28])[C@:50]5([H])[CH2:35]6', '39 44 H 12.55 -9.90 H 15.20 -8.94 C:20 16.43 -10.67 C:19 15.23 -12.84 O 20.17 -9.99 O 13.47 -14.27 O 10.92 -16.74 O 16.97 -17.45 O 14.55 -18.85 O 16.97 -14.65 C:7 17.70 -11.41 C:15 18.38 -3.50 C:14 18.95 -4.85 C:16 16.57 -4.82 C:106 12.13 -17.45 C:6 16.43 -12.14 C:3 11.71 -11.13 C:11 16.43 -7.82 C:1 13.86 -9.55 O 11.71 -12.52 O 18.95 -7.86 O 13.35 -15.35 O 14.55 -13.25 O 17.04 -3.48 C:17 18.95 -9.28 C:18 13.04 -12.95 C:8 17.70 -9.97 C:13 17.70 -5.67 C:103 15.76 -16.75 C:104 14.55 -17.45 C:102 15.76 -15.35 C:12 17.70 -7.08 C:105 13.35 -16.75 C:101 14.55 -14.65 C:2 13.04 -10.69 C:10 15.20 -9.97 C:9 16.43 -9.25 C:5 15.20 -11.41 C:4 13.86 -11.82 35 1 -1 36 2 -2 37 3 -1 38 4 -2 5 25 2 6 26 2 7 15 1 29 8 -1 30 9 -2 31 10 -2 11 16 1 11 27 2 12 13 2 12 24 1 13 28 1 14 24 1 14 28 2 33 15 -1 16 38 1 17 20 1 17 35 1 18 32 1 18 37 1 19 35 1 19 36 1 20 26 1 21 25 1 21 32 1 22 33 1 22 34 1 34 23 -1 39 23 -2 25 27 1 26 39 1 27 37 1 32 28 -1 29 30 1 29 31 1 30 33 1 31 34 1 35 39 1 36 37 1 36 38 1 38 39 1', '39 44 H 12.55 -9.90 H 15.20 -8.94 C 16.43 -10.67 C 15.23 -12.84 O 20.17 -9.99 O 13.47 -14.27 O 10.92 -16.74 O 16.97 -17.45 O 14.55 -18.85 O 16.97 -14.65 C 17.70 -11.41 C 18.38 -3.50 C 18.95 -4.85 C 16.57 -4.82 C 12.13 -17.45 C 16.43 -12.14 C 11.71 -11.13 C 16.43 -7.82 C 13.86 -9.55 O 11.71 -12.52 O 18.95 -7.86 O 13.35 -15.35 O 14.55 -13.25 O 17.04 -3.48 C 18.95 -9.28 C 13.04 -12.95 C 17.70 -9.97 C 17.70 -5.67 C 15.76 -16.75 C 14.55 -17.45 C 15.76 -15.35 C 17.70 -7.08 C 13.35 -16.75 C 14.55 -14.65 C 13.04 -10.69 C 15.20 -9.97 C 16.43 -9.25 C 15.20 -11.41 C 13.86 -11.82 35 1 -1 36 2 -2 37 3 -1 38 4 -2 5 25 2 6 26 2 7 15 1 29 8 -1 30 9 -2 31 10 -2 11 16 1 11 27 2 12 13 2 12 24 1 13 28 1 14 24 1 14 28 2 33 15 -1 16 38 1 17 20 1 17 35 1 18 32 1 18 37 1 19 35 1 19 36 1 20 26 1 21 25 1 21 32 1 22 33 1 22 34 1 34 23 -1 39 23 -2 25 27 1 26 39 1 27 37 1 32 28 -1 29 30 1 29 31 1 30 33 1 31 34 1 35 39 1 36 37 1 36 38 1 38 39 1', '39 44 H 12.55 -9.90 H 15.20 -8.94 C:28 16.43 -10.67 C:21 15.23 -12.84 O 20.17 -9.99 O 13.47 -14.27 O 10.92 -16.74 O 16.97 -17.45 O 14.55 -18.85 O 16.97 -14.65 C:133 17.70 -11.41 C:144 18.38 -3.50 C:109 18.95 -4.85 C:140 16.57 -4.82 C:62 12.13 -17.45 C:31 16.43 -12.14 C:74 11.71 -11.13 C:44 16.43 -7.82 C:35 13.86 -9.55 O 11.71 -12.52 O 18.95 -7.86 O 13.35 -15.35 O 14.55 -13.25 O 17.04 -3.48 C:170 18.95 -9.28 C:174 13.04 -12.95 C:134 17.70 -9.97 C:124 17.70 -5.67 C:77 15.76 -16.75 C:70 14.55 -17.45 C:74 15.76 -15.35 C:71 17.70 -7.08 C:76 13.35 -16.75 C:100 14.55 -14.65 C:41 13.04 -10.69 C:50 15.20 -9.97 C:34 16.43 -9.25 C:48 15.20 -11.41 C:91 13.86 -11.82 35 1 -1 36 2 -2 37 3 -1 38 4 -2 5 25 2 6 26 2 7 15 1 29 8 -1 30 9 -2 31 10 -2 11 16 1 11 27 2 12 13 2 12 24 1 13 28 1 14 24 1 14 28 2 33 15 -1 16 38 1 17 20 1 17 35 1 18 32 1 18 37 1 19 35 1 19 36 1 20 26 1 21 25 1 21 32 1 22 33 1 22 34 1 34 23 -1 39 23 -2 25 27 1 26 39 1 27 37 1 32 28 -1 29 30 1 29 31 1 30 33 1 31 34 1 35 39 1 36 37 1 36 38 1 38 39 1', 'C26H32O11', 520.287, 'C+D', 'ph52_1335_2', 2311, '', '', '1', 1, NULL, NULL),
(8515, 'Blepharolide A', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@@:4]46[CH:3]=[CH:2][CH2:1][C@:10]5([H])[C@@:9]3([CH3:20])[C@:11]2([H])[C@H:12]([c:13]1[cH:14][cH:15]o[cH:16]1)O[C:17](=O)[C@@:8]23[C@@H:7](O)[CH2:6][C@@:5]45[CH2:19]O[C:18]6=O', '[H][C@@]46C=CC[C@]5([H])[C@@]3(C)[C@]2([H])[C@H](c1ccoc1)OC(=O)[C@@]23[C@@H](O)C[C@@]45COC6=O', '[H][C@@:51]46[CH:120]=[CH:130][CH2:25][C@:42]5([H])[C@@:42]3([CH3:15])[C@:38]2([H])[C@H:74]([c:122]1[cH:109][cH:144]o[cH:140]1)O[C:176](=O)[C@@:30]23[C@@H:61](O)[CH2:41][C@@:43]45[CH2:69]O[C:177]6=O', '29 34 H 11.86 -14.47 H 13.96 -10.70 H 16.52 -9.22 C:20 15.27 -9.59 O 11.44 -16.04 O 18.32 -13.44 O 17.72 -13.92 C:2 11.44 -11.73 C:3 11.44 -13.20 C:15 19.67 -6.66 C:14 19.67 -8.06 C:16 17.50 -7.32 C:1 12.70 -11.00 C:19 14.82 -14.47 C:6 15.27 -13.93 O 14.10 -15.49 O 18.70 -10.96 O 18.32 -6.20 C:18 12.70 -15.31 C:17 17.87 -12.11 C:13 18.32 -8.48 C:7 16.52 -13.20 C:12 17.87 -9.82 C:4 12.70 -13.93 C:10 13.96 -11.73 C:11 16.52 -10.19 C:9 15.21 -11.00 C:5 13.96 -13.20 C:8 16.52 -11.73 24 1 -1 25 2 -1 26 3 -1 27 4 -2 5 19 2 6 20 2 22 7 -1 8 9 2 8 13 1 9 24 1 10 11 2 10 18 1 11 21 1 12 18 1 12 21 2 13 25 1 14 16 1 28 14 -2 15 22 1 15 28 1 16 19 1 17 20 1 17 23 1 19 24 1 29 20 -2 23 21 -2 22 29 1 23 26 1 24 28 1 25 27 1 25 28 1 26 27 1 26 29 1 27 29 1', '29 34 H 11.86 -14.47 H 13.96 -10.70 H 16.52 -9.22 C 15.27 -9.59 O 11.44 -16.04 O 18.32 -13.44 O 17.72 -13.92 C 11.44 -11.73 C 11.44 -13.20 C 19.67 -6.66 C 19.67 -8.06 C 17.50 -7.32 C 12.70 -11.00 C 14.82 -14.47 C 15.27 -13.93 O 14.10 -15.49 O 18.70 -10.96 O 18.32 -6.20 C 12.70 -15.31 C 17.87 -12.11 C 18.32 -8.48 C 16.52 -13.20 C 17.87 -9.82 C 12.70 -13.93 C 13.96 -11.73 C 16.52 -10.19 C 15.21 -11.00 C 13.96 -13.20 C 16.52 -11.73 24 1 -1 25 2 -1 26 3 -1 27 4 -2 5 19 2 6 20 2 22 7 -1 8 9 2 8 13 1 9 24 1 10 11 2 10 18 1 11 21 1 12 18 1 12 21 2 13 25 1 14 16 1 28 14 -2 15 22 1 15 28 1 16 19 1 17 20 1 17 23 1 19 24 1 29 20 -2 23 21 -2 22 29 1 23 26 1 24 28 1 25 27 1 25 28 1 26 27 1 26 29 1 27 29 1', '29 34 H 11.86 -14.47 H 13.96 -10.70 H 16.52 -9.22 C:15 15.27 -9.59 O 11.44 -16.04 O 18.32 -13.44 O 17.72 -13.92 C:130 11.44 -11.73 C:120 11.44 -13.20 C:144 19.67 -6.66 C:109 19.67 -8.06 C:140 17.50 -7.32 C:25 12.70 -11.00 C:69 14.82 -14.47 C:41 15.27 -13.93 O 14.10 -15.49 O 18.70 -10.96 O 18.32 -6.20 C:177 12.70 -15.31 C:176 17.87 -12.11 C:122 18.32 -8.48 C:61 16.52 -13.20 C:74 17.87 -9.82 C:51 12.70 -13.93 C:42 13.96 -11.73 C:38 16.52 -10.19 C:42 15.21 -11.00 C:43 13.96 -13.20 C:30 16.52 -11.73 24 1 -1 25 2 -1 26 3 -1 27 4 -2 5 19 2 6 20 2 22 7 -1 8 9 2 8 13 1 9 24 1 10 11 2 10 18 1 11 21 1 12 18 1 12 21 2 13 25 1 14 16 1 28 14 -2 15 22 1 15 28 1 16 19 1 17 20 1 17 23 1 19 24 1 29 20 -2 23 21 -2 22 29 1 23 26 1 24 28 1 25 27 1 25 28 1 26 27 1 26 29 1 27 29 1', 'C20H20O6', 356.234, 'M', 'ph52_1535_1', 218, '', '', '1', 1, NULL, NULL),
(8516, 'Blepharolide B', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@@:4]13[CH:3]=[CH:2][CH2:1][C@@:10]2([H])[C@@H:9]([CH3:20])[C:11]4=[C:8]([CH2:7][CH2:6][C@@:5]12[CH2:19]O[C:18]3=O)[C:17](=O)O[CH:12]4[c:13]5[cH:14][cH:15]o[cH:16]5', '[H][C@@]13C=CC[C@@]2([H])[C@@H](C)C4=C(CC[C@@]12COC3=O)C(=O)OC4c5ccoc5', '[H][C@@:51]13[CH:121]=[CH:129][CH2:28][C@@:39]2([H])[C@@H:37]([CH3:15])[C:167]4=[C:129]([CH2:19][CH2:36][C@@:45]12[CH2:72]O[C:175]3=O)[C:173](=O)O[CH:77]4[c:120]5[cH:108][cH:144]o[cH:141]5', '27 31 H 11.96 -14.33 H 14.09 -10.54 C:20 14.87 -9.33 O 19.59 -13.13 O 11.54 -15.92 C:2 11.54 -11.55 C:3 11.54 -13.04 C:15 17.83 -6.38 C:14 18.45 -7.66 C:16 16.17 -7.96 C:1 12.81 -10.81 C:7 16.59 -13.57 C:6 15.28 -13.78 C:19 14.96 -14.33 O 14.23 -15.37 O 18.86 -10.70 O 16.43 -6.57 C:17 18.60 -12.11 C:18 12.81 -15.19 C:8 17.21 -12.29 C:11 16.59 -11.02 C:13 17.42 -8.64 C:9 15.20 -10.70 C:12 17.61 -10.03 C:4 12.81 -13.78 C:10 14.09 -11.55 C:5 14.09 -13.04 25 1 -1 26 2 -2 23 3 -1 4 18 2 5 19 2 6 7 2 6 11 1 7 25 1 8 9 2 8 17 1 9 22 1 10 17 1 10 22 2 11 26 1 12 13 1 12 20 1 13 27 1 14 15 1 27 14 -2 15 19 1 16 18 1 16 24 1 18 20 1 19 25 1 20 21 2 21 23 1 21 24 1 22 24 1 23 26 1 25 27 1 26 27 1', '27 31 H 11.96 -14.33 H 14.09 -10.54 C 14.87 -9.33 O 19.59 -13.13 O 11.54 -15.92 C 11.54 -11.55 C 11.54 -13.04 C 17.83 -6.38 C 18.45 -7.66 C 16.17 -7.96 C 12.81 -10.81 C 16.59 -13.57 C 15.28 -13.78 C 14.96 -14.33 O 14.23 -15.37 O 18.86 -10.70 O 16.43 -6.57 C 18.60 -12.11 C 12.81 -15.19 C 17.21 -12.29 C 16.59 -11.02 C 17.42 -8.64 C 15.20 -10.70 C 17.61 -10.03 C 12.81 -13.78 C 14.09 -11.55 C 14.09 -13.04 25 1 -1 26 2 -2 23 3 -1 4 18 2 5 19 2 6 7 2 6 11 1 7 25 1 8 9 2 8 17 1 9 22 1 10 17 1 10 22 2 11 26 1 12 13 1 12 20 1 13 27 1 14 15 1 27 14 -2 15 19 1 16 18 1 16 24 1 18 20 1 19 25 1 20 21 2 21 23 1 21 24 1 22 24 1 23 26 1 25 27 1 26 27 1', '27 31 H 11.96 -14.33 H 14.09 -10.54 C:15 14.87 -9.33 O 19.59 -13.13 O 11.54 -15.92 C:129 11.54 -11.55 C:121 11.54 -13.04 C:144 17.83 -6.38 C:108 18.45 -7.66 C:141 16.17 -7.96 C:28 12.81 -10.81 C:19 16.59 -13.57 C:36 15.28 -13.78 C:72 14.96 -14.33 O 14.23 -15.37 O 18.86 -10.70 O 16.43 -6.57 C:173 18.60 -12.11 C:175 12.81 -15.19 C:129 17.21 -12.29 C:167 16.59 -11.02 C:120 17.42 -8.64 C:37 15.20 -10.70 C:77 17.61 -10.03 C:51 12.81 -13.78 C:39 14.09 -11.55 C:45 14.09 -13.04 25 1 -1 26 2 -2 23 3 -1 4 18 2 5 19 2 6 7 2 6 11 1 7 25 1 8 9 2 8 17 1 9 22 1 10 17 1 10 22 2 11 26 1 12 13 1 12 20 1 13 27 1 14 15 1 27 14 -2 15 19 1 16 18 1 16 24 1 18 20 1 19 25 1 20 21 2 21 23 1 21 24 1 22 24 1 23 26 1 25 27 1 26 27 1', 'C20H20O5', 340.227, 'C', 'ph52_1535_2', 218, '', '', '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
(8517, 'Inermes A', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:113]6%10[CH2:114][C@@H:115](O[C@@H:15]5[CH2:14][C@:13]4([H])[CH2:12][C@@:11]([H])([C@@:9]1([CH3:20])[C@H:8]([CH3:17])[CH2:7][C@H:6](O[C:6001]([CH3:6002])=O)[C@:5]2([CH2:19]O[C:19001]([CH3:19002])=O)[C@:10]1([H])[CH2:1][CH2:2][C@H:3](O[C:3001]([CH3:3002])=O)[C@:4]23[CH2:18]O3)O[C@:16]4([H])O5)O[C@@:116]6([H])O[C@:111]([H])([C@@:109]7([CH3:120])[C@H:108]([CH3:117])[CH2:107][C@H:106](O[C:106001]([CH3:106002])=O)[C@:105]8([CH2:119]O[C:119001]([CH3:119002])=O)[C@:110]7([H])[CH2:101][CH2:102][C@H:103](O[C:103001]([CH3:103002])=O)[C@:104]89[CH2:118]O9)[CH2:112]%10', '[H][C@]6%10C[C@@H](O[C@@H]5C[C@]4([H])C[C@@]([H])([C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@]1([H])CC[C@H](OC(C)=O)[C@]23CO3)O[C@]4([H])O5)O[C@@]6([H])O[C@]([H])([C@@]7(C)[C@H](C)C[C@H](OC(C)=O)[C@]8(COC(C)=O)[C@]7([H])CC[C@H](OC(C)=O)[C@]89CO9)C%10', '[H][C@:41]6%10[CH2:38][C@@H:104](O[C@@H:104]5[CH2:40][C@:41]4([H])[CH2:33][C@@:83]([H])([C@@:40]1([CH3:14])[C@H:36]([CH3:16])[CH2:33][C@H:71](O[C:170]([CH3:21])=O)[C@:46]2([CH2:63]O[C:171]([CH3:21])=O)[C@:48]1([H])[CH2:21][CH2:31][C@H:67](O[C:170]([CH3:21])=O)[C@:65]23[CH2:42]O3)O[C@:109]4([H])O5)O[C@@:107]6([H])O[C@:83]([H])([C@@:40]7([CH3:14])[C@H:36]([CH3:15])[CH2:33][C@H:71](O[C:170]([CH3:21])=O)[C@:46]8([CH2:63]O[C:171]([CH3:21])=O)[C@:48]7([H])[CH2:21][CH2:31][C@H:67](O[C:170]([CH3:21])=O)[C@:65]89[CH2:42]O9)[CH2:32]%10', '79 88 H 17.55 -7.26 H 13.72 -7.10 H 20.10 -9.76 H 11.29 -9.69 H 20.75 -7.26 H 10.47 -7.10 H 20.31 -10.43 H 10.91 -10.35 C:119002 21.51 -17.78 C:19002 9.65 -17.73 C:103002 26.31 -13.40 C:3002 4.88 -13.41 C:106002 17.97 -16.88 C:6002 13.29 -16.87 C:117 16.74 -10.63 C:17 14.51 -10.82 C:120 18.05 -9.91 C:20 13.14 -9.76 O 22.74 -15.68 O 8.46 -15.61 O 25.10 -11.30 O 6.09 -11.30 O 16.74 -14.81 O 14.51 -14.82 C:102 22.68 -11.30 C:2 8.51 -11.30 C:101 21.48 -10.63 C:1 9.71 -10.63 C:119 20.30 -14.29 C:19 10.89 -14.29 C:118 21.51 -14.80 C:18 9.71 -14.78 C:107 17.96 -12.70 C:7 13.29 -12.70 C:114 18.05 -5.98 C:14 13.29 -5.76 C:112 18.05 -8.57 C:12 13.29 -8.45 O 20.30 -15.67 O 10.89 -15.67 O 22.74 -14.10 O 8.51 -14.10 O 23.89 -13.40 O 7.30 -13.40 O 19.17 -14.80 O 12.09 -14.78 O 15.67 -4.46 O 20.24 -5.98 O 10.87 -5.76 O 20.24 -8.57 O 10.87 -8.45 C:119001 21.51 -16.38 C:19001 9.65 -16.33 C:103001 25.10 -12.70 C:3001 6.09 -12.70 C:106001 17.97 -15.48 C:6001 13.29 -15.48 C:108 17.97 -11.30 C:8 13.29 -11.30 C:115 19.16 -5.21 C:15 12.09 -4.94 C:103 22.68 -12.70 C:3 8.51 -12.70 C:106 19.17 -13.40 C:6 12.09 -13.40 C:113 18.47 -7.26 C:13 12.77 -7.10 C:111 19.17 -9.33 C:11 12.09 -9.26 C:116 19.84 -7.26 C:16 11.38 -7.10 C:110 20.30 -11.30 C:10 10.89 -11.30 C:109 19.17 -10.63 C:9 12.09 -10.63 C:104 21.51 -13.40 C:4 9.71 -13.40 C:105 20.30 -12.70 C:5 10.89 -12.70 66 1 -2 67 2 -1 68 3 -1 69 4 -2 70 5 -2 71 6 -1 72 7 -2 73 8 -1 9 52 1 10 53 1 11 54 1 12 55 1 13 56 1 14 57 1 58 15 -1 59 16 -2 74 17 -1 75 18 -2 19 52 2 20 53 2 21 54 2 22 55 2 23 56 2 24 57 2 25 27 1 25 62 1 26 28 1 26 63 1 27 72 1 28 73 1 29 39 1 78 29 -1 30 40 1 79 30 -2 31 41 1 76 31 -2 32 42 1 77 32 -1 33 58 1 33 64 1 34 59 1 34 65 1 35 60 1 35 66 1 36 61 1 36 67 1 37 66 1 37 68 1 38 67 1 38 69 1 39 52 1 40 53 1 41 76 1 42 77 1 43 54 1 62 43 -2 44 55 1 63 44 -1 45 56 1 64 45 -1 46 57 1 65 46 -2 60 47 -1 61 47 -2 48 60 1 48 70 1 49 61 1 49 71 1 50 68 1 50 70 1 51 69 1 51 71 1 58 74 1 59 75 1 62 76 1 63 77 1 64 78 1 65 79 1 66 70 1 67 71 1 68 74 1 69 75 1 72 74 1 72 78 1 73 75 1 73 79 1 76 78 1 77 79 1', '79 88 H 17.55 -7.26 H 13.72 -7.10 H 20.10 -9.76 H 11.29 -9.69 H 20.75 -7.26 H 10.47 -7.10 H 20.31 -10.43 H 10.91 -10.35 C 21.51 -17.78 C 9.65 -17.73 C 26.31 -13.40 C 4.88 -13.41 C 17.97 -16.88 C 13.29 -16.87 C 16.74 -10.63 C 14.51 -10.82 C 18.05 -9.91 C 13.14 -9.76 O 22.74 -15.68 O 8.46 -15.61 O 25.10 -11.30 O 6.09 -11.30 O 16.74 -14.81 O 14.51 -14.82 C 22.68 -11.30 C 8.51 -11.30 C 21.48 -10.63 C 9.71 -10.63 C 20.30 -14.29 C 10.89 -14.29 C 21.51 -14.80 C 9.71 -14.78 C 17.96 -12.70 C 13.29 -12.70 C 18.05 -5.98 C 13.29 -5.76 C 18.05 -8.57 