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
(20034, 'Condurangoside A0', '', 'Steroids', 'Pregnanes', 'Withanolides', '[H][C@@:5]38[CH2:6][CH2:7][C@:8]1([H])[C@:9]([H])([C@H:11](O[C:11001]([CH3:11002])=O)[C@@H:12](O[C:12001]([CH3:12002])=O)[C@:13]2([CH3:18])[C@@H:17]([C:20]([CH3:21])=O)[CH2:16][CH2:15][C@:14]12O)[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@H:3](O[C@H:101]7[CH2:102][C@H:103](O[CH3:103001])[C@H:104](O[C@H:201]6[CH2:202][C@@H:203](O[CH3:203001])[C@H:204](O[C@@H:301]5O[C@H:305]([CH3:306])[C@@H:304](O[C@@H:401]4O[C@H:405]([CH2:406]O)[C@@H:404](O)[C@H:403](O)[C@H:402]4O)[C@@H:303](O[CH3:303001])[C@H:302]5O)[C@@H:205]([CH3:206])O6)[C@@H:105]([CH3:106])O7)[CH2:4]8', '[H][C@@]38CC[C@]1([H])[C@]([H])([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]2(C)[C@@H](C(C)=O)CC[C@]12O)[C@@]3(C)CC[C@H](O[C@H]7C[C@H](OC)[C@H](O[C@H]6C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](OC)[C@H]5O)[C@@H](C)O6)[C@@H](C)O7)C8', '[H][C@@:45]38[CH2:29][CH2:28][C@:40]1([H])[C@:50]([H])([C@H:72](O[C:170]([CH3:22])=O)[C@@H:78](O[C:171]([CH3:21])=O)[C@:55]2([CH3:12])[C@@H:58]([C:213]([CH3:32])=O)[CH2:24][CH2:34][C@:84]12O)[C@@:38]3([CH3:12])[CH2:37][CH2:30][C@H:76](O[C@H:96]7[CH2:37][C@H:78](O[CH3:59])[C@H:83](O[C@H:102]6[CH2:38][C@@H:79](O[CH3:58])[C@H:84](O[C@@H:102]5O[C@H:70]([CH3:19])[C@@H:83](O[C@@H:107]4O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:76]4O)[C@@H:83](O[CH3:62])[C@H:73]5O)[C@@H:72]([CH3:19])O6)[C@@H:69]([CH3:18])O7)[CH2:35]8', '77 84 H 21.62 -10.82 H 24.14 -7.15 H 22.90 -8.55 C:103001 20.44 -16.02 C:203001 14.41 -20.98 C:303001 7.14 -18.27 C:11002 20.39 -3.36 C:12002 25.37 -1.84 C:21 26.23 -3.21 C:106 15.60 -14.69 C:206 13.21 -16.11 C:306 10.78 -14.76 C:19 21.62 -6.78 C:18 25.43 -4.63 O 22.82 -3.30 O 26.57 -3.95 O 28.54 -3.95 O 12.00 -12.61 O 5.93 -11.98 O 8.33 -10.56 O 5.93 -14.78 O 10.82 -20.34 O 25.43 -8.88 C:406 10.78 -11.93 C:2 19.10 -8.22 C:16 27.56 -6.78 C:1 20.33 -7.50 C:6 22.90 -10.41 C:7 24.14 -9.72 C:15 26.73 -7.92 C:102 19.21 -12.54 C:202 16.84 -18.17 C:4 20.33 -10.45 O 20.44 -14.63 O 15.63 -20.29 O 8.37 -18.96 O 21.62 -5.44 O 24.14 -3.95 O 16.78 -12.58 O 15.60 -16.11 O 17.97 -10.45 O 12.00 -16.83 O 18.03 -16.05 O 9.58 -14.07 O 13.21 -18.92 O 8.37 -16.16 C:11001 21.62 -4.03 C:12001 25.37 -3.25 C:20 27.17 -4.26 C:105 16.78 -13.98 C:205 14.41 -16.83 C:305 10.78 -16.16 C:3 19.10 -9.72 C:101 17.97 -11.86 C:201 16.84 -16.77 C:403 7.14 -12.67 C:404 8.37 -11.98 C:402 7.14 -14.07 C:302 10.82 -18.96 C:405 9.58 -12.67 C:103 19.21 -13.94 C:203 15.63 -18.89 C:301 12.00 -18.23 C:401 8.37 -14.76 C:17 26.73 -5.62 C:104 18.03 -14.66 C:204 14.41 -18.23 C:303 9.58 -18.27 C:304 9.58 -16.85 C:11 22.90 -6.07 C:12 24.14 -5.35 C:5 21.62 -9.72 C:8 24.14 -8.22 C:10 21.62 -8.22 C:9 22.90 -7.50 C:13 25.43 -6.07 C:14 25.43 -7.50 72 1 -2 73 2 -1 75 3 -2 4 34 1 5 35 1 6 36 1 7 47 1 8 48 1 9 49 1 50 10 -1 51 11 -1 52 12 -1 74 13 -1 76 14 -1 15 47 2 16 48 2 17 49 2 18 24 1 56 19 -1 57 20 -2 58 21 -2 59 22 -2 77 23 -1 60 24 -1 25 27 1 25 53 1 26 30 1 26 65 1 27 74 1 28 29 1 28 72 1 29 73 1 30 77 1 31 54 1 31 61 1 32 55 1 32 62 1 33 53 1 33 72 1 61 34 -2 62 35 -1 68 36 -2 37 47 1 70 37 -2 38 48 1 71 38 -1 39 50 1 39 54 1 40 51 1 40 55 1 53 41 -1 54 41 -1 42 52 1 42 63 1 55 43 -1 66 43 -2 44 60 1 44 64 1 63 45 -1 67 45 -2 64 46 -1 69 46 -2 65 49 -1 50 66 1 51 67 1 52 69 1 56 57 1 56 58 1 57 60 1 58 64 1 59 63 1 59 68 1 61 66 1 62 67 1 65 76 1 68 69 1 70 71 1 70 75 1 71 76 1 72 74 1 73 75 1 73 77 1 74 75 1 76 77 1', '77 84 H 21.62 -10.82 H 24.14 -7.15 H 22.90 -8.55 C 20.44 -16.02 C 14.41 -20.98 C 7.14 -18.27 C 20.39 -3.36 C 25.37 -1.84 C 26.23 -3.21 C 15.60 -14.69 C 13.21 -16.11 C 10.78 -14.76 C 21.62 -6.78 C 25.43 -4.63 O 22.82 -3.30 O 26.57 -3.95 O 28.54 -3.95 O 12.00 -12.61 O 5.93 -11.98 O 8.33 -10.56 O 5.93 -14.78 O 10.82 -20.34 O 25.43 -8.88 C 10.78 -11.93 C 19.10 -8.22 C 27.56 -6.78 C 20.33 -7.50 C 22.90 -10.41 C 24.14 -9.72 C 26.73 -7.92 C 19.21 -12.54 C 16.84 -18.17 C 20.33 -10.45 O 20.44 -14.63 O 15.63 -20.29 O 8.37 -18.96 O 21.62 -5.44 O 24.14 -3.95 O 16.78 -12.58 O 15.60 -16.11 O 17.97 -10.45 O 12.00 -16.83 O 18.03 -16.05 O 9.58 -14.07 O 13.21 -18.92 O 8.37 -16.16 C 21.62 -4.03 C 25.37 -3.25 C 27.17 -4.26 C 16.78 -13.98 C 14.41 -16.83 C 10.78 -16.16 C 19.10 -9.72 C 17.97 -11.86 C 16.84 -16.77 C 7.14 -12.67 C 8.37 -11.98 C 7.14 -14.07 C 10.82 -18.96 C 9.58 -12.67 C 19.21 -13.94 C 15.63 -18.89 C 12.00 -18.23 C 8.37 -14.76 C 26.73 -5.62 C 18.03 -14.66 C 14.41 -18.23 C 9.58 -18.27 C 9.58 -16.85 C 22.90 -6.07 C 24.14 -5.35 C 21.62 -9.72 C 24.14 -8.22 C 21.62 -8.22 C 22.90 -7.50 C 25.43 -6.07 C 25.43 -7.50 72 1 -2 73 2 -1 75 3 -2 4 34 1 5 35 1 6 36 1 7 47 1 8 48 1 9 49 1 50 10 -1 51 11 -1 52 12 -1 74 13 -1 76 14 -1 15 47 2 16 48 2 17 49 2 18 24 1 56 19 -1 57 20 -2 