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
(1168, 'Persianone B', '', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:105]56[C@H:106](O)[C@@H:107](O[C@@H:7]3[C@@H:8]([CH3:17])[C@:9](O)([CH2:11][CH2:12][c:13]1[cH:14][cH:15]o[cH:16]1)[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@@:4]([CH3:19])([CH3:18])[C@:5]2([H])[C@@H:6]3O)[C:108]([CH3:117])=[C:109]([CH2:111][CH2:112][c:113]4[cH:114][cH:115]o[cH:116]4)[C@@:110]5([CH3:120])[CH2:101][CH2:102][CH2:103][C@@:104]6([CH3:119])[CH3:118]', '[H][C@@]56[C@H](O)[C@@H](O[C@@H]3[C@@H](C)[C@](O)(CCc1ccoc1)[C@@]2(C)CCC[C@@](C)(C)[C@]2([H])[C@@H]3O)C(C)=C(CCc4ccoc4)[C@@]5(C)CCC[C@@]6(C)C', '[H][C@@:49]56[C@H:72](O)[C@@H:68](O[C@@H:65]3[C@@H:36]([CH3:12])[C@:78](O)([CH2:35][CH2:23][c:125]1[cH:111][cH:143]o[cH:139]1)[C@@:43]2([CH3:20])[CH2:34][CH2:19][CH2:44][C@@:34]([CH3:25])([CH3:34])[C@:47]2([H])[C@@H:67]3O)[C:124]([CH3:19])=[C:145]([CH2:29][CH2:25][c:125]4[cH:111][cH:143]o[cH:139]4)[C@@:39]5([CH3:22])[CH2:40][CH2:19][CH2:43][C@@:34]6([CH3:24])[CH3:34]', '48 53 H 19.43 -15.30 H 13.51 -12.56 C:117 15.28 -13.90 C:17 17.30 -9.40 C:119 21.00 -17.22 C:118 20.16 -15.20 C:19 11.27 -13.38 C:18 12.93 -13.49 C:120 16.15 -17.30 C:20 13.51 -8.62 O 19.76 -13.70 O 14.80 -13.46 O 16.06 -8.63 C:115 10.89 -18.27 C:15 16.67 -3.60 C:114 12.41 -17.97 C:14 17.13 -4.92 C:116 11.13 -16.02 C:16 14.87 -4.98 C:102 18.57 -18.67 C:2 10.97 -10.09 C:111 14.87 -16.55 C:112 13.63 -15.87 C:12 16.02 -7.15 C:103 19.78 -17.95 C:3 10.97 -11.58 C:101 17.34 -17.97 C:1 12.23 -9.34 C:11 14.80 -7.90 O 17.31 -12.31 O 10.16 -17.05 O 15.26 -3.64 C:108 16.10 -14.43 C:109 16.10 -15.86 C:113 12.41 -16.56 C:13 16.02 -5.75 C:8 16.09 -10.09 C:106 18.55 -14.42 C:6 14.80 -12.32 C:107 17.31 -13.72 C:7 16.09 -11.58 C:104 19.78 -16.53 C:4 12.23 -12.32 C:110 17.33 -16.55 C:10 13.51 -10.09 C:9 14.80 -9.34 C:105 18.55 -15.85 C:5 13.51 -11.58 47 1 -2 48 2 -2 3 33 1 37 4 -2 42 5 -1 42 6 -2 43 7 -1 43 8 -2 44 9 -1 45 10 -1 38 11 -1 39 12 -1 46 13 -2 14 16 2 14 31 1 15 17 2 15 32 1 16 35 1 17 36 1 18 31 1 18 35 2 19 32 1 19 36 2 20 25 1 20 27 1 21 26 1 21 28 1 22 23 1 22 34 1 23 35 1 24 29 1 24 36 1 25 42 1 26 43 1 27 44 1 28 45 1 46 29 -1 40 30 -2 41 30 -1 33 34 2 33 40 1 34 44 1 37 41 1 37 46 1 38 40 1 38 47 1 39 41 1 39 48 1 42 47 1 43 48 1 44 47 1 45 46 1 45 48 1', '48 53 H 19.43 -15.30 H 13.51 -12.56 C 15.28 -13.90 C 17.30 -9.40 C 21.00 -17.22 C 20.16 -15.20 C 11.27 -13.38 C 12.93 -13.49 C 16.15 -17.30 C 13.51 -8.62 O 19.76 -13.70 O 14.80 -13.46 O 16.06 -8.63 C 10.89 -18.27 C 16.67 -3.60 C 12.41 -17.97 C 17.13 -4.92 C 11.13 -16.02 C 14.87 -4.98 C 18.57 -18.67 C 10.97 -10.09 C 14.87 -16.55 C 13.63 -15.87 C 16.02 -7.15 C 19.78 -17.95 C 10.97 -11.58 C 17.34 -17.97 C 12.23 -9.34 C 14.80 -7.90 O 17.31 -12.31 O 10.16 -17.05 O 15.26 -3.64 C 16.10 -14.43 C 16.10 -15.86 C 12.41 -16.56 C 16.02 -5.75 C 16.09 -10.09 C 18.55 -14.42 C 14.80 -12.32 C 17.31 -13.72 C 16.09 -11.58 C 19.78 -16.53 C 12.23 -12.32 C 17.33 -16.55 C 13.51 -10.09 C 14.80 -9.34 C 18.55 -15.85 C 13.51 -11.58 47 1 -2 48 2 -2 3 33 1 37 4 -2 42 5 -1 42 6 -2 43 7 -1 43 8 -2 44 9 -1 45 10 -1 38 11 -1 39 12 -1 46 13 -2 14 16 2 14 31 1 15 17 2 15 32 1 16 35 1 17 36 1 18 31 1 18 35 2 19 32 1 19 36 2 20 25 1 20 27 1 21 26 1 21 28 1 22 23 1 22 34 1 23 35 1 24 29 1 24 36 1 25 42 1 26 43 1 27 44 1 28 45 1 46 29 -1 40 30 -2 41 30 -1 33 34 2 33 40 1 34 44 1 37 41 1 37 46 1 38 40 1 38 47 1 39 41 1 39 48 1 42 47 1 43 48 1 44 47 1 45 46 1 45 48 1', '48 53 H 19.43 -15.30 H 13.51 -12.56 C:19 15.28 -13.90 C:12 17.30 -9.40 C:24 21.00 -17.22 C:34 20.16 -15.20 C:25 11.27 -13.38 C:34 12.93 -13.49 C:22 16.15 -17.30 C:20 13.51 -8.62 O 19.76 -13.70 O 14.80 -13.46 O 16.06 -8.63 C:143 10.89 -18.27 C:143 16.67 -3.60 C:111 12.41 -17.97 C:111 17.13 -4.92 C:139 11.13 -16.02 C:139 14.87 -4.98 C:19 18.57 -18.67 C:19 10.97 -10.09 C:29 14.87 -16.55 C:25 13.63 -15.87 C:23 16.02 -7.15 C:43 19.78 -17.95 C:44 10.97 -11.58 C:40 17.34 -17.97 C:34 12.23 -9.34 C:35 14.80 -7.90 O 17.31 -12.31 O 10.16 -17.05 O 15.26 -3.64 C:124 16.10 -14.43 C:145 16.10 -15.86 C:125 12.41 -16.56 C:125 16.02 -5.75 C:36 16.09 -10.09 C:72 18.55 -14.42 C:67 14.80 -12.32 C:68 17.31 -13.72 C:65 16.09 -11.58 C:34 19.78 -16.53 C:34 12.23 -12.32 C:39 17.33 -16.55 C:43 13.51 -10.09 C:78 14.80 -9.34 C:49 18.55 -15.85 C:47 13.51 -11.58 47 1 -2 48 2 -2 3 33 1 37 4 -2 42 5 -1 42 6 -2 43 7 -1 43 8 -2 44 9 -1 45 10 -1 38 11 -1 39 12 -1 46 13 -2 14 16 2 14 31 1 15 17 2 15 32 1 16 35 1 17 36 1 18 31 1 18 35 2 19 32 1 19 36 2 20 25 1 20 27 1 21 26 1 21 28 1 22 23 1 22 34 1 23 35 1 24 29 1 24 36 1 25 42 1 26 43 1 27 44 1 28 45 1 46 29 -1 40 30 -2 41 30 -1 33 34 2 33 40 1 34 44 1 37 41 1 37 46 1 38 40 1 38 47 1 39 41 1 39 48 1 42 47 1 43 48 1 44 47 1 45 46 1 45 48 1', 'C40H60O6', 636.44, 'C', 'ph40_875_5A', 4300, '', '', '1', 1, NULL, NULL),
(1169, 'Tarapacol  diacetate ', '', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]23[CH2:6][CH2:7][C@@:8]1([CH3:17])O[C@:13]([CH3:16])([CH:14]([CH2:15]O[C:15001]([CH3:15002])=O)O[C:14001]([CH3:14002])=O)[CH2:12][CH2:11][CH:9]1[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@@:4]3([CH3:19])[CH3:18]', '[H][C@@]23CC[C@@]1(C)O[C@](C)(C(COC(C)=O)OC(C)=O)CCC1[C@@]2(C)CCC[C@@]3(C)C', '[H][C@@:53]23[CH2:20][CH2:44][C@@:75]1([CH3:25])O[C@:73]([CH3:26])([CH:77]([CH2:64]O[C:171]([CH3:21])=O)O[C:171]([CH3:21])=O)[CH2:29][CH2:14][CH:57]1[C@@:37]2([CH3:15])[CH2:39][CH2:19][CH2:42][C@@:33]3([CH3:21])[CH3:33]', '30 32 H 12.54 -15.05 C:15002 19.82 -14.09 C:14002 19.89 -8.48 C:18 12.26 -15.86 C:19 10.35 -15.85 C:16 16.24 -9.15 C:17 15.01 -11.27 C:20 12.54 -11.23 O 21.06 -12.01 O 18.68 -6.38 C:2 10.06 -12.67 C:11 13.79 -10.54 C:3 10.06 -14.09 C:1 11.30 -11.94 C:12 15.01 -9.84 C:7 15.01 -14.09 C:6 13.78 -14.81 C:15 18.66 -10.57 O 18.64 -11.97 O 17.46 -8.46 O 16.22 -11.96 C:15001 19.84 -12.69 C:14001 18.68 -7.78 C:14 17.45 -9.86 C:9 13.78 -11.94 C:4 11.30 -14.81 C:13 16.23 -10.55 C:8 15.01 -12.67 C:5 12.54 -14.09 C:10 12.54 -12.67 29 1 -2 2 22 1 3 23 1 26 4 -2 26 5 -1 27 6 -2 28 7 -1 30 8 -1 9 22 2 10 23 2 11 13 1 11 14 1 12 15 1 12 25 1 13 26 1 14 30 1 15 27 1 16 17 1 16 28 1 17 29 1 18 19 1 18 24 1 19 22 1 20 23 1 20 24 1 21 27 1 21 28 1 24 27 1 25 28 1 25 30 1 26 29 1 29 30 1', '30 32 H 12.54 -15.05 C 19.82 -14.09 C 19.89 -8.48 C 12.26 -15.86 C 10.35 -15.85 C 16.24 -9.15 C 15.01 -11.27 C 12.54 -11.23 O 21.06 -12.01 O 18.68 -6.38 C 10.06 -12.67 C 13.79 -10.54 C 10.06 -14.09 C 11.30 -11.94 C 15.01 -9.84 C 15.01 -14.09 C 13.78 -14.81 C 18.66 -10.57 O 18.64 -11.97 O 17.46 -8.46 O 16.22 -11.96 C 19.84 -12.69 C 18.68 -7.78 C 17.45 -9.86 C 13.78 -11.94 C 11.30 -14.81 C 16.23 -10.55 C 15.01 -12.67 C 12.54 -14.09 C 12.54 -12.67 29 1 -2 2 22 1 3 23 1 26 4 -2 26 5 -1 27 6 -2 28 7 -1 30 8 -1 9 22 2 10 23 2 11 13 1 11 14 1 12 15 1 12 25 1 13 26 1 14 30 1 15 27 1 16 17 1 16 28 1 17 29 1 18 19 1 18 24 1 19 22 1 20 23 1 20 24 1 21 27 1 21 28 1 24 27 1 25 28 1 25 30 1 26 29 1 29 30 1', '30 32 H 12.54 -15.05 C:21 19.82 -14.09 C:21 19.89 -8.48 C:33 12.26 -15.86 C:21 10.35 -15.85 C:26 16.24 -9.15 C:25 15.01 -11.27 C:15 12.54 -11.23 O 21.06 -12.01 O 18.68 -6.38 C:19 10.06 -12.67 C:14 13.79 -10.54 C:42 10.06 -14.09 C:39 11.30 -11.94 C:29 15.01 -9.84 C:44 15.01 -14.09 C:20 13.78 -14.81 C:64 18.66 -10.57 O 18.64 -11.97 O 17.46 -8.46 O 16.22 -11.96 C:171 19.84 -12.69 C:171 18.68 -7.78 C:77 17.45 -9.86 C:57 13.78 -11.94 C:33 11.30 -14.81 C:73 16.23 -10.55 C:75 15.01 -12.67 C:53 12.54 -14.09 C:37 12.54 -12.67 29 1 -2 2 22 1 3 23 1 26 4 -2 26 5 -1 27 6 -2 28 7 -1 30 8 -1 9 22 2 10 23 2 11 13 1 11 14 1 12 15 1 12 25 1 13 26 1 14 30 1 15 27 1 16 17 1 16 28 1 17 29 1 18 19 1 18 24 1 19 22 1 20 23 1 20 24 1 21 27 1 21 28 1 24 27 1 25 28 1 25 30 1 26 29 1 29 30 1', 'C24H40O5', 408.262, 'C', 'ph40_1201_1', 2593, '', 'Labdanes', '1', 1, NULL, NULL),