C 13.29 -8.45 O 20.30 -15.67 O 10.89 -15.67 O 22.74 -14.10 O 8.51 -14.10 O 23.89 -13.40 O 7.30 -13.40 O 19.17 -14.80 O 12.09 -14.78 O 15.67 -4.46 O 20.24 -5.98 O 10.87 -5.76 O 20.24 -8.57 O 10.87 -8.45 C 21.51 -16.38 C 9.65 -16.33 C 25.10 -12.70 C 6.09 -12.70 C 17.97 -15.48 C 13.29 -15.48 C 17.97 -11.30 C 13.29 -11.30 C 19.16 -5.21 C 12.09 -4.94 C 22.68 -12.70 C 8.51 -12.70 C 19.17 -13.40 C 12.09 -13.40 C 18.47 -7.26 C 12.77 -7.10 C 19.17 -9.33 C 12.09 -9.26 C 19.84 -7.26 C 11.38 -7.10 C 20.30 -11.30 C 10.89 -11.30 C 19.17 -10.63 C 12.09 -10.63 C 21.51 -13.40 C 9.71 -13.40 C 20.30 -12.70 C 10.89 -12.70 66 1 -2 67 2 -1 68 3 -1 69 4 -2 70 5 -2 71 6 -1 72 7 -2 73 8 -1 9 52 1 10 53 1 11 54 1 12 55 1 13 56 1 14 57 1 58 15 -1 59 16 -2 74 17 -1 75 18 -2 19 52 2 20 53 2 21 54 2 22 55 2 23 56 2 24 57 2 25 27 1 25 62 1 26 28 1 26 63 1 27 72 1 28 73 1 29 39 1 78 29 -1 30 40 1 79 30 -2 31 41 1 76 31 -2 32 42 1 77 32 -1 33 58 1 33 64 1 34 59 1 34 65 1 35 60 1 35 66 1 36 61 1 36 67 1 37 66 1 37 68 1 38 67 1 38 69 1 39 52 1 40 53 1 41 76 1 42 77 1 43 54 1 62 43 -2 44 55 1 63 44 -1 45 56 1 64 45 -1 46 57 1 65 46 -2 60 47 -1 61 47 -2 48 60 1 48 70 1 49 61 1 49 71 1 50 68 1 50 70 1 51 69 1 51 71 1 58 74 1 59 75 1 62 76 1 63 77 1 64 78 1 65 79 1 66 70 1 67 71 1 68 74 1 69 75 1 72 74 1 72 78 1 73 75 1 73 79 1 76 78 1 77 79 1', '79 88 H 17.55 -7.26 H 13.72 -7.10 H 20.10 -9.76 H 11.29 -9.69 H 20.75 -7.26 H 10.47 -7.10 H 20.31 -10.43 H 10.91 -10.35 C:21 21.51 -17.78 C:21 9.65 -17.73 C:21 26.31 -13.40 C:21 4.88 -13.41 C:21 17.97 -16.88 C:21 13.29 -16.87 C:15 16.74 -10.63 C:16 14.51 -10.82 C:14 18.05 -9.91 C:14 13.14 -9.76 O 22.74 -15.68 O 8.46 -15.61 O 25.10 -11.30 O 6.09 -11.30 O 16.74 -14.81 O 14.51 -14.82 C:31 22.68 -11.30 C:31 8.51 -11.30 C:21 21.48 -10.63 C:21 9.71 -10.63 C:63 20.30 -14.29 C:63 10.89 -14.29 C:42 21.51 -14.80 C:42 9.71 -14.78 C:33 17.96 -12.70 C:33 13.29 -12.70 C:38 18.05 -5.98 C:40 13.29 -5.76 C:32 18.05 -8.57 C:33 13.29 -8.45 O 20.30 -15.67 O 10.89 -15.67 O 22.74 -14.10 O 8.51 -14.10 O 23.89 -13.40 O 7.30 -13.40 O 19.17 -14.80 O 12.09 -14.78 O 15.67 -4.46 O 20.24 -5.98 O 10.87 -5.76 O 20.24 -8.57 O 10.87 -8.45 C:171 21.51 -16.38 C:171 9.65 -16.33 C:170 25.10 -12.70 C:170 6.09 -12.70 C:170 17.97 -15.48 C:170 13.29 -15.48 C:36 17.97 -11.30 C:36 13.29 -11.30 C:104 19.16 -5.21 C:104 12.09 -4.94 C:67 22.68 -12.70 C:67 8.51 -12.70 C:71 19.17 -13.40 C:71 12.09 -13.40 C:41 18.47 -7.26 C:41 12.77 -7.10 C:83 19.17 -9.33 C:83 12.09 -9.26 C:107 19.84 -7.26 C:109 11.38 -7.10 C:48 20.30 -11.30 C:48 10.89 -11.30 C:40 19.17 -10.63 C:40 12.09 -10.63 C:65 21.51 -13.40 C:65 9.71 -13.40 C:46 20.30 -12.70 C:46 10.89 -12.70 66 1 -2 67 2 -1 68 3 -1 69 4 -2 70 5 -2 71 6 -1 72 7 -2 73 8 -1 9 52 1 10 53 1 11 54 1 12 55 1 13 56 1 14 57 1 58 15 -1 59 16 -2 74 17 -1 75 18 -2 19 52 2 20 53 2 21 54 2 22 55 2 23 56 2 24 57 2 25 27 1 25 62 1 26 28 1 26 63 1 27 72 1 28 73 1 29 39 1 78 29 -1 30 40 1 79 30 -2 31 41 1 76 31 -2 32 42 1 77 32 -1 33 58 1 33 64 1 34 59 1 34 65 1 35 60 1 35 66 1 36 61 1 36 67 1 37 66 1 37 68 1 38 67 1 38 69 1 39 52 1 40 53 1 41 76 1 42 77 1 43 54 1 62 43 -2 44 55 1 63 44 -1 45 56 1 64 45 -1 46 57 1 65 46 -2 60 47 -1 61 47 -2 48 60 1 48 70 1 49 61 1 49 71 1 50 68 1 50 70 1 51 69 1 51 71 1 58 74 1 59 75 1 62 76 1 63 77 1 64 78 1 65 79 1 66 70 1 67 71 1 68 74 1 69 75 1 72 74 1 72 78 1 73 75 1 73 79 1 76 78 1 77 79 1', 'C52H74O19', 1002.61, 'C', 'ph66_643_1', 1752, '', '', '1', 1, NULL, NULL),
(8518, '14,15-Dihydro-15b-methoxy-3-epicaryoptin', '', '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]([CH3:3002])=O)[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(C)=O)[C@]34CO4)C5', '[H][C@:40]15[CH2:38][C@H:104](O[CH3:54])O[C@@:107]1([H])O[C@:83]([H])([C@@:40]2([CH3:13])[C@H:35]([CH3:16])[CH2:33][C@H:71](O[C:170]([CH3:20])=O)[C@:46]3([CH2:61]O[C:171]([CH3:20])=O)[C@:48]2([H])[CH2:21][CH2:31][C@H:67](O[C:170]([CH3:20])=O)[C@:65]34[CH2:42]O4)[CH2:32]5', '41 45 H 19.73 -7.87 H 17.22 -10.53 H 16.37 -7.87 H 16.79 -11.21 C:15001 19.28 -3.53 C:19002 15.54 -18.78 C:3002 10.64 -14.35 C:6002 19.28 -17.90 C:17 20.54 -11.67 C:20 19.13 -10.60 O 14.31 -16.61 O 11.87 -12.17 O 20.54 -15.80 C:2 14.31 -12.17 C:1 15.54 -11.49 C:19 16.79 -15.26 C:18 15.54 -15.77 C:7 19.28 -13.61 C:14 19.28 -6.48 C:12 19.28 -9.26 O 18.04 -4.24 O 16.79 -16.67 O 14.31 -15.07 O 13.12 -14.34 O 18.04 -15.77 O 16.79 -6.48 O 16.79 -9.26 C:19001 15.54 -17.35 C:3001 11.87 -13.61 C:6001 19.28 -16.48 C:8 19.28 -12.17 C:15 18.04 -5.64 C:3 14.31 -13.61 C:6 18.04 -14.34 C:13 18.74 -7.87 C:11 18.04 -10.10 C:16 17.31 -7.87 C:10 16.79 -12.17 C:9 18.04 -11.49 C:4 15.54 -14.34 C:5 16.79 -13.61 35 1 -1 36 2 -2 37 3 -1 38 4 -1 5 21 1 6 28 1 7 29 1 8 30 1 31 9 -2 39 10 -2 11 28 2 12 29 2 13 30 2 14 15 1 14 33 1 15 38 1 16 22 1 41 16 -2 17 23 1 40 17 -1 18 31 1 18 34 1 19 32 1 19 35 1 20 35 1 20 36 1 32 21 -1 22 28 1 23 40 1 24 29 1 33 24 -1 25 30 1 34 25 -2 26 32 1 26 37 1 27 36 1 27 37 1 31 39 1 33 40 1 34 41 1 35 37 1 36 39 1 38 39 1 38 41 1 40 41 1', '41 45 H 19.73 -7.87 H 17.22 -10.53 H 16.37 -7.87 H 16.79 -11.21 C 19.28 -3.53 C 15.54 -18.78 C 10.64 -14.35 C 19.28 -17.90 C 20.54 -11.67 C 19.13 -10.60 O 14.31 -16.61 O 11.87 -12.17 O 20.54 -15.80 C 14.31 -12.17 C 15.54 -11.49 C 16.79 -15.26 C 15.54 -15.77 C 19.28 -13.61 C 19.28 -6.48 C 19.28 -9.26 O 18.04 -4.24 O 16.79 -16.67 O 14.31 -15.07 O 13.12 -14.34 O 18.04 -15.77 O 16.79 -6.48 O 16.79 -9.26 C 15.54 -17.35 C 11.87 -13.61 C 19.28 -16.48 C 19.28 -12.17 C 18.04 -5.64 C 14.31 -13.61 C 18.04 -14.34 C 18.74 -7.87 C 18.04 -10.10 C 17.31 -7.87 C 16.79 -12.17 C 18.04 -11.49 C 15.54 -14.34 C 16.79 -13.61 35 1 -1 36 2 -2 37 3 -1 38 4 -1 5 21 1 6 28 1 7 29 1 8 30 1 31 9 -2 39 10 -2 11 28 2 12 29 2 13 30 2 14 15 1 14 33 1 15 38 1 16 22 1 41 16 -2 17 23 1 40 17 -1 18 31 1 18 34 1 19 32 1 19 35 1 20 35 1 20 36 1 32 21 -1 22 28 1 23 40 1 24 29 1 33 24 -1 25 30 1 34 25 -2 26 32 1 26 37 1 27 36 1 27 37 1 31 39 1 33 40 1 34 41 1 35 37 1 36 39 1 38 39 1 38 41 1 40 41 1', '41 45 H 19.73 -7.87 H 17.22 -10.53 H 16.37 -7.87 H 16.79 -11.21 C:54 19.28 -3.53 C:20 15.54 -18.78 C:20 10.64 -14.35 C:20 19.28 -17.90 C:16 20.54 -11.67 C:13 19.13 -10.60 O 14.31 -16.61 O 11.87 -12.17 O 20.54 -15.80 C:31 14.31 -12.17 C:21 15.54 -11.49 C:61 16.79 -15.26 C:42 15.54 -15.77 C:33 19.28 -13.61 C:38 19.28 -6.48 C:32 19.28 -9.26 O 18.04 -4.24 O 16.79 -16.67 O 14.31 -15.07 O 13.12 -14.34 O 18.04 -15.77 O 16.79 -6.48 O 16.79 -9.26 C:171 15.54 -17.35 C:170 11.87 -13.61 C:170 19.28 -16.48 C:35 19.28 -12.17 C:104 18.04 -5.64 C:67 14.31 -13.61 C:71 18.04 -14.34 C:40 18.74 -7.87 C:83 18.04 -10.10 C:107 17.31 -7.87 C:48 16.79 -12.17 C:40 18.04 -11.49 C:65 15.54 -14.34 C:46 16.79 -13.61 35 1 -1 36 2 -2 37 3 -1 38 4 -1 5 21 1 6 28 1 7 29 1 8 30 1 31 9 -2 39 10 -2 11 28 2 12 29 2 13 30 2 14 15 1 14 33 1 15 38 1 16 22 1 41 16 -2 17 23 1 40 17 -1 18 31 1 18 34 1 19 32 1 19 35 1 20 35 1 20 36 1 32 21 -1 22 28 1 23 40 1 24 29 1 33 24 -1 25 30 1 34 25 -2 26 32 1 26 37 1 27 36 1 27 37 1 31 39 1 33 40 1 34 41 1 35 37 1 36 39 1 38 39 1 38 41 1 40 41 1', 'C27H40O10', 524.315, 'C', 'ph66_643_3', 1752, '', '', '1', 1, NULL, NULL),
(8519, '4,15-Dihydro-15-hydroxy-3-epicaryoptin', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:13]15[CH2:14][C@H:15](O)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]([CH3:3002])=O)[C@:4]34[CH2:18]O4)[CH2:12]5', '[H][C@]15C[C@H](O)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(C)=O)[C@]34CO4)C5', '[H][C@:41]15[CH2:40][C@H:98](O)O[C@@:110]1([H])O[C@:84]([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([CH2:61]O[C:171]([CH3:21])=O)[C@:48]2([H])[CH2:21][CH2:31][C@H:67](O[C:170]([CH3:21])=O)[C@:65]34[CH2:43]O4)[CH2:33]5', '40 44 H 19.73 -7.87 H 17.22 -10.53 H 16.37 -7.87 H 16.79 -11.21 C:19002 15.54 -18.78 C:3002 10.64 -14.35 C:6002 19.28 -17.90 C:17 20.54 -11.67 C:20 19.13 -10.60 O 14.31 -16.61 O 11.87 -12.17 O 20.54 -15.80 O 18.04 -4.24 C:2 14.31 -12.17 C:1 15.54 -11.49 C:19 16.79 -15.26 C:18 15.54 -15.77 C:7 19.28 -13.61 C:14 19.28 -6.48 C:12 19.28 -9.26 O 16.79 -16.67 O 14.31 -15.07 O 13.12 -14.34 O 18.04 -15.77 O 16.79 -6.48 O 16.79 -9.26 C:19001 15.54 -17.35 C:3001 11.87 -13.61 C:6001 19.28 -16.48 C:8 19.28 -12.17 C:15 18.04 -5.64 C:3 14.31 -13.61 C:6 18.04 -14.34 C:13 18.74 -7.87 C:11 18.04 -10.10 C:16 17.31 -7.87 C:10 16.79 -12.17 C:9 18.04 -11.49 C:4 15.54 -14.34 C:5 16.79 -13.61 34 1 -1 35 2 -2 36 3 -1 37 4 -1 5 27 1 6 28 1 7 29 1 30 8 -2 38 9 -2 10 27 2 11 28 2 12 29 2 31 13 -1 14 15 1 14 32 1 15 37 1 16 21 1 40 16 -2 17 22 1 39 17 -1 18 30 1 18 33 1 19 31 1 19 34 1 20 34 1 20 35 1 21 27 1 22 39 1 23 28 1 32 23 -1 24 29 1 33 24 -2 25 31 1 25 36 1 26 35 1 26 36 1 30 38 1 32 39 1 33 40 1 34 36 1 35 38 1 37 38 1 37 40 1 39 40 1', '40 44 H 19.73 -7.87 H 17.22 -10.53 H 16.37 -7.87 H 16.79 -11.21 C 15.54 -18.78 C 10.64 -14.35 C 19.28 -17.90 C 20.54 -11.67 C 19.13 -10.60 O 14.31 -16.61 O 11.87 -12.17 O 20.54 -15.80 O 18.04 -4.24 C 14.31 -12.17 C 15.54 -11.49 C 16.79 -15.26 C 15.54 -15.77 C 19.28 -13.61 C 19.28 -6.48 C 19.28 -9.26 O 16.79 -16.67 O 14.31 -15.07 O 13.12 -14.34 O 18.04 -15.77 O 16.79 -6.48 O 16.79 -9.26 C 15.54 -17.35 C 11.87 -13.61 C 19.28 -16.48 C 19.28 -12.17 C 18.04 -5.64 C 14.31 -13.61 C 18.04 -14.34 C 18.74 -7.87 C 18.04 -10.10 C 17.31 -7.87 C 16.79 -12.17 C 18.04 -11.49 C 15.54 -14.34 C 16.79 -13.61 34 1 -1 35 2 -2 36 3 -1 37 4 -1 5 27 1 6 28 1 7 29 1 30 8 -2 38 9 -2 10 27 2 11 28 2 12 29 2 31 13 -1 14 15 1 14 32 1 15 37 1 16 21 1 40 16 -2 17 22 1 39 17 -1 18 30 1 18 33 1 19 31 1 19 34 1 20 34 1 20 35 1 21 27 1 22 39 1 23 28 1 32 23 -1 24 29 1 33 24 -2 25 31 1 25 36 1 26 35 1 26 36 1 30 38 1 32 39 1 33 40 1 34 36 1 35 38 1 37 38 1 37 40 1 39 40 1', '40 44 H 19.73 -7.87 H 17.22 -10.53 H 16.37 -7.87 H 16.79 -11.21 C:21 15.54 -18.78 C:21 10.64 -14.35 C:21 19.28 -17.90 C:16 20.54 -11.67 C:14 19.13 -10.60 O 14.31 -16.61 O 11.87 -12.17 O 20.54 -15.80 O 18.04 -4.24 C:31 14.31 -12.17 C:21 15.54 -11.49 C:61 16.79 -15.26 C:43 15.54 -15.77 C:33 19.28 -13.61 C:40 19.28 -6.48 C:33 19.28 -9.26 O 16.79 -16.67 O 14.31 -15.07 O 13.12 -14.34 O 18.04 -15.77 O 16.79 -6.48 O 16.79 -9.26 C:171 15.54 -17.35 C:170 11.87 -13.61 C:170 19.28 -16.48 C:36 19.28 -12.17 C:98 18.04 -5.64 C:67 14.31 -13.61 C:71 18.04 -14.34 C:41 18.74 -7.87 C:84 18.04 -10.10 C:110 17.31 -7.87 C:48 16.79 -12.17 C:40 18.04 -11.49 C:65 15.54 -14.34 C:46 16.79 -13.61 34 1 -1 35 2 -2 36 3 -1 37 4 -1 5 27 1 6 28 1 7 29 1 30 8 -2 38 9 -2 10 27 2 11 28 2 12 29 2 31 13 -1 14 15 1 14 32 1 15 37 1 16 21 1 40 16 -2 17 22 1 39 17 -1 18 30 1 18 33 1 19 31 1 19 34 1 20 34 1 20 35 1 21 27 1 22 39 1 23 28 1 32 23 -1 24 29 1 33 24 -2 25 31 1 25 36 1 26 35 1 26 36 1 30 38 1 32 39 1 33 40 1 34 36 1 35 38 1 37 38 1 37 40 1 39 40 1', 'C26H38O10', 510.304, 'C', 'ph66_643_4', 1752, '', '', '1', 1, NULL, NULL),
(8520, 'Teusandrin A', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[CH3:19002][C:19001](=O)O[CH2:19][C@@:5]34[C@@H:6](O[C:6001]([CH3:6002])=O)[CH2:7][C@:8]([CH3:17])(O)[C@:9]2([CH2:11][C@@H:12]([c:13]1[cH:14][cH:15]o[cH:16]1)O[C:20]2=O)[C@@:10]3(O)[CH2:1][CH2:2][CH2:3][C@:4]45[CH2:18]O5', 'CC(=O)OC[C@@]34[C@@H](OC(C)=O)C[C@](C)(O)[C@]2(C[C@@H](c1ccoc1)OC2=O)[C@@]3(O)CCC[C@]45CO5', '[CH3:21][C:170](=O)O[CH2:64][C@@:50]34[C@@H:67](O[C:171]([CH3:21])=O)[CH2:38][C@:76]([CH3:26])(O)[C@:59]2([CH2:35][C@@H:72]([c:125]1[cH:108][cH:144]o[cH:140]1)O[C:175]2=O)[C@@:82]3(O)[CH2:30][CH2:19][CH2:31][C@:63]45[CH2:52]O5', '34 38 C:19002 13.64 -17.49 C:6002 17.29 -16.57 C:17 18.53 -10.26 O 12.43 -15.40 O 18.49 -14.48 O 18.32 -9.79 O 18.72 -11.61 O 14.84 -9.96 C:15 13.72 -4.83 C:14 14.84 -5.64 C:16 13.07 -7.01 C:2 12.41 -10.96 C:3 12.41 -12.38 C:1 13.64 -10.26 C:18 13.64 -14.50 C:19 14.84 -13.99 C:7 17.29 -12.38 C:11 14.91 -9.45 O 14.84 -15.40 O 12.41 -13.79 O 16.05 -14.49 O 16.71 -8.07 O 12.59 -5.68 C:19001 13.64 -16.09 C:6001 17.29 -15.18 C:20 17.18 -9.41 C:13 14.46 -6.98 C:12 15.32 -8.10 C:6 16.05 -13.09 C:8 17.29 -10.96 C:4 13.64 -13.09 C:10 14.84 -10.96 C:9 16.05 -10.26 C:5 14.84 -12.38 1 24 1 2 25 1 30 3 -2 4 24 2 5 25 2 6 26 2 30 7 -1 32 8 -1 9 10 2 9 23 1 10 27 1 11 23 1 11 27 2 12 13 1 12 14 1 13 31 1 14 32 1 15 20 1 31 15 -1 16 19 1 34 16 -2 17 29 1 17 30 1 18 28 1 33 18 -1 19 24 1 20 31 1 21 25 1 29 21 -2 22 26 1 22 28 1 33 26 -2 28 27 -1 29 34 1 30 33 1 31 34 1 32 33 1 32 34 1', '34 38 C 13.64 -17.49 C 17.29 -16.57 C 18.53 -10.26 O 12.43 -15.40 O 18.49 -14.48 O 18.32 -9.79 O 18.72 -11.61 O 14.84 -9.96 C 13.72 -4.83 C 14.84 -5.64 C 13.07 -7.01 C 12.41 -10.96 C 12.41 -12.38 C 13.64 -10.26 C 13.64 -14.50 C 14.84 -13.99 C 17.29 -12.38 C 14.91 -9.45 O 14.84 -15.40 O 12.41 -13.79 O 16.05 -14.49 O 16.71 -8.07 O 12.59 -5.68 C 13.64 -16.09 C 17.29 -15.18 C 17.18 -9.41 C 14.46 -6.98 C 15.32 -8.10 C 16.05 -13.09 C 17.29 -10.96 C 13.64 -13.09 C 14.84 -10.96 C 16.05 -10.26 C 14.84 -12.38 1 24 1 2 25 1 30 3 -2 4 24 2 5 25 2 6 26 2 30 7 -1 32 8 -1 9 10 2 9 23 1 10 27 1 11 23 1 11 27 2 12 13 1 12 14 1 13 31 1 14 32 1 15 20 1 31 15 -1 16 19 1 34 16 -2 17 29 1 17 30 1 18 28 1 33 18 -1 19 24 1 20 31 1 21 25 1 29 21 -2 22 26 1 22 28 1 33 26 -2 28 27 -1 29 34 1 30 33 1 31 34 1 32 33 1 32 34 1', '34 38 C:21 13.64 -17.49 C:21 17.29 -16.57 C:26 18.53 -10.26 O 12.43 -15.40 O 18.49 -14.48 O 18.32 -9.79 O 18.72 -11.61 O 14.84 -9.96 C:144 13.72 -4.83 C:108 14.84 -5.64 C:140 13.07 -7.01 C:19 12.41 -10.96 C:31 12.41 -12.38 C:30 13.64 -10.26 C:52 13.64 -14.50 C:64 14.84 -13.99 C:38 17.29 -12.38 C:35 14.91 -9.45 O 14.84 -15.40 O 12.41 -13.79 O 16.05 -14.49 O 16.71 -8.07 O 12.59 -5.68 C:170 13.64 -16.09 C:171 17.29 -15.18 C:175 17.18 -9.41 C:125 14.46 -6.98 C:72 15.32 -8.10 C:67 16.05 -13.09 C:76 17.29 -10.96 C:63 13.64 -13.09 C:82 14.84 -10.96 C:59 16.05 -10.26 C:50 14.84 -12.38 1 24 1 2 25 1 30 3 -2 4 24 2 5 25 2 6 26 2 30 7 -1 32 8 -1 9 10 2 9 23 1 10 27 1 11 23 1 11 27 2 12 13 1 12 14 1 13 31 1 14 32 1 15 20 1 31 15 -1 16 19 1 34 16 -2 17 29 1 17 30 1 18 28 1 33 18 -1 19 24 1 20 31 1 21 25 1 29 21 -2 22 26 1 22 28 1 33 26 -2 28 27 -1 29 34 1 30 33 1 31 34 1 32 33 1 32 34 1', 'C24H30O10', 478.251, 'C', 'ph45_1653_3', 470, '', '', '1', 1, NULL, NULL),