58 21 -2 59 22 -2 77 23 -1 60 24 -1 25 27 1 25 53 1 26 30 1 26 65 1 27 74 1 28 29 1 28 72 1 29 73 1 30 77 1 31 54 1 31 61 1 32 55 1 32 62 1 33 53 1 33 72 1 61 34 -2 62 35 -1 68 36 -2 37 47 1 70 37 -2 38 48 1 71 38 -1 39 50 1 39 54 1 40 51 1 40 55 1 53 41 -1 54 41 -1 42 52 1 42 63 1 55 43 -1 66 43 -2 44 60 1 44 64 1 63 45 -1 67 45 -2 64 46 -1 69 46 -2 65 49 -1 50 66 1 51 67 1 52 69 1 56 57 1 56 58 1 57 60 1 58 64 1 59 63 1 59 68 1 61 66 1 62 67 1 65 76 1 68 69 1 70 71 1 70 75 1 71 76 1 72 74 1 73 75 1 73 77 1 74 75 1 76 77 1', '77 84 H 21.62 -10.82 H 24.14 -7.15 H 22.90 -8.55 C:59 20.44 -16.02 C:58 14.41 -20.98 C:62 7.14 -18.27 C:22 20.39 -3.36 C:21 25.37 -1.84 C:32 26.23 -3.21 C:18 15.60 -14.69 C:19 13.21 -16.11 C:19 10.78 -14.76 C:12 21.62 -6.78 C:12 25.43 -4.63 O 22.82 -3.30 O 26.57 -3.95 O 28.54 -3.95 O 12.00 -12.61 O 5.93 -11.98 O 8.33 -10.56 O 5.93 -14.78 O 10.82 -20.34 O 25.43 -8.88 C:63 10.78 -11.93 C:30 19.10 -8.22 C:24 27.56 -6.78 C:37 20.33 -7.50 C:29 22.90 -10.41 C:28 24.14 -9.72 C:34 26.73 -7.92 C:37 19.21 -12.54 C:38 16.84 -18.17 C:35 20.33 -10.45 O 20.44 -14.63 O 15.63 -20.29 O 8.37 -18.96 O 21.62 -5.44 O 24.14 -3.95 O 16.78 -12.58 O 15.60 -16.11 O 17.97 -10.45 O 12.00 -16.83 O 18.03 -16.05 O 9.58 -14.07 O 13.21 -18.92 O 8.37 -16.16 C:170 21.62 -4.03 C:171 25.37 -3.25 C:213 27.17 -4.26 C:69 16.78 -13.98 C:72 14.41 -16.83 C:70 10.78 -16.16 C:76 19.10 -9.72 C:96 17.97 -11.86 C:102 16.84 -16.77 C:78 7.14 -12.67 C:72 8.37 -11.98 C:76 7.14 -14.07 C:73 10.82 -18.96 C:78 9.58 -12.67 C:78 19.21 -13.94 C:79 15.63 -18.89 C:102 12.00 -18.23 C:107 8.37 -14.76 C:58 26.73 -5.62 C:83 18.03 -14.66 C:84 14.41 -18.23 C:83 9.58 -18.27 C:83 9.58 -16.85 C:72 22.90 -6.07 C:78 24.14 -5.35 C:45 21.62 -9.72 C:40 24.14 -8.22 C:38 21.62 -8.22 C:50 22.90 -7.50 C:55 25.43 -6.07 C:84 25.43 -7.50 72 1 -2 73 2 -1 75 3 -2 4 34 1 5 35 1 6 36 1 7 47 1 8 48 1 9 49 1 50 10 -1 51 11 -1 52 12 -1 74 13 -1 76 14 -1 15 47 2 16 48 2 17 49 2 18 24 1 56 19 -1 57 20 -2 58 21 -2 59 22 -2 77 23 -1 60 24 -1 25 27 1 25 53 1 26 30 1 26 65 1 27 74 1 28 29 1 28 72 1 29 73 1 30 77 1 31 54 1 31 61 1 32 55 1 32 62 1 33 53 1 33 72 1 61 34 -2 62 35 -1 68 36 -2 37 47 1 70 37 -2 38 48 1 71 38 -1 39 50 1 39 54 1 40 51 1 40 55 1 53 41 -1 54 41 -1 42 52 1 42 63 1 55 43 -1 66 43 -2 44 60 1 44 64 1 63 45 -1 67 45 -2 64 46 -1 69 46 -2 65 49 -1 50 66 1 51 67 1 52 69 1 56 57 1 56 58 1 57 60 1 58 64 1 59 63 1 59 68 1 61 66 1 62 67 1 65 76 1 68 69 1 70 71 1 70 75 1 71 76 1 72 74 1 73 75 1 73 77 1 74 75 1 76 77 1', 'C52H84O22', 1060.57, 'P', 'cpb94_611_2', 5010, '', '', '1', 34, NULL, NULL),