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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
(1187, '3-Oxomarrubiin ', '', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]23[C@H:6]4[CH2:7][C@@H:8]([CH3:17])[C@:9](O)([CH2:11][CH2:12][c:13]1[cH:14][cH:15]o[cH:16]1)[C@@:10]2([CH3:20])[CH2:1][CH2:2][C:3](=O)[C@:4]3([CH3:18])[C:19](=O)O4', '[H][C@@]23[C@H]4C[C@@H](C)[C@](O)(CCc1ccoc1)[C@@]2(C)CCC(=O)[C@]3(C)C(=O)O4', '[H][C@@:47]23[C@H:75]4[CH2:31][C@@H:32]([CH3:16])[C@:75](O)([CH2:29][CH2:20][c:125]1[cH:111][cH:143]o[cH:139]1)[C@@:40]2([CH3:20])[CH2:35][CH2:34][C:207](=O)[C@:53]3([CH3:18])[C:175](=O)O4', '26 29 H 15.49 -14.42 C:17 19.32 -11.19 C:20 15.49 -10.64 C:18 13.33 -15.21 O 11.84 -14.17 O 13.81 -16.53 O 17.92 -10.65 C:15 18.62 -5.72 C:14 19.06 -7.03 C:16 16.81 -7.05 C:2 13.05 -12.08 C:12 17.95 -9.23 C:1 14.27 -11.35 C:11 16.74 -9.95 C:7 17.95 -13.49 O 16.32 -15.51 O 17.24 -5.72 C:3 13.05 -13.49 C:19 14.73 -15.50 C:13 17.94 -7.85 C:8 17.95 -12.08 C:6 16.74 -14.20 C:10 15.49 -12.08 C:4 14.27 -14.20 C:5 15.49 -13.49 C:9 16.74 -11.35 25 1 -2 21 2 -2 23 3 -1 24 4 -2 5 18 2 6 19 2 26 7 -2 8 9 2 8 17 1 9 20 1 10 17 1 10 20 2 11 13 1 11 18 1 12 14 1 12 20 1 13 23 1 14 26 1 15 21 1 15 22 1 16 19 1 22 16 -1 18 24 1 19 24 1 21 26 1 22 25 1 23 25 1 23 26 1 24 25 1', '26 29 H 15.49 -14.42 C 19.32 -11.19 C 15.49 -10.64 C 13.33 -15.21 O 11.84 -14.17 O 13.81 -16.53 O 17.92 -10.65 C 18.62 -5.72 C 19.06 -7.03 C 16.81 -7.05 C 13.05 -12.08 C 17.95 -9.23 C 14.27 -11.35 C 16.74 -9.95 C 17.95 -13.49 O 16.32 -15.51 O 17.24 -5.72 C 13.05 -13.49 C 14.73 -15.50 C 17.94 -7.85 C 17.95 -12.08 C 16.74 -14.20 C 15.49 -12.08 C 14.27 -14.20 C 15.49 -13.49 C 16.74 -11.35 25 1 -2 21 2 -2 23 3 -1 24 4 -2 5 18 2 6 19 2 26 7 -2 8 9 2 8 17 1 9 20 1 10 17 1 10 20 2 11 13 1 11 18 1 12 14 1 12 20 1 13 23 1 14 26 1 15 21 1 15 22 1 16 19 1 22 16 -1 18 24 1 19 24 1 21 26 1 22 25 1 23 25 1 23 26 1 24 25 1', '26 29 H 15.49 -14.42 C:16 19.32 -11.19 C:20 15.49 -10.64 C:18 13.33 -15.21 O 11.84 -14.17 O 13.81 -16.53 O 17.92 -10.65 C:143 18.62 -5.72 C:111 19.06 -7.03 C:139 16.81 -7.05 C:34 13.05 -12.08 C:20 17.95 -9.23 C:35 14.27 -11.35 C:29 16.74 -9.95 C:31 17.95 -13.49 O 16.32 -15.51 O 17.24 -5.72 C:207 13.05 -13.49 C:175 14.73 -15.50 C:125 17.94 -7.85 C:32 17.95 -12.08 C:75 16.74 -14.20 C:40 15.49 -12.08 C:53 14.27 -14.20 C:47 15.49 -13.49 C:75 16.74 -11.35 25 1 -2 21 2 -2 23 3 -1 24 4 -2 5 18 2 6 19 2 26 7 -2 8 9 2 8 17 1 9 20 1 10 17 1 10 20 2 11 13 1 11 18 1 12 14 1 12 20 1 13 23 1 14 26 1 15 21 1 15 22 1 16 19 1 22 16 -1 18 24 1 19 24 1 21 26 1 22 25 1 23 25 1 23 26 1 24 25 1', 'C20H26O5', 346.219, 'C+C', 'ph41_1569_3', 1990, '', 'Identico a ph41_1569_1', '2', 1, NULL, NULL),
(1188, '', '9alfa,13alfa,15,16-Bisepoxy-15-hydroxy-3-oxo-labdan-6eta-19-olide', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]34[C@H:6]5[CH2:7][C@@H:8]([CH3:17])[C@:9]2([CH2:11][C:12](=O)[C@@:13]1([CH2:16]O[C@H:15](O)[CH2:14]1)O2)[C@@:10]3([CH3:20])[CH2:1][CH2:2][C:3](=O)[C@:4]4([CH3:18])[C:19](=O)O5', '[H][C@@]34[C@H]5C[C@@H](C)[C@]2(CC(=O)[C@@]1(CO[C@H](O)C1)O2)[C@@]3(C)CCC(=O)[C@]4(C)C(=O)O5', '[H][C@@:48]34[C@H:75]5[CH2:31][C@@H:31]([CH3:17])[C@:90]2([CH2:29][C:29](=O)[C@@:89]1([CH2:78]O[C@H:99](O)[CH2:47]1)O2)[C@@:39]3([CH3:20])[CH2:35][CH2:34][C:206](=O)[C@:54]4([CH3:19])[C:174](=O)O5', '28 32 H 15.40 -14.32 C:17 19.18 -11.16 C:20 15.40 -11.07 C:18 13.16 -15.15 O 11.65 -14.04 O 15.09 -7.85 O 13.89 -16.52 O 19.13 -5.79 C:2 12.87 -11.90 C:1 14.14 -11.16 C:16 18.70 -9.43 C:7 17.94 -13.35 C:11 15.51 -10.34 C:14 17.35 -7.56 O 19.53 -8.27 O 16.14 -15.37 O 17.79 -10.31 C:3 12.87 -13.35 C:12 15.94 -8.99 C:19 14.69 -15.37 C:8 17.94 -11.90 C:15 18.70 -7.12 C:6 16.66 -14.08 C:10 15.40 -11.90 C:4 14.14 -14.08 C:5 15.40 -13.35 C:13 17.34 -8.98 C:9 16.66 -11.16 26 1 -2 21 2 -2 24 3 -1 25 4 -2 5 18 2 6 19 2 7 20 2 22 8 -1 9 10 1 9 18 1 10 24 1 11 15 1 11 27 1 12 21 1 12 23 1 13 19 1 13 28 1 14 22 1 14 27 1 15 22 1 16 20 1 23 16 -1 27 17 -2 28 17 -2 18 25 1 19 27 1 20 25 1 21 28 1 23 26 1 24 26 1 24 28 1 25 26 1', '28 32 H 15.40 -14.32 C 19.18 -11.16 C 15.40 -11.07 C 13.16 -15.15 O 11.65 -14.04 O 15.09 -7.85 O 13.89 -16.52 O 19.13 -5.79 C 12.87 -11.90 C 14.14 -11.16 C 18.70 -9.43 C 17.94 -13.35 C 15.51 -10.34 C 17.35 -7.56 O 19.53 -8.27 O 16.14 -15.37 O 17.79 -10.31 C 12.87 -13.35 C 15.94 -8.99 C 14.69 -15.37 C 17.94 -11.90 C 18.70 -7.12 C 16.66 -14.08 C 15.40 -11.90 C 14.14 -14.08 C 15.40 -13.35 C 17.34 -8.98 C 16.66 -11.16 26 1 -2 21 2 -2 24 3 -1 25 4 -2 5 18 2 6 19 2 7 20 2 22 8 -1 9 10 1 9 18 1 10 24 1 11 15 1 11 27 1 12 21 1 12 23 1 13 19 1 13 28 1 14 22 1 14 27 1 15 22 1 16 20 1 23 16 -1 27 17 -2 28 17 -2 18 25 1 19 27 1 20 25 1 21 28 1 23 26 1 24 26 1 24 28 1 25 26 1', '28 32 H 15.40 -14.32 C:17 19.18 -11.16 C:20 15.40 -11.07 C:19 13.16 -15.15 O 11.65 -14.04 O 15.09 -7.85 O 13.89 -16.52 O 19.13 -5.79 C:34 12.87 -11.90 C:35 14.14 -11.16 C:78 18.70 -9.43 C:31 17.94 -13.35 C:29 15.51 -10.34 C:47 17.35 -7.56 O 19.53 -8.27 O 16.14 -15.37 O 17.79 -10.31 C:206 12.87 -13.35 C:29 15.94 -8.99 C:174 14.69 -15.37 C:31 17.94 -11.90 C:99 18.70 -7.12 C:75 16.66 -14.08 C:39 15.40 -11.90 C:54 14.14 -14.08 C:48 15.40 -13.35 C:89 17.34 -8.98 C:90 16.66 -11.16 26 1 -2 21 2 -2 24 3 -1 25 4 -2 5 18 2 6 19 2 7 20 2 22 8 -1 9 10 1 9 18 1 10 24 1 11 15 1 11 27 1 12 21 1 12 23 1 13 19 1 13 28 1 14 22 1 14 27 1 15 22 1 16 20 1 23 16 -1 27 17 -2 28 17 -2 18 25 1 19 27 1 20 25 1 21 28 1 23 26 1 24 26 1 24 28 1 25 26 1', 'C20H26O7', 378.218, 'C', 'ph41_1569_2a', 1112, '', '', '2', 1, NULL, NULL),
(1189, '', '9alfa,13alfa,15,16-Bisepoxy-15-hydroxy-3-oxo-labdan-6eta-19-olide', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]34[C@H:6]5[CH2:7][C@@H:8]([CH3:17])[C@:9]2([CH2:11][C:12](=O)[C@@:13]1([CH2:16]O[C@@H:15](O)[CH2:14]1)O2)[C@@:10]3([CH3:20])[CH2:1][CH2:2][C:3](=O)[C@:4]4([CH3:18])[C:19](=O)O5', '[H][C@@]34[C@H]5C[C@@H](C)[C@]2(CC(=O)[C@@]1(CO[C@@H](O)C1)O2)[C@@]3(C)CCC(=O)[C@]4(C)C(=O)O5', '[H][C@@:48]34[C@H:75]5[CH2:31][C@@H:32]([CH3:17])[C@:91]2([CH2:29][C:29](=O)[C@@:90]1([CH2:78]O[C@@H:99](O)[CH2:46]1)O2)[C@@:39]3([CH3:21])[CH2:38][CH2:34][C:6](=O)[C@:54]4([CH3:19])[C:175](=O)O5', '28 32 H 15.40 -14.32 C:17 19.18 -11.16 C:20 15.40 -11.07 C:18 13.16 -15.15 O 11.65 -14.04 O 15.09 -7.85 O 13.89 -16.52 O 19.13 -5.79 C:2 12.87 -11.90 C:1 14.14 -11.16 C:16 18.70 -9.43 C:7 17.94 -13.35 C:11 15.51 -10.34 C:14 17.35 -7.56 O 19.53 -8.27 O 16.14 -15.37 O 17.79 -10.31 C:3 12.87 -13.35 C:12 15.94 -8.99 C:19 14.69 -15.37 C:8 17.94 -11.90 C:15 18.70 -7.12 C:6 16.66 -14.08 C:10 15.40 -11.90 C:4 14.14 -14.08 C:5 15.40 -13.35 C:13 17.34 -8.98 C:9 16.66 -11.16 26 1 -2 21 2 -2 24 3 -1 25 4 -2 5 18 2 6 19 2 7 20 2 22 8 -2 9 10 1 9 18 1 10 24 1 11 15 1 11 27 1 12 21 1 12 23 1 13 19 1 13 28 1 14 22 1 14 27 1 15 22 1 16 20 1 23 16 -1 27 17 -2 28 17 -2 18 25 1 19 27 1 20 25 1 21 28 1 23 26 1 24 26 1 24 28 1 25 26 