(8521, 'Teusandrin B', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[CH3:19002][C:19001](=O)O[CH2:19][C@@:5]34[C@@H:6](O)[CH2:7][C@:8]([CH3:17])(O)[C@:9]2([CH2:11][C@@H:12]([c:13]1[cH:14][cH:15]o[cH:16]1)O[C:20]2=O)[C@@:10]3(O)[CH2:1][CH2:2][CH2:3][C@:4]45[CH2:18]O5', 'CC(=O)OC[C@@]34[C@@H](O)C[C@](C)(O)[C@]2(C[C@@H](c1ccoc1)OC2=O)[C@@]3(O)CCC[C@]45CO5', '[CH3:21][C:171](=O)O[CH2:64][C@@:50]34[C@@H:66](O)[CH2:40][C@:77]([CH3:27])(O)[C@:60]2([CH2:35][C@@H:72]([c:125]1[cH:108][cH:144]o[cH:140]1)O[C:174]2=O)[C@@:82]3(O)[CH2:29][CH2:19][CH2:31][C@:65]45[CH2:52]O5', '31 35 C:19002 13.65 -17.50 C:17 18.55 -10.27 O 12.44 -15.41 O 18.34 -9.80 O 16.06 -14.50 O 18.74 -11.62 O 14.85 -9.97 C:15 13.73 -4.83 C:14 14.85 -5.64 C:16 13.08 -7.02 C:2 12.42 -10.97 C:3 12.44 -12.39 C:1 13.65 -10.27 C:18 13.65 -14.51 C:19 14.85 -14.00 C:7 17.30 -12.39 C:11 14.92 -9.46 O 14.85 -15.41 O 12.44 -13.80 O 16.72 -8.08 O 12.60 -5.68 C:19001 13.65 -16.10 C:20 17.19 -9.42 C:13 14.47 -6.99 C:6 16.06 -13.10 C:12 15.33 -8.11 C:8 17.30 -10.97 C:4 13.65 -13.10 C:10 14.85 -10.97 C:9 16.06 -10.27 C:5 14.85 -12.39 1 22 1 27 2 -2 3 22 2 4 23 2 25 5 -2 27 6 -1 29 7 -1 8 9 2 8 21 1 9 24 1 10 21 1 10 24 2 11 12 1 11 13 1 12 28 1 13 29 1 14 19 1 28 14 -1 15 18 1 31 15 -2 16 25 1 16 27 1 17 26 1 30 17 -1 18 22 1 19 28 1 20 23 1 20 26 1 30 23 -2 26 24 -1 25 31 1 27 30 1 28 31 1 29 30 1 29 31 1', '31 35 C 13.65 -17.50 C 18.55 -10.27 O 12.44 -15.41 O 18.34 -9.80 O 16.06 -14.50 O 18.74 -11.62 O 14.85 -9.97 C 13.73 -4.83 C 14.85 -5.64 C 13.08 -7.02 C 12.42 -10.97 C 12.44 -12.39 C 13.65 -10.27 C 13.65 -14.51 C 14.85 -14.00 C 17.30 -12.39 C 14.92 -9.46 O 14.85 -15.41 O 12.44 -13.80 O 16.72 -8.08 O 12.60 -5.68 C 13.65 -16.10 C 17.19 -9.42 C 14.47 -6.99 C 16.06 -13.10 C 15.33 -8.11 C 17.30 -10.97 C 13.65 -13.10 C 14.85 -10.97 C 16.06 -10.27 C 14.85 -12.39 1 22 1 27 2 -2 3 22 2 4 23 2 25 5 -2 27 6 -1 29 7 -1 8 9 2 8 21 1 9 24 1 10 21 1 10 24 2 11 12 1 11 13 1 12 28 1 13 29 1 14 19 1 28 14 -1 15 18 1 31 15 -2 16 25 1 16 27 1 17 26 1 30 17 -1 18 22 1 19 28 1 20 23 1 20 26 1 30 23 -2 26 24 -1 25 31 1 27 30 1 28 31 1 29 30 1 29 31 1', '31 35 C:21 13.65 -17.50 C:27 18.55 -10.27 O 12.44 -15.41 O 18.34 -9.80 O 16.06 -14.50 O 18.74 -11.62 O 14.85 -9.97 C:144 13.73 -4.83 C:108 14.85 -5.64 C:140 13.08 -7.02 C:19 12.42 -10.97 C:31 12.44 -12.39 C:29 13.65 -10.27 C:52 13.65 -14.51 C:64 14.85 -14.00 C:40 17.30 -12.39 C:35 14.92 -9.46 O 14.85 -15.41 O 12.44 -13.80 O 16.72 -8.08 O 12.60 -5.68 C:171 13.65 -16.10 C:174 17.19 -9.42 C:125 14.47 -6.99 C:66 16.06 -13.10 C:72 15.33 -8.11 C:77 17.30 -10.97 C:65 13.65 -13.10 C:82 14.85 -10.97 C:60 16.06 -10.27 C:50 14.85 -12.39 1 22 1 27 2 -2 3 22 2 4 23 2 25 5 -2 27 6 -1 29 7 -1 8 9 2 8 21 1 9 24 1 10 21 1 10 24 2 11 12 1 11 13 1 12 28 1 13 29 1 14 19 1 28 14 -1 15 18 1 31 15 -2 16 25 1 16 27 1 17 26 1 30 17 -1 18 22 1 19 28 1 20 23 1 20 26 1 30 23 -2 26 24 -1 25 31 1 27 30 1 28 31 1 29 30 1 29 31 1', 'C22H28O9', 436.23, 'C', 'ph45_1653_4', 470, '', '', '1', 1, NULL, NULL),
(8522, 'Teusandrin D', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[CH3:17][C@@H:8]3[CH2:7][C@H:6](O)[C@@:5]12[CH2:19]O[C@:4]1([CH2:18]O)[CH2:3][CH2:2][CH2:1][C@:10]2(O)[C@@:9]35[CH2:11][C@@H:12]([c:13]4[cH:14][cH:15]o[cH:16]4)O[C:20]5=O', 'C[C@@H]3C[C@H](O)[C@@]12CO[C@]1(CO)CCC[C@]2(O)[C@@]35C[C@@H](c4ccoc4)OC5=O', '[CH3:18][C@@H:35]3[CH2:36][C@H:67](O)[C@@:59]12[CH2:71]O[C@:17]1([CH2:67]O)[CH2:32][CH2:16][CH2:32][C@:92]2(O)[C@@:54]35[CH2:37][C@@H:74]([c:127]4[cH:109][cH:146]o[cH:141]4)O[C:179]5=O', '27 31 C:17 19.24 -11.72 O 19.24 -11.25 O 11.89 -14.59 O 16.75 -15.98 O 15.55 -11.42 C:15 14.42 -6.31 C:14 15.55 -7.11 C:16 13.76 -8.48 C:2 13.11 -12.43 C:18 13.11 -15.28 C:3 13.11 -13.85 C:1 14.33 -11.72 C:19 15.58 -15.28 C:7 18.01 -13.85 C:11 15.58 -10.91 O 14.33 -15.98 O 17.42 -9.54 O 13.29 -7.16 C:20 17.87 -10.86 C:13 15.16 -8.45 C:8 18.01 -12.43 C:6 16.75 -14.57 C:12 16.03 -9.57 C:4 14.33 -14.57 C:10 15.55 -12.43 C:9 16.75 -11.72 C:5 15.55 -13.85 21 1 -2 2 19 2 3 10 1 22 4 -2 25 5 -1 6 7 2 6 18 1 7 20 1 8 18 1 8 20 2 9 11 1 9 12 1 24 10 -1 11 24 1 12 25 1 13 16 1 27 13 -2 14 21 1 14 22 1 15 23 1 26 15 -1 24 16 -2 17 19 1 17 23 1 26 19 -2 23 20 -1 21 26 1 22 27 1 24 27 1 25 26 1 25 27 1', '27 31 C 19.24 -11.72 O 19.24 -11.25 O 11.89 -14.59 O 16.75 -15.98 O 15.55 -11.42 C 14.42 -6.31 C 15.55 -7.11 C 13.76 -8.48 C 13.11 -12.43 C 13.11 -15.28 C 13.11 -13.85 C 14.33 -11.72 C 15.58 -15.28 C 18.01 -13.85 C 15.58 -10.91 O 14.33 -15.98 O 17.42 -9.54 O 13.29 -7.16 C 17.87 -10.86 C 15.16 -8.45 C 18.01 -12.43 C 16.75 -14.57 C 16.03 -9.57 C 14.33 -14.57 C 15.55 -12.43 C 16.75 -11.72 C 15.55 -13.85 21 1 -2 2 19 2 3 10 1 22 4 -2 25 5 -1 6 7 2 6 18 1 7 20 1 8 18 1 8 20 2 9 11 1 9 12 1 24 10 -1 11 24 1 12 25 1 13 16 1 27 13 -2 14 21 1 14 22 1 15 23 1 26 15 -1 24 16 -2 17 19 1 17 23 1 26 19 -2 23 20 -1 21 26 1 22 27 1 24 27 1 25 26 1 25 27 1', '27 31 C:18 19.24 -11.72 O 19.24 -11.25 O 11.89 -14.59 O 16.75 -15.98 O 15.55 -11.42 C:146 14.42 -6.31 C:109 15.55 -7.11 C:141 13.76 -8.48 C:16 13.11 -12.43 C:67 13.11 -15.28 C:32 13.11 -13.85 C:32 14.33 -11.72 C:71 15.58 -15.28 C:36 18.01 -13.85 C:37 15.58 -10.91 O 14.33 -15.98 O 17.42 -9.54 O 13.29 -7.16 C:179 17.87 -10.86 C:127 15.16 -8.45 C:35 18.01 -12.43 C:67 16.75 -14.57 C:74 16.03 -9.57 C:17 14.33 -14.57 C:92 15.55 -12.43 C:54 16.75 -11.72 C:59 15.55 -13.85 21 1 -2 2 19 2 3 10 1 22 4 -2 25 5 -1 6 7 2 6 18 1 7 20 1 8 18 1 8 20 2 9 11 1 9 12 1 24 10 -1 11 24 1 12 25 1 13 16 1 27 13 -2 14 21 1 14 22 1 15 23 1 26 15 -1 24 16 -2 17 19 1 17 23 1 26 19 -2 23 20 -1 21 26 1 22 27 1 24 27 1 25 26 1 25 27 1', 'C20H26O7', 378.21, 'C', 'ph45_1653_6', 484, '', '', '1', 1, NULL, NULL),
(8523, 'Teusandrin F', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[CH3:17][C@@H:8]3[CH2:7][C@H:6](O)[C@@:5]1([CH2:19]O)[C@@:4]2([CH2:18]O)[CH2:3][CH2:2][CH2:1][C@:10]1(O2)[C@@:9]35[CH2:11][C@@H:12]([c:13]4[cH:14][cH:15]o[cH:16]4)O[C:20]5=O', 'C[C@@H]3C[C@H](O)[C@@]1(CO)[C@@]2(CO)CCC[C@]1(O2)[C@@]35C[C@@H](c4ccoc4)OC5=O', '[CH3:17][C@@H:38]3[CH2:36][C@H:73](O)[C@@:56]1([CH2:61]O)[C@@:89]2([CH2:65]O)[CH2:25][CH2:16][CH2:27][C@:89]1(O2)[C@@:56]35[CH2:36][C@@H:75]([c:127]4[cH:109][cH:146]o[cH:141]4)O[C:179]5=O', '27 31 C:17 18.62 -11.36 O 18.62 -10.90 O 12.56 -16.26 O 15.01 -16.26 O 16.15 -15.56 C:15 13.86 -6.00 C:14 15.01 -6.80 C:16 13.20 -8.15 C:2 12.53 -12.06 C:18 13.76 -15.57 C:19 15.01 -14.88 C:3 12.56 -13.46 C:1 13.76 -11.36 C:7 17.40 -13.46 C:11 14.98 -10.56 O 16.82 -9.20 O 13.76 -12.79 O 12.74 -6.85 C:20 17.26 -10.51 C:13 14.59 -8.12 C:8 17.40 -12.06 C:6 16.15 -14.17 C:12 15.43 -9.23 C:4 13.76 -14.17 C:10 15.01 -12.06 C:9 16.15 -11.36 C:5 15.01 -13.46 21 1 -2 2 19 2 3 10 1 4 11 1 22 5 -2 6 7 2 6 18 1 7 20 1 8 18 1 8 20 2 9 12 1 9 13 1 24 10 -2 27 11 -2 12 24 1 13 25 1 14 21 1 14 22 1 15 23 1 26 15 -1 16 19 1 16 23 1 17 24 1 25 17 -1 26 19 -2 23 20 -1 21 26 1 22 27 1 24 27 1 25 26 1 25 27 1', '27 31 C 18.62 -11.36 O 18.62 -10.90 O 12.56 -16.26 O 15.01 -16.26 O 16.15 -15.56 C 13.86 -6.00 C 15.01 -6.80 C 13.20 -8.15 C 12.53 -12.06 C 13.76 -15.57 C 15.01 -14.88 C 12.56 -13.46 C 13.76 -11.36 C 17.40 -13.46 C 14.98 -10.56 O 16.82 -9.20 O 13.76 -12.79 O 12.74 -6.85 C 17.26 -10.51 C 14.59 -8.12 C 17.40 -12.06 C 16.15 -14.17 C 15.43 -9.23 C 13.76 -14.17 C 15.01 -12.06 C 16.15 -11.36 C 15.01 -13.46 21 1 -2 2 19 2 3 10 1 4 11 1 22 5 -2 6 7 2 6 18 1 7 20 1 8 18 1 8 20 2 9 12 1 9 13 1 24 10 -2 27 11 -2 12 24 1 13 25 1 14 21 1 14 22 1 15 23 1 26 15 -1 16 19 1 16 23 1 17 24 1 25 17 -1 26 19 -2 23 20 -1 21 26 1 22 27 1 24 27 1 25 26 1 25 27 1', '27 31 C:17 18.62 -11.36 O 18.62 -10.90 O 12.56 -16.26 O 15.01 -16.26 O 16.15 -15.56 C:146 13.86 -6.00 C:109 15.01 -6.80 C:141 13.20 -8.15 C:16 12.53 -12.06 C:65 13.76 -15.57 C:61 15.01 -14.88 C:25 12.56 -13.46 C:27 13.76 -11.36 C:36 17.40 -13.46 C:36 14.98 -10.56 O 16.82 -9.20 O 13.76 -12.79 O 12.74 -6.85 C:179 17.26 -10.51 C:127 14.59 -8.12 C:38 17.40 -12.06 C:73 16.15 -14.17 C:75 15.43 -9.23 C:89 13.76 -14.17 C:89 15.01 -12.06 C:56 16.15 -11.36 C:56 15.01 -13.46 21 1 -2 2 19 2 3 10 1 4 11 1 22 5 -2 6 7 2 6 18 1 7 20 1 8 18 1 8 20 2 9 12 1 9 13 1 24 10 -2 27 11 -2 12 24 1 13 25 1 14 21 1 14 22 1 15 23 1 26 15 -1 16 19 1 16 23 1 17 24 1 25 17 -1 26 19 -2 23 20 -1 21 26 1 22 27 1 24 27 1 25 26 1 25 27 1', 'C20H26O7', 378.21, 'C', 'ph45_1653_8', 484, '', '', '1', 1, NULL, NULL),
(8524, '', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[CH3:18002][C:18001](=O)O[CH2:18][C@@:4]35[CH2:3][CH2:2][CH2:1][C@:10]4(O)[C@@:9]2([CH2:11][C@@H:12]([c:13]1[cH:14][cH:15]o[cH:16]1)O[C:20]2=O)[C@@:8]([CH3:17])(O)[CH2:7][C@H:6](O[C:6001]([CH3:6002])=O)[C@@:5]34[CH2:19]O5', 'CC(=O)OC[C@@]35CCC[C@]4(O)[C@@]2(C[C@@H](c1ccoc1)OC2=O)[C@@](C)(O)C[C@H](OC(C)=O)[C@@]34CO5', '[CH3:21][C:171](=O)O[CH2:68][C@@:76]35[CH2:30][CH2:15][CH2:30][C@:88]4(O)[C@@:60]2([CH2:34][C@@H:13]([c:125]1[cH:108][cH:144]o[cH:140]1)O[C:176]2=O)[C@@:78]([CH3:27])(O)[CH2:37][C@H:68](O[C:171]([CH3:22])=O)[C@@:51]34[CH2:71]O5', '34 38 C:18002 10.70 -13.57 C:6002 19.17 -17.04 C:17 20.46 -10.66 O 11.94 -15.65 O 20.41 -14.96 O 20.46 -10.19 O 20.46 -12.08 O 16.79 -10.36 C:15 15.66 -5.25 C:14 16.79 -6.05 C:16 15.00 -7.42 C:2 14.35 -11.38 C:3 14.32 -12.80 C:1 15.57 -10.66 C:18 14.35 -14.23 C:19 16.82 -14.23 C:7 19.25 -12.80 C:11 16.82 -9.85 O 13.13 -13.54 O 15.57 -14.93 O 17.99 -14.93 O 18.66 -8.48 O 14.53 -6.10 C:18001 11.94 -14.25 C:6001 19.17 -15.64 C:20 19.11 -9.80 C:13 16.40 -7.39 C:12 17.27 -8.51 C:6 17.99 -13.52 C:8 19.25 -11.38 C:4 15.57 -13.52 C:10 16.79 -11.38 C:9 17.99 -10.66 C:5 16.79 -12.80 1 24 1 2 25 1 30 3 -2 4 24 2 5 25 2 6 26 2 30 7 -1 32 8 -1 9 10 2 9 23 1 10 27 1 11 23 1 11 27 2 12 13 1 12 14 1 13 31 1 14 32 1 15 19 1 31 15 -1 16 20 1 34 16 -2 17 29 1 17 30 1 18 28 1 33 18 -1 19 24 1 31 20 -2 21 25 1 29 21 -2 22 26 1 22 28 1 33 26 -2 28 27 -1 29 34 1 30 33 1 31 34 1 32 33 1 32 34 1', '34 38 C 10.70 -13.57 C 19.17 -17.04 C 20.46 -10.66 O 11.94 -15.65 O 20.41 -14.96 O 20.46 -10.19 O 20.46 -12.08 O 16.79 -10.36 C 15.66 -5.25 C 16.79 -6.05 C 15.00 -7.42 C 14.35 -11.38 C 14.32 -12.80 C 15.57 -10.66 C 14.35 -14.23 C 16.82 -14.23 C 19.25 -12.80 C 16.82 -9.85 O 13.13 -13.54 O 15.57 -14.93 O 17.99 -14.93 O 18.66 -8.48 O 14.53 -6.10 C 11.94 -14.25 C 19.17 -15.64 C 19.11 -9.80 C 16.40 -7.39 C 17.27 -8.51 C 17.99 -13.52 C 19.25 -11.38 C 15.57 -13.52 C 16.79 -11.38 C 17.99 -10.66 C 16.79 -12.80 1 24 1 2 25 1 30 3 -2 4 24 2 5 25 2 6 26 2 30 7 -1 32 8 -1 9 10 2 9 23 1 10 27 1 11 23 1 11 27 2 12 13 1 12 14 1 13 31 1 14 32 1 15 19 1 31 15 -1 16 20 1 34 16 -2 17 29 1 17 30 1 18 28 1 33 18 -1 19 24 1 31 20 -2 21 25 1 29 21 -2 22 26 1 22 28 1 33 26 -2 28 27 -1 29 34 1 30 33 1 31 34 1 32 33 1 32 34 1', '34 38 C:21 10.70 -13.57 C:22 19.17 -17.04 C:27 20.46 -10.66 O 11.94 -15.65 O 20.41 -14.96 O 20.46 -10.19 O 20.46 -12.08 O 16.79 -10.36 C:144 15.66 -5.25 C:108 16.79 -6.05 C:140 15.00 -7.42 C:15 14.35 -11.38 C:30 14.32 -12.80 C:30 15.57 -10.66 C:68 14.35 -14.23 C:71 16.82 -14.23 C:37 19.25 -12.80 C:34 16.82 -9.85 O 13.13 -13.54 O 15.57 -14.93 O 17.99 -14.93 O 18.66 -8.48 O 14.53 -6.10 C:171 11.94 -14.25 C:171 19.17 -15.64 C:176 19.11 -9.80 C:125 16.40 -7.39 C:13 17.27 -8.51 C:68 17.99 -13.52 C:78 19.25 -11.38 C:76 15.57 -13.52 C:88 16.79 -11.38 C:60 17.99 -10.66 C:51 16.79 -12.80 1 24 1 2 25 1 30 3 -2 4 24 2 5 25 2 6 26 2 30 7 -1 32 8 -1 9 10 2 9 23 1 10 27 1 11 23 1 11 27 2 12 13 1 12 14 1 13 31 1 14 32 1 15 19 1 31 15 -1 16 20 1 34 16 -2 17 29 1 17 30 1 18 28 1 33 18 -1 19 24 1 31 20 -2 21 25 1 29 21 -2 22 26 1 22 28 1 33 26 -2 28 27 -1 29 34 1 30 33 1 31 34 1 32 33 1 32 34 1', 'C24H30O10', 478.251, 'C', 'ph45_1653_9', 484, '', '', '1', 1, NULL, NULL),