(20035, 'Condurangoside B', '', 'Steroids', 'Pregnanes', 'Withanolides', '[H][C@@:5]48[CH2:6][CH2:7][C@:8]2([H])[C@:9]([H])([C@H:11](O[C:11001](=O)[c:11002]1[cH:11007][cH:11006][cH:11005][cH:11004][cH:11003]1)[C@@H:12](O[C:12001]([CH3:12002])=O)[C@:13]3([CH3:18])[C@@H:17]([C:20]([CH3:21])=O)[CH2:16][CH2:15][C@:14]23O)[C@@:10]4([CH3:19])[CH2:1][CH2:2][C@H:3](O[C@H:101]7[CH2:102][C@H:103](O[CH3:103001])[C@H:104](O[C@H:201]6[CH2:202][C@@H:203](O[CH3:203001])[C@H:204](O[C@@H:301]5O[C@H:305]([CH3:306])[C@@H:304](O)[C@@H:303](O[CH3:303001])[C@H:302]5O)[C@@H:205]([CH3:206])O6)[C@@H:105]([CH3:106])O7)[CH2:4]8', '[H][C@@]48CC[C@]2([H])[C@]([H])([C@H](OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@]3(C)[C@@H](C(C)=O)CC[C@]23O)[C@@]4(C)CC[C@H](O[C@H]7C[C@H](OC)[C@H](O[C@H]6C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O6)[C@@H](C)O7)C8', '[H][C@@:45]48[CH2:29][CH2:29][C@:40]2([H])[C@:50]([H])([C@H:73](O[C:166](=O)[c:131]1[cH:129][cH:130][cH:134][cH:130][cH:129]1)[C@@H:78](O[C:171]([CH3:21])=O)[C@:55]3([CH3:12])[C@@H:58]([C:213]([CH3:32])=O)[CH2:24][CH2:34][C@:84]23O)[C@@:38]4([CH3:12])[CH2:37][CH2:30][C@H:76](O[C@H:96]7[CH2:38][C@H:78](O[CH3:59])[C@H:83](O[C@H:102]6[CH2:38][C@@H:79](O[CH3:57])[C@H:84](O[C@@H:102]5O[C@H:71]([CH3:19])[C@@H:75](O)[C@@H:83](O[CH3:62])[C@H:73]5O)[C@@H:72]([CH3:19])O6)[C@@H:69]([CH3:19])O7)[CH2:35]8', '71 78 H 21.05 -11.11 H 23.56 -7.43 H 22.32 -8.84 C:103001 19.88 -16.33 C:203001 13.84 -21.25 C:303001 6.57 -18.54 C:12002 24.79 -2.12 C:21 25.65 -3.53 C:306 10.21 -15.02 C:106 15.03 -14.97 C:206 12.64 -16.39 C:19 21.05 -7.06 C:18 24.85 -4.91 O 25.99 -4.23 O 27.96 -4.23 O 22.24 -3.58 O 7.80 -16.44 O 10.25 -20.61 O 24.85 -9.17 C:11005 17.41 -2.29 C:11006 18.57 -1.56 C:11004 17.41 -3.69 C:11007 19.80 -2.24 C:11003 18.65 -4.36 C:2 18.54 -8.51 C:16 26.99 -7.06 C:1 19.77 -7.78 C:15 26.15 -8.20 C:6 22.32 -10.70 C:7 23.56 -10.01 C:102 18.65 -12.86 C:202 16.27 -18.48 C:4 19.77 -10.74 O 19.88 -14.91 O 15.06 -20.56 O 7.80 -19.23 O 23.56 -4.23 O 21.05 -5.72 O 16.21 -12.86 O 15.03 -16.39 O 17.41 -10.74 O 11.43 -17.12 O 17.47 -16.33 O 12.64 -19.23 C:12001 24.79 -3.53 C:20 26.60 -4.54 C:11001 21.05 -4.31 C:11002 19.83 -3.64 C:305 10.21 -16.44 C:105 16.21 -14.26 C:205 13.84 -17.12 C:3 18.54 -10.01 C:101 17.41 -12.15 C:201 16.27 -17.04 C:304 9.01 -17.12 C:302 10.25 -19.23 C:103 18.65 -14.26 C:203 15.06 -19.16 C:17 26.15 -5.90 C:301 11.43 -18.54 C:303 9.01 -18.54 C:104 17.47 -14.97 C:204 13.84 -18.48 C:11 22.32 -6.35 C:12 23.56 -5.63 C:5 21.05 -10.01 C:8 23.56 -8.51 C:10 21.05 -8.51 C:9 22.32 -7.78 C:13 24.85 -6.35 C:14 24.85 -7.78 66 1 -2 67 2 -1 69 3 -2 4 34 1 5 35 1 6 36 1 7 45 1 8 46 1 49 9 -1 50 10 -1 51 11 -1 68 12 -1 70 13 -1 14 45 2 15 46 2 16 47 2 55 17 -2 56 18 -2 71 19 -1 20 21 2 20 22 1 21 23 1 22 24 2 23 48 2 24 48 1 25 27 1 25 52 1 26 28 1 26 59 1 27 68 1 28 71 1 29 30 1 29 66 1 30 67 1 31 53 1 31 57 1 32 54 1 32 58 1 33 52 1 33 66 1 57 34 -2 58 35 -1 61 36 -2 37 45 1 65 37 -1 38 47 1 64 38 -2 39 50 1 39 53 1 40 51 1 40 54 1 52 41 -1 53 41 -1 42 49 1 42 60 1 54 43 -1 62 43 -2 60 44 -1 63 44 -2 59 46 -1 47 48 1 49 55 1 50 62 1 51 63 1 55 61 1 56 60 1 56 61 1 57 62 1 58 63 1 59 70 1 64 65 1 64 69 1 65 70 1 66 68 1 67 69 1 67 71 1 68 69 1 70 71 1', '71 78 H 21.05 -11.11 H 23.56 -7.43 H 22.32 -8.84 C 19.88 -16.33 C 13.84 -21.25 C 6.57 -18.54 C 24.79 -2.12 C 25.65 -3.53 C 10.21 -15.02 C 15.03 -14.97 C 12.64 -16.39 C 21.05 -7.06 C 24.85 -4.91 O 25.99 -4.23 O 27.96 -4.23 O 22.24 -3.58 O 7.80 -16.44 O 10.25 -20.61 O 24.85 -9.17 C 17.41 -2.29 C 18.57 -1.56 C 17.41 -3.69 C 19.80 -2.24 C 18.65 -4.36 C 18.54 -8.51 C 26.99 -7.06 C 19.77 -7.78 C 26.15 -8.20 C 22.32 -10.70 C 23.56 -10.01 C 18.65 -12.86 C 16.27 -18.48 C 19.77 -10.74 O 19.88 -14.91 O 15.06 -20.56 O 7.80 -19.23 O 23.56 -4.23 O 21.05 -5.72 O 16.21 -12.86 O 15.03 -16.39 O 17.41 -10.74 O 11.43 -17.12 O 17.47 -16.33 O 12.64 -19.23 C 24.79 -3.53 C 26.60 -4.54 C 21.05 -4.31 C 19.83 -3.64 C 10.21 -16.44 C 16.21 -14.26 C 13.84 -17.12 C 18.54 -10.01 C 17.41 -12.15 C 16.27 -17.04 C 9.01 -17.12 C 10.25 -19.23 C 18.65 -14.26 C 15.06 -19.16 C 26.15 -5.90 C 11.43 -18.54 C 9.01 -18.54 C 17.47 -14.97 C 13.84 -18.48 C 22.32 -6.35 C 23.56 -5.63 C 21.05 -10.01 C 23.56 -8.51 C 21.05 -8.51 C 22.32 -7.78 C 24.85 -6.35 C 24.85 -7.78 66 1 -2 67 2 -1 69 3 -2 4 34 1 5 35 1 6 36 1 7 45 1 8 46 1 49 9 -1 50 10 -1 51 11 -1 68 12 -1 70 13 -1 14 45 2 15 46 2 16 47 2 55 17 -2 56 18 -2 71 19 -1 20 21 2 20 22 1 21 23 1 22 24 2 23 48 2 24 48 1 25 27 1 25 52 1 26 28 1 26 59 1 27 68 1 28 71 1 29 30 1 29 66 1 30 67 1 31 53 1 31 57 1 32 54 1 32 58 1 33 52 1 33 