1', '28 32 H 15.40 -14.32 C 19.18 -11.16 C 15.40 -11.07 C 13.16 -15.15 O 11.65 -14.04 O 15.09 -7.85 O 13.89 -16.52 O 19.13 -5.79 C 12.87 -11.90 C 14.14 -11.16 C 18.70 -9.43 C 17.94 -13.35 C 15.51 -10.34 C 17.35 -7.56 O 19.53 -8.27 O 16.14 -15.37 O 17.79 -10.31 C 12.87 -13.35 C 15.94 -8.99 C 14.69 -15.37 C 17.94 -11.90 C 18.70 -7.12 C 16.66 -14.08 C 15.40 -11.90 C 14.14 -14.08 C 15.40 -13.35 C 17.34 -8.98 C 16.66 -11.16 26 1 -2 21 2 -2 24 3 -1 25 4 -2 5 18 2 6 19 2 7 20 2 22 8 -2 9 10 1 9 18 1 10 24 1 11 15 1 11 27 1 12 21 1 12 23 1 13 19 1 13 28 1 14 22 1 14 27 1 15 22 1 16 20 1 23 16 -1 27 17 -2 28 17 -2 18 25 1 19 27 1 20 25 1 21 28 1 23 26 1 24 26 1 24 28 1 25 26 1', '28 32 H 15.40 -14.32 C:17 19.18 -11.16 C:21 15.40 -11.07 C:19 13.16 -15.15 O 11.65 -14.04 O 15.09 -7.85 O 13.89 -16.52 O 19.13 -5.79 C:34 12.87 -11.90 C:38 14.14 -11.16 C:78 18.70 -9.43 C:31 17.94 -13.35 C:29 15.51 -10.34 C:46 17.35 -7.56 O 19.53 -8.27 O 16.14 -15.37 O 17.79 -10.31 C:6 12.87 -13.35 C:29 15.94 -8.99 C:175 14.69 -15.37 C:32 17.94 -11.90 C:99 18.70 -7.12 C:75 16.66 -14.08 C:39 15.40 -11.90 C:54 14.14 -14.08 C:48 15.40 -13.35 C:90 17.34 -8.98 C:91 16.66 -11.16 26 1 -2 21 2 -2 24 3 -1 25 4 -2 5 18 2 6 19 2 7 20 2 22 8 -2 9 10 1 9 18 1 10 24 1 11 15 1 11 27 1 12 21 1 12 23 1 13 19 1 13 28 1 14 22 1 14 27 1 15 22 1 16 20 1 23 16 -1 27 17 -2 28 17 -2 18 25 1 19 27 1 20 25 1 21 28 1 23 26 1 24 26 1 24 28 1 25 26 1', 'C20H26O7', 378.218, 'C', 'ph41_1569_2b', 1112, '', '', '2', 1, NULL, NULL),
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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
(1206, ' 3beta-hydroxyambroxide  ', '7beta-hydroxyperhydro-3a,6,6,9a-tetramethylnaphtho-[2,1b]-furan', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]23[CH2:6][CH2:7][C@@:8]1([CH3:17])O[CH2:12][CH2:11][C@:9]1([H])[C@@:10]2([CH3:20])[CH2:1][CH2:2][C@H:3](O)[C@@:4]3([CH3:19])[CH3:18]', '[H][C@@]23CC[C@@]1(C)OCC[C@]1([H])[C@@]2(C)CC[C@H](O)[C@@]3(C)C', '[H][C@@:56]23[CH2:20][CH2:40][C@@:80]1([CH3:21])O[CH2:65][CH2:23][C@:60]1([H])[C@@:36]2([CH3:15])[CH2:38][CH2:27][C@H:79](O)[C@@:39]3([CH3:15])[CH3:28]', '20 22 H 15.51 -13.10 H 16.77 -10.93 C:18 15.21 -13.92 C:19 13.28 -13.91 C:17 19.34 -11.39 C:20 15.51 -9.49 O 11.78 -12.84 C:12 18.52 -8.35 C:2 12.98 -10.65 C:11 17.10 -8.51 C:7 18.06 -12.12 C:6 16.77 -12.85 C:1 14.24 -9.92 O 19.09 -9.69 C:3 12.98 -12.12 C:4 14.24 -12.85 C:8 18.06 -10.65 C:5 15.51 -12.12 C:9 16.77 -9.92 C:10 15.51 -10.65 18 1 -2 19 2 -2 16 3 -2 16 4 -1 17 5 -1 20 6 -1 15 7 -1 8 10 1 8 14 1 9 13 1 9 15 1 10 19 1 11 12 1 11 17 1 12 18 1 13 20 1 14 17 1 15 16 1 16 18 1 17 19 1 18 20 1 19 20 1', '20 22 H 15.51 -13.10 H 16.77 -10.93 C 15.21 -13.92 C 13.28 -13.91 C 19.34 -11.39 C 15.51 -9.49 O 11.78 -12.84 C 18.52 -8.35 C 12.98 -10.65 C 17.10 -8.51 C 18.06 -12.12 C 16.77 -12.85 C 14.24 -9.92 O 19.09 -9.69 C 12.98 -12.12 C 14.24 -12.85 C 18.06 -10.65 C 15.51 -12.12 C 16.77 -9.92 C 15.51 -10.65 18 1 -2 19 2 -2 16 3 -2 16 4 -1 17 5 -1 20 6 -1 15 7 -1 8 10 1 8 14 1 9 13 1 9 15 1 10 19 1 11 12 1 11 17 1 12 18 1 13 20 1 14 17 1 15 16 1 16 18 1 17 19 1 18 20 1 19 20 1', '20 22 H 15.51 -13.10 H 16.77 -10.93 C:28 15.21 -13.92 C:15 13.28 -13.91 C:21 19.34 -11.39 C:15 15.51 -9.49 O 11.78 -12.84 C:65 18.52 -8.35 C:27 12.98 -10.65 C:23 17.10 -8.51 C:40 18.06 -12.12 C:20 16.77 -12.85 C:38 14.24 -9.92 O 19.09 -9.69 C:79 12.98 -12.12 C:39 14.24 -12.85 C:80 18.06 -10.65 C:56 15.51 -12.12 C:60 16.77 -9.92 C:36 15.51 -10.65 18 1 -2 19 2 -2 16 3 -2 16 4 -1 17 5 -1 20 6 -1 15 7 -1 8 10 1 8 14 1 9 13 1 9 15 1 10 19 1 11 12 1 11 17 1 12 18 1 13 20 1 14 17 1 15 16 1 16 18 1 17 19 1 18 20 1 19 20 1', 'C16H28O2', 252.186, 'C', 'ph42_1021_4', 821, '', '', '2', 1, NULL, NULL),
(1207, '', '12-n-Butoxy-3beta-hydroxyambroxide', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]23[CH2:6][CH2:7][C@@:8]1([CH3:17])O[CH:12](O[CH2:12001][CH2:12002][CH2:12003][CH3:12004])[CH2:11][C@:9]1([H])[C@@:10]2([CH3:20])[CH2:1][CH2:2][C@H:3](O)[C@@:4]3([CH3:19])[CH3:18]', '[H][C@@]23CC[C@@]1(C)OC(OCCCC)C[C@]1([H])[C@@]2(C)CC[C@H](O)[C@@]3(C)C', '[H][C@@:56]23[CH2:20][CH2:40][C@@:81]1([CH3:23])O[CH:104](O[CH2:68][CH2:32][CH2:19][CH3:14])[CH2:31][C@:60]1([H])[C@@:36]2([CH3:15])[CH2:38][CH2:27][C@H:79](O)[C@@:39]3([CH3:15])[CH3:28]', '25 27 H 13.49 -14.95 H 14.75 -12.77 C:12004 21.37 -6.51 C:18 13.19 -15.77 C:19 11.26 -15.76 C:17 17.32 -13.23 C:20 13.49 -11.33 O 9.76 -14.69 C:12003 20.68 -7.73 C:12002 19.28 -7.74 C:12001 18.59 -8.96 C:2 10.96 -12.49 C:1 12.22 -11.76 C:7 16.04 -13.97 C:6 14.75 -14.70 C:11 15.08 -10.35 O 17.19 -8.97 O 17.07 -11.53 C:3 10.96 -13.97 C:12 16.51 -10.19 C:4 12.22 -14.70 C:8 16.04 -12.49 C:5 13.49 -13.97 C:9 14.75 -11.76 C:10 13.49 -12.49 23 1 -2 24 2 -2 3 9 1 21 4 -2 21 5 -1 22 6 -1 25 7 -1 19 8 -1 9 10 1 10 11 1 11 17 1 12 13 1 12 19 1 13 25 1 14 15 1 14 22 1 15 23 1 16 20 1 16 24 1 17 20 1 18 20 1 18 22 1 19 21 1 21 23 1 22 24 1 23 25 1 24 25 1', '25 27 H 13.49 -14.95 H 14.75 -12.77 C 21.37 -6.51 C 13.19 -15.77 C 11.26 -15.76 C 17.32 -13.23 C 13.49 -11.33 O 9.76 -14.69 C 20.68 -7.73 C 19.28 -7.74 C 18.59 -8.96 C 10.96 -12.49 C 12.22 -11.76 C 16.04 -13.97 C 14.75 -14.70 C 15.08 -10.35 O 17.19 -8.97 O 17.07 -11.53 C 10.96 -13.97 C 16.51 -10.19 C 12.22 -14.70 C 16.04 -12.49 C 13.49 -13.97 C 14.75 -11.76 C 13.49 -12.49 23 1 -2 24 2 -2 3 9 1 21 4 -2 21 5 -1 22 6 -1 25 7 -1 19 8 -1 9 10 1 10 11 1 11 17 1 12 13 1 12 19 1 13 25 1 14 15 1 14 22 1 15 23 1 16 20 1 16 24 1 17 20 1 18 20 1 18 22 1 19 21 1 21 23 1 22 24 1 23 25 1 24 25 1', '25 27 H 13.49 -14.95 H 14.75 -12.77 C:14 21.37 -6.51 C:28 13.19 -15.77 C:15 11.26 -15.76 C:23 17.32 -13.23 C:15 13.49 -11.33 O 9.76 -14.69 C:19 20.68 -7.73 C:32 19.28 -7.74 C:68 18.59 -8.96 C:27 10.96 -12.49 C:38 12.22 -11.76 C:40 16.04 -13.97 C:20 14.75 -14.70 C:31 15.08 -10.35 O 17.19 -8.97 O 17.07 -11.53 C:79 10.96 -13.97 C:104 16.51 -10.19 C:39 12.22 -14.70 C:81 16.04 -12.49 C:56 13.49 -13.97 C:60 14.75 -11.76 C:36 13.49 -12.49 23 1 -2 24 2 -2 3 9 1 21 4 -2 21 5 -1 22 6 -1 25 7 -1 19 8 -1 9 10 1 10 11 1 11 17 1 12 13 1 12 19 1 13 25 1 14 15 1 14 22 1 15 23 1 16 20 1 16 24 1 17 20 1 18 20 1 18 22 1 19 21 1 21 23 1 22 24 1 23 25 1 24 25 1', 'C20H36O3', 324.228, 'C', 'ph42_1021_5', 821, '', '', '2', 1, NULL, NULL),
(1208, '', '3beta,6beta-Dihydroxyambroxide', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@:9]12[CH2:11][CH2:12]O[C@:8]1([CH3:17])[CH2:7][C@@H:6](O)[C@@:5]3([H])[C@:4]([CH3:19])([CH3:18])[C@@H:3](O)[CH2:2][CH2:1][C@:10]23[CH3:20]', '[H][C@]12CCO[C@]1(C)C[C@@H](O)[C@@]3([H])[C@](C)(C)[C@@H](O)CC[C@]23C', '[H][C@:60]12[CH2:23][CH2:64]O[C@:80]1([CH3:22])[CH2:47][C@@H:68](O)[C@@:57]3([H])[C@:39]([CH3:16])([CH3:27])[C@@H:79](O)[CH2:27][CH2:40][C@:36]23[CH3:16]', '21 23 H 16.76 -10.75 H 15.50 -12.93 C:18 15.20 -13.75 C:19 13.28 -13.74 C:17 19.34 -11.21 C:20 15.50 -9.31 O 11.78 -12.67 O 16.73 -14.08 C:12 18.52 -8.18 C:2 12.98 -10.47 C:11 17.09 -8.33 C:1 14.24 -9.74 C:7 18.05 -11.95 O 19.09 -9.51 C:3 12.98 -11.95 C:6 16.76 -12.68 C:4 14.24 -12.68 C:8 18.05 -10.47 C:9 16.76 -9.74 C:10 15.50 -10.47 C:5 15.50 -11.95 19 1 -2 21 2 -2 17 3 -2 17 4 -1 18 5 -1 20 6 -1 15 7 -1 16 8 -1 9 11 1 9 14 1 10 12 1 10 15 1 11 19 1 12 20 1 13 16 1 13 18 1 14 18 1 15 17 1 16 21 1 17 21 1 18 19 1 19 20 1 20 21 1', '21 23 H 16.76 -10.75 H 15.50 -12.93 C 15.20 -13.75 C 13.28 -13.74 C 19.34 -11.21 C 15.50 -9.31 O 11.78 -12.67 O 16.73 -14.08 C 18.52 -8.18 C 12.98 -10.47 C 17.09 -8.33 C 14.24 -9.74 C 18.05 -11.95 O 19.09 -9.51 C 12.98 -11.95 C 16.76 -12.68 C 14.24 -12.68 C 18.05 -10.47 C 16.76 -9.74 C 15.50 -10.47 C 15.50 -11.95 19 1 -2 21 2 -2 17 3 -2 17 4 -1 18 5 -1 20 6 -1 15 7 -1 16 8 -1 9 11 1 9 14 1 10 12 1 10 15 1 11 19 1 12 20 1 13 16 1 13 18 1 14 18 1 15 17 1 16 21 1 17 21 1 18 19 1 19 20 1 20 21 1', '21 23 H 16.76 -10.75 H 15.50 -12.93 C:27 15.20 -13.75 C:16 13.28 -13.74 C:22 19.34 -11.21 C:16 15.50 -9.31 O 11.78 -12.67 O 16.73 -14.08 C:64 18.52 -8.18 C:27 12.98 -10.47 C:23 17.09 -8.33 C:40 14.24 -9.74 C:47 18.05 -11.95 O 19.09 -9.51 C:79 12.98 -11.95 C:68 16.76 -12.68 C:39 14.24 -12.68 C:80 18.05 -10.47 C:60 16.76 -9.74 C:36 15.50 -10.47 C:57 15.50 -11.95 19 1 -2 21 2 -2 17 3 -2 17 4 -1 18 5 -1 20 6 -1 15 7 -1 16 8 -1 9 11 1 9 14 1 10 12 1 10 15 1 11 19 1 12 20 1 13 16 1 13 18 1 14 18 1 15 17 1 16 21 1 17 21 1 18 19 1 19 20 1 20 21 1', 'C16H28O3', 268.185, 'C+M', 'ph42_1021_6', 821, '', '', '2', 1, NULL, NULL),