(8525, '', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[CH3:18002][C:18001](=O)O[CH2:18][C@:4]14[CH2:3][CH2:2][CH2:1][C@:10]5(O1)[C@@:9]3([CH2:11][C@@H:12]([c:13]2[cH:14][cH:15]o[cH:16]2)O[C:20]3=O)[C@H:8]([CH3:17])[CH2:7][C:6](=O)[C@@:5]45[CH2:19]O[C:19001]([CH3:19002])=O', 'CC(=O)OC[C@]14CCC[C@]5(O1)[C@@]3(C[C@@H](c2ccoc2)OC3=O)[C@H](C)CC(=O)[C@@]45COC(C)=O', '[CH3:21][C:171](=O)O[CH2:66][C@:85]14[CH2:24][CH2:15][CH2:25][C@:89]5(O1)[C@@:53]3([CH2:35][C@@H:73]([c:125]2[cH:108][cH:144]o[cH:139]2)O[C:175]3=O)[C@H:34]([CH3:17])[CH2:45][C:209](=O)[C@@:61]45[CH2:62]O[C:170]([CH3:21])=O', '33 37 C:18002 11.33 -15.18 C:19002 17.43 -17.31 C:17 19.82 -10.31 O 12.55 -13.11 O 18.64 -15.22 O 17.36 -14.52 O 19.82 -9.85 C:15 15.05 -4.94 C:14 16.20 -5.74 C:16 14.40 -7.10 C:2 13.76 -11.01 C:3 13.76 -12.42 C:1 14.95 -10.31 C:18 14.95 -14.53 C:19 16.20 -13.84 C:7 18.64 -12.42 C:11 16.20 -9.51 O 13.76 -15.21 O 16.20 -15.21 O 18.03 -8.15 O 14.95 -11.75 O 13.94 -5.79 C:18001 12.55 -14.51 C:19001 17.43 -15.91 C:6 17.36 -13.13 C:20 18.47 -9.46 C:13 15.78 -7.07 C:8 18.64 -11.01 C:12 16.63 -8.18 C:4 14.95 -13.13 C:10 16.17 -11.01 C:9 17.36 -10.31 C:5 16.20 -12.42 1 23 1 2 24 1 28 3 -2 4 23 2 5 24 2 6 25 2 7 26 2 8 9 2 8 22 1 9 27 1 10 22 1 10 27 2 11 12 1 11 13 1 12 30 1 13 31 1 14 18 1 30 14 -2 15 19 1 33 15 -2 16 25 1 16 28 1 17 29 1 32 17 -1 18 23 1 19 24 1 20 26 1 20 29 1 21 30 1 31 21 -1 25 33 1 32 26 -2 29 27 -1 28 32 1 30 33 1 31 32 1 31 33 1', '33 37 C 11.33 -15.18 C 17.43 -17.31 C 19.82 -10.31 O 12.55 -13.11 O 18.64 -15.22 O 17.36 -14.52 O 19.82 -9.85 C 15.05 -4.94 C 16.20 -5.74 C 14.40 -7.10 C 13.76 -11.01 C 13.76 -12.42 C 14.95 -10.31 C 14.95 -14.53 C 16.20 -13.84 C 18.64 -12.42 C 16.20 -9.51 O 13.76 -15.21 O 16.20 -15.21 O 18.03 -8.15 O 14.95 -11.75 O 13.94 -5.79 C 12.55 -14.51 C 17.43 -15.91 C 17.36 -13.13 C 18.47 -9.46 C 15.78 -7.07 C 18.64 -11.01 C 16.63 -8.18 C 14.95 -13.13 C 16.17 -11.01 C 17.36 -10.31 C 16.20 -12.42 1 23 1 2 24 1 28 3 -2 4 23 2 5 24 2 6 25 2 7 26 2 8 9 2 8 22 1 9 27 1 10 22 1 10 27 2 11 12 1 11 13 1 12 30 1 13 31 1 14 18 1 30 14 -2 15 19 1 33 15 -2 16 25 1 16 28 1 17 29 1 32 17 -1 18 23 1 19 24 1 20 26 1 20 29 1 21 30 1 31 21 -1 25 33 1 32 26 -2 29 27 -1 28 32 1 30 33 1 31 32 1 31 33 1', '33 37 C:21 11.33 -15.18 C:21 17.43 -17.31 C:17 19.82 -10.31 O 12.55 -13.11 O 18.64 -15.22 O 17.36 -14.52 O 19.82 -9.85 C:144 15.05 -4.94 C:108 16.20 -5.74 C:139 14.40 -7.10 C:15 13.76 -11.01 C:24 13.76 -12.42 C:25 14.95 -10.31 C:66 14.95 -14.53 C:62 16.20 -13.84 C:45 18.64 -12.42 C:35 16.20 -9.51 O 13.76 -15.21 O 16.20 -15.21 O 18.03 -8.15 O 14.95 -11.75 O 13.94 -5.79 C:171 12.55 -14.51 C:170 17.43 -15.91 C:209 17.36 -13.13 C:175 18.47 -9.46 C:125 15.78 -7.07 C:34 18.64 -11.01 C:73 16.63 -8.18 C:85 14.95 -13.13 C:89 16.17 -11.01 C:53 17.36 -10.31 C:61 16.20 -12.42 1 23 1 2 24 1 28 3 -2 4 23 2 5 24 2 6 25 2 7 26 2 8 9 2 8 22 1 9 27 1 10 22 1 10 27 2 11 12 1 11 13 1 12 30 1 13 31 1 14 18 1 30 14 -2 15 19 1 33 15 -2 16 25 1 16 28 1 17 29 1 32 17 -1 18 23 1 19 24 1 20 26 1 20 29 1 21 30 1 31 21 -1 25 33 1 32 26 -2 29 27 -1 28 32 1 30 33 1 31 32 1 31 33 1', 'C24H28O9', 460.251, 'C', 'ph45_1653_11', 484, '', '', '1', 1, NULL, NULL),
(8526, '1a,3b-Dihydroxybauer-7-en-28-oic acid', '', 'Terpenoids', 'Triterpenoids', 'Baueranes', '[H][C@:8]23[CH2:7][CH2:6][C@@:5]1([H])[C@:4]([CH3:24])([CH3:23])[C@@H:3](O)[CH2:2][C@H:1](O)[C@:10]1([CH3:25])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]4([CH3:27])[C@:14]3([CH3:26])[CH2:15][CH2:16][C@@:17]5([C:28](=O)O)[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@H:19]([CH3:29])[C@@:18]45[H]', '[H][C@]23CC[C@@]1([H])[C@](C)(C)[C@@H](O)C[C@H](O)[C@]1(C)[C@@]2([H])CC[C@]4(C)[C@]3(C)CC[C@@]5(C(=O)O)CC[C@@H](C)[C@H](C)[C@@]45[H]', '[H][C@:145]23[CH2:115][CH2:24][C@@:43]1([H])[C@:39]([CH3:28])([CH3:15])[C@@H:71](O)[CH2:35][C@H:70](O)[C@:39]1([CH3:13])[C@@:43]2([H])[CH2:28][CH2:32][C@:37]4([CH3:21])[C@:41]3([CH3:23])[CH2:15][CH2:32][C@@:44]5([C:182](=O)O)[CH2:26][CH2:29][C@@H:36]([CH3:23])[C@H:32]([CH3:21])[C@@:48]45[H]', '38 42 H 15.54 -11.73 H 13.07 -15.27 H 14.31 -13.04 H 18.01 -11.07 C:30 19.27 -6.23 C:29 16.76 -7.66 C:24 10.90 -16.06 C:23 12.66 -16.06 C:26 16.76 -13.42 C:27 16.76 -9.14 C:25 13.07 -11.28 O 20.49 -12.67 O 21.70 -10.59 O 9.38 -14.84 O 11.83 -10.59 C:21 20.49 -8.39 C:7 15.54 -14.15 C:6 14.31 -14.86 C:11 14.31 -10.59 C:12 15.54 -9.84 C:15 18.01 -12.73 C:22 20.49 -9.84 C:16 19.27 -12.00 C:2 10.60 -12.73 C:28 20.49 -11.28 C:20 19.27 -7.66 C:19 18.01 -8.39 C:3 10.60 -14.15 C:1 11.83 -12.00 C:4 11.83 -14.84 C:8 15.54 -12.73 C:5 13.07 -14.15 C:9 14.31 -12.00 C:14 16.76 -12.00 C:13 16.76 -10.59 C:18 18.01 -9.84 C:10 13.07 -12.73 C:17 19.27 -10.59 31 1 -2 32 2 -2 33 3 -2 36 4 -1 26 5 -2 27 6 -1 30 7 -1 30 8 -2 34 9 -1 35 10 -2 37 11 -1 12 25 2 13 25 1 28 14 -1 29 15 -2 16 22 1 16 26 1 17 18 1 17 31 1 18 32 1 19 20 1 19 33 1 20 35 1 21 23 1 21 34 1 22 38 1 23 38 1 24 28 1 24 29 1 38 25 -1 26 27 1 27 36 1 28 30 1 29 37 1 30 32 1 31 33 1 31 34 1 32 37 1 33 37 1 34 35 1 35 36 1 36 38 1', '38 42 H 15.54 -11.73 H 13.07 -15.27 H 14.31 -13.04 H 18.01 -11.07 C 19.27 -6.23 C 16.76 -7.66 C 10.90 -16.06 C 12.66 -16.06 C 16.76 -13.42 C 16.76 -9.14 C 13.07 -11.28 O 20.49 -12.67 O 21.70 -10.59 O 9.38 -14.84 O 11.83 -10.59 C 20.49 -8.39 C 15.54 -14.15 C 14.31 -14.86 C 14.31 -10.59 C 15.54 -9.84 C 18.01 -12.73 C 20.49 -9.84 C 19.27 -12.00 C 10.60 -12.73 C 20.49 -11.28 C 19.27 -7.66 C 18.01 -8.39 C 10.60 -14.15 C 11.83 -12.00 C 11.83 -14.84 C 15.54 -12.73 C 13.07 -14.15 C 14.31 -12.00 C 16.76 -12.00 C 16.76 -10.59 C 18.01 -9.84 C 13.07 -12.73 C 19.27 -10.59 31 1 -2 32 2 -2 33 3 -2 36 4 -1 26 5 -2 27 6 -1 30 7 -1 30 8 -2 34 9 -1 35 10 -2 37 11 -1 12 25 2 13 25 1 28 14 -1 29 15 -2 16 22 1 16 26 1 17 18 1 17 31 1 18 32 1 19 20 1 19 33 1 20 35 1 21 23 1 21 34 1 22 38 1 23 38 1 24 28 1 24 29 1 38 25 -1 26 27 1 27 36 1 28 30 1 29 37 1 30 32 1 31 33 1 31 34 1 32 37 1 33 37 1 34 35 1 35 36 1 36 38 1', '38 42 H 15.54 -11.73 H 13.07 -15.27 H 14.31 -13.04 H 18.01 -11.07 C:23 19.27 -6.23 C:21 16.76 -7.66 C:28 10.90 -16.06 C:15 12.66 -16.06 C:23 16.76 -13.42 C:21 16.76 -9.14 C:13 13.07 -11.28 O 20.49 -12.67 O 21.70 -10.59 O 9.38 -14.84 O 11.83 -10.59 C:29 20.49 -8.39 C:115 15.54 -14.15 C:24 14.31 -14.86 C:28 14.31 -10.59 C:32 15.54 -9.84 C:15 18.01 -12.73 C:26 20.49 -9.84 C:32 19.27 -12.00 C:35 10.60 -12.73 C:182 20.49 -11.28 C:36 19.27 -7.66 C:32 18.01 -8.39 C:71 10.60 -14.15 C:70 11.83 -12.00 C:39 11.83 -14.84 C:145 15.54 -12.73 C:43 13.07 -14.15 C:43 14.31 -12.00 C:41 16.76 -12.00 C:37 16.76 -10.59 C:48 18.01 -9.84 C:39 13.07 -12.73 C:44 19.27 -10.59 31 1 -2 32 2 -2 33 3 -2 36 4 -1 26 5 -2 27 6 -1 30 7 -1 30 8 -2 34 9 -1 35 10 -2 37 11 -1 12 25 2 13 25 1 28 14 -1 29 15 -2 16 22 1 16 26 1 17 18 1 17 31 1 18 32 1 19 20 1 19 33 1 20 35 1 21 23 1 21 34 1 22 38 1 23 38 1 24 28 1 24 29 1 38 25 -1 26 27 1 27 36 1 28 30 1 29 37 1 30 32 1 31 33 1 31 34 1 32 37 1 33 37 1 34 35 1 35 36 1 36 38 1', 'C30H50O4', 474.35, 'D', 'np04_2124_1', 634, '', '', '1', 1, NULL, NULL),
(8527, '3b-Hydroxybauer-7-en-28-oic acid', '', 'Terpenoids', 'Triterpenoids', 'Baueranes', '[H][C@@:5]45[CH2:6][CH2:7][C@@:8]1([H])[C@:9]([H])([CH2:11][CH2:12][C@:13]2([CH3:27])[C@:14]1([CH3:26])[CH2:15][CH2:16][C@@:17]3([C:28](=O)O)[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@H:19]([CH3:29])[C@@:18]23[H])[C@@:10]4([CH3:25])[CH2:1][CH2:2][C@H:3](O)[C@@:4]5([CH3:24])[CH3:23]', '[H][C@@]45CC[C@@]1([H])[C@]([H])(CC[C@]2(C)[C@]1(C)CC[C@@]3(C(=O)O)CC[C@@H](C)[C@H](C)[C@@]23[H])[C@@]4(C)CC[C@H](O)[C@@]5(C)C', '[H][C@@:50]45[CH2:24][CH2:116][C@@:144]1([H])[C@:47]([H])([CH2:28][CH2:32][C@:37]2([CH3:21])[C@:41]1([CH3:23])[CH2:16][CH2:32][C@@:44]3([C:181](=O)O)[CH2:26][CH2:29][C@@H:36]([CH3:23])[C@H:32]([CH3:21])[C@@:48]23[H])[C@@:35]4([CH3:13])[CH2:36][CH2:27][C@H:77](O)[C@@:38]5([CH3:28])[CH3:15]', '37 41 H 13.07 -15.27 H 14.31 -13.04 H 15.55 -11.73 H 18.02 -11.07 C:30 19.28 -6.23 C:29 16.77 -7.67 C:24 10.90 -16.06 C:23 12.66 -16.06 C:25 13.07 -11.28 C:26 16.77 -13.42 C:27 16.77 -9.14 O 20.49 -12.67 O 21.70 -10.59 O 9.38 -14.84 C:21 20.49 -8.40 C:2 10.60 -12.73 C:1 11.83 -12.00 C:6 14.31 -14.84 C:7 15.55 -14.15 C:11 14.31 -10.59 C:12 15.55 -9.84 C:15 18.02 -12.73 C:22 20.49 -9.84 C:16 19.28 -12.00 C:28 20.49 -11.28 C:20 19.28 -7.67 C:19 18.02 -8.40 C:3 10.60 -14.15 C:4 11.83 -14.84 C:5 13.07 -14.15 C:9 14.31 -12.00 C:8 15.55 -12.73 C:10 13.07 -12.73 C:14 16.77 -12.00 C:13 16.77 -10.59 C:18 18.02 -9.84 C:17 19.28 -10.59 30 1 -2 31 2 -2 32 3 -2 36 4 -1 26 5 -2 27 6 -1 29 7 -1 29 8 -2 33 9 -1 34 10 -1 35 11 -2 12 25 2 13 25 1 28 14 -1 15 23 1 15 26 1 16 17 1 16 28 1 17 33 1 18 19 1 18 30 1 19 32 1 20 21 1 20 31 1 21 35 1 22 24 1 22 34 1 23 37 1 24 37 1 37 25 -1 26 27 1 27 36 1 28 29 1 29 30 1 30 33 1 31 32 1 31 33 1 32 34 1 34 35 1 35 36 1 36 37 1', '37 41 H 13.07 -15.27 H 14.31 -13.04 H 15.55 -11.73 H 18.02 -11.07 C 19.28 -6.23 C 16.77 -7.67 C 10.90 -16.06 C 12.66 -16.06 C 13.07 -11.28 C 16.77 -13.42 C 16.77 -9.14 O 20.49 -12.67 O 21.70 -10.59 O 9.38 -14.84 C 20.49 -8.40 C 10.60 -12.73 C 11.83 -12.00 C 14.31 -14.84 C 15.55 -14.15 C 14.31 -10.59 C 15.55 -9.84 C 18.02 -12.73 C 20.49 -9.84 C 19.28 -12.00 C 20.49 -11.28 C 19.28 -7.67 C 18.02 -8.40 C 10.60 -14.15 C 11.83 -14.84 C 13.07 -14.15 C 14.31 -12.00 C 15.55 -12.73 C 13.07 -12.73 C 16.77 -12.00 C 16.77 -10.59 C 18.02 -9.84 C 19.28 -10.59 30 1 -2 31 2 -2 32 3 -2 36 4 -1 26 5 -2 27 6 -1 29 7 -1 29 8 -2 33 9 -1 34 10 -1 35 11 -2 12 25 2 13 25 1 28 14 -1 15 23 1 15 26 1 16 17 1 16 28 1 17 33 1 18 19 1 18 30 1 19 32 1 20 21 1 20 31 1 21 35 1 22 24 1 22 34 1 23 37 1 24 37 1 37 25 -1 26 27 1 27 36 1 28 29 1 29 30 1 30 33 1 31 32 1 31 33 1 32 34 1 34 35 1 35 36 1 36 37 1', '37 41 H 13.07 -15.27 H 14.31 -13.04 H 15.55 -11.73 H 18.02 -11.07 C:23 19.28 -6.23 C:21 16.77 -7.67 C:28 10.90 -16.06 C:15 12.66 -16.06 C:13 13.07 -11.28 C:23 16.77 -13.42 C:21 16.77 -9.14 O 20.49 -12.67 O 21.70 -10.59 O 9.38 -14.84 C:29 20.49 -8.40 C:27 10.60 -12.73 C:36 11.83 -12.00 C:24 14.31 -14.84 C:116 15.55 -14.15 C:28 14.31 -10.59 C:32 15.55 -9.84 C:16 18.02 -12.73 C:26 20.49 -9.84 C:32 19.28 -12.00 C:181 20.49 -11.28 C:36 19.28 -7.67 C:32 18.02 -8.40 C:77 10.60 -14.15 C:38 11.83 -14.84 C:50 13.07 -14.15 C:47 14.31 -12.00 C:144 15.55 -12.73 C:35 13.07 -12.73 C:41 16.77 -12.00 C:37 16.77 -10.59 C:48 18.02 -9.84 C:44 19.28 -10.59 30 1 -2 31 2 -2 32 3 -2 36 4 -1 26 5 -2 27 6 -1 29 7 -1 29 8 -2 33 9 -1 34 10 -1 35 11 -2 12 25 2 13 25 1 28 14 -1 15 23 1 15 26 1 16 17 1 16 28 1 17 33 1 18 19 1 18 30 1 19 32 1 20 21 1 20 31 1 21 35 1 22 24 1 22 34 1 23 37 1 24 37 1 37 25 -1 26 27 1 27 36 1 28 29 1 29 30 1 30 33 1 31 32 1 31 33 1 32 34 1 34 35 1 35 36 1 36 37 1', 'C30H50O3', 458.351, 'D', 'np04_2124_2', 634, '', '', '1', 1, NULL, NULL),