66 1 57 34 -2 58 35 -1 61 36 -2 37 45 1 65 37 -1 38 47 1 64 38 -2 39 50 1 39 53 1 40 51 1 40 54 1 52 41 -1 53 41 -1 42 49 1 42 60 1 54 43 -1 62 43 -2 60 44 -1 63 44 -2 59 46 -1 47 48 1 49 55 1 50 62 1 51 63 1 55 61 1 56 60 1 56 61 1 57 62 1 58 63 1 59 70 1 64 65 1 64 69 1 65 70 1 66 68 1 67 69 1 67 71 1 68 69 1 70 71 1', '71 78 H 21.05 -11.11 H 23.56 -7.43 H 22.32 -8.84 C:59 19.88 -16.33 C:57 13.84 -21.25 C:62 6.57 -18.54 C:21 24.79 -2.12 C:32 25.65 -3.53 C:19 10.21 -15.02 C:19 15.03 -14.97 C:19 12.64 -16.39 C:12 21.05 -7.06 C:12 24.85 -4.91 O 25.99 -4.23 O 27.96 -4.23 O 22.24 -3.58 O 7.80 -16.44 O 10.25 -20.61 O 24.85 -9.17 C:134 17.41 -2.29 C:130 18.57 -1.56 C:130 17.41 -3.69 C:129 19.80 -2.24 C:129 18.65 -4.36 C:30 18.54 -8.51 C:24 26.99 -7.06 C:37 19.77 -7.78 C:34 26.15 -8.20 C:29 22.32 -10.70 C:29 23.56 -10.01 C:38 18.65 -12.86 C:38 16.27 -18.48 C:35 19.77 -10.74 O 19.88 -14.91 O 15.06 -20.56 O 7.80 -19.23 O 23.56 -4.23 O 21.05 -5.72 O 16.21 -12.86 O 15.03 -16.39 O 17.41 -10.74 O 11.43 -17.12 O 17.47 -16.33 O 12.64 -19.23 C:171 24.79 -3.53 C:213 26.60 -4.54 C:166 21.05 -4.31 C:131 19.83 -3.64 C:71 10.21 -16.44 C:69 16.21 -14.26 C:72 13.84 -17.12 C:76 18.54 -10.01 C:96 17.41 -12.15 C:102 16.27 -17.04 C:75 9.01 -17.12 C:73 10.25 -19.23 C:78 18.65 -14.26 C:79 15.06 -19.16 C:58 26.15 -5.90 C:102 11.43 -18.54 C:83 9.01 -18.54 C:83 17.47 -14.97 C:84 13.84 -18.48 C:73 22.32 -6.35 C:78 23.56 -5.63 C:45 21.05 -10.01 C:40 23.56 -8.51 C:38 21.05 -8.51 C:50 22.32 -7.78 C:55 24.85 -6.35 C:84 24.85 -7.78 66 1 -2 67 2 -1 69 3 -2 4 34 1 5 35 1 6 36 1 7 45 1 8 46 1 49 9 -1 50 10 -1 51 11 -1 68 12 -1 70 13 -1 14 45 2 15 46 2 16 47 2 55 17 -2 56 18 -2 71 19 -1 20 21 2 20 22 1 21 23 1 22 24 2 23 48 2 24 48 1 25 27 1 25 52 1 26 28 1 26 59 1 27 68 1 28 71 1 29 30 1 29 66 1 30 67 1 31 53 1 31 57 1 32 54 1 32 58 1 33 52 1 33 66 1 57 34 -2 58 35 -1 61 36 -2 37 45 1 65 37 -1 38 47 1 64 38 -2 39 50 1 39 53 1 40 51 1 40 54 1 52 41 -1 53 41 -1 42 49 1 42 60 1 54 43 -1 62 43 -2 60 44 -1 63 44 -2 59 46 -1 47 48 1 49 55 1 50 62 1 51 63 1 55 61 1 56 60 1 56 61 1 57 62 1 58 63 1 59 70 1 64 65 1 64 69 1 65 70 1 66 68 1 67 69 1 67 71 1 68 69 1 70 71 1', 'C51H76O17', 960.559, 'P', 'cpb94_611_3', 5010, '', '', '1', 34, NULL, NULL),