(1209, 'Sclareolide', '', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]23[CH2:6][CH2:7][C@@:8]1([CH3:17])O[C:12](=O)[CH2:11][C@:9]1([H])[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]3([CH3:18])[CH3:19]', '[H][C@@]23CC[C@@]1(C)OC(=O)C[C@]1([H])[C@@]2(C)CCC[C@]3(C)C', '[H][C@@:57]23[CH2:21][CH2:39][C@@:86]1([CH3:22])O[C:177](=O)[CH2:29][C@:59]1([H])[C@@:36]2([CH3:15])[CH2:40][CH2:18][CH2:42][C@:33]3([CH3:33])[CH3:21]', '20 22 H 14.93 -13.67 H 16.18 -11.94 C:19 12.72 -14.48 C:18 14.64 -14.49 C:17 18.72 -11.99 C:20 14.93 -10.12 O 18.58 -7.77 C:2 12.44 -11.26 C:3 12.44 -12.71 C:1 13.68 -10.54 C:7 17.45 -12.71 C:6 16.18 -13.43 C:11 16.50 -9.15 O 18.47 -10.32 C:12 17.90 -8.99 C:4 13.68 -13.43 C:8 17.45 -11.26 C:5 14.93 -12.71 C:9 16.18 -10.54 C:10 14.93 -11.26 18 1 -2 19 2 -2 16 3 -1 16 4 -2 17 5 -1 20 6 -1 7 15 2 8 9 1 8 10 1 9 16 1 10 20 1 11 12 1 11 17 1 12 18 1 13 15 1 13 19 1 14 15 1 14 17 1 16 18 1 17 19 1 18 20 1 19 20 1', '20 22 H 14.93 -13.67 H 16.18 -11.94 C 12.72 -14.48 C 14.64 -14.49 C 18.72 -11.99 C 14.93 -10.12 O 18.58 -7.77 C 12.44 -11.26 C 12.44 -12.71 C 13.68 -10.54 C 17.45 -12.71 C 16.18 -13.43 C 16.50 -9.15 O 18.47 -10.32 C 17.90 -8.99 C 13.68 -13.43 C 17.45 -11.26 C 14.93 -12.71 C 16.18 -10.54 C 14.93 -11.26 18 1 -2 19 2 -2 16 3 -1 16 4 -2 17 5 -1 20 6 -1 7 15 2 8 9 1 8 10 1 9 16 1 10 20 1 11 12 1 11 17 1 12 18 1 13 15 1 13 19 1 14 15 1 14 17 1 16 18 1 17 19 1 18 20 1 19 20 1', '20 22 H 14.93 -13.67 H 16.18 -11.94 C:21 12.72 -14.48 C:33 14.64 -14.49 C:22 18.72 -11.99 C:15 14.93 -10.12 O 18.58 -7.77 C:18 12.44 -11.26 C:42 12.44 -12.71 C:40 13.68 -10.54 C:39 17.45 -12.71 C:21 16.18 -13.43 C:29 16.50 -9.15 O 18.47 -10.32 C:177 17.90 -8.99 C:33 13.68 -13.43 C:86 17.45 -11.26 C:57 14.93 -12.71 C:59 16.18 -10.54 C:36 14.93 -11.26 18 1 -2 19 2 -2 16 3 -1 16 4 -2 17 5 -1 20 6 -1 7 15 2 8 9 1 8 10 1 9 16 1 10 20 1 11 12 1 11 17 1 12 18 1 13 15 1 13 19 1 14 15 1 14 17 1 16 18 1 17 19 1 18 20 1 19 20 1', 'C16H26O2', 250.186, 'C', 'ph42_1021_7', 821, '', '', '2', 1, NULL, NULL),
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(1228, 'mixed metabolite', '', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]45[CH2:6][CH2:7][C@@:8]1([CH2:17]O1)[C@H:9]([CH2:11][CH:12]=[C:13]([CH:16]=O)[CH:14]=[CH:15][c:203]3[c:204](O)[cH:205][c:206](O[CH3:206001])[c:201]([C:109](=O)[CH:108]=[CH:107][c:101]2[cH:102][cH:103][cH:104][cH:105][cH:106]2)[c:202]3O)[C@@:10]4([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]5([CH3:18])[CH3:19]', '[H][C@@]45CC[C@@]1(CO1)[C@H](CC=C(C=O)C=Cc3c(O)cc(OC)c(C(=O)C=Cc2ccccc2)c3O)[C@@]4(C)CCC[C@]5(C)C', '[H][C@@:55]45[CH2:20][CH2:36][C@@:58]1([CH2:49]O1)[C@H:53]([CH2:23][CH:158]=[C:139]([CH:195]=O)[CH:121]=[CH:126][c:106]3[c:161](O)[cH:91][c:162](O[CH3:56])[c:106]([C:193](=O)[CH:128]=[CH:142][c:136]2[cH:128][cH:129][cH:130][cH:129][cH:128]2)[c:166]3O)[C@@:40]4([CH3:15])[CH2:39][CH2:19][CH2:42][C@:34]5([CH3:34])[CH3:22]', '43 47 H 8.75 -14.40 C:206001 18.74 -15.48 C:19 6.57 -15.20 C:18 8.47 -15.21 C:20 8.75 -10.60 O 11.91 -6.86 O 18.74 -9.88 O 13.89 -14.08 O 16.31 -9.88 C:16 12.94 -7.80 C:14 13.89 -9.88 C:108 19.95 -11.98 C:107 21.16 -11.28 C:15 13.89 -11.28 C:12 11.22 -9.17 C:104 24.80 -13.38 C:105 23.59 -14.08 C:103 24.80 -11.98 C:106 22.37 -13.38 C:102 23.58 -11.28 C:205 16.31 -14.08 C:2 6.29 -12.03 C:11 9.99 -9.88 C:3 6.29 -13.46 C:1 7.53 -11.31 C:6 9.99 -14.16 C:7 11.22 -13.46 C:17 12.44 -11.31 O 18.74 -14.08 O 12.45 -12.72 C:13 12.63 -9.17 C:109 18.74 -11.28 C:101 22.37 -11.98 C:204 15.10 -13.38 C:202 16.31 -11.28 C:206 17.52 -13.38 C:203 15.10 -11.98 C:201 17.52 -11.98 C:9 9.99 -11.31 C:4 7.53 -14.16 C:5 8.75 -13.46 C:10 8.75 -12.03 C:8 11.22 -12.03 41 1 -2 2 29 1 40 3 -1 40 4 -2 42 5 -1 6 10 2 7 32 2 8 34 1 9 35 1 10 31 1 11 14 2 11 31 1 12 13 2 12 32 1 13 33 1 14 37 1 15 23 1 15 31 2 16 17 2 16 18 1 17 19 1 18 20 2 19 33 2 20 33 1 21 34 1 21 36 2 22 24 1 22 25 1 39 23 -1 24 40 1 25 42 1 26 27 1 26 41 1 27 43 1 28 30 -1 28 43 1 29 36 1 43 30 -1 32 38 1 34 37 2 35 37 1 35 38 2 36 38 1 39 42 1 39 43 1 40 41 1 41 42 1', '43 47 H 8.75 -14.40 C 18.74 -15.48 C 6.57 -15.20 C 8.47 -15.21 C 8.75 -10.60 O 11.91 -6.86 O 18.74 -9.88 O 13.89 -14.08 O 16.31 -9.88 C 12.94 -7.80 C 13.89 -9.88 C 19.95 -11.98 C 21.16 -11.28 C 13.89 -11.28 C 11.22 -9.17 C 24.80 -13.38 C 23.59 -14.08 C 24.80 -11.98 C 22.37 -13.38 C 23.58 -11.28 C 16.31 -14.08 C 6.29 -12.03 C 9.99 -9.88 C 6.29 -13.46 C 7.53 -11.31 C 9.99 -14.16 C 11.22 -13.46 C 12.44 -11.31 O 18.74 -14.08 O 12.45 -12.72 C 12.63 -9.17 C 18.74 -11.28 C 22.37 -11.98 C 15.10 -13.38 C 16.31 -11.28 C 17.52 -13.38 C 15.10 -11.98 C 17.52 -11.98 C 9.99 -11.31 C 7.53 -14.16 C 8.75 -13.46 C 8.75 -12.03 C 11.22 -12.03 41 1 -2 2 29 1 40 3 -1 40 4 -2 42 5 -1 6 10 2 7 32 2 8 34 1 9 35 1 10 31 1 11 14 2 11 31 1 12 13 2 12 32 1 13 33 1 14 37 1 15 23 1 15 31 2 16 17 2 16 18 1 17 19 1 18 20 2 19 33 2 20 33 1 21 34 1 21 36 2 22 24 1 22 25 1 39 23 -1 24 40 1 25 42 1 26 27 1 26 41 1 27 43 1 28 30 -1 28 43 1 29 36 1 43 30 -1 32 38 1 34 37 2 35 37 1 35 38 2 36 38 1 39 42 1 39 43 1 40 41 1 41 42 1', '43 47 H 8.75 -14.40 C:56 18.74 -15.48 C:22 6.57 -15.20 C:34 8.47 -15.21 C:15 8.75 -10.60 O 11.91 -6.86 O 18.74 -9.88 O 13.89 -14.08 O 16.31 -9.88 C:195 12.94 -7.80 C:121 13.89 -9.88 C:128 19.95 -11.98 C:142 21.16 -11.28 C:126 13.89 -11.28 C:158 11.22 -9.17 C:130 24.80 -13.38 C:129 23.59 -14.08 C:129 24.80 -11.98 C:128 22.37 -13.38 C:128 23.58 -11.28 C:91 16.31 -14.08 C:19 6.29 -12.03 C:23 9.99 -9.88 C:42 6.29 -13.46 C:39 7.53 -11.31 C:20 9.99 -14.16 C:36 11.22 -13.46 C:49 12.44 -11.31 O 18.74 -14.08 O 12.45 -12.72 C:139 12.63 -9.17 C:193 18.74 -11.28 C:136 22.37 -11.98 C:161 15.10 -13.38 C:166 16.31 -11.28 C:162 17.52 -13.38 C:106 15.10 -11.98 C:106 17.52 -11.98 C:53 9.99 -11.31 C:34 7.53 -14.16 C:55 8.75 -13.46 C:40 8.75 -12.03 C:58 11.22 -12.03 41 1 -2 2 29 1 40 3 -1 40 4 -2 42 5 -1 6 10 2 7 32 2 8 34 1 9 35 1 10 31 1 11 14 2 11 31 1 12 13 2 12 32 1 13 33 1 14 37 1 15 23 1 15 31 2 16 17 2 16 18 1 17 19 1 18 20 2 19 33 2 20 33 1 21 34 1 21 36 2 22 24 1 22 25 1 39 23 -1 24 40 1 25 42 1 26 27 1 26 41 1 27 43 1 28 30 -1 28 43 1 29 36 1 43 30 -1 32 38 1 34 37 2 35 37 1 35 38 2 36 38 1 39 42 1 39 43 1 40 41 1 41 42 1', 'C36H42O6', 570.39, 'C', 'ph47_1117_13', 1634, '', 'Labdanes', '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