(8528, 'Inermes B', '', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:113]6%10[CH2:114][C@@H:115](O[C@@H:15]5[CH2:14][C@:13]4([H])[CH2:12][C@@:11]([H])([C@@:9]1([CH3:20])[C@H:8]([CH3:17])[CH2:7][C@H:6](O[C:6001]([CH3:6002])=O)[C@:5]2([CH2:19]O[C:19001]([CH3:19002])=O)[C@:10]1([H])[CH:1](O[CH3:1001])[CH2:2][C@H:3](O[C:3001]([CH3:3002])=O)[C@:4]23[CH2:18]O3)O[C@:16]4([H])O5)O[C@@:116]6([H])O[C@:111]([H])([C@@:109]7([CH3:120])[C@H:108]([CH3:117])[CH2:107][C@H:106](O[C:106001]([CH3:106002])=O)[C@:105]8([CH2:119]O[C:119001]([CH3:119002])=O)[C@:110]7([H])[CH2:101][CH2:102][C@H:103](O[C:103001]([CH3:103002])=O)[C@:104]89[CH2:118]O9)[CH2:112]%10', '[H][C@]6%10C[C@@H](O[C@@H]5C[C@]4([H])C[C@@]([H])([C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@]1([H])C(OC)C[C@H](OC(C)=O)[C@]23CO3)O[C@]4([H])O5)O[C@@]6([H])O[C@]([H])([C@@]7(C)[C@H](C)C[C@H](OC(C)=O)[C@]8(COC(C)=O)[C@]7([H])CC[C@H](OC(C)=O)[C@]89CO9)C%10', '[H][C@:41]6%10[CH2:38][C@@H:104](O[C@@H:104]5[CH2:40][C@:41]4([H])[CH2:33][C@@:83]([H])([C@@:40]1([CH3:14])[C@H:36]([CH3:16])[CH2:32][C@H:71](O[C:170]([CH3:21])=O)[C@:46]2([CH2:63]O[C:171]([CH3:21])=O)[C@:48]1([H])[CH:71](O[CH3:55])[CH2:33][C@H:67](O[C:170]([CH3:21])=O)[C@:65]23[CH2:43]O3)O[C@:109]4([H])O5)O[C@@:107]6([H])O[C@:83]([H])([C@@:40]7([CH3:14])[C@H:36]([CH3:15])[CH2:32][C@H:71](O[C:170]([CH3:21])=O)[C@:46]8([CH2:63]O[C:171]([CH3:21])=O)[C@:48]7([H])[CH2:21][CH2:31][C@H:67](O[C:170]([CH3:21])=O)[C@:65]89[CH2:43]O9)[CH2:32]%10', '81 90 H 17.53 -7.31 H 13.71 -7.15 H 20.08 -9.80 H 11.27 -9.73 H 20.73 -7.31 H 10.46 -7.15 H 20.28 -10.47 H 10.87 -10.39 C:1001 8.41 -8.63 C:119002 21.49 -17.82 C:19002 9.65 -17.77 C:103002 26.30 -13.45 C:3002 4.88 -13.46 C:106002 17.95 -16.92 C:6002 13.28 -16.91 C:117 16.73 -10.67 C:17 14.50 -10.86 C:120 18.03 -9.95 C:20 13.13 -9.80 O 22.72 -15.73 O 8.46 -15.66 O 25.09 -11.34 O 6.09 -11.34 O 16.73 -14.86 O 14.50 -14.87 C:102 22.66 -11.34 C:101 21.49 -10.67 C:118 21.49 -14.85 C:18 9.65 -14.83 C:119 20.28 -14.34 C:19 10.87 -14.34 C:107 17.95 -12.74 C:7 13.28 -12.74 C:2 8.46 -11.34 C:114 18.03 -6.03 C:14 13.28 -5.81 C:112 18.03 -8.62 C:12 13.28 -8.50 O 9.65 -9.27 O 20.28 -15.72 O 10.87 -15.72 O 22.72 -14.15 O 8.46 -14.15 O 23.87 -13.45 O 7.30 -13.45 O 19.15 -14.85 O 12.07 -14.83 O 15.66 -4.51 O 20.22 -6.03 O 10.87 -5.81 O 20.22 -8.62 O 10.87 -8.50 C:119001 21.49 -16.43 C:19001 9.65 -16.38 C:103001 25.09 -12.74 C:3001 6.09 -12.74 C:106001 17.95 -15.53 C:6001 13.28 -15.53 C:108 17.95 -11.34 C:8 13.28 -11.34 C:115 19.15 -5.26 C:15 12.07 -4.99 C:103 22.66 -12.74 C:1 9.65 -10.67 C:3 8.46 -12.74 C:106 19.15 -13.45 C:6 12.07 -13.45 C:113 18.45 -7.31 C:13 12.75 -7.15 C:111 19.15 -9.38 C:11 12.07 -9.31 C:116 19.82 -7.31 C:16 11.36 -7.15 C:110 20.28 -11.34 C:10 10.87 -11.34 C:109 19.15 -10.67 C:9 12.07 -10.67 C:104 21.49 -13.45 C:4 9.65 -13.45 C:105 20.28 -12.74 C:5 10.87 -12.74 68 1 -2 69 2 -1 70 3 -1 71 4 -2 72 5 -2 73 6 -1 74 7 -2 75 8 -1 9 39 1 10 53 1 11 54 1 12 55 1 13 56 1 14 57 1 15 58 1 59 16 -1 60 17 -2 76 18 -1 77 19 -2 20 53 2 21 54 2 22 55 2 23 56 2 24 57 2 25 58 2 26 27 1 26 63 1 27 74 1 28 42 1 78 28 -2 29 43 1 79 29 -1 30 40 1 80 30 -1 31 41 1 81 31 -2 32 59 1 32 66 1 33 60 1 33 67 1 34 64 1 34 65 1 35 61 1 35 68 1 36 62 1 36 69 1 37 68 1 37 70 1 38 69 1 38 71 1 39 64 1 40 53 1 41 54 1 42 78 1 43 79 1 44 55 1 63 44 -2 45 56 1 65 45 -1 46 57 1 66 46 -1 47 58 1 67 47 -2 61 48 -1 62 48 -2 49 61 1 49 72 1 50 62 1 50 73 1 51 70 1 51 72 1 52 71 1 52 73 1 59 76 1 60 77 1 63 78 1 64 75 1 65 79 1 66 80 1 67 81 1 68 72 1 69 73 1 70 76 1 71 77 1 74 76 1 74 80 1 75 77 1 75 81 1 78 80 1 79 81 1', '81 90 H 17.53 -7.31 H 13.71 -7.15 H 20.08 -9.80 H 11.27 -9.73 H 20.73 -7.31 H 10.46 -7.15 H 20.28 -10.47 H 10.87 -10.39 C 8.41 -8.63 C 21.49 -17.82 C 9.65 -17.77 C 26.30 -13.45 C 4.88 -13.46 C 17.95 -16.92 C 13.28 -16.91 C 16.73 -10.67 C 14.50 -10.86 C 18.03 -9.95 C 13.13 -9.80 O 22.72 -15.73 O 8.46 -15.66 O 25.09 -11.34 O 6.09 -11.34 O 16.73 -14.86 O 14.50 -14.87 C 22.66 -11.34 C 21.49 -10.67 C 21.49 -14.85 C 9.65 -14.83 C 20.28 -14.34 C 10.87 -14.34 C 17.95 -12.74 C 13.28 -12.74 C 8.46 -11.34 C 18.03 -6.03 C 13.28 -5.81 C 18.03 -8.62 C 13.28 -8.50 O 9.65 -9.27 O 20.28 -15.72 O 10.87 -15.72 O 22.72 -14.15 O 8.46 -14.15 O 23.87 -13.45 O 7.30 -13.45 O 19.15 -14.85 O 12.07 -14.83 O 15.66 -4.51 O 20.22 -6.03 O 10.87 -5.81 O 20.22 -8.62 O 10.87 -8.50 C 21.49 -16.43 C 9.65 -16.38 C 25.09 -12.74 C 6.09 -12.74 C 17.95 -15.53 C 13.28 -15.53 C 17.95 -11.34 C 13.28 -11.34 C 19.15 -5.26 C 12.07 -4.99 C 22.66 -12.74 C 9.65 -10.67 C 8.46 -12.74 C 19.15 -13.45 C 12.07 -13.45 C 18.45 -7.31 C 12.75 -7.15 C 19.15 -9.38 C 12.07 -9.31 C 19.82 -7.31 C 11.36 -7.15 C 20.28 -11.34 C 10.87 -11.34 C 19.15 -10.67 C 12.07 -10.67 C 21.49 -13.45 C 9.65 -13.45 C 20.28 -12.74 C 10.87 -12.74 68 1 -2 69 2 -1 70 3 -1 71 4 -2 72 5 -2 73 6 -1 74 7 -2 75 8 -1 9 39 1 10 53 1 11 54 1 12 55 1 13 56 1 14 57 1 15 58 1 59 16 -1 60 17 -2 76 18 -1 77 19 -2 20 53 2 21 54 2 22 55 2 23 56 2 24 57 2 25 58 2 26 27 1 26 63 1 27 74 1 28 42 1 78 28 -2 29 43 1 79 29 -1 30 40 1 80 30 -1 31 41 1 81 31 -2 32 59 1 32 66 1 33 60 1 33 67 1 34 64 1 34 65 1 35 61 1 35 68 1 36 62 1 36 69 1 37 68 1 37 70 1 38 69 1 38 71 1 39 64 1 40 53 1 41 54 1 42 78 1 43 79 1 44 55 1 63 44 -2 45 56 1 65 45 -1 46 57 1 66 46 -1 47 58 1 67 47 -2 61 48 -1 62 48 -2 49 61 1 49 72 1 50 62 1 50 73 1 51 70 1 51 72 1 52 71 1 52 73 1 59 76 1 60 77 1 63 78 1 64 75 1 65 79 1 66 80 1 67 81 1 68 72 1 69 73 1 70 76 1 71 77 1 74 76 1 74 80 1 75 77 1 75 81 1 78 80 1 79 81 1', '81 90 H 17.53 -7.31 H 13.71 -7.15 H 20.08 -9.80 H 11.27 -9.73 H 20.73 -7.31 H 10.46 -7.15 H 20.28 -10.47 H 10.87 -10.39 C:55 8.41 -8.63 C:21 21.49 -17.82 C:21 9.65 -17.77 C:21 26.30 -13.45 C:21 4.88 -13.46 C:21 17.95 -16.92 C:21 13.28 -16.91 C:15 16.73 -10.67 C:16 14.50 -10.86 C:14 18.03 -9.95 C:14 13.13 -9.80 O 22.72 -15.73 O 8.46 -15.66 O 25.09 -11.34 O 6.09 -11.34 O 16.73 -14.86 O 14.50 -14.87 C:31 22.66 -11.34 C:21 21.49 -10.67 C:43 21.49 -14.85 C:43 9.65 -14.83 C:63 20.28 -14.34 C:63 10.87 -14.34 C:32 17.95 -12.74 C:32 13.28 -12.74 C:33 8.46 -11.34 C:38 18.03 -6.03 C:40 13.28 -5.81 C:32 18.03 -8.62 C:33 13.28 -8.50 O 9.65 -9.27 O 20.28 -15.72 O 10.87 -15.72 O 22.72 -14.15 O 8.46 -14.15 O 23.87 -13.45 O 7.30 -13.45 O 19.15 -14.85 O 12.07 -14.83 O 15.66 -4.51 O 20.22 -6.03 O 10.87 -5.81 O 20.22 -8.62 O 10.87 -8.50 C:171 21.49 -16.43 C:171 9.65 -16.38 C:170 25.09 -12.74 C:170 6.09 -12.74 C:170 17.95 -15.53 C:170 13.28 -15.53 C:36 17.95 -11.34 C:36 13.28 -11.34 C:104 19.15 -5.26 C:104 12.07 -4.99 C:67 22.66 -12.74 C:71 9.65 -10.67 C:67 8.46 -12.74 C:71 19.15 -13.45 C:71 12.07 -13.45 C:41 18.45 -7.31 C:41 12.75 -7.15 C:83 19.15 -9.38 C:83 12.07 -9.31 C:107 19.82 -7.31 C:109 11.36 -7.15 C:48 20.28 -11.34 C:48 10.87 -11.34 C:40 19.15 -10.67 C:40 12.07 -10.67 C:65 21.49 -13.45 C:65 9.65 -13.45 C:46 20.28 -12.74 C:46 10.87 -12.74 68 1 -2 69 2 -1 70 3 -1 71 4 -2 72 5 -2 73 6 -1 74 7 -2 75 8 -1 9 39 1 10 53 1 11 54 1 12 55 1 13 56 1 14 57 1 15 58 1 59 16 -1 60 17 -2 76 18 -1 77 19 -2 20 53 2 21 54 2 22 55 2 23 56 2 24 57 2 25 58 2 26 27 1 26 63 1 27 74 1 28 42 1 78 28 -2 29 43 1 79 29 -1 30 40 1 80 30 -1 31 41 1 81 31 -2 32 59 1 32 66 1 33 60 1 33 67 1 34 64 1 34 65 1 35 61 1 35 68 1 36 62 1 36 69 1 37 68 1 37 70 1 38 69 1 38 71 1 39 64 1 40 53 1 41 54 1 42 78 1 43 79 1 44 55 1 63 44 -2 45 56 1 65 45 -1 46 57 1 66 46 -1 47 58 1 67 47 -2 61 48 -1 62 48 -2 49 61 1 49 72 1 50 62 1 50 73 1 51 70 1 51 72 1 52 71 1 52 73 1 59 76 1 60 77 1 63 78 1 64 75 1 65 79 1 66 80 1 67 81 1 68 72 1 69 73 1 70 76 1 71 77 1 74 76 1 74 80 1 75 77 1 75 81 1 78 80 1 79 81 1', 'C53H76O20', 1032.62, 'C', 'ph66_643_2', 1752, '', '', '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
(8529, 'Methyl (24E)-9a,23a-dihydroxy-3,15-dioxo-17,15-friedolanostan-8(14),24-dien-26-oate', '', 'Terpenoids', 'Triterpenoids', 'Friedolanostanes', '[H][C@@:5]34[CH2:6][CH2:7][C:8]2=[C:14]1[C:15](=O)[CH2:16][C@@:17]([CH3:18])([C@H:20]([CH3:21])[CH2:22][C@@H:23](O)[CH:24]=[C:25]([CH3:27])[C:26](=O)O[CH3:26001])[C@:13]1([CH3:30])[CH2:12][CH2:11][C@:9]2(O)[C@@:10]3([CH3:19])[CH2:1][CH2:2][C:3](=O)[C@:4]4([CH3:28])[CH3:29]', '[H][C@@]34CCC2=C1C(=O)C[C@@](C)([C@H](C)C[C@@H](O)C=C(C)C(=O)OC)[C@]1(C)CC[C@]2(O)[C@@]3(C)CCC(=O)[C@]4(C)C', '[H][C@@:46]34[CH2:23][CH2:23][C:150]2=[C:141]1[C:208](=O)[CH2:52][C@@:45]([CH3:17])([C@H:33]([CH3:15])[CH2:39][C@@H:66](O)[CH:144]=[C:127]([CH3:13])[C:168](=O)O[CH3:52])[C@:46]1([CH3:21])[CH2:33][CH2:31][C@:75]2(O)[C@@:44]3([CH3:18])[CH2:31][CH2:34][C:217](=O)[C@:47]4([CH3:27])[CH3:22]', '38 41 H 10.51 -14.45 C:26001 24.21 -10.08 C:27 20.17 -10.84 C:21 15.07 -6.96 C:28 10.03 -15.29 C:29 8.51 -15.24 C:30 14.24 -8.38 C:18 16.91 -8.92 C:19 10.51 -10.47 O 16.03 -12.89 O 22.40 -7.98 O 6.91 -14.07 O 17.86 -10.08 O 11.79 -12.55 C:24 19.68 -8.47 C:2 8.08 -11.91 C:7 13.02 -13.35 C:12 13.02 -9.06 C:6 11.79 -14.04 C:1 9.30 -11.17 C:11 11.79 -9.78 C:22 17.39 -7.73 C:16 16.37 -10.47 O 22.86 -10.34 C:25 20.62 -9.53 C:15 15.57 -11.59 C:26 21.96 -9.28 C:3 8.08 -13.35 C:8 13.02 -11.91 C:14 14.24 -11.17 C:23 18.31 -8.76 C:20 16.03 -8.02 C:4 9.30 -14.04 C:13 14.24 -9.78 C:5 10.51 -13.35 C:17 15.57 -9.35 C:10 10.51 -11.91 C:9 11.79 -11.17 35 1 -2 2 24 1 3 25 1 32 4 -2 33 5 -2 33 6 -1 34 7 -2 36 8 -1 37 9 -1 10 26 2 11 27 2 12 28 2 31 13 -2 38 14 -2 15 25 2 15 31 1 16 20 1 16 28 1 17 19 1 17 29 1 18 21 1 18 34 1 19 35 1 20 37 1 21 38 1 22 31 1 22 32 1 23 26 1 23 36 1 24 27 1 25 27 1 26 30 1 28 33 1 29 30 2 29 38 1 30 34 1 32 36 1 33 35 1 34 36 1 35 37 1 37 38 1', '38 41 H 10.51 -14.45 C 24.21 -10.08 C 20.17 -10.84 C 15.07 -6.96 C 10.03 -15.29 C 8.51 -15.24 C 14.24 -8.38 C 16.91 -8.92 C 10.51 -10.47 O 16.03 -12.89 O 22.40 -7.98 O 6.91 -14.07 O 17.86 -10.08 O 11.79 -12.55 C 19.68 -8.47 C 8.08 -11.91 C 13.02 -13.35 C 13.02 -9.06 C 11.79 -14.04 C 9.30 -11.17 C 11.79 -9.78 C 17.39 -7.73 C 16.37 -10.47 O 22.86 -10.34 C 20.62 -9.53 C 15.57 -11.59 C 21.96 -9.28 C 8.08 -13.35 C 13.02 -11.91 C 14.24 -11.17 C 18.31 -8.76 C 16.03 -8.02 C 9.30 -14.04 C 14.24 -9.78 C 10.51 -13.35 C 15.57 -9.35 C 10.51 -11.91 C 11.79 -11.17 35 1 -2 2 24 1 3 25 1 32 4 -2 33 5 -2 33 6 -1 34 7 -2 36 8 -1 37 9 -1 10 26 2 11 27 2 12 28 2 31 13 -2 38 14 -2 15 25 2 15 31 1 16 20 1 16 28 1 17 19 1 17 29 1 18 21 1 18 34 1 19 35 1 20 37 1 21 38 1 22 31 1 22 32 1 23 26 1 23 36 1 24 27 1 25 27 1 26 30 1 28 33 1 29 30 2 29 38 1 30 34 1 32 36 1 33 35 1 34 36 1 35 37 1 37 38 1', '38 41 H 10.51 -14.45 C:52 24.21 -10.08 C:13 20.17 -10.84 C:15 15.07 -6.96 C:27 10.03 -15.29 C:22 8.51 -15.24 C:21 14.24 -8.38 C:17 16.91 -8.92 C:18 10.51 -10.47 O 16.03 -12.89 O 22.40 -7.98 O 6.91 -14.07 O 17.86 -10.08 O 11.79 -12.55 C:144 19.68 -8.47 C:34 8.08 -11.91 C:23 13.02 -13.35 C:33 13.02 -9.06 C:23 11.79 -14.04 C:31 9.30 -11.17 C:31 11.79 -9.78 C:39 17.39 -7.73 C:52 16.37 -10.47 O 22.86 -10.34 C:127 20.62 -9.53 C:208 15.57 -11.59 C:168 21.96 -9.28 C:217 8.08 -13.35 C:150 13.02 -11.91 C:141 14.24 -11.17 C:66 18.31 -8.76 C:33 16.03 -8.02 C:47 9.30 -14.04 C:46 14.24 -9.78 C:46 10.51 -13.35 C:45 15.57 -9.35 C:44 10.51 -11.91 C:75 11.79 -11.17 35 1 -2 2 24 1 3 25 1 32 4 -2 33 5 -2 33 6 -1 34 7 -2 36 8 -1 37 9 -1 10 26 2 11 27 2 12 28 2 31 13 -2 38 14 -2 15 25 2 15 31 1 16 20 1 16 28 1 17 19 1 17 29 1 18 21 1 18 34 1 19 35 1 20 37 1 21 38 1 22 31 1 22 32 1 23 26 1 23 36 1 24 27 1 25 27 1 26 30 1 28 33 1 29 30 2 29 38 1 30 34 1 32 36 1 33 35 1 34 36 1 35 37 1 37 38 1', 'C31H46O6', 514.336, 'C', 'np04_2043_7', 2371, '28, 29 interchanged', '', '1', 1, NULL, NULL),
(8530, '14b,15b-Epoxy-3b-hydroxy-9-oxo-11(10f8)-abeolanosta-22-cis,24-trans-dien-26-oic acid', '', 'Terpenoids', 'Triterpenoids', 'Lanostanes', '[H][C@@:5]45[CH2:6][CH2:7][C@@:8]3([C:9](=O)[CH2:11][CH2:12][C@:13]2([CH3:30])[C@@:17]([CH3:18])([C@H:20]([CH3:21])[CH:22]=[CH:23][CH:24]=[C:25]([CH3:27])[C:26](=O)O)[CH2:16][C@H:15]1O[C@@:14]123)[C@@:10]4([CH3:19])[CH2:1][CH2:2][C@H:3](O)[C@@:4]5([CH3:29])[CH3:28]', '[H][C@@]45CC[C@@]3(C(=O)CC[C@]2(C)[C@@](C)([C@H](C)C=CC=C(C)C(=O)O)C[C@H]1O[C@@]123)[C@@]4(C)CC[C@H](O)[C@@]5(C)C', '[H][C@@:49]45[CH2:21][CH2:34][C@@:64]3([C:218](=O)[CH2:39][CH2:29][C@:46]2([CH3:22])[C@@:43]([CH3:21])([C@H:39]([CH3:18])[CH:141]=[CH:123][CH:131]=[C:128]([CH3:12])[C:169](=O)O)[CH2:41][C@H:58]1O[C@@:79]123)[C@@:50]4([CH3:15])[CH2:34][CH2:28][C@H:78](O)[C@@:38]5([CH3:17])[CH3:30]', '36 40 H 12.35 -15.59 C:27 21.01 -9.52 C:21 15.15 -6.93 C:29 10.29 -16.44 C:28 11.83 -16.49 C:18 13.92 -7.61 C:19 12.35 -11.62 C:30 15.34 -9.50 O 20.33 -5.85 O 15.48 -14.38 O 22.47 -7.10 O 8.66 -15.25 C:23 17.78 -9.07 C:24 18.93 -8.27 C:22 16.36 -9.05 C:11 16.06 -12.16 C:2 9.85 -13.04 C:12 15.80 -10.76 C:6 13.69 -14.91 C:1 11.09 -12.29 C:7 14.51 -13.78 C:16 12.52 -9.14 O 13.47 -9.90 C:25 20.33 -8.29 C:26 21.01 -7.08 C:9 15.01 -13.09 C:20 15.15 -8.34 C:3 9.85 -14.51 C:15 12.21 -10.51 C:4 11.09 -15.25 C:5 12.35 -14.51 C:17 13.92 -9.02 C:10 12.35 -13.04 C:13 14.51 -10.30 C:8 13.69 -12.64 C:14 13.41 -11.24 31 1 -2 2 24 1 27 3 -2 30 4 -1 30 5 -2 32 6 -1 33 7 -1 34 8 -2 9 25 2 10 26 2 11 25 1 28 12 -1 13 14 1 13 15 2 14 24 2 15 27 1 16 18 1 16 26 1 17 20 1 17 28 1 18 34 1 19 21 1 19 31 1 20 33 1 21 35 1 22 29 1 22 32 1 29 23 -1 36 23 -1 24 25 1 35 26 -2 27 32 1 28 30 1 29 36 1 30 31 1 31 33 1 32 34 1 33 35 1 34 36 1 35 36 1', '36 40 H 12.35 -15.59 C 21.01 -9.52 C 15.15 -6.93 C 10.29 -16.44 C 11.83 -16.49 C 13.92 -7.61 C 12.35 -11.62 C 15.34 -9.50 O 20.33 -5.85 O 15.48 -14.38 O 22.47 -7.10 O 8.66 -15.25 C 17.78 -9.07 C 18.93 -8.27 C 16.36 -9.05 C 16.06 -12.16 C 9.85 -13.04 C 15.80 -10.76 C 13.69 -14.91 C 11.09 -12.29 C 14.51 -13.78 C 12.52 -9.14 O 13.47 -9.90 C 20.33 -8.29 C 21.01 -7.08 C 15.01 -13.09 C 15.15 -8.34 C 9.85 -14.51 C 12.21 -10.51 C 11.09 -15.25 C 12.35 -14.51 C 13.92 -9.02 C 12.35 -13.04 C 14.51 -10.30 C 13.69 -12.64 C 13.41 -11.24 31 1 -2 2 24 1 27 3 -2 30 4 -1 30 5 -2 32 6 -1 33 7 -1 34 8 -2 9 25 2 10 26 2 11 25 1 28 12 -1 13 14 1 13 15 2 14 24 2 15 27 1 16 18 1 16 26 1 17 20 1 17 28 1 18 34 1 19 21 1 19 31 1 20 33 1 21 35 1 22 29 1 22 32 1 29 23 -1 36 23 -1 24 25 1 35 26 -2 27 32 1 28 30 1 29 36 1 30 31 1 31 33 1 32 34 1 33 35 1 34 36 1 35 36 1', '36 40 H 12.35 -15.59 C:12 21.01 -9.52 C:18 15.15 -6.93 C:17 10.29 -16.44 C:30 11.83 -16.49 C:21 13.92 -7.61 C:15 12.35 -11.62 C:22 15.34 -9.50 O 20.33 -5.85 O 15.48 -14.38 O 22.47 -7.10 O 8.66 -15.25 C:123 17.78 -9.07 C:131 18.93 -8.27 C:141 16.36 -9.05 C:39 16.06 -12.16 C:28 9.85 -13.04 C:29 15.80 -10.76 C:21 13.69 -14.91 C:34 11.09 -12.29 C:34 14.51 -13.78 C:41 12.52 -9.14 O 13.47 -9.90 C:128 20.33 -8.29 C:169 21.01 -7.08 C:218 15.01 -13.09 C:39 15.15 -8.34 C:78 9.85 -14.51 C:58 12.21 -10.51 C:38 11.09 -15.25 C:49 12.35 -14.51 C:43 13.92 -9.02 C:50 12.35 -13.04 C:46 14.51 -10.30 C:64 13.69 -12.64 C:79 13.41 -11.24 31 1 -2 2 24 1 27 3 -2 30 4 -1 30 5 -2 32 6 -1 33 7 -1 34 8 -2 9 25 2 10 26 2 11 25 1 28 12 -1 13 14 1 13 15 2 14 24 2 15 27 1 16 18 1 16 26 1 17 20 1 17 28 1 18 34 1 19 21 1 19 31 1 20 33 1 21 35 1 22 29 1 22 32 1 29 23 -1 36 23 -1 24 25 1 35 26 -2 27 32 1 28 30 1 29 36 1 30 31 1 31 33 1 32 34 1 33 35 1 34 36 1 35 36 1', 'C30H44O5', 484.326, 'C', 'np04_2043_8', 2371, '28, 29 interchanged', '', '1', 1, NULL, NULL),
(8531, '14b,15b-Epoxy-3b-hydroxy-9-oxo-11(10f8)-abeolanosta-24-trans-en-26-oic acid', '', 'Terpenoids', 'Triterpenoids', 'Lanostanes', '[H][C@@:5]45[CH2:6][CH2:7][C@@:8]3([C:9](=O)[CH2:11][CH2:12][C@:13]2([CH3:30])[C@@:17]([CH3:18])([C@H:20]([CH3:21])[CH2:22][CH2:23][CH:24]=[C:25]([CH3:26])[C:27](=O)O)[CH2:16][C@H:15]1O[C@@:14]123)[C@@:10]4([CH3:19])[CH2:1][CH2:2][C@H:3](O)[C@@:4]5([CH3:29])[CH3:28]', '[H][C@@]45CC[C@@]3(C(=O)CC[C@]2(C)[C@@](C)([C@H](C)CCC=C(C)C(=O)O)C[C@H]1O[C@@]123)[C@@]4(C)CC[C@H](O)[C@@]5(C)C', '[H][C@@:49]45[CH2:22][CH2:34][C@@:64]3([C:220](=O)[CH2:40][CH2:31][C@:47]2([CH3:23])[C@@:44]([CH3:21])([C@H:39]([CH3:15])[CH2:31][CH2:27][CH:144]=[C:127]([CH3:12])[C:173](=O)O)[CH2:42][C@H:58]1O[C@@:80]123)[C@@:51]4([CH3:15])[CH2:35][CH2:28][C@H:79](O)[C@@:38]5([CH3:16])[CH3:30]', '36 40 H 12.36 -15.05 C:26 20.04 -6.43 C:21 15.17 -6.38 C:29 10.30 -15.90 C:28 11.84 -15.95 C:18 13.93 -7.06 C:19 12.36 -11.08 C:30 15.36 -8.95 O 21.22 -9.94 O 15.50 -13.84 O 22.46 -7.85 O 8.67 -14.71 C:24 18.81 -8.52 C:23 17.60 -7.81 C:11 16.08 -11.62 C:22 16.38 -8.50 C:2 9.86 -12.50 C:12 15.82 -10.21 C:1 11.10 -11.75 C:6 13.70 -14.37 C:7 14.53 -13.24 C:16 12.53 -8.59 O 13.48 -9.35 C:25 20.03 -7.83 C:27 21.23 -8.54 C:9 15.03 -12.55 C:20 15.17 -7.79 C:3 9.86 -13.97 C:15 12.22 -9.96 C:4 11.10 -14.71 C:5 12.36 -13.97 C:17 13.93 -8.47 C:10 12.36 -12.50 C:13 14.53 -9.75 C:8 13.70 -12.10 C:14 13.42 -10.70 31 1 -2 2 24 1 27 3 -2 30 4 -1 30 5 -2 32 6 -1 33 7 -1 34 8 -2 9 25 2 10 26 2 11 25 1 28 12 -1 13 14 1 13 24 2 14 16 1 15 18 1 15 26 1 16 27 1 17 19 1 17 28 1 18 34 1 19 33 1 20 21 1 20 31 1 21 35 1 22 29 1 22 32 1 29 23 -1 36 23 -1 24 25 1 35 26 -2 27 32 1 28 30 1 29 36 1 30 31 1 31 33 1 32 34 1 33 35 1 34 36 1 35 36 1', '36 40 H 12.36 -15.05 C 20.04 -6.43 C 15.17 -6.38 C 10.30 -15.90 C 11.84 -15.95 C 13.93 -7.06 C 12.36 -11.08 C 15.36 -8.95 O 21.22 -9.94 O 15.50 -13.84 O 22.46 -7.85 O 8.67 -14.71 C 18.81 -8.52 C 17.60 -7.81 C 16.08 -11.62 C 16.38 -8.50 C 9.86 -12.50 C 15.82 -10.21 C 11.10 -11.75 C 13.70 -14.37 C 14.53 -13.24 C 12.53 -8.59 O 13.48 -9.35 C 20.03 -7.83 C 21.23 -8.54 C 15.03 -12.55 C 15.17 -7.79 C 9.86 -13.97 C 12.22 -9.96 C 11.10 -14.71 C 12.36 -13.97 C 13.93 -8.47 C 12.36 -12.50 C 14.53 -9.75 C 13.70 -12.10 C 13.42 -10.70 31 1 -2 2 24 1 27 3 -2 30 4 -1 30 5 -2 32 6 -1 33 7 -1 34 8 -2 9 25 2 10 26 2 11 25 1 28 12 -1 13 14 1 13 24 2 14 16 1 15 18 1 15 26 1 16 27 1 17 19 1 17 28 1 18 34 1 19 33 1 20 21 1 20 31 1 21 35 1 22 29 1 22 32 1 29 23 -1 36 23 -1 24 25 1 35 26 -2 27 32 1 28 30 1 29 36 1 30 31 1 31 33 1 32 34 1 33 35 1 34 36 1 35 36 1', '36 40 H 12.36 -15.05 C:12 20.04 -6.43 C:15 15.17 -6.38 C:16 10.30 -15.90 C:30 11.84 -15.95 C:21 13.93 -7.06 C:15 12.36 -11.08 C:23 15.36 -8.95 O 21.22 -9.94 O 15.50 -13.84 O 22.46 -7.85 O 8.67 -14.71 C:144 18.81 -8.52 C:27 17.60 -7.81 C:40 16.08 -11.62 C:31 16.38 -8.50 C:28 9.86 -12.50 C:31 15.82 -10.21 C:35 11.10 -11.75 C:22 13.70 -14.37 C:34 14.53 -13.24 C:42 12.53 -8.59 O 13.48 -9.35 C:127 20.03 -7.83 C:173 21.23 -8.54 C:220 15.03 -12.55 C:39 15.17 -7.79 C:79 9.86 -13.97 C:58 12.22 -9.96 C:38 11.10 -14.71 C:49 12.36 -13.97 C:44 13.93 -8.47 C:51 12.36 -12.50 C:47 14.53 -9.75 C:64 13.70 -12.10 C:80 13.42 -10.70 31 1 -2 2 24 1 27 3 -2 30 4 -1 30 5 -2 32 6 -1 33 7 -1 34 8 -2 9 25 2 10 26 2 11 25 1 28 12 -1 13 14 1 13 24 2 14 16 1 15 18 1 15 26 1 16 27 1 17 19 1 17 28 1 18 34 1 19 33 1 20 21 1 20 31 1 21 35 1 22 29 1 22 32 1 29 23 -1 36 23 -1 24 25 1 35 26 -2 27 32 1 28 30 1 29 36 1 30 31 1 31 33 1 32 34 1 33 35 1 34 36 1 35 36 1', 'C30H46O5', 486.326, 'C', 'np04_2043_9a', 2371, '', '', '1', 1, NULL, NULL),
(8532, '', '', 'Terpenoids', 'Triterpenoids', 'Lanostanes', '[H][C@@:5]45[CH2:6][CH2:7][C@@:8]3([C:9](=O)[CH2:11][CH2:12][C@:13]2([CH3:30])[C@@:17]([CH3:18])([C@H:20]([CH3:21])[CH2:22][CH2:23][CH:24]=[C:25]([CH3:26])[C:27](=O)O)[CH2:16][C@H:15]1O[C@@:14]123)[C@@:10]4([CH3:19])[CH2:1][CH2:2][C@H:3](O[C:3001]([CH3:3002])=O)[C@@:4]5([CH3:29])[CH3:28]', '[H][C@@]45CC[C@@]3(C(=O)CC[C@]2(C)[C@@](C)([C@H](C)CCC=C(C)C(=O)O)C[C@H]1O[C@@]123)[C@@]4(C)CC[C@H](OC(C)=O)[C@@]5(C)C', '[H][C@@:49]45[CH2:22][CH2:34][C@@:64]3([C:219](=O)[CH2:40][CH2:31][C@:47]2([CH3:23])[C@@:45]([CH3:21])([C@H:40]([CH3:15])[CH2:31][CH2:27][CH:145]=[C:127]([CH3:12])[C:173](=O)O)[CH2:42][C@H:58]1O[C@@:80]123)[C@@:51]4([CH3:15])[CH2:35][CH2:25][C@H:81](O[C:171]([CH3:21])=O)[C@@:37]5([CH3:17])[CH3:30]', '39 43 H 13.64 -15.03 C:3002 7.45 -14.54 C:26 21.29 -6.42 C:21 16.45 -6.37 C:29 11.58 -15.88 C:28 13.12 -15.93 C:18 15.21 -7.05 C:19 13.64 -11.08 C:30 16.64 -8.94 O 8.71 -12.52 O 22.48 -9.94 O 16.78 -13.83 O 23.72 -7.84 C:24 20.08 -8.51 C:23 18.87 -7.80 C:11 17.36 -11.62 C:22 17.66 -8.49 C:2 11.14 -12.49 C:12 17.10 -10.21 C:6 14.98 -14.35 C:1 12.38 -11.75 C:7 15.81 -13.23 C:16 13.81 -8.58 O 9.96 -14.69 O 14.76 -9.35 C:3001 8.71 -13.92 C:25 21.29 -7.82 C:27 22.48 -8.53 C:9 16.31 -12.54 C:20 16.45 -7.78 C:3 11.14 -13.96 C:15 13.50 -9.96 C:4 12.38 -14.69 C:5 13.64 -13.96 C:17 15.21 -8.46 C:10 13.64 -12.49 C:13 15.81 -9.75 C:8 14.98 -12.10 C:14 14.70 -10.70 34 1 -2 2 26 1 3 27 1 30 4 -2 33 5 -1 33 6 -2 35 7 -1 36 8 -1 37 9 -2 10 26 2 11 28 2 12 29 2 13 28 1 14 15 1 14 27 2 15 17 1 16 19 1 16 29 1 17 30 1 18 21 1 18 31 1 19 37 1 20 22 1 20 34 1 21 36 1 22 38 1 23 32 1 23 35 1 24 26 1 31 24 -1 32 25 -1 39 25 -1 27 28 1 38 29 -2 30 35 1 31 33 1 32 39 1 33 34 1 34 36 1 35 37 1 36 38 1 37 39 1 38 39 1', '39 43 H 13.64 -15.03 C 7.45 -14.54 C 21.29 -6.42 C 16.45 -6.37 C 11.58 -15.88 C 13.12 -15.93 C 15.21 -7.05 C 13.64 -11.08 C 16.64 -8.94 O 8.71 -12.52 O 22.48 -9.94 O 16.78 -13.83 O 23.72 -7.84 C 20.08 -8.51 C 18.87 -7.80 C 17.36 -11.62 C 17.66 -8.49 C 11.14 -12.49 C 17.10 -10.21 C 14.98 -14.35 C 12.38 -11.75 C 15.81 -13.23 C 13.81 -8.58 O 9.96 -14.69 O 14.76 -9.35 C 8.71 -13.92 C 21.29 -7.82 C 22.48 -8.53 C 16.31 -12.54 C 16.45 -7.78 C 11.14 -13.96 C 13.50 -9.96 C 12.38 -14.69 C 13.64 -13.96 C 15.21 -8.46 C 13.64 -12.49 C 15.81 -9.75 C 14.98 -12.10 C 14.70 -10.70 34 1 -2 2 26 1 3 27 1 30 4 -2 33 5 -1 33 6 -2 35 7 -1 36 8 -1 37 9 -2 10 26 2 11 28 2 12 29 2 13 28 1 14 15 1 14 27 2 15 17 1 16 19 1 16 29 1 17 30 1 18 21 1 18 31 1 19 37 1 20 22 1 20 34 1 21 36 1 22 38 1 23 32 1 23 35 1 24 26 1 31 24 -1 32 25 -1 39 25 -1 27 28 1 38 29 -2 30 35 1 31 33 1 32 39 1 33 34 1 34 36 1 35 37 1 36 38 1 37 39 1 38 39 1', '39 43 H 13.64 -15.03 C:21 7.45 -14.54 C:12 21.29 -6.42 C:15 16.45 -6.37 C:17 11.58 -15.88 C:30 13.12 -15.93 C:21 15.21 -7.05 C:15 13.64 -11.08 C:23 16.64 -8.94 O 8.71 -12.52 O 22.48 -9.94 O 16.78 -13.83 O 23.72 -7.84 C:145 20.08 -8.51 C:27 18.87 -7.80 C:40 17.36 -11.62 C:31 17.66 -8.49 C:25 11.14 -12.49 C:31 17.10 -10.21 C:22 14.98 -14.35 C:35 12.38 -11.75 C:34 15.81 -13.23 C:42 13.81 -8.58 O 9.96 -14.69 O 14.76 -9.35 C:171 8.71 -13.92 C:127 21.29 -7.82 C:173 22.48 -8.53 C:219 16.31 -12.54 C:40 16.45 -7.78 C:81 11.14 -13.96 C:58 13.50 -9.96 C:37 12.38 -14.69 C:49 13.64 -13.96 C:45 15.21 -8.46 C:51 13.64 -12.49 C:47 15.81 -9.75 C:64 14.98 -12.10 C:80 14.70 -10.70 34 1 -2 2 26 1 3 27 1 30 4 -2 33 5 -1 33 6 -2 35 7 -1 36 8 -1 37 9 -2 10 26 2 11 28 2 12 29 2 13 28 1 14 15 1 14 27 2 15 17 1 16 19 1 16 29 1 17 30 1 18 21 1 18 31 1 19 37 1 20 22 1 20 34 1 21 36 1 22 38 1 23 32 1 23 35 1 24 26 1 31 24 -1 32 25 -1 39 25 -1 27 28 1 38 29 -2 30 35 1 31 33 1 32 39 1 33 34 1 34 36 1 35 37 1 36 38 1 37 39 1 38 39 1', 'C32H48O6', 528.347, 'C', 'np04_2043_9b', 2371, '', '', '1', 1, NULL, NULL),
(8533, '14b,15b-Epoxy-3r-hydroxy-9-oxo-11(10f8)-abeolanost-24-trans-en-26-oic acid', '', 'Terpenoids', 'Triterpenoids', 'Lanostanes', '[H][C@@:5]45[CH2:6][CH2:7][C@@:8]3([C:9](=O)[CH2:11][CH2:12][C@:13]2([CH3:30])[C@@:17]([CH3:18])([C@H:20]([CH3:21])[CH2:22][CH2:23][CH:24]=[C:25]([CH3:26])[C:27](=O)O)[CH2:16][C@H:15]1O[C@@:14]123)[C@@:10]4([CH3:19])[CH2:1][CH2:2][C@@H:3](O)[C@@:4]5([CH3:29])[CH3:28]', '[H][C@@]45CC[C@@]3(C(=O)CC[C@]2(C)[C@@](C)([C@H](C)CCC=C(C)C(=O)O)C[C@H]1O[C@@]123)[C@@]4(C)CC[C@@H](O)[C@@]5(C)C', '[H][C@@:43]45[CH2:22][CH2:34][C@@:65]3([C:219](=O)[CH2:40][CH2:31][C@:47]2([CH3:23])[C@@:45]([CH3:21])([C@H:40]([CH3:15])[CH2:31][CH2:27][CH:144]=[C:127]([CH3:12])[C:173](=O)O)[CH2:42][C@H:58]1O[C@@:80]123)[C@@:51]4([CH3:14])[CH2:30][CH2:26][C@@H:75](O)[C@@:37]5([CH3:22])[CH3:28]', '36 40 H 12.37 -15.05 C:26 20.03 -6.43 C:21 15.18 -6.38 C:29 10.30 -15.90 C:28 11.85 -15.95 C:18 13.94 -7.06 C:19 12.37 -11.09 C:30 15.37 -8.95 O 21.22 -9.95 O 15.51 -13.85 O 22.46 -7.85 O 8.68 -14.71 C:24 18.81 -8.52 C:23 17.60 -7.81 C:11 16.09 -11.63 C:22 16.39 -8.50 C:2 9.86 -12.50 C:12 15.83 -10.22 C:1 11.11 -11.76 C:6 13.71 -14.37 C:7 14.54 -13.24 C:16 12.54 -8.59 O 13.49 -9.36 C:25 20.03 -7.83 C:27 21.22 -8.54 C:9 15.04 -12.55 C:20 15.18 -7.79 C:3 9.86 -13.98 C:15 12.23 -9.97 C:4 11.11 -14.71 C:5 12.37 -13.98 C:17 13.94 -8.47 C:10 12.37 -12.50 C:13 14.54 -9.76 C:8 13.71 -12.11 C:14 13.43 -10.71 31 1 -2 2 24 1 27 3 -2 30 4 -1 30 5 -2 32 6 -1 33 7 -1 34 8 -2 9 25 2 10 26 2 11 25 1 28 12 -2 13 14 1 13 24 2 14 16 1 15 18 1 15 26 1 16 27 1 17 19 1 17 28 1 18 34 1 19 33 1 20 21 1 20 31 1 21 35 1 22 29 1 22 32 1 29 23 -1 36 23 -1 24 25 1 35 26 -2 27 32 1 28 30 1 29 36 1 30 31 1 31 33 1 32 34 1 33 35 1 34 36 1 35 36 1', '36 40 H 12.37 -15.05 C 20.03 -6.43 C 15.18 -6.38 C 10.30 -15.90 C 11.85 -15.95 C 13.94 -7.06 C 12.37 -11.09 C 15.37 -8.95 O 21.22 -9.95 O 15.51 -13.85 O 22.46 -7.85 O 8.68 -14.71 C 18.81 -8.52 C 17.60 -7.81 C 16.09 -11.63 C 16.39 -8.50 C 9.86 -12.50 C 15.83 -10.22 C 11.11 -11.76 C 13.71 -14.37 C 14.54 -13.24 C 12.54 -8.59 O 13.49 -9.36 C 20.03 -7.83 C 21.22 -8.54 C 15.04 -12.55 C 15.18 -7.79 C 9.86 -13.98 C 12.23 -9.97 C 11.11 -14.71 C 12.37 -13.98 C 13.94 -8.47 C 12.37 -12.50 C 14.54 -9.76 C 13.71 -12.11 C 13.43 -10.71 31 1 -2 2 24 1 27 3 -2 30 4 -1 30 5 -2 32 6 -1 33 7 -1 34 8 -2 9 25 2 10 26 2 11 25 1 28 12 -2 13 14 1 13 24 2 14 16 1 15 18 1 15 26 1 16 27 1 17 19 1 17 28 1 18 34 1 19 33 1 20 21 1 20 31 1 21 35 1 22 29 1 22 32 1 29 23 -1 36 23 -1 24 25 1 35 26 -2 27 32 1 28 30 1 29 36 1 30 31 1 31 33 1 32 34 1 33 35 1 34 36 1 35 36 1', '36 40 H 12.37 -15.05 C:12 20.03 -6.43 C:15 15.18 -6.38 C:22 10.30 -15.90 C:28 11.85 -15.95 C:21 13.94 -7.06 C:14 12.37 -11.09 C:23 15.37 -8.95 O 21.22 -9.95 O 15.51 -13.85 O 22.46 -7.85 O 8.68 -14.71 C:144 18.81 -8.52 C:27 17.60 -7.81 C:40 16.09 -11.63 C:31 16.39 -8.50 C:26 9.86 -12.50 C:31 15.83 -10.22 C:30 11.11 -11.76 C:22 13.71 -14.37 C:34 14.54 -13.24 C:42 12.54 -8.59 O 13.49 -9.36 C:127 20.03 -7.83 C:173 21.22 -8.54 C:219 15.04 -12.55 C:40 15.18 -7.79 C:75 9.86 -13.98 C:58 12.23 -9.97 C:37 11.11 -14.71 C:43 12.37 -13.98 C:45 13.94 -8.47 C:51 12.37 -12.50 C:47 14.54 -9.76 C:65 13.71 -12.11 C:80 13.43 -10.71 31 1 -2 2 24 1 27 3 -2 30 4 -1 30 5 -2 32 6 -1 33 7 -1 34 8 -2 9 25 2 10 26 2 11 25 1 28 12 -2 13 14 1 13 24 2 14 16 1 15 18 1 15 26 1 16 27 1 17 19 1 17 28 1 18 34 1 19 33 1 20 21 1 20 31 1 21 35 1 22 29 1 22 32 1 29 23 -1 36 23 -1 24 25 1 35 26 -2 27 32 1 28 30 1 29 36 1 30 31 1 31 33 1 32 34 1 33 35 1 34 36 1 35 36 1', 'C30H46O5', 486.326, 'C', 'np04_2043_10', 2371, '', '', '1', 1, NULL, NULL),