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(1248, '3beta-Formyloxy-15-hydroxylabd-7-ene ', '', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]12[CH2:6][CH:7]=[C:8]([CH3:17])[C@H:9]([CH2:11][CH2:12][C@@H:13]([CH3:16])[CH2:14][CH2:15]O)[C@@:10]1([CH3:20])[CH2:1][CH2:2][C@H:3](O[CH:3001]=O)[C@:4]2([CH3:18])[CH3:19]', '[H][C@@]12CC=C(C)[C@H](CC[C@@H](C)CCO)[C@@]1(C)CC[C@H](OC=O)[C@]2(C)C', '[H][C@@:50]12[CH2:22][CH:122]=[C:135]([CH3:22])[C@H:55]([CH2:24][CH2:40][C@@H:30]([CH3:20])[CH2:40][CH2:61]O)[C@@:37]1([CH3:14])[CH2:37][CH2:24][C@H:81](O[CH:161]=O)[C@:37]2([CH3:28])[CH3:16]', '25 26 H 15.55 -14.42 C:17 19.23 -11.33 C:16 16.78 -7.06 C:19 13.37 -15.23 C:18 15.27 -15.24 C:20 15.55 -10.62 O 9.45 -14.17 O 21.68 -7.07 C:3001 10.66 -13.47 C:7 18.01 -13.47 C:15 20.46 -7.77 C:14 19.23 -7.06 C:12 18.01 -9.20 C:11 16.78 -9.91 C:2 13.09 -12.05 C:6 16.78 -14.18 C:1 14.32 -11.33 O 11.87 -14.17 C:8 18.01 -12.05 C:13 18.01 -7.77 C:3 13.09 -13.47 C:9 16.78 -11.33 C:4 14.32 -14.18 C:5 15.55 -13.47 C:10 15.55 -12.05 24 1 -2 2 19 1 20 3 -1 23 4 -1 23 5 -2 25 6 -1 7 9 2 8 11 1 9 18 1 10 16 1 10 19 2 11 12 1 12 20 1 13 14 1 13 20 1 22 14 -1 15 17 1 15 21 1 16 24 1 17 25 1 21 18 -1 19 22 1 21 23 1 22 25 1 23 24 1 24 25 1', '25 26 H 15.55 -14.42 C 19.23 -11.33 C 16.78 -7.06 C 13.37 -15.23 C 15.27 -15.24 C 15.55 -10.62 O 9.45 -14.17 O 21.68 -7.07 C 10.66 -13.47 C 18.01 -13.47 C 20.46 -7.77 C 19.23 -7.06 C 18.01 -9.20 C 16.78 -9.91 C 13.09 -12.05 C 16.78 -14.18 C 14.32 -11.33 O 11.87 -14.17 C 18.01 -12.05 C 18.01 -7.77 C 13.09 -13.47 C 16.78 -11.33 C 14.32 -14.18 C 15.55 -13.47 C 15.55 -12.05 24 1 -2 2 19 1 20 3 -1 23 4 -1 23 5 -2 25 6 -1 7 9 2 8 11 1 9 18 1 10 16 1 10 19 2 11 12 1 12 20 1 13 14 1 13 20 1 22 14 -1 15 17 1 15 21 1 16 24 1 17 25 1 21 18 -1 19 22 1 21 23 1 22 25 1 23 24 1 24 25 1', '25 26 H 15.55 -14.42 C:22 19.23 -11.33 C:20 16.78 -7.06 C:16 13.37 -15.23 C:28 15.27 -15.24 C:14 15.55 -10.62 O 9.45 -14.17 O 21.68 -7.07 C:161 10.66 -13.47 C:122 18.01 -13.47 C:61 20.46 -7.77 C:40 19.23 -7.06 C:40 18.01 -9.20 C:24 16.78 -9.91 C:24 13.09 -12.05 C:22 16.78 -14.18 C:37 14.32 -11.33 O 11.87 -14.17 C:135 18.01 -12.05 C:30 18.01 -7.77 C:81 13.09 -13.47 C:55 16.78 -11.33 C:37 14.32 -14.18 C:50 15.55 -13.47 C:37 15.55 -12.05 24 1 -2 2 19 1 20 3 -1 23 4 -1 23 5 -2 25 6 -1 7 9 2 8 11 1 9 18 1 10 16 1 10 19 2 11 12 1 12 20 1 13 14 1 13 20 1 22 14 -1 15 17 1 15 21 1 16 24 1 17 25 1 21 18 -1 19 22 1 21 23 1 22 25 1 23 24 1 24 25 1', 'C21H36O3', 336.231, 'C', 'ph49_817_9', 1893, '', 'Labdanes', '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
(1249, '2beta-Acetoxyvalpara-4,15-dien-3beta-ol', '', 'Terpenoids', 'Sesquiterpenoids', 'Valparanes', '[H][C@@:6]12[CH:5]=[CH:4][C@:3]([CH3:19])(O)[C@@H:2](O[C:2001]([CH3:2002])=O)[CH2:1][C@@:11]1([CH3:20])[CH2:10][CH2:9][C@:8]3([H])[C@H:14]([C:15](=[CH2:16])[CH3:17])[CH2:13][CH2:12][C@@:7]23[CH3:18]', '[H][C@@]12C=C[C@](C)(O)[C@@H](OC(C)=O)C[C@@]1(C)CC[C@]3([H])[C@H](C(=C)C)CC[C@@]23C', '[H][C@@:56]12[CH:131]=[CH:137][C@:75]([CH3:21])(O)[C@@H:75](O[C:171]([CH3:21])=O)[CH2:50][C@@:37]1([CH3:20])[CH2:44][CH2:21][C@:54]3([H])[C@H:46]([C:148](=[CH2:111])[CH3:25])[CH2:27][CH2:41][C@@:45]23[CH3:16]', '27 29 H 14.83 -13.84 H 18.28 -12.24 C:16 20.27 -12.05 C:17 20.79 -14.48 C:2002 11.17 -7.27 C:19 10.35 -12.04 C:20 14.83 -9.86 C:18 16.04 -12.03 O 13.41 -8.17 O 11.14 -13.30 C:4 12.36 -13.30 C:5 13.72 -13.61 C:13 17.83 -15.03 C:12 16.40 -14.87 C:9 17.35 -11.31 C:10 16.10 -10.59 C:1 13.72 -10.46 O 11.50 -9.67 C:15 19.83 -13.42 C:2001 12.03 -8.37 C:2 12.36 -10.77 C:14 18.41 -13.72 C:3 11.75 -12.04 C:6 14.83 -12.76 C:8 17.35 -12.76 C:11 14.83 -11.31 C:7 16.10 -13.47 24 1 -1 25 2 -1 3 19 2 4 19 1 5 20 1 23 6 -1 26 7 -2 27 8 -2 9 20 2 23 10 -2 11 12 2 11 23 1 12 24 1 13 14 1 13 22 1 14 27 1 15 16 1 15 25 1 16 26 1 17 21 1 17 26 1 18 20 1 21 18 -1 22 19 -2 21 23 1 22 25 1 24 26 1 24 27 1 25 27 1', '27 29 H 14.83 -13.84 H 18.28 -12.24 C 20.27 -12.05 C 20.79 -14.48 C 11.17 -7.27 C 10.35 -12.04 C 14.83 -9.86 C 16.04 -12.03 O 13.41 -8.17 O 11.14 -13.30 C 12.36 -13.30 C 13.72 -13.61 C 17.83 -15.03 C 16.40 -14.87 C 17.35 -11.31 C 16.10 -10.59 C 13.72 -10.46 O 11.50 -9.67 C 19.83 -13.42 C 12.03 -8.37 C 12.36 -10.77 C 18.41 -13.72 C 11.75 -12.04 C 14.83 -12.76 C 17.35 -12.76 C 14.83 -11.31 C 16.10 -13.47 24 1 -1 25 2 -1 3 19 2 4 19 1 5 20 1 23 6 -1 26 7 -2 27 8 -2 9 20 2 23 10 -2 11 12 2 11 23 1 12 24 1 13 14 1 13 22 1 14 27 1 15 16 1 15 25 1 16 26 1 17 21 1 17 26 1 18 20 1 21 18 -1 22 19 -2 21 23 1 22 25 1 24 26 1 24 27 1 25 27 1', '27 29 H 14.83 -13.84 H 18.28 -12.24 C:111 20.27 -12.05 C:25 20.79 -14.48 C:21 11.17 -7.27 C:21 10.35 -12.04 C:20 14.83 -9.86 C:16 16.04 -12.03 O 13.41 -8.17 O 11.14 -13.30 C:137 12.36 -13.30 C:131 13.72 -13.61 C:27 17.83 -15.03 C:41 16.40 -14.87 C:21 17.35 -11.31 C:44 16.10 -10.59 C:50 13.72 -10.46 O 11.50 -9.67 C:148 19.83 -13.42 C:171 12.03 -8.37 C:75 12.36 -10.77 C:46 18.41 -13.72 C:75 11.75 -12.04 C:56 14.83 -12.76 C:54 17.35 -12.76 C:37 14.83 -11.31 C:45 16.10 -13.47 24 1 -1 25 2 -1 3 19 2 4 19 1 5 20 1 23 6 -1 26 7 -2 27 8 -2 9 20 2 23 10 -2 11 12 2 11 23 1 12 24 1 13 14 1 13 22 1 14 27 1 15 16 1 15 25 1 16 26 1 17 21 1 17 26 1 18 20 1 21 18 -1 22 19 -2 21 23 1 22 25 1 24 26 1 24 27 1 25 27 1', 'C22H34O3', 346.249, 'C', 'ph49_817_12', 1893, '', 'Valparanes', '1', 1, NULL, NULL),
(1250, 'Dihydrogrindelic acid', '', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]23[CH2:6][CH2:7][C@H:8]([CH3:17])[C@:9]1([CH2:11][CH2:12][C@@:13]([CH3:16])([CH2:14][C:15](=O)O)O1)[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]3([CH3:18])[CH3:19]', '[H][C@@]23CC[C@H](C)[C@]1(CC[C@@](C)(CC(=O)O)O1)[C@@]2(C)CCC[C@]3(C)C', '[H][C@@:50]23[CH2:42][CH2:19][C@H:40]([CH3:19])[C@:97]1([CH2:29][CH2:39][C@@:81]([CH3:28])([CH2:47][C:173](=O)O)O1)[C@@:43]2([CH3:19])[CH2:34][CH2:18][CH2:30][C@:30]3([CH3:34])[CH3:22]', '24 26 H 14.26 -14.37 C:17 18.06 -11.18 C:19 12.02 -15.20 C:18 13.98 -15.21 C:16 15.92 -7.70 C:20 14.26 -11.07 O 19.08 -9.44 O 19.42 -7.04 C:2 11.72 -11.92 C:7 16.81 -13.40 C:3 11.72 -13.40 C:1 13.00 -11.18 C:6 15.54 -14.13 C:12 14.90 -9.00 C:11 14.43 -10.32 C:14 17.17 -7.95 O 16.70 -10.40 C:15 18.56 -8.14 C:8 16.81 -11.92 C:4 13.00 -14.13 C:13 16.31 -9.05 C:5 14.26 -13.40 C:10 14.26 -11.92 C:9 15.54 -11.18 22 1 -2 19 2 -1 20 3 -1 20 4 -2 21 5 -2 23 6 -1 7 18 2 8 18 1 9 11 1 9 12 1 10 13 1 10 19 1 11 20 1 12 23 1 13 22 1 14 15 1 14 21 1 24 15 -1 16 18 1 16 21 1 17 21 1 24 17 -2 19 24 1 20 22 1 22 23 1 23 24 1', '24 26 H 14.26 -14.37 C 18.06 -11.18 C 12.02 -15.20 C 13.98 -15.21 C 15.92 -7.70 C 14.26 -11.07 O 19.08 -9.44 O 19.42 -7.04 C 11.72 -11.92 C 16.81 -13.40 C 11.72 -13.40 C 13.00 -11.18 C 15.54 -14.13 C 14.90 -9.00 C 14.43 -10.32 C 17.17 -7.95 O 16.70 -10.40 C 18.56 -8.14 C 16.81 -11.92 C 13.00 -14.13 C 16.31 -9.05 C 14.26 -13.40 C 14.26 -11.92 C 15.54 -11.18 22 1 -2 19 2 -1 20 3 -1 20 4 -2 21 5 -2 23 6 -1 7 18 2 8 18 1 9 11 1 9 12 1 10 13 1 10 19 1 11 20 1 12 23 1 13 22 1 14 15 1 14 21 1 24 15 -1 16 18 1 16 21 1 17 21 1 24 17 -2 19 24 1 20 22 1 22 23 1 23 24 1', '24 26 H 14.26 -14.37 C:19 18.06 -11.18 C:22 12.02 -15.20 C:34 13.98 -15.21 C:28 15.92 -7.70 C:19 14.26 -11.07 O 19.08 -9.44 O 19.42 -7.04 C:18 11.72 -11.92 C:19 16.81 -13.40 C:30 11.72 -13.40 C:34 13.00 -11.18 C:42 15.54 -14.13 C:39 14.90 -9.00 C:29 14.43 -10.32 C:47 17.17 -7.95 O 16.70 -10.40 C:173 18.56 -8.14 C:40 16.81 -11.92 C:30 13.00 -14.13 C:81 16.31 -9.05 C:50 14.26 -13.40 C:43 14.26 -11.92 C:97 15.54 -11.18 22 1 -2 19 2 -1 20 3 -1 20 4 -2 21 5 -2 23 6 -1 7 18 2 8 18 1 9 11 1 9 12 1 10 13 1 10 19 1 11 20 1 12 23 1 13 22 1 14 15 1 14 21 1 24 15 -1 16 18 1 16 21 1 17 21 1 24 17 -2 19 24 1 20 22 1 22 23 1 23 24 1', 'C20H34O3', 322.22, 'C', 'ph57_537_1', 1506, '', 'Labdanes', '1', 1, NULL, NULL),