(8534, '', '', 'Terpenoids', 'Triterpenoids', 'Lanostanes', '[H][C@@:5]45[CH2:6][CH2:7][C@@:8]3([C:9](=O)[CH2:11][CH2:12][C@:13]2([CH3:30])[C@@:17]([CH3:18])([C@H:20]([CH3:21])[CH2:22][C@H:23](O)[CH:24]=[C:25]([CH3:26])[C:27](=O)O[CH3:27001])[CH2:16][C@H:15]1O[C@@:14]123)[C@@:10]4([CH3:19])[CH2:1][CH2:2][C@@H:3](O)[C@@:4]5([CH3:29])[CH3:28]', '[H][C@@]45CC[C@@]3(C(=O)CC[C@]2(C)[C@@](C)([C@H](C)C[C@H](O)C=C(C)C(=O)OC)C[C@H]1O[C@@]123)[C@@]4(C)CC[C@@H](O)[C@@]5(C)C', '[H][C@@:43]45[CH2:22][CH2:34][C@@:65]3([C:220](=O)[CH2:40][CH2:31][C@:47]2([CH3:22])[C@@:44]([CH3:21])([C@H:35]([CH3:15])[CH2:39][C@H:67](O)[CH:144]=[C:127]([CH3:13])[C:168](=O)O[CH3:52])[CH2:42][C@H:58]1O[C@@:80]123)[C@@:51]4([CH3:14])[CH2:30][CH2:26][C@@H:75](O)[C@@:37]5([CH3:22])[CH3:28]', '38 42 H 11.75 -15.05 C:27001 23.04 -8.57 C:26 19.41 -6.43 C:21 14.56 -6.38 C:29 9.68 -15.90 C:28 11.23 -15.95 C:18 13.32 -7.06 C:19 11.75 -11.09 C:30 14.75 -8.95 O 20.60 -9.95 O 14.89 -13.85 O 16.98 -6.41 O 8.06 -14.71 C:24 18.19 -8.52 C:11 15.47 -11.63 C:2 9.24 -12.50 C:12 15.21 -10.22 C:6 13.09 -14.37 C:1 10.49 -11.76 C:7 13.92 -13.24 C:22 15.77 -8.50 C:16 11.92 -8.59 O 21.84 -7.85 O 12.87 -9.36 C:25 19.41 -7.83 C:27 20.60 -8.54 C:9 14.42 -12.55 C:23 16.98 -7.81 C:20 14.56 -7.79 C:3 9.24 -13.98 C:15 11.61 -9.97 C:4 10.49 -14.71 C:5 11.75 -13.98 C:17 13.32 -8.47 C:10 11.75 -12.50 C:13 13.92 -9.76 C:8 13.09 -12.11 C:14 12.81 -10.71 33 1 -2 2 23 1 3 25 1 29 4 -2 32 5 -1 32 6 -2 34 7 -1 35 8 -1 36 9 -2 10 26 2 11 27 2 28 12 -2 30 13 -2 14 25 2 14 28 1 15 17 1 15 27 1 16 19 1 16 30 1 17 36 1 18 20 1 18 33 1 19 35 1 20 37 1 21 28 1 21 29 1 22 31 1 22 34 1 23 26 1 31 24 -1 38 24 -1 25 26 1 37 27 -2 29 34 1 30 32 1 31 38 1 32 33 1 33 35 1 34 36 1 35 37 1 36 38 1 37 38 1', '38 42 H 11.75 -15.05 C 23.04 -8.57 C 19.41 -6.43 C 14.56 -6.38 C 9.68 -15.90 C 11.23 -15.95 C 13.32 -7.06 C 11.75 -11.09 C 14.75 -8.95 O 20.60 -9.95 O 14.89 -13.85 O 16.98 -6.41 O 8.06 -14.71 C 18.19 -8.52 C 15.47 -11.63 C 9.24 -12.50 C 15.21 -10.22 C 13.09 -14.37 C 10.49 -11.76 C 13.92 -13.24 C 15.77 -8.50 C 11.92 -8.59 O 21.84 -7.85 O 12.87 -9.36 C 19.41 -7.83 C 20.60 -8.54 C 14.42 -12.55 C 16.98 -7.81 C 14.56 -7.79 C 9.24 -13.98 C 11.61 -9.97 C 10.49 -14.71 C 11.75 -13.98 C 13.32 -8.47 C 11.75 -12.50 C 13.92 -9.76 C 13.09 -12.11 C 12.81 -10.71 33 1 -2 2 23 1 3 25 1 29 4 -2 32 5 -1 32 6 -2 34 7 -1 35 8 -1 36 9 -2 10 26 2 11 27 2 28 12 -2 30 13 -2 14 25 2 14 28 1 15 17 1 15 27 1 16 19 1 16 30 1 17 36 1 18 20 1 18 33 1 19 35 1 20 37 1 21 28 1 21 29 1 22 31 1 22 34 1 23 26 1 31 24 -1 38 24 -1 25 26 1 37 27 -2 29 34 1 30 32 1 31 38 1 32 33 1 33 35 1 34 36 1 35 37 1 36 38 1 37 38 1', '38 42 H 11.75 -15.05 C:52 23.04 -8.57 C:13 19.41 -6.43 C:15 14.56 -6.38 C:22 9.68 -15.90 C:28 11.23 -15.95 C:21 13.32 -7.06 C:14 11.75 -11.09 C:22 14.75 -8.95 O 20.60 -9.95 O 14.89 -13.85 O 16.98 -6.41 O 8.06 -14.71 C:144 18.19 -8.52 C:40 15.47 -11.63 C:26 9.24 -12.50 C:31 15.21 -10.22 C:22 13.09 -14.37 C:30 10.49 -11.76 C:34 13.92 -13.24 C:39 15.77 -8.50 C:42 11.92 -8.59 O 21.84 -7.85 O 12.87 -9.36 C:127 19.41 -7.83 C:168 20.60 -8.54 C:220 14.42 -12.55 C:67 16.98 -7.81 C:35 14.56 -7.79 C:75 9.24 -13.98 C:58 11.61 -9.97 C:37 10.49 -14.71 C:43 11.75 -13.98 C:44 13.32 -8.47 C:51 11.75 -12.50 C:47 13.92 -9.76 C:65 13.09 -12.11 C:80 12.81 -10.71 33 1 -2 2 23 1 3 25 1 29 4 -2 32 5 -1 32 6 -2 34 7 -1 35 8 -1 36 9 -2 10 26 2 11 27 2 28 12 -2 30 13 -2 14 25 2 14 28 1 15 17 1 15 27 1 16 19 1 16 30 1 17 36 1 18 20 1 18 33 1 19 35 1 20 37 1 21 28 1 21 29 1 22 31 1 22 34 1 23 26 1 31 24 -1 38 24 -1 25 26 1 37 27 -2 29 34 1 30 32 1 31 38 1 32 33 1 33 35 1 34 36 1 35 37 1 36 38 1 37 38 1', 'C31H48O6', 516.336, 'C', 'np04_2043_11', 2371, '', '', '1', 1, NULL, NULL),
(8535, '', '1,3,7-Trihydroxy-2-(3-methylbut-2-enyl)-xanthone', 'Aromatics', 'Xanthones', '', '[CH3:2301][C:2003]([CH3:2004])=[CH:2002][CH2:2001][c:2]3[c:3](O)[cH:4][c:4001]2o[c:10001]1[cH:5][cH:6][c:7](O)[cH:8][c:8001]1[c:9](=O)[c:9001]2[c:1]3O', 'CC(C)=CCc3c(O)cc2oc1ccc(O)cc1c(=O)c2c3O', '[CH3:26][C:131]([CH3:18])=[CH:124][CH2:21][c:110]3[c:163](O)[cH:93][c:156]2o[c:150]1[cH:118][cH:122][c:154](O)[cH:109][c:121]1[c:180](=O)[c:103]2[c:160]3O', '23 25 C:2301 22.26 -11.14 C:2004 21.05 -9.04 O 13.75 -9.03 O 8.92 -10.44 O 18.64 -13.23 O 16.19 -9.04 C:2002 19.84 -11.14 C:6 10.13 -12.53 C:5 11.32 -13.23 C:8 11.32 -10.44 C:4 16.19 -13.23 C:2001 18.64 -10.44 O 13.75 -13.23 C:2003 21.05 -10.44 C:7 10.13 -11.14 C:3 17.41 -12.53 C:1 16.19 -10.44 C:2 17.41 -11.14 C:9 13.75 -10.44 C:10001 12.53 -12.53 C:4001 14.99 -12.53 C:8001 12.53 -11.14 C:9001 14.99 -11.14 1 14 1 2 14 1 3 19 2 4 15 1 5 16 1 6 17 1 7 12 1 7 14 2 8 9 2 8 15 1 9 20 1 10 15 2 10 22 1 11 16 2 11 21 1 12 18 1 13 20 1 13 21 1 16 18 1 17 18 2 17 23 1 19 22 1 19 23 1 20 22 2 21 23 2', '23 25 C 22.26 -11.14 C 21.05 -9.04 O 13.75 -9.03 O 8.92 -10.44 O 18.64 -13.23 O 16.19 -9.04 C 19.84 -11.14 C 10.13 -12.53 C 11.32 -13.23 C 11.32 -10.44 C 16.19 -13.23 C 18.64 -10.44 O 13.75 -13.23 C 21.05 -10.44 C 10.13 -11.14 C 17.41 -12.53 C 16.19 -10.44 C 17.41 -11.14 C 13.75 -10.44 C 12.53 -12.53 C 14.99 -12.53 C 12.53 -11.14 C 14.99 -11.14 1 14 1 2 14 1 3 19 2 4 15 1 5 16 1 6 17 1 7 12 1 7 14 2 8 9 2 8 15 1 9 20 1 10 15 2 10 22 1 11 16 2 11 21 1 12 18 1 13 20 1 13 21 1 16 18 1 17 18 2 17 23 1 19 22 1 19 23 1 20 22 2 21 23 2', '23 25 C:26 22.26 -11.14 C:18 21.05 -9.04 O 13.75 -9.03 O 8.92 -10.44 O 18.64 -13.23 O 16.19 -9.04 C:124 19.84 -11.14 C:122 10.13 -12.53 C:118 11.32 -13.23 C:109 11.32 -10.44 C:93 16.19 -13.23 C:21 18.64 -10.44 O 13.75 -13.23 C:131 21.05 -10.44 C:154 10.13 -11.14 C:163 17.41 -12.53 C:160 16.19 -10.44 C:110 17.41 -11.14 C:180 13.75 -10.44 C:150 12.53 -12.53 C:156 14.99 -12.53 C:121 12.53 -11.14 C:103 14.99 -11.14 1 14 1 2 14 1 3 19 2 4 15 1 5 16 1 6 17 1 7 12 1 7 14 2 8 9 2 8 15 1 9 20 1 10 15 2 10 22 1 11 16 2 11 21 1 12 18 1 13 20 1 13 21 1 16 18 1 17 18 2 17 23 1 19 22 1 19 23 1 20 22 2 21 23 2', 'C18H16O5', 312.19, 'C+D', 'ph47_1367_7', 424, '', '', '1', 1, NULL, NULL),
(8536, '', '1,3,5-Trihydroxy-2-(3-methylbut-2-enyl)-xanthone', 'Aromatics', 'Xanthones', '', '[CH3:2301][C:2003]([CH3:2004])=[CH:2002][CH2:2001][c:2]3[c:3](O)[cH:4][c:4001]2o[c:10001]1[c:5](O)[cH:6][cH:7][cH:8][c:8001]1[c:9](=O)[c:9001]2[c:1]3O', 'CC(C)=CCc3c(O)cc2oc1c(O)cccc1c(=O)c2c3O', '[CH3:26][C:131]([CH3:18])=[CH:123][CH2:21][c:110]3[c:163](O)[cH:93][c:155]2o[c:145]1[c:146](O)[cH:120][cH:122][cH:115][c:121]1[c:180](=O)[c:102]2[c:160]3O', '23 25 C:2301 21.65 -10.47 C:2004 20.44 -8.37 O 13.14 -8.36 O 18.03 -12.56 O 10.69 -13.96 O 15.58 -8.37 C:2002 19.23 -10.47 C:7 9.52 -10.47 C:6 9.52 -11.86 C:8 10.69 -9.77 C:4 15.58 -12.56 C:2001 18.03 -9.77 O 13.14 -12.56 C:2003 20.44 -9.77 C:3 16.80 -11.86 C:5 10.69 -12.56 C:1 15.58 -9.77 C:2 16.80 -10.47 C:9 13.14 -9.77 C:4001 14.38 -11.86 C:8001 11.92 -10.47 C:10001 11.92 -11.86 C:9001 14.38 -10.47 1 14 1 2 14 1 3 19 2 4 15 1 5 16 1 6 17 1 7 12 1 7 14 2 8 9 1 8 10 2 9 16 2 10 21 1 11 15 2 11 20 1 12 18 1 13 20 1 13 22 1 15 18 1 16 22 1 17 18 2 17 23 1 19 21 1 19 23 1 20 23 2 21 22 2', '23 25 C 21.65 -10.47 C 20.44 -8.37 O 13.14 -8.36 O 18.03 -12.56 O 10.69 -13.96 O 15.58 -8.37 C 19.23 -10.47 C 9.52 -10.47 C 9.52 -11.86 C 10.69 -9.77 C 15.58 -12.56 C 18.03 -9.77 O 13.14 -12.56 C 20.44 -9.77 C 16.80 -11.86 C 10.69 -12.56 C 15.58 -9.77 C 16.80 -10.47 C 13.14 -9.77 C 14.38 -11.86 C 11.92 -10.47 C 11.92 -11.86 C 14.38 -10.47 1 14 1 2 14 1 3 19 2 4 15 1 5 16 1 6 17 1 7 12 1 7 14 2 8 9 1 8 10 2 9 16 2 10 21 1 11 15 2 11 20 1 12 18 1 13 20 1 13 22 1 15 18 1 16 22 1 17 18 2 17 23 1 19 21 1 19 23 1 20 23 2 21 22 2', '23 25 C:26 21.65 -10.47 C:18 20.44 -8.37 O 13.14 -8.36 O 18.03 -12.56 O 10.69 -13.96 O 15.58 -8.37 C:123 19.23 -10.47 C:122 9.52 -10.47 C:120 9.52 -11.86 C:115 10.69 -9.77 C:93 15.58 -12.56 C:21 18.03 -9.77 O 13.14 -12.56 C:131 20.44 -9.77 C:163 16.80 -11.86 C:146 10.69 -12.56 C:160 15.58 -9.77 C:110 16.80 -10.47 C:180 13.14 -9.77 C:155 14.38 -11.86 C:121 11.92 -10.47 C:145 11.92 -11.86 C:102 14.38 -10.47 1 14 1 2 14 1 3 19 2 4 15 1 5 16 1 6 17 1 7 12 1 7 14 2 8 9 1 8 10 2 9 16 2 10 21 1 11 15 2 11 20 1 12 18 1 13 20 1 13 22 1 15 18 1 16 22 1 17 18 2 17 23 1 19 21 1 19 23 1 20 23 2 21 22 2', 'C18H16O5', 312.19, 'C+D', 'ph47_1367_8', 424, '', '', '1', 1, NULL, NULL),
(8537, '', '1,3,5-Trihydroxy-2-(3-hydroxy-3-methylbut-2-enyl)-xanthone', 'Aromatics', 'Xanthones', '', '[CH3:2301][C:2003]([CH3:2004])(O)[CH2:2002][CH2:2001][c:2]3[c:3](O)[cH:4][c:4001]2o[c:10001]1[cH:5][cH:6][c:7](O)[cH:8][c:8001]1[c:9](=O)[c:9001]2[c:1]3O', 'CC(C)(O)CCc3c(O)cc2oc1ccc(O)cc1c(=O)c2c3O', '[CH3:29][C:70]([CH3:29])(O)[CH2:42][CH2:17][c:111]3[c:163](O)[cH:93][c:155]2o[c:149]1[cH:118][cH:123][c:153](O)[cH:108][c:120]1[c:180](=O)[c:102]2[c:159]3O', '24 26 C:2301 22.27 -11.13 C:2004 21.06 -9.03 O 13.75 -9.03 O 8.92 -10.44 O 18.65 -13.21 O 16.19 -9.04 O 22.27 -9.73 C:6 10.13 -12.53 C:5 11.32 -13.23 C:8 11.32 -10.44 C:4 16.19 -13.23 C:2001 18.65 -10.43 C:2002 19.85 -11.13 O 13.75 -13.23 C:7 10.13 -11.14 C:3 17.42 -12.53 C:1 16.19 -10.44 C:2 17.42 -11.14 C:9 13.75 -10.44 C:10001 12.53 -12.53 C:4001 14.99 -12.53 C:8001 12.53 -11.14 C:9001 14.99 -11.14 C:2003 21.06 -10.43 1 24 1 2 24 1 3 19 2 4 15 1 5 16 1 6 17 1 7 24 1 8 9 2 8 15 1 9 20 1 10 15 2 10 22 1 11 16 2 11 21 1 12 13 1 12 18 1 13 24 1 14 20 1 14 21 1 16 18 1 17 18 2 17 23 1 19 22 1 19 23 1 20 22 2 21 23 2', '24 26 C 22.27 -11.13 C 21.06 -9.03 O 13.75 -9.03 O 8.92 -10.44 O 18.65 -13.21 O 16.19 -9.04 O 22.27 -9.73 C 10.13 -12.53 C 11.32 -13.23 C 11.32 -10.44 C 16.19 -13.23 C 18.65 -10.43 C 19.85 -11.13 O 13.75 -13.23 C 10.13 -11.14 C 17.42 -12.53 C 16.19 -10.44 C 17.42 -11.14 C 13.75 -10.44 C 12.53 -12.53 C 14.99 -12.53 C 12.53 -11.14 C 14.99 -11.14 C 21.06 -10.43 1 24 1 2 24 1 3 19 2 4 15 1 5 16 1 6 17 1 7 24 1 8 9 2 8 15 1 9 20 1 10 15 2 10 22 1 11 16 2 11 21 1 12 13 1 12 18 1 13 24 1 14 20 1 14 21 1 16 18 1 17 18 2 17 23 1 19 22 1 19 23 1 20 22 2 21 23 2', '24 26 C:29 22.27 -11.13 C:29 21.06 -9.03 O 13.75 -9.03 O 8.92 -10.44 O 18.65 -13.21 O 16.19 -9.04 O 22.27 -9.73 C:123 10.13 -12.53 C:118 11.32 -13.23 C:108 11.32 -10.44 C:93 16.19 -13.23 C:17 18.65 -10.43 C:42 19.85 -11.13 O 13.75 -13.23 C:153 10.13 -11.14 C:163 17.42 -12.53 C:159 16.19 -10.44 C:111 17.42 -11.14 C:180 13.75 -10.44 C:149 12.53 -12.53 C:155 14.99 -12.53 C:120 12.53 -11.14 C:102 14.99 -11.14 C:70 21.06 -10.43 1 24 1 2 24 1 3 19 2 4 15 1 5 16 1 6 17 1 7 24 1 8 9 2 8 15 1 9 20 1 10 15 2 10 22 1 11 16 2 11 21 1 12 13 1 12 18 1 13 24 1 14 20 1 14 21 1 16 18 1 17 18 2 17 23 1 19 22 1 19 23 1 20 22 2 21 23 2', 'C18H18O6', 330.189, 'C+D', 'ph47_1367_9', 424, '', '', '1', 1, NULL, NULL),
(8539, '', '6,4''-Dihydroxy-3''-methoxyaurone', 'Flavonoids', 'Auronoids', '', '[CH3:103002]O[c:103]3[cH:102][c:101]([CH:10]=[c:2]2o[c:8]1[cH:7][c:6](O)[cH:5][cH:4][c:9]1[c:3]2=O)[cH:106][cH:105][c:104]3O', 'COc3cc(C=c2oc1cc(O)ccc1c2=O)ccc3O', '[CH3:56]O[c:149]3[cH:115][c:126]([CH:112]=[c:148]2o[c:169]1[cH:100][c:169](O)[cH:116][cH:126][c:114]1[c:182]2=O)[cH:126][cH:114][c:150]3O', '21 23 C:103002 18.45 -6.84 O 15.91 -15.41 O 10.53 -11.57 O 20.53 -8.04 C:10 17.72 -12.94 C:5 11.75 -13.62 C:106 19.84 -11.71 C:105 20.55 -10.49 C:4 12.93 -14.30 C:102 17.72 -10.49 C:7 12.93 -11.57 O 17.74 -8.04 O 15.48 -11.80 C:6 11.75 -12.26 C:101 18.43 -11.71 C:104 19.84 -9.26 C:103 18.43 -9.26 C:3 15.48 -14.08 C:2 16.31 -12.94 C:8 14.13 -12.26 C:9 14.13 -13.62 1 12 1 2 18 2 3 14 1 4 16 1 5 15 1 5 19 2 6 9 1 6 14 2 7 8 1 7 15 2 8 16 2 9 21 2 10 15 1 10 17 2 11 14 1 11 20 2 12 17 1 13 19 1 13 20 1 16 17 1 18 19 1 18 21 1 20 21 1', '21 23 C 18.45 -6.84 O 15.91 -15.41 O 10.53 -11.57 O 20.53 -8.04 C 17.72 -12.94 C 11.75 -13.62 C 19.84 -11.71 C 20.55 -10.49 C 12.93 -14.30 C 17.72 -10.49 C 12.93 -11.57 O 17.74 -8.04 O 15.48 -11.80 C 11.75 -12.26 C 18.43 -11.71 C 19.84 -9.26 C 18.43 -9.26 C 15.48 -14.08 C 16.31 -12.94 C 14.13 -12.26 C 14.13 -13.62 1 12 1 2 18 2 3 14 1 4 16 1 5 15 1 5 19 2 6 9 1 6 14 2 7 8 1 7 15 2 8 16 2 9 21 2 10 15 1 10 17 2 11 14 1 11 20 2 12 17 1 13 19 1 13 20 1 16 17 1 18 19 1 18 21 1 20 21 1', '21 23 C:56 18.45 -6.84 O 15.91 -15.41 O 10.53 -11.57 O 20.53 -8.04 C:112 17.72 -12.94 C:116 11.75 -13.62 C:126 19.84 -11.71 C:114 20.55 -10.49 C:126 12.93 -14.30 C:115 17.72 -10.49 C:100 12.93 -11.57 O 17.74 -8.04 O 15.48 -11.80 C:169 11.75 -12.26 C:126 18.43 -11.71 C:150 19.84 -9.26 C:149 18.43 -9.26 C:182 15.48 -14.08 C:148 16.31 -12.94 C:169 14.13 -12.26 C:114 14.13 -13.62 1 12 1 2 18 2 3 14 1 4 16 1 5 15 1 5 19 2 6 9 1 6 14 2 7 8 1 7 15 2 8 16 2 9 21 2 10 15 1 10 17 2 11 14 1 11 20 2 12 17 1 13 19 1 13 20 1 16 17 1 18 19 1 18 21 1 20 21 1', 'C16H12O5', 284.168, 'M', 'np03_583_4', 1006, '', '', '1', 1, NULL, NULL),