(1251, 'Dihydrogrindelaldehyde', '', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]23[CH2:6][CH2:7][C@H:8]([CH3:17])[C@:9]1([CH2:11][CH2:12][C@@:13]([CH3:16])([CH2:14][CH:15]=O)O1)[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]3([CH3:18])[CH3:19]', '[H][C@@]23CC[C@H](C)[C@]1(CC[C@@](C)(CC=O)O1)[C@@]2(C)CCC[C@]3(C)C', '[H][C@@:50]23[CH2:41][CH2:18][C@H:39]([CH3:18])[C@:96]1([CH2:29][CH2:38][C@@:81]([CH3:28])([CH2:47][CH:206]=O)O1)[C@@:42]2([CH3:19])[CH2:34][CH2:18][CH2:29][C@:31]3([CH3:34])[CH3:22]', '23 25 H 14.26 -14.36 C:17 18.05 -11.18 C:19 12.02 -15.19 C:18 13.98 -15.20 C:16 15.91 -7.70 C:20 14.26 -11.07 O 19.42 -7.03 C:15 18.55 -8.14 C:2 11.72 -11.92 C:14 17.16 -7.95 C:7 16.80 -13.40 C:3 11.72 -13.40 C:1 13.00 -11.18 C:6 15.53 -14.13 C:12 14.89 -9.00 C:11 14.42 -10.32 O 16.69 -10.40 C:8 16.80 -11.92 C:4 13.00 -14.13 C:13 16.30 -9.05 C:5 14.26 -13.40 C:10 14.26 -11.92 C:9 15.53 -11.18 21 1 -2 18 2 -1 19 3 -1 19 4 -2 20 5 -2 22 6 -1 7 8 2 8 10 1 9 12 1 9 13 1 10 20 1 11 14 1 11 18 1 12 19 1 13 22 1 14 21 1 15 16 1 15 20 1 23 16 -1 17 20 1 23 17 -2 18 23 1 19 21 1 21 22 1 22 23 1', '23 25 H 14.26 -14.36 C 18.05 -11.18 C 12.02 -15.19 C 13.98 -15.20 C 15.91 -7.70 C 14.26 -11.07 O 19.42 -7.03 C 18.55 -8.14 C 11.72 -11.92 C 17.16 -7.95 C 16.80 -13.40 C 11.72 -13.40 C 13.00 -11.18 C 15.53 -14.13 C 14.89 -9.00 C 14.42 -10.32 O 16.69 -10.40 C 16.80 -11.92 C 13.00 -14.13 C 16.30 -9.05 C 14.26 -13.40 C 14.26 -11.92 C 15.53 -11.18 21 1 -2 18 2 -1 19 3 -1 19 4 -2 20 5 -2 22 6 -1 7 8 2 8 10 1 9 12 1 9 13 1 10 20 1 11 14 1 11 18 1 12 19 1 13 22 1 14 21 1 15 16 1 15 20 1 23 16 -1 17 20 1 23 17 -2 18 23 1 19 21 1 21 22 1 22 23 1', '23 25 H 14.26 -14.36 C:18 18.05 -11.18 C:22 12.02 -15.19 C:34 13.98 -15.20 C:28 15.91 -7.70 C:19 14.26 -11.07 O 19.42 -7.03 C:206 18.55 -8.14 C:18 11.72 -11.92 C:47 17.16 -7.95 C:18 16.80 -13.40 C:29 11.72 -13.40 C:34 13.00 -11.18 C:41 15.53 -14.13 C:38 14.89 -9.00 C:29 14.42 -10.32 O 16.69 -10.40 C:39 16.80 -11.92 C:31 13.00 -14.13 C:81 16.30 -9.05 C:50 14.26 -13.40 C:42 14.26 -11.92 C:96 15.53 -11.18 21 1 -2 18 2 -1 19 3 -1 19 4 -2 20 5 -2 22 6 -1 7 8 2 8 10 1 9 12 1 9 13 1 10 20 1 11 14 1 11 18 1 12 19 1 13 22 1 14 21 1 15 16 1 15 20 1 23 16 -1 17 20 1 23 17 -2 18 23 1 19 21 1 21 22 1 22 23 1', 'C20H34O2', 306.221, 'C', 'ph57_537_2', 1506, '', 'Labdanes', '1', 1, NULL, NULL),
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(1269, 'Dihydroazorellolide', '', 'Terpenoids', 'Diterpenoids', 'Mulinanes', '[H][C@@:10]14[CH2:1][CH2:2][C@H:3]([CH:4]([CH3:18])[CH3:19])[C@@:5]1([CH3:20])[CH2:6][CH2:7][C@:8]25[CH2:15][CH2:14][C@@:13]([CH3:16])(O[CH:17]2O)[C@@H:12]3[CH2:11][C@:9]345', '[H][C@@]14CC[C@H](C(C)C)[C@@]1(C)CC[C@]25CC[C@@](C)(OC2O)[C@@H]3C[C@]345', '[H][C@@:47]14[CH2:21][CH2:28][C@H:58]([CH:31]([CH3:23])[CH3:23])[C@@:43]1([CH3:12])[CH2:36][CH2:26][C@:35]25[CH2:29][CH2:33][C@@:71]([CH3:26])(O[CH:106]2O)[C@@H:21]3[CH2:4][C@:20]345', '23 27 H 14.87 -10.36 C:19 14.01 -15.49 C:18 11.59 -14.72 C:16 17.34 -6.86 C:20 14.87 -14.03 O 19.51 -9.67 C:2 12.63 -11.85 C:1 13.47 -10.67 C:14 18.62 -8.97 C:6 16.14 -13.32 C:15 18.62 -10.40 C:7 17.39 -12.58 C:11 14.92 -9.67 O 17.05 -9.50 C:4 13.03 -14.40 C:17 18.11 -9.88 C:3 13.47 -13.04 C:12 16.16 -8.97 C:13 17.38 -8.26 C:10 14.87 -11.12 C:5 14.87 -12.58 C:8 17.39 -11.12 C:9 16.14 -10.39 20 1 -2 2 15 1 3 15 1 19 4 -2 21 5 -1 6 16 1 7 8 1 7 17 1 8 20 1 9 11 1 9 19 1 10 12 1 10 21 1 11 22 1 12 22 1 18 13 -1 23 13 -1 14 16 1 19 14 -1 17 15 -1 22 16 -1 17 21 1 18 19 1 18 23 1 20 21 1 20 23 1 22 23 1', '23 27 H 14.87 -10.36 C 14.01 -15.49 C 11.59 -14.72 C 17.34 -6.86 C 14.87 -14.03 O 19.51 -9.67 C 12.63 -11.85 C 13.47 -10.67 C 18.62 -8.97 C 16.14 -13.32 C 18.62 -10.40 C 17.39 -12.58 C 14.92 -9.67 O 17.05 -9.50 C 13.03 -14.40 C 18.11 -9.88 C 13.47 -13.04 C 16.16 -8.97 C 17.38 -8.26 C 14.87 -11.12 C 14.87 -12.58 C 17.39 -11.12 C 16.14 -10.39 20 1 -2 2 15 1 3 15 1 19 4 -2 21 5 -1 6 16 1 7 8 1 7 17 1 8 20 1 9 11 1 9 19 1 10 12 1 10 21 1 11 22 1 12 22 1 18 13 -1 23 13 -1 14 16 1 19 14 -1 17 15 -1 22 16 -1 17 21 1 18 19 1 18 23 1 20 21 1 20 23 1 22 23 1', '23 27 H 14.87 -10.36 C:23 14.01 -15.49 C:23 11.59 -14.72 C:26 17.34 -6.86 C:12 14.87 -14.03 O 19.51 -9.67 C:28 12.63 -11.85 C:21 13.47 -10.67 C:33 18.62 -8.97 C:36 16.14 -13.32 C:29 18.62 -10.40 C:26 17.39 -12.58 C:4 14.92 -9.67 O 17.05 -9.50 C:31 13.03 -14.40 C:106 18.11 -9.88 C:58 13.47 -13.04 C:21 16.16 -8.97 C:71 17.38 -8.26 C:47 14.87 -11.12 C:43 14.87 -12.58 C:35 17.39 -11.12 C:20 16.14 -10.39 20 1 -2 2 15 1 3 15 1 19 4 -2 21 5 -1 6 16 1 7 8 1 7 17 1 8 20 1 9 11 1 9 19 1 10 12 1 10 21 1 11 22 1 12 22 1 18 13 -1 23 13 -1 14 16 1 19 14 -1 17 15 -1 22 16 -1 17 21 1 18 19 1 18 23 1 20 21 1 20 23 1 22 23 1', 'C20H32O2', 304.221, 'C', 'ph65_2085_2', 417, '', '', '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
(1270, 'Mulinenic', '', 'Terpenoids', 'Diterpenoids', 'Mulinanes', '[H][C@@:9]12[CH:11]=[CH:12][C@@:13]4([CH3:16])[CH2:14][CH2:15][C@@:8]1([CH2:7][CH2:6][C@:5]3([C:20](=O)O)[C@@H:3]([CH:4]([CH3:18])[CH3:19])[CH2:2][CH2:1][C@@:10]23[H])[CH2:17]O4', '[H][C@@]12C=C[C@@]4(C)CC[C@@]1(CC[C@]3(C(=O)O)[C@@H](C(C)C)CC[C@@]23[H])CO4', '[H][C@@:50]12[CH:132]=[CH:137][C@@:71]4([CH3:29])[CH2:33][CH2:26][C@@:37]1([CH2:36][CH2:32][C@:57]3([C:179](=O)O)[C@@H:58]([CH:32]([CH3:23])[CH3:22])[CH2:29][CH2:25][C@@:50]23[H])[CH2:75]O4', '25 28 H 16.30 -11.47 H 15.03 -10.11 C:19 14.18 -15.54 C:18 11.75 -14.77 C:16 19.27 -6.74 O 14.30 -14.60 O 16.25 -14.83 C:12 17.08 -7.90 C:11 16.08 -8.98 C:2 12.79 -11.89 C:14 19.36 -9.22 C:1 13.64 -10.71 C:15 18.93 -10.62 C:7 17.57 -12.61 C:6 16.30 -13.35 C:17 16.84 -9.93 O 17.82 -9.25 C:20 15.03 -14.08 C:4 13.19 -14.46 C:3 13.64 -13.07 C:13 18.54 -8.01 C:9 16.30 -10.42 C:10 15.03 -11.15 C:8 17.57 -11.15 C:5 15.03 -12.61 22 1 -1 23 2 -2 3 19 1 4 19 1 21 5 -2 6 18 2 7 18 1 8 9 2 8 21 1 9 22 1 10 12 1 10 20 1 11 13 1 11 21 1 12 23 1 13 24 1 14 15 1 14 24 1 15 25 1 16 17 1 24 16 -1 21 17 -1 25 18 -1 20 19 -1 20 25 1 22 23 1 22 24 1 23 25 1', '25 28 H 16.30 -11.47 H 15.03 -10.11 C 14.18 -15.54 C 11.75 -14.77 C 19.27 -6.74 O 14.30 -14.60 O 16.25 -14.83 C 17.08 -7.90 C 16.08 -8.98 C 12.79 -11.89 C 19.36 -9.22 C 13.64 -10.71 C 18.93 -10.62 C 17.57 -12.61 C 16.30 -13.35 C 16.84 -9.93 O 17.82 -9.25 C 15.03 -14.08 C 13.19 -14.46 C 13.64 -13.07 C 18.54 -8.01 C 16.30 -10.42 C 15.03 -11.15 C 17.57 -11.15 C 15.03 -12.61 22 1 -1 23 2 -2 3 19 1 4 19 1 21 5 -2 6 18 2 7 18 1 8 9 2 8 21 1 9 22 1 10 12 1 10 20 1 11 13 1 11 21 1 12 23 1 13 24 1 14 15 1 14 24 1 15 25 1 16 17 1 24 16 -1 21 17 -1 25 18 -1 20 19 -1 20 25 1 22 23 1 22 24 1 23 25 1', '25 28 H 16.30 -11.47 H 15.03 -10.11 C:22 14.18 -15.54 C:23 11.75 -14.77 C:29 19.27 -6.74 O 14.30 -14.60 O 16.25 -14.83 C:137 17.08 -7.90 C:132 16.08 -8.98 C:29 12.79 -11.89 C:33 19.36 -9.22 C:25 13.64 -10.71 C:26 18.93 -10.62 C:36 17.57 -12.61 C:32 16.30 -13.35 C:75 16.84 -9.93 O 17.82 -9.25 C:179 15.03 -14.08 C:32 13.19 -14.46 C:58 13.64 -13.07 C:71 18.54 -8.01 C:50 16.30 -10.42 C:50 15.03 -11.15 C:37 17.57 -11.15 C:57 15.03 -12.61 22 1 -1 23 2 -2 3 19 1 4 19 1 21 5 -2 6 18 2 7 18 1 8 9 2 8 21 1 9 22 1 10 12 1 10 20 1 11 13 1 11 21 1 12 23 1 13 24 1 14 15 1 14 24 1 15 25 1 16 17 1 24 16 -1 21 17 -1 25 18 -1 20 19 -1 20 25 1 22 23 1 22 24 1 23 25 1', 'C20H30O3', 318.228, 'C', 'ph_43_165_4', 1362, '', '', '1', 1, NULL, NULL),