(8540, 'Latifoloside A', '', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@@:5]58[CH2:6][CH2:7][C@@:8]4([CH3:26])[C@:14]3([CH3:27])[CH2:15][CH2:16][C@@:17]2([C:28](=O)O[C@@H:301]1O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]1O)[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@@:19]([CH3:29])(O)[C@@:18]2([H])[C:13]3=[CH:12][CH2:11][C@:9]4([H])[C@@:10]5([CH3:25])[CH2:1][CH2:2][C@H:3](O[C@@H:101]6O[CH2:105][C@H:104](O)[C@H:103](O)[C@H:102]6O[C@@H:201]7O[C@@H:205]([CH3:206])[C@H:204](O)[C@@H:203](O)[C@H:202]7O)[C@@:4]8([CH3:24])[CH3:23]', '[H][C@@]58CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H](C)[C@@](C)(O)[C@@]2([H])C3=CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@@]8(C)C', '[H][C@@:56]58[CH2:19][CH2:34][C@@:41]4([CH3:18])[C@:42]3([CH3:24])[CH2:29][CH2:26][C@@:49]2([C:177](=O)O[C@@H:96]1O[C@H:79]([CH2:63]O)[C@@H:71](O)[C@H:79](O)[C@H:74]1O)[CH2:38][CH2:27][C@@H:42]([CH3:17])[C@@:73]([CH3:27])(O)[C@@:55]2([H])[C:139]3=[CH:129][CH2:24][C@:48]4([H])[C@@:37]5([CH3:16])[CH2:39][CH2:27][C@H:89](O[C@@H:105]6O[CH2:65][C@H:69](O)[C@H:74](O)[C@H:76]6O[C@@H:102]7O[C@@H:70]([CH3:19])[C@H:74](O)[C@@H:73](O)[C@H:72]7O)[C@@:40]8([CH3:17])[CH3:28]', '67 74 H 14.28 -13.01 H 15.47 -10.79 H 19.19 -8.83 C:30 20.40 -4.05 C:206 3.39 -13.98 C:24 12.11 -13.80 C:23 13.87 -13.80 C:29 18.48 -5.00 C:27 17.96 -11.17 C:26 16.74 -9.04 C:25 14.28 -9.04 O 21.60 -10.43 O 23.99 -13.21 O 5.77 -9.78 O 3.39 -16.79 O 5.77 -18.19 O 27.69 -8.32 O 27.69 -11.13 O 5.77 -12.58 O 25.19 -6.94 O 8.17 -16.79 O 17.80 -6.23 C:12 16.74 -7.60 C:306 25.19 -12.52 C:21 21.68 -6.20 C:2 11.82 -10.49 C:11 15.47 -8.32 C:1 13.04 -9.78 C:22 21.68 -7.60 C:15 19.19 -10.49 C:6 15.47 -12.58 C:7 16.74 -11.89 C:16 20.40 -9.78 C:105 8.17 -9.78 O 9.39 -10.49 O 22.80 -8.32 O 5.77 -13.98 O 23.99 -10.43 O 10.61 -12.58 O 8.17 -13.98 C:28 21.60 -9.04 C:13 17.96 -8.32 C:20 20.40 -5.47 C:205 4.60 -14.68 C:104 6.98 -10.49 C:204 4.60 -16.10 C:203 5.77 -16.79 C:303 26.43 -9.04 C:304 26.43 -10.43 C:103 6.98 -11.89 C:302 25.19 -8.32 C:202 6.98 -16.10 C:305 25.19 -11.17 C:3 11.82 -11.89 C:301 23.99 -9.04 C:201 6.98 -14.68 C:101 9.39 -11.89 C:102 8.17 -12.58 C:4 13.04 -12.58 C:19 19.19 -6.23 C:14 17.96 -9.78 C:5 14.28 -11.89 C:9 15.47 -9.78 C:18 19.19 -7.60 C:8 16.74 -10.49 C:10 14.28 -10.49 C:17 20.40 -8.32 62 1 -2 63 2 -2 64 3 -1 43 4 -2 44 5 -2 59 6 -1 59 7 -2 60 8 -1 61 9 -2 65 10 -1 66 11 -1 12 41 2 13 24 1 45 14 -1 46 15 -1 47 16 -2 48 17 -1 49 18 -2 50 19 -1 51 20 -2 52 21 -2 60 22 -2 23 27 1 23 42 2 53 24 -1 25 29 1 25 43 1 26 28 1 26 54 1 27 63 1 28 66 1 29 67 1 30 33 1 30 61 1 31 32 1 31 62 1 32 65 1 33 67 1 34 35 1 34 45 1 35 57 1 36 41 1 55 36 -1 37 44 1 37 56 1 38 53 1 38 55 1 54 39 -1 57 39 -1 56 40 -1 58 40 -2 67 41 -1 42 61 1 42 64 1 43 60 1 44 46 1 45 50 1 46 47 1 47 52 1 48 49 1 48 51 1 49 53 1 50 58 1 51 55 1 52 56 1 54 59 1 57 58 1 59 62 1 60 64 1 61 65 1 62 66 1 63 65 1 63 66 1 64 67 1', '67 74 H 14.28 -13.01 H 15.47 -10.79 H 19.19 -8.83 C 20.40 -4.05 C 3.39 -13.98 C 12.11 -13.80 C 13.87 -13.80 C 18.48 -5.00 C 17.96 -11.17 C 16.74 -9.04 C 14.28 -9.04 O 21.60 -10.43 O 23.99 -13.21 O 5.77 -9.78 O 3.39 -16.79 O 5.77 -18.19 O 27.69 -8.32 O 27.69 -11.13 O 5.77 -12.58 O 25.19 -6.94 O 8.17 -16.79 O 17.80 -6.23 C 16.74 -7.60 C 25.19 -12.52 C 21.68 -6.20 C 11.82 -10.49 C 15.47 -8.32 C 13.04 -9.78 C 21.68 -7.60 C 19.19 -10.49 C 15.47 -12.58 C 16.74 -11.89 C 20.40 -9.78 C 8.17 -9.78 O 9.39 -10.49 O 22.80 -8.32 O 5.77 -13.98 O 23.99 -10.43 O 10.61 -12.58 O 8.17 -13.98 C 21.60 -9.04 C 17.96 -8.32 C 20.40 -5.47 C 4.60 -14.68 C 6.98 -10.49 C 4.60 -16.10 C 5.77 -16.79 C 26.43 -9.04 C 26.43 -10.43 C 6.98 -11.89 C 25.19 -8.32 C 6.98 -16.10 C 25.19 -11.17 C 11.82 -11.89 C 23.99 -9.04 C 6.98 -14.68 C 9.39 -11.89 C 8.17 -12.58 C 13.04 -12.58 C 19.19 -6.23 C 17.96 -9.78 C 14.28 -11.89 C 15.47 -9.78 C 19.19 -7.60 C 16.74 -10.49 C 14.28 -10.49 C 20.40 -8.32 62 1 -2 63 2 -2 64 3 -1 43 4 -2 44 5 -2 59 6 -1 59 7 -2 60 8 -1 61 9 -2 65 10 -1 66 11 -1 12 41 2 13 24 1 45 14 -1 46 15 -1 47 16 -2 48 17 -1 49 18 -2 50 19 -1 51 20 -2 52 21 -2 60 22 -2 23 27 1 23 42 2 53 24 -1 25 29 1 25 43 1 26 28 1 26 54 1 27 63 1 28 66 1 29 67 1 30 33 1 30 61 1 31 32 1 31 62 1 32 65 1 33 67 1 34 35 1 34 45 1 35 57 1 36 41 1 55 36 -1 37 44 1 37 56 1 38 53 1 38 55 1 54 39 -1 57 39 -1 56 40 -1 58 40 -2 67 41 -1 42 61 1 42 64 1 43 60 1 44 46 1 45 50 1 46 47 1 47 52 1 48 49 1 48 51 1 49 53 1 50 58 1 51 55 1 52 56 1 54 59 1 57 58 1 59 62 1 60 64 1 61 65 1 62 66 1 63 65 1 63 66 1 64 67 1', '67 74 H 14.28 -13.01 H 15.47 -10.79 H 19.19 -8.83 C:17 20.40 -4.05 C:19 3.39 -13.98 C:17 12.11 -13.80 C:28 13.87 -13.80 C:27 18.48 -5.00 C:24 17.96 -11.17 C:18 16.74 -9.04 C:16 14.28 -9.04 O 21.60 -10.43 O 23.99 -13.21 O 5.77 -9.78 O 3.39 -16.79 O 5.77 -18.19 O 27.69 -8.32 O 27.69 -11.13 O 5.77 -12.58 O 25.19 -6.94 O 8.17 -16.79 O 17.80 -6.23 C:129 16.74 -7.60 C:63 25.19 -12.52 C:27 21.68 -6.20 C:27 11.82 -10.49 C:24 15.47 -8.32 C:39 13.04 -9.78 C:38 21.68 -7.60 C:29 19.19 -10.49 C:19 15.47 -12.58 C:34 16.74 -11.89 C:26 20.40 -9.78 C:65 8.17 -9.78 O 9.39 -10.49 O 22.80 -8.32 O 5.77 -13.98 O 23.99 -10.43 O 10.61 -12.58 O 8.17 -13.98 C:177 21.60 -9.04 C:139 17.96 -8.32 C:42 20.40 -5.47 C:70 4.60 -14.68 C:69 6.98 -10.49 C:74 4.60 -16.10 C:73 5.77 -16.79 C:79 26.43 -9.04 C:71 26.43 -10.43 C:74 6.98 -11.89 C:74 25.19 -8.32 C:72 6.98 -16.10 C:79 25.19 -11.17 C:89 11.82 -11.89 C:96 23.99 -9.04 C:102 6.98 -14.68 C:105 9.39 -11.89 C:76 8.17 -12.58 C:40 13.04 -12.58 C:73 19.19 -6.23 C:42 17.96 -9.78 C:56 14.28 -11.89 C:48 15.47 -9.78 C:55 19.19 -7.60 C:41 16.74 -10.49 C:37 14.28 -10.49 C:49 20.40 -8.32 62 1 -2 63 2 -2 64 3 -1 43 4 -2 44 5 -2 59 6 -1 59 7 -2 60 8 -1 61 9 -2 65 10 -1 66 11 -1 12 41 2 13 24 1 45 14 -1 46 15 -1 47 16 -2 48 17 -1 49 18 -2 50 19 -1 51 20 -2 52 21 -2 60 22 -2 23 27 1 23 42 2 53 24 -1 25 29 1 25 43 1 26 28 1 26 54 1 27 63 1 28 66 1 29 67 1 30 33 1 30 61 1 31 32 1 31 62 1 32 65 1 33 67 1 34 35 1 34 45 1 35 57 1 36 41 1 55 36 -1 37 44 1 37 56 1 38 53 1 38 55 1 54 39 -1 57 39 -1 56 40 -1 58 40 -2 67 41 -1 42 61 1 42 64 1 43 60 1 44 46 1 45 50 1 46 47 1 47 52 1 48 49 1 48 51 1 49 53 1 50 58 1 51 55 1 52 56 1 54 59 1 57 58 1 59 62 1 60 64 1 61 65 1 62 66 1 63 65 1 63 66 1 64 67 1', 'C47H76O17', 912.517, 'P', 'ph45_1501_1', 1731, '', '', '1', 1, NULL, NULL),
(8541, 'Kudinoside G', '', 'Terpenoids', 'Triterpenoids', 'Ursanes', '[H][C@@:5]59[CH2:6][CH2:7][C@@:8]4([CH3:26])[C@:14]3([CH3:27])[CH2:15][CH2:16][C@@:17]2([C:28](=O)O[C@@H:301]1O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]1O)[CH2:22][CH2:21][C@@H:20]([CH3:30])[C@@:19]([CH3:29])(O)[C@@:18]2([H])[C:13]3=[CH:12][CH2:11][C@:9]4([H])[C@@:10]5([CH3:25])[CH2:1][CH2:2][C@H:3](O[C@@H:101]7O[CH2:105][C@H:104](O)[C@H:103](O[C@@H:401]6O[C@H:405]([CH2:406]O)[C@@H:404](O)[C@H:403](O)[C@H:402]6O)[C@H:102]7O[C@@H:201]8O[C@@H:205]([CH3:206])[C@H:204](O)[C@@H:203](O)[C@H:202]8O)[C@@:4]9([CH3:24])[CH3:23]', '[H][C@@]59CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H](C)[C@@](C)(O)[C@@]2([H])C3=CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]7O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@]9(C)C', '[H][C@@:56]59[CH2:19][CH2:34][C@@:41]4([CH3:18])[C@:42]3([CH3:25])[CH2:29][CH2:26][C@@:49]2([C:177](=O)O[C@@H:96]1O[C@H:79]([CH2:62]O)[C@@H:72](O)[C@H:79](O)[C@H:74]1O)[CH2:38][CH2:27][C@@H:42]([CH3:17])[C@@:73]([CH3:27])(O)[C@@:55]2([H])[C:139]3=[CH:129][CH2:24][C@:42]4([H])[C@@:37]5([CH3:16])[CH2:39][CH2:27][C@H:88](O[C@@H:105]7O[CH2:65][C@H:68](O)[C@H:82](O[C@@H:105]6O[C@H:79]([CH2:63]O)[C@@H:71](O)[C@H:78](O)[C@H:75]6O)[C@H:75]7O[C@@H:102]8O[C@@H:70]([CH3:19])[C@H:74](O)[C@@H:73](O)[C@H:73]8O)[C@@:39]9([CH3:17])[CH3:28]', '78 86 H 15.56 -13.01 H 16.75 -10.79 H 20.48 -8.83 C:30 21.69 -4.05 C:206 4.68 -13.98 C:24 13.40 -13.80 C:23 15.15 -13.80 C:29 19.77 -5.00 C:27 19.25 -11.17 C:26 18.03 -9.04 C:25 15.56 -9.04 O 22.89 -10.43 O 25.28 -13.21 O 3.47 -7.69 O 7.06 -9.81 O 4.68 -16.79 O 7.06 -18.20 O 28.97 -8.32 O 2.20 -12.57 O 28.97 -11.17 O 2.20 -9.81 O 26.48 -6.94 O 9.46 -16.79 O 3.63 -13.52 O 19.09 -6.23 C:12 18.03 -7.60 C:306 26.48 -12.57 C:406 4.68 -8.39 C:21 22.97 -6.23 C:2 13.11 -10.49 C:11 16.75 -8.32 C:1 14.32 -9.79 C:22 22.97 -7.60 C:15 20.48 -10.49 C:6 16.75 -12.58 C:7 18.03 -11.89 C:16 21.69 -9.78 C:105 9.46 -9.79 O 10.68 -10.49 O 24.09 -8.32 O 7.06 -13.98 O 25.28 -10.43 O 5.89 -10.49 O 11.90 -12.58 O 7.06 -12.59 O 9.46 -13.98 C:28 22.89 -9.04 C:13 19.25 -8.32 C:20 21.69 -5.47 C:205 5.89 -14.68 C:104 8.27 -10.49 C:204 5.89 -16.10 C:203 7.06 -16.79 C:303 27.71 -9.04 C:403 3.42 -11.89 C:304 27.71 -10.43 C:404 3.42 -10.49 C:302 26.48 -8.32 C:202 8.27 -16.10 C:402 4.68 -12.59 C:305 26.48 -11.17 C:405 4.68 -9.79 C:3 13.11 -11.89 C:301 25.28 -9.04 C:201 8.27 -14.68 C:401 5.89 -11.89 C:101 10.68 -11.89 C:103 8.27 -11.89 C:102 9.46 -12.59 C:4 14.32 -12.59 C:19 20.48 -6.23 C:14 19.25 -9.79 C:5 15.56 -11.89 C:9 16.75 -9.79 C:18 20.48 -7.60 C:8 18.03 -10.49 C:10 15.56 -10.49 C:17 21.69 -8.32 73 1 -2 74 2 -2 75 3 -1 49 4 -2 50 5 -2 70 6 -1 70 7 -2 71 8 -1 72 9 -2 76 10 -1 77 11 -1 12 47 2 13 27 1 14 28 1 51 15 -1 52 16 -1 53 17 -2 54 18 -1 55 19 -1 56 20 -2 57 21 -2 58 22 -2 59 23 -2 60 24 -2 71 25 -2 26 31 1 26 48 2 61 27 -1 62 28 -1 29 33 1 29 49 1 30 32 1 30 63 1 31 74 1 32 77 1 33 78 1 34 37 1 34 72 1 35 36 1 35 73 1 36 76 1 37 78 1 38 39 1 38 51 1 39 67 1 40 47 1 64 40 -1 41 50 1 41 65 1 42 61 1 42 64 1 43 62 1 43 66 1 63 44 -1 67 44 -1 66 45 -1 68 45 -1 65 46 -1 69 46 -2 78 47 -1 48 72 1 48 75 1 49 71 1 50 52 1 51 68 1 52 53 1 53 59 1 54 56 1 54 58 1 55 57 1 55 60 1 56 61 1 57 62 1 58 64 1 59 65 1 60 66 1 63 70 1 67 69 1 68 69 1 70 73 1 71 75 1 72 76 1 73 77 1 74 76 1 74 77 1 75 78 1', '78 86 H 15.56 -13.01 H 16.75 -10.79 H 20.48 -8.83 C 21.69 -4.05 C 4.68 -13.98 C 13.40 -13.80 C 15.15 -13.80 C 19.77 -5.00 C 19.25 -11.17 C 18.03 -9.04 C 15.56 -9.04 O 22.89 -10.43 O 25.28 -13.21 O 3.47 -7.69 O 7.06 -9.81 O 4.68 -16.79 O 7.06 -18.20 O 28.97 -8.32 O 2.20 -12.57 O 28.97 -11.17 O 2.20 -9.81 O 26.48 -6.94 O 9.46 -16.79 O 3.63 -13.52 O 19.09 -6.23 C 18.03 -7.60 C 26.48 -12.57 C 4.68 -8.39 C 22.97 -6.23 C 13.11 -10.49 C 16.75 -8.32 C 14.32 -9.79 C 22.97 -7.60 C 20.48 -10.49 C 16.75 -12.58 C 18.03 -11.89 C 21.69 -9.78 C 9.46 -9.79 O 10.68 -10.49 O 24.09 -8.32 O 7.06 -13.98 O 25.28 -10.43 O 5.89 -10.49 O 11.90 -12.58 O 7.06 -12.59 O 9.46 -13.98 C 22.89 -9.04 C 19.25 -8.32 C 21.69 -5.47 C 5.89 -14.68 C 8.27 -10.49 C 5.89 -16.10 C 7.06 -16.79 C 27.71 -9.04 C 3.42 -11.89 C 27.71 -10.43 C 3.42 -10.49 C 26.48 -8.32 C 8.27 -16.10 C 4.68 -12.59 C 26.48 -11.17 C 4.68 -9.79 C 13.11 -11.89 C 25.28 -9.04 C 8.27 -14.68 C 5.89 -11.89 C 10.68 -11.89 C 8.27 -11.89 C 9.46 -12.59 C 14.32 -12.59 C 20.48 -6.23 C 19.25 -9.79 C 15.56 -11.89 C 16.75 -9.79 C 20.48 -7.60 C 18.03 -10.49 C 15.56 -10.49 C 21.69 -8.32 73 1 -2 74 2 -2 75 3 -1 49 4 -2 50 5 -2 70 6 -1 70 7 -2 71 8 -1 72 9 -2 76 10 -1 77 11 -1 12 47 2 13 27 1 14 28 1 51 15 -1 52 16 -1 53 17 -2 54 18 -1 55 19 -1 56 20 -2 57 21 -2 58 22 -2 59 23 -2 60 24 -2 71 25 -2 26 31 1 26 48 2 61 27 -1 62 28 -1 29 33 1 29 49 1 30 32 1 30 63 1 31 74 1 32 77 1 33 78 1 34 37 1 34 72 1 35 36 1 35 73 1 36 76 1 37 78 1 38 39 1 38 51 1 39 67 1 40 47 1 64 40 -1 41 50 1 41 65 1 42 61 1 42 64 1 43 62 1 43 66 1 63 44 -1 67 44 -1 66 45 -1 68 45 -1 65 46 -1 69 46 -2 78 47 -1 48 72 1 48 75 1 49 71 1 50 52 1 51 68 1 52 53 1 53 59 1 54 56 1 54 58 1 55 57 1 55 60 1 56 61 1 57 62 1 58 64 1 59 65 1 60 66 1 63 70 1 67 69 1 68 69 1 70 73 1 71 75 1 72 76 1 73 77 1 74 76 1 74 77 1 75 78 1', '78 86 H 15.56 -13.01 H 16.75 -10.79 H 20.48 -8.83 C:17 21.69 -4.05 C:19 4.68 -13.98 C:17 13.40 -13.80 C:28 15.15 -13.80 C:27 19.77 -5.00 C:25 19.25 -11.17 C:18 18.03 -9.04 C:16 15.56 -9.04 O 22.89 -10.43 O 25.28 -13.21 O 3.47 -7.69 O 7.06 -9.81 O 4.68 -16.79 O 7.06 -18.20 O 28.97 -8.32 O 2.20 -12.57 O 28.97 -11.17 O 2.20 -9.81 O 26.48 -6.94 O 9.46 -16.79 O 3.63 -13.52 O 19.09 -6.23 C:129 18.03 -7.60 C:62 26.48 -12.57 C:63 4.68 -8.39 C:27 22.97 -6.23 C:27 13.11 -10.49 C:24 16.75 -8.32 C:39 14.32 -9.79 C:38 22.97 -7.60 C:29 20.48 -10.49 C:19 16.75 -12.58 C:34 18.03 -11.89 C:26 21.69 -9.78 C:65 9.46 -9.79 O 10.68 -10.49 O 24.09 -8.32 O 7.06 -13.98 O 25.28 -10.43 O 5.89 -10.49 O 11.90 -12.58 O 7.06 -12.59 O 9.46 -13.98 C:177 22.89 -9.04 C:139 19.25 -8.32 C:42 21.69 -5.47 C:70 5.89 -14.68 C:68 8.27 -10.49 C:74 5.89 -16.10 C:73 7.06 -16.79 C:79 27.71 -9.04 C:78 3.42 -11.89 C:72 27.71 -10.43 C:71 3.42 -10.49 C:74 26.48 -8.32 C:73 8.27 -16.10 C:75 4.68 -12.59 C:79 26.48 -11.17 C:79 4.68 -9.79 C:88 13.11 -11.89 C:96 25.28 -9.04 C:102 8.27 -14.68 C:105 5.89 -11.89 C:105 10.68 -11.89 C:82 8.27 -11.89 C:75 9.46 -12.59 C:39 14.32 -12.59 C:73 20.48 -6.23 C:42 19.25 -9.79 C:56 15.56 -11.89 C:42 16.75 -9.79 C:55 20.48 -7.60 C:41 18.03 -10.49 C:37 15.56 -10.49 C:49 21.69 -8.32 73 1 -2 74 2 -2 75 3 -1 49 4 -2 50 5 -2 70 6 -1 70 7 -2 71 8 -1 72 9 -2 76 10 -1 77 11 -1 12 47 2 13 27 1 14 28 1 51 15 -1 52 16 -1 53 17 -2 54 18 -1 55 19 -1 56 20 -2 57 21 -2 58 22 -2 59 23 -2 60 24 -2 71 25 -2 26 31 1 26 48 2 61 27 -1 62 28 -1 29 33 1 29 49 1 30 32 1 30 63 1 31 74 1 32 77 1 33 78 1 34 37 1 34 72 1 35 36 1 35 73 1 36 76 1 37 78 1 38 39 1 38 51 1 39 67 1 40 47 1 64 40 -1 41 50 1 41 65 1 42 61 1 42 64 1 43 62 1 43 66 1 63 44 -1 67 44 -1 66 45 -1 68 45 -1 65 46 -1 69 46 -2 78 47 -1 48 72 1 48 75 1 49 71 1 50 52 1 51 68 1 52 53 1 53 59 1 54 56 1 54 58 1 55 57 1 55 60 1 56 61 1 57 62 1 58 64 1 59 65 1 60 66 1 63 70 1 67 69 1 68 69 1 70 73 1 71 75 1 72 76 1 73 77 1 74 76 1 74 77 1 75 78 1', 'C53H86O22', 1074.58, 'P', 'ph45_1501_6', 1731, '', '', '1', 1, NULL, NULL);