(1271, '13-Epimulinolic', '', 'Terpenoids', 'Diterpenoids', 'Mulinanes', '[H][C@@:9]12[CH:11]=[CH:12][C@@:13]([CH3:16])(O)[CH2:14][CH2:15][C@:8]1([CH3:17])[CH2:7][CH2:6][C@:5]3([C:20](=O)O)[C@@H:3]([CH:4]([CH3:19])[CH3:18])[CH2:2][CH2:1][C@@:10]23[H]', '[H][C@@]12C=C[C@@](C)(O)CC[C@]1(C)CC[C@]3(C(=O)O)[C@@H](C(C)C)CC[C@@]23[H]', '[H][C@@:48]12[CH:138]=[CH:127][C@@:74]([CH3:28])(O)[CH2:37][CH2:31][C@:36]1([CH3:28])[CH2:42][CH2:33][C@:58]3([C:177](=O)O)[C@@H:57]([CH:32]([CH3:23])[CH3:22])[CH2:29][CH2:25][C@@:51]23[H]', '25 27 H 16.32 -11.48 H 15.07 -10.12 C:18 11.80 -14.75 C:19 14.22 -15.51 C:16 17.91 -6.76 C:17 17.58 -9.70 O 14.25 -14.53 O 16.28 -14.73 O 19.31 -6.85 C:12 17.09 -7.92 C:11 16.11 -8.99 C:2 12.83 -11.90 C:14 19.35 -9.23 C:1 13.68 -10.71 C:15 18.93 -10.63 C:7 17.58 -12.62 C:6 16.32 -13.33 C:20 15.07 -14.02 C:4 13.23 -14.43 C:3 13.68 -13.07 C:13 18.54 -8.03 C:9 16.32 -10.43 C:8 17.58 -11.17 C:10 15.07 -11.17 C:5 15.07 -12.62 22 1 -1 24 2 -2 3 19 1 4 19 1 21 5 -2 23 6 -1 7 18 2 8 18 1 21 9 -1 10 11 2 10 21 1 11 22 1 12 14 1 12 20 1 13 15 1 13 21 1 14 24 1 15 23 1 16 17 1 16 23 1 17 25 1 25 18 -1 20 19 -1 20 25 1 22 23 1 22 24 1 24 25 1', '25 27 H 16.32 -11.48 H 15.07 -10.12 C 11.80 -14.75 C 14.22 -15.51 C 17.91 -6.76 C 17.58 -9.70 O 14.25 -14.53 O 16.28 -14.73 O 19.31 -6.85 C 17.09 -7.92 C 16.11 -8.99 C 12.83 -11.90 C 19.35 -9.23 C 13.68 -10.71 C 18.93 -10.63 C 17.58 -12.62 C 16.32 -13.33 C 15.07 -14.02 C 13.23 -14.43 C 13.68 -13.07 C 18.54 -8.03 C 16.32 -10.43 C 17.58 -11.17 C 15.07 -11.17 C 15.07 -12.62 22 1 -1 24 2 -2 3 19 1 4 19 1 21 5 -2 23 6 -1 7 18 2 8 18 1 21 9 -1 10 11 2 10 21 1 11 22 1 12 14 1 12 20 1 13 15 1 13 21 1 14 24 1 15 23 1 16 17 1 16 23 1 17 25 1 25 18 -1 20 19 -1 20 25 1 22 23 1 22 24 1 24 25 1', '25 27 H 16.32 -11.48 H 15.07 -10.12 C:22 11.80 -14.75 C:23 14.22 -15.51 C:28 17.91 -6.76 C:28 17.58 -9.70 O 14.25 -14.53 O 16.28 -14.73 O 19.31 -6.85 C:127 17.09 -7.92 C:138 16.11 -8.99 C:29 12.83 -11.90 C:37 19.35 -9.23 C:25 13.68 -10.71 C:31 18.93 -10.63 C:42 17.58 -12.62 C:33 16.32 -13.33 C:177 15.07 -14.02 C:32 13.23 -14.43 C:57 13.68 -13.07 C:74 18.54 -8.03 C:48 16.32 -10.43 C:36 17.58 -11.17 C:51 15.07 -11.17 C:58 15.07 -12.62 22 1 -1 24 2 -2 3 19 1 4 19 1 21 5 -2 23 6 -1 7 18 2 8 18 1 21 9 -1 10 11 2 10 21 1 11 22 1 12 14 1 12 20 1 13 15 1 13 21 1 14 24 1 15 23 1 16 17 1 16 23 1 17 25 1 25 18 -1 20 19 -1 20 25 1 22 23 1 22 24 1 24 25 1', 'C20H32O3', 320.228, 'C', 'ph_53_961_3', 1359, '', '', '1', 1, NULL, NULL),
(1272, '', '', 'Terpenoids', 'Diterpenoids', 'Mulinanes', '[H][C@@:9]12[CH:11]=[CH:12][C:13]([CH3:16])=[CH:14][CH2:15][C@:8]1([CH3:17])[CH2:7][CH2:6][C@:5]3([C:20](=O)O)[C@@H:3]([CH:4]([CH3:19])[CH3:18])[CH2:2][CH2:1][C@@:10]23[H]', '[H][C@@]12C=CC(C)=CC[C@]1(C)CC[C@]3(C(=O)O)[C@@H](C(C)C)CC[C@@]23[H]', '[H][C@@:9999]12[CH:9999]=[CH:9999][C:9999]([CH3:9999])=[CH:9999][CH2:9999][C@:9999]1([CH3:9999])[CH2:9999][CH2:9999][C@:9999]3([C:9999](=O)O)[C@@H:9999]([CH:9999]([CH3:9999])[CH3:9999])[CH2:9999][CH2:9999][C@@:9999]23[H]', '24 26 H 16.31 -11.44 H 15.05 -10.09 C:16 19.24 -6.80 C:18 11.79 -14.73 C:19 14.20 -15.50 C:17 17.56 -9.67 O 14.28 -14.56 O 16.26 -14.78 C:12 17.08 -7.89 C:14 19.36 -9.19 C:11 16.09 -8.95 C:2 12.82 -11.86 C:15 18.93 -10.59 C:1 13.67 -10.67 C:7 17.56 -12.58 C:6 16.31 -13.31 C:13 18.54 -8.00 C:20 15.05 -14.04 C:4 13.22 -14.41 C:3 13.67 -13.03 C:9 16.31 -10.39 C:8 17.56 -11.13 C:10 15.05 -11.13 C:5 15.05 -12.58 21 1 -1 23 2 -2 3 17 1 4 19 1 5 19 1 22 6 -1 7 18 2 8 18 1 9 11 2 9 17 1 10 13 1 10 17 2 11 21 1 12 14 1 12 20 1 13 22 1 14 23 1 15 16 1 15 22 1 16 24 1 24 18 -1 20 19 -1 20 24 1 21 22 1 21 23 1 23 24 1', '24 26 H 16.31 -11.44 H 15.05 -10.09 C 19.24 -6.80 C 11.79 -14.73 C 14.20 -15.50 C 17.56 -9.67 O 14.28 -14.56 O 16.26 -14.78 C 17.08 -7.89 C 19.36 -9.19 C 16.09 -8.95 C 12.82 -11.86 C 18.93 -10.59 C 13.67 -10.67 C 17.56 -12.58 C 16.31 -13.31 C 18.54 -8.00 C 15.05 -14.04 C 13.22 -14.41 C 13.67 -13.03 C 16.31 -10.39 C 17.56 -11.13 C 15.05 -11.13 C 15.05 -12.58 21 1 -1 23 2 -2 3 17 1 4 19 1 5 19 1 22 6 -1 7 18 2 8 18 1 9 11 2 9 17 1 10 13 1 10 17 2 11 21 1 12 14 1 12 20 1 13 22 1 14 23 1 15 16 1 15 22 1 16 24 1 24 18 -1 20 19 -1 20 24 1 21 22 1 21 23 1 23 24 1', '24 26 H 16.31 -11.44 H 15.05 -10.09 C 19.24 -6.80 C 11.79 -14.73 C 14.20 -15.50 C 17.56 -9.67 O 14.28 -14.56 O 16.26 -14.78 C 17.08 -7.89 C 19.36 -9.19 C 16.09 -8.95 C 12.82 -11.86 C 18.93 -10.59 C 13.67 -10.67 C 17.56 -12.58 C 16.31 -13.31 C 18.54 -8.00 C 15.05 -14.04 C 13.22 -14.41 C 13.67 -13.03 C 16.31 -10.39 C 17.56 -11.13 C 15.05 -11.13 C 15.05 -12.58 21 1 -1 23 2 -2 3 17 1 4 19 1 5 19 1 22 6 -1 7 18 2 8 18 1 9 11 2 9 17 1 10 13 1 10 17 2 11 21 1 12 14 1 12 20 1 13 22 1 14 23 1 15 16 1 15 22 1 16 24 1 24 18 -1 20 19 -1 20 24 1 21 22 1 21 23 1 23 24 1', 'C20H30O2', 302.229, '', 'ph_53_961_2', 1359, '', '', '1', 1, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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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
(1307, '', '', 'Terpenoids', 'Diterpenoids', 'Phytanes', '[CH2:18]=[C:11]([CH2:12][C:13](=O)[CH:14]=[C:15]([CH3:17])[CH3:16])[C:10](=O)[CH2:9][CH2:8][C:7]([CH3:19])=[CH:6][CH2:5][CH2:4][C:3]([CH3:20])=[CH:2][CH2:1]O[C:1001]([CH3:1002])=O', 'C=C(CC(=O)C=C(C)C)C(=O)CCC(C)=CCCC(C)=CCOC(C)=O', '[CH2:127]=[C:143]([CH2:46][C:197](=O)[CH:123]=[C:156]([CH3:21])[CH3:28])[C:201](=O)[CH2:36][CH2:34][C:134]([CH3:16])=[CH:124][CH2:26][CH2:39][C:142]([CH3:17])=[CH:118][CH2:61]O[C:171]([CH3:21])=O', '26 25 C:18 10.69 -9.38 C:16 4.63 -11.48 C:17 5.84 -9.38 C:1002 26.45 -11.48 C:19 15.55 -9.38 C:20 20.40 -9.38 O 25.24 -9.38 O 8.28 -9.38 O 11.90 -12.88 C:6 16.76 -11.48 C:2 21.61 -11.48 C:14 7.05 -11.48 C:5 17.97 -10.78 C:1 22.82 -10.78 C:4 19.19 -11.48 C:8 14.34 -11.48 C:9 13.11 -10.78 C:12 9.48 -11.48 O 24.03 -11.48 C:15 5.84 -10.78 C:1001 25.24 -10.78 C:7 15.55 -10.78 C:3 20.40 -10.78 C:11 10.69 -10.78 C:13 8.26 -10.78 C:10 11.90 -11.48 1 24 2 2 20 1 3 20 1 4 21 1 5 22 1 6 23 1 7 21 2 8 25 2 9 26 2 10 13 1 10 22 2 11 14 1 11 23 2 12 20 2 12 25 1 13 15 1 14 19 1 15 23 1 16 17 1 16 22 1 17 26 1 18 24 1 18 25 1 19 21 1 24 26 1', '26 25 C 10.69 -9.38 C 4.63 -11.48 C 5.84 -9.38 C 26.45 -11.48 C 15.55 -9.38 C 20.40 -9.38 O 25.24 -9.38 O 8.28 -9.38 O 11.90 -12.88 C 16.76 -11.48 C 21.61 -11.48 C 7.05 -11.48 C 17.97 -10.78 C 22.82 -10.78 C 19.19 -11.48 C 14.34 -11.48 C 13.11 -10.78 C 9.48 -11.48 O 24.03 -11.48 C 5.84 -10.78 C 25.24 -10.78 C 15.55 -10.78 C 20.40 -10.78 C 10.69 -10.78 C 8.26 -10.78 C 11.90 -11.48 1 24 2 2 20 1 3 20 1 4 21 1 5 22 1 6 23 1 7 21 2 8 25 2 9 26 2 10 13 1 10 22 2 11 14 1 11 23 2 12 20 2 12 25 1 13 15 1 14 19 1 15 23 1 16 17 1 16 22 1 17 26 1 18 24 1 18 25 1 19 21 1 24 26 1', '26 25 C:127 10.69 -9.38 C:28 4.63 -11.48 C:21 5.84 -9.38 C:21 26.45 -11.48 C:16 15.55 -9.38 C:17 20.40 -9.38 O 25.24 -9.38 O 8.28 -9.38 O 11.90 -12.88 C:124 16.76 -11.48 C:118 21.61 -11.48 C:123 7.05 -11.48 C:26 17.97 -10.78 C:61 22.82 -10.78 C:39 19.19 -11.48 C:34 14.34 -11.48 C:36 13.11 -10.78 C:46 9.48 -11.48 O 24.03 -11.48 C:156 5.84 -10.78 C:171 25.24 -10.78 C:134 15.55 -10.78 C:142 20.40 -10.78 C:143 10.69 -10.78 C:197 8.26 -10.78 C:201 11.90 -11.48 1 24 2 2 20 1 3 20 1 4 21 1 5 22 1 6 23 1 7 21 2 8 25 2 9 26 2 10 13 1 10 22 2 11 14 1 11 23 2 12 20 2 12 25 1 13 15 1 14 19 1 15 23 1 16 17 1 16 22 1 17 26 1 18 24 1 18 25 1 19 21 1 24 26 1', 'C22H32O4', 360.233, 'C', 'ph52_1447_7b', 441, '', '', '1', 1, NULL, NULL),
(1308, '', '', 'Terpenoids', 'Diterpenoids', 'Phytanes', '[CH2:18]=[C:11]([CH2:12][C:13](=O)[CH:14]=[C:15]([CH3:17])[CH3:16])[C:10](=O)[CH2:9][CH2:8][C:7]([CH3:19])=[CH:6][CH2:5][CH2:4][C:3]([CH3:20])=[CH:2][CH2:1]O[C:1001]([CH3:1002])=O', 'C=C(CC(=O)C=C(C)C)C(=O)CCC(C)=CCCC(C)=CCOC(C)=O', '[CH2:126]=[C:144]([CH2:47][C:196](=O)[CH:124]=[C:155]([CH3:21])[CH3:27])[C:200](=O)[CH2:36][CH2:34][C:135]([CH3:16])=[CH:124][CH2:26][CH2:40][C:142]([CH3:16])=[CH:119][CH2:61]O[C:170]([CH3:21])=O', '26 25 C:18 10.69 -9.38 C:16 4.63 -11.48 C:17 5.84 -9.38 C:1002 26.45 -11.48 C:19 15.55 -9.38 C:20 20.40 -9.38 O 25.24 -9.38 O 8.28 -9.38 O 11.90 -12.88 C:6 16.76 -11.48 C:2 21.61 -11.48 C:14 7.05 -11.48 C:5 17.97 -10.78 C:1 22.82 -10.78 C:4 19.19 -11.48 C:8 14.34 -11.48 C:9 13.11 -10.78 C:12 9.48 -11.48 O 24.03 -11.48 C:15 5.84 -10.78 C:1001 25.24 -10.78 C:7 15.55 -10.78 C:3 20.40 -10.78 C:11 10.69 -10.78 C:13 8.26 -10.78 C:10 11.90 -11.48 1 24 2 2 20 1 3 20 1 4 21 1 5 22 1 6 23 1 7 21 2 8 25 2 9 26 2 10 13 1 10 22 2 11 14 1 11 23 2 12 20 2 12 25 1 13 15 1 14 19 1 15 23 1 16 17 1 16 22 1 17 26 1 18 24 1 18 25 1 19 21 1 24 26 1', '26 25 C 10.69 -9.38 C 4.63 -11.48 C 5.84 -9.38 C 26.45 -11.48 C 15.55 -9.38 C 20.40 -9.38 O 25.24 -9.38 O 8.28 -9.38 O 11.90 -12.88 C 16.76 -11.48 C 21.61 -11.48 C 7.05 -11.48 C 17.97 -10.78 C 22.82 -10.78 C 19.19 -11.48 C 14.34 -11.48 C 13.11 -10.78 C 9.48 -11.48 O 24.03 -11.48 C 5.84 -10.78 C 25.24 -10.78 C 15.55 -10.78 C 20.40 -10.78 C 10.69 -10.78 C 8.26 -10.78 C 11.90 -11.48 1 24 2 2 20 1 3 20 1 4 21 1 5 22 1 6 23 1 7 21 2 8 25 2 9 26 2 10 13 1 10 22 2 11 14 1 11 23 2 12 20 2 12 25 1 13 15 1 14 19 1 15 23 1 16 17 1 16 22 1 17 26 1 18 24 1 18 25 1 19 21 1 24 26 1', '26 25 C:126 10.69 -9.38 C:27 4.63 -11.48 C:21 5.84 -9.38 C:21 26.45 -11.48 C:16 15.55 -9.38 C:16 20.40 -9.38 O 25.24 -9.38 O 8.28 -9.38 O 11.90 -12.88 C:124 16.76 -11.48 C:119 21.61 -11.48 C:124 7.05 -11.48 C:26 17.97 -10.78 C:61 22.82 -10.78 C:40 19.19 -11.48 C:34 14.34 -11.48 C:36 13.11 -10.78 C:47 9.48 -11.48 O 24.03 -11.48 C:155 5.84 -10.78 C:170 25.24 -10.78 C:135 15.55 -10.78 C:142 20.40 -10.78 C:144 10.69 -10.78 C:196 8.26 -10.78 C:200 11.90 -11.48 1 24 2 2 20 1 3 20 1 4 21 1 5 22 1 6 23 1 7 21 2 8 25 2 9 26 2 10 13 1 10 22 2 11 14 1 11 23 2 12 20 2 12 25 1 13 15 1 14 19 1 15 23 1 16 17 1 16 22 1 17 26 1 18 24 1 18 25 1 19 21 1 24 26 1', 'C22H32O4', 360.233, 'B', 'ph52_1447_7b', 441, '', '', '1', 1, NULL, NULL),
(1309, '', '13-Hydroxygeranylgeraniol', 'Terpenoids', 'Diterpenoids', 'Phytanes', '[CH3:16][C:15]([CH3:17])=[CH:14][C@@H:13](O)[CH2:12][C:11]([CH3:18])=[CH:10][CH2:9][CH2:8][C:7]([CH3:19])=[CH:6][CH2:5][CH2:4][C:3]([CH3:20])=[CH:2][CH2:1]O', 'CC(C)=C[C@@H](O)CC(C)=CCCC(C)=CCCC(C)=CCO', '[CH3:26][C:135]([CH3:18])=[CH:129][C@@H:66](O)[CH2:48][C:132]([CH3:16])=[CH:127][CH2:26][CH2:39][C:135]([CH3:16])=[CH:124][CH2:26][CH2:40][C:139]([CH3:16])=[CH:124][CH2:59]O', '22 21 C:17 7.07 -10.11 C:16 5.86 -12.21 C:20 21.63 -10.11 C:19 16.78 -10.11 C:18 11.92 -10.11 O 25.26 -12.21 O 9.49 -10.11 C:2 22.84 -12.21 C:6 17.99 -12.21 C:10 13.13 -12.21 C:14 8.28 -12.21 C:1 24.05 -11.51 C:5 19.20 -11.51 C:9 14.34 -11.51 C:4 20.42 -12.21 C:8 15.57 -12.21 C:12 10.71 -12.21 C:15 7.07 -11.51 C:3 21.63 -11.51 C:7 16.78 -11.51 C:11 11.92 -11.51 C:13 9.49 -11.51 1 18 1 2 18 1 3 19 1 4 20 1 5 21 1 6 12 1 22 7 -1 8 12 1 8 19 2 9 13 1 9 20 2 10 14 1 10 21 2 11 18 2 11 22 1 13 15 1 14 16 1 15 19 1 16 20 1 17 21 1 17 22 1', '22 21 C 7.07 -10.11 C 5.86 -12.21 C 21.63 -10.11 C 16.78 -10.11 C 11.92 -10.11 O 25.26 -12.21 O 9.49 -10.11 C 22.84 -12.21 C 17.99 -12.21 C 13.13 -12.21 C 8.28 -12.21 C 24.05 -11.51 C 19.20 -11.51 C 14.34 -11.51 C 20.42 -12.21 C 15.57 -12.21 C 10.71 -12.21 C 7.07 -11.51 C 21.63 -11.51 C 16.78 -11.51 C 11.92 -11.51 C 9.49 -11.51 1 18 1 2 18 1 3 19 1 4 20 1 5 21 1 6 12 1 22 7 -1 8 12 1 8 19 2 9 13 1 9 20 2 10 14 1 10 21 2 11 18 2 11 22 1 13 15 1 14 16 1 15 19 1 16 20 1 17 21 1 17 22 1', '22 21 C:18 7.07 -10.11 C:26 5.86 -12.21 C:16 21.63 -10.11 C:16 16.78 -10.11 C:16 11.92 -10.11 O 25.26 -12.21 O 9.49 -10.11 C:124 22.84 -12.21 C:124 17.99 -12.21 C:127 13.13 -12.21 C:129 8.28 -12.21 C:59 24.05 -11.51 C:26 19.20 -11.51 C:26 14.34 -11.51 C:40 20.42 -12.21 C:39 15.57 -12.21 C:48 10.71 -12.21 C:135 7.07 -11.51 C:139 21.63 -11.51 C:135 16.78 -11.51 C:132 11.92 -11.51 C:66 9.49 -11.51 1 18 1 2 18 1 3 19 1 4 20 1 5 21 1 6 12 1 22 7 -1 8 12 1 8 19 2 9 13 1 9 20 2 10 14 1 10 21 2 11 18 2 11 22 1 13 15 1 14 16 1 15 19 1 16 20 1 17 21 1 17 22 1', 'C20H34O2', 306.213, 'C', 'ph52_1447_2', 441, '', '', '1', 1, NULL, NULL),
(1310, '', '13-hydro-xygeranylgeraniol', 'Terpenoids', 'Diterpenoids', 'Phytanes', '[CH3:16][C:15]([CH3:17])=[CH:14][C@@H:13](O)[CH2:12][C:11]([CH3:18])=[CH:10][CH2:9][CH2:8][C:7]([CH3:19])=[CH:6][CH2:5][CH2:4][C:3]([CH3:20])=[CH:2][CH2:1]O', 'CC(C)=C[C@@H](O)CC(C)=CCCC(C)=CCCC(C)=CCO', '[CH3:26][C:134]([CH3:18])=[CH:129][C@@H:67](O)[CH2:49][C:132]([CH3:16])=[CH:128][CH2:27][CH2:40][C:135]([CH3:16])=[CH:125][CH2:27][CH2:40][C:138]([CH3:16])=[CH:125][CH2:59]O', '22 21 C:17 7.07 -10.11 C:16 5.86 -12.21 C:20 21.63 -10.11 C:19 16.78 -10.11 C:18 11.92 -10.11 O 25.26 -12.21 O 9.49 -10.11 C:2 22.84 -12.21 C:6 17.99 -12.21 C:10 13.13 -12.21 C:14 8.28 -12.21 C:1 24.05 -11.51 C:5 19.20 -11.51 C:9 14.34 -11.51 C:4 20.42 -12.21 C:8 15.57 -12.21 C:12 10.71 -12.21 C:15 7.07 -11.51 C:3 21.63 -11.51 C:7 16.78 -11.51 C:11 11.92 -11.51 C:13 9.49 -11.51 1 18 1 2 18 1 3 19 1 4 20 1 5 21 1 6 12 1 22 7 -1 8 12 1 8 19 2 9 13 1 9 20 2 10 14 1 10 21 2 11 18 2 11 22 1 13 15 1 14 16 1 15 19 1 16 20 1 17 21 1 17 22 1', '22 21 C 7.07 -10.11 C 5.86 -12.21 C 21.63 -10.11 C 16.78 -10.11 C 11.92 -10.11 O 25.26 -12.21 O 9.49 -10.11 C 22.84 -12.21 C 17.99 -12.21 C 13.13 -12.21 C 8.28 -12.21 C 24.05 -11.51 C 19.20 -11.51 C 14.34 -11.51 C 20.42 -12.21 C 15.57 -12.21 C 10.71 -12.21 C 7.07 -11.51 C 21.63 -11.51 C 16.78 -11.51 C 11.92 -11.51 C 9.49 -11.51 1 18 1 2 18 1 3 19 1 4 20 1 5 21 1 6 12 1 22 7 -1 8 12 1 8 19 2 9 13 1 9 20 2 10 14 1 10 21 2 11 18 2 11 22 1 13 15 1 14 16 1 15 19 1 16 20 1 17 21 1 17 22 1', '22 21 C:18 7.07 -10.11 C:26 5.86 -12.21 C:16 21.63 -10.11 C:16 16.78 -10.11 C:16 11.92 -10.11 O 25.26 -12.21 O 9.49 -10.11 C:125 22.84 -12.21 C:125 17.99 -12.21 C:128 13.13 -12.21 C:129 8.28 -12.21 C:59 24.05 -11.51 C:27 19.20 -11.51 C:27 14.34 -11.51 C:40 20.42 -12.21 C:40 15.57 -12.21 C:49 10.71 -12.21 C:134 7.07 -11.51 C:138 21.63 -11.51 C:135 16.78 -11.51 C:132 11.92 -11.51 C:67 9.49 -11.51 1 18 1 2 18 1 3 19 1 4 20 1 5 21 1 6 12 1 22 7 -1 8 12 1 8 19 2 9 13 1 9 20 2 10 14 1 10 21 2 11 18 2 11 22 1 13 15 1 14 16 1 15 19 1 16 20 1 17 21 1 17 22 1', 'C20H34O2', 306.213, 'B', 'ph52_1447_2', 441, '', '', '1', 1, NULL, NULL),
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