(20036, 'Condurangoside C', '', 'Steroids', 'Pregnanes', 'Withanolides', '[H][C@@:5]48[CH2:6][CH2:7][C@:8]2([H])[C@:9]([H])([C@H:11](O[C:11001]([CH3:11002])=O)[C@@H:12](O[C:12001](=O)[c:12002]1[cH:12003][cH:12004][cH:12005][cH:12006][cH:12007]1)[C@:13]3([CH3:18])[C@@:17]([H])([C@@H:20]([CH3:21])O)[CH2:16][CH2:15][C@:14]23O)[C@@:10]4([CH3:19])[CH2:1][CH2:2][C@H:3](O[C@H:101]7[CH2:102][C@H:103](O[CH3:103001])[C@H:104](O[C@H:201]6[CH2:202][C@@H:203](O[CH3:203001])[C@H:204](O[C@@H:301]5O[C@H:305]([CH3:306])[C@@H:304](O)[C@@H:303](O[CH3:303001])[C@H:302]5O)[C@@H:205]([CH3:206])O6)[C@@H:105]([CH3:106])O7)[CH2:4]8', '[H][C@@]48CC[C@]2([H])[C@]([H])([C@H](OC(C)=O)[C@@H](OC(=O)c1ccccc1)[C@]3(C)[C@@]([H])([C@@H](C)O)CC[C@]23O)[C@@]4(C)CC[C@H](O[C@H]7C[C@H](OC)[C@H](O[C@H]6C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O6)[C@@H](C)O7)C8', '[H][C@@:45]48[CH2:30][CH2:29][C@:40]2([H])[C@:51]([H])([C@H:72](O[C:170]([CH3:21])=O)[C@@H:81](O[C:167](=O)[c:131]1[cH:130][cH:130][cH:133][cH:130][cH:130]1)[C@:54]3([CH3:13])[C@@:53]([H])([C@@H:70]([CH3:24])O)[CH2:27][CH2:33][C@:84]23O)[C@@:38]4([CH3:13])[CH2:37][CH2:31][C@H:76](O[C@H:96]7[CH2:38][C@H:78](O[CH3:57])[C@H:83](O[C@H:102]6[CH2:38][C@@H:79](O[CH3:59])[C@H:84](O[C@@H:102]5O[C@H:71]([CH3:19])[C@@H:75](O)[C@@H:84](O[CH3:62])[C@H:73]5O)[C@@H:72]([CH3:19])O6)[C@@H:69]([CH3:19])O7)[CH2:36]8', '72 79 H 21.06 -12.26 H 25.94 -8.07 H 23.58 -8.58 H 22.33 -9.99 C:103001 19.88 -17.50 C:203001 13.83 -22.43 C:303001 6.54 -19.71 C:11002 19.83 -4.78 C:21 25.68 -4.67 C:306 10.19 -16.18 C:106 15.03 -16.13 C:206 12.63 -17.56 C:19 21.06 -8.21 C:18 24.88 -6.05 O 22.25 -4.72 O 26.02 -5.37 O 28.00 -5.37 O 7.77 -17.61 O 10.23 -21.78 O 24.88 -10.32 C:12005 24.82 -0.44 C:12004 23.58 -1.14 C:12006 26.02 -1.14 C:12003 23.58 -2.55 C:12007 26.02 -2.55 C:2 18.55 -9.66 C:6 22.33 -11.85 C:1 19.77 -8.93 C:16 27.03 -8.21 C:7 23.58 -11.16 C:15 26.18 -9.35 C:102 18.66 -14.02 C:202 16.27 -19.65 C:4 19.77 -11.89 O 19.88 -16.07 O 15.06 -21.73 O 7.77 -20.40 O 21.06 -6.86 O 23.58 -5.37 O 16.21 -14.02 O 15.03 -17.56 O 17.41 -11.89 O 11.41 -18.29 O 17.47 -17.50 O 12.63 -20.40 C:11001 21.06 -5.45 C:12001 24.82 -4.67 C:12002 24.82 -3.25 C:20 26.63 -5.68 C:305 10.19 -17.61 C:105 16.21 -15.42 C:205 13.83 -18.29 C:3 18.55 -11.16 C:101 17.41 -13.31 C:201 16.27 -18.21 C:304 8.98 -18.29 C:302 10.23 -20.40 C:103 18.66 -15.42 C:203 15.06 -20.33 C:301 11.41 -19.71 C:303 8.98 -19.71 C:104 17.47 -16.13 C:204 13.83 -19.65 C:11 22.33 -7.50 C:12 23.58 -6.77 C:5 21.06 -11.16 C:17 26.18 -7.04 C:8 23.58 -9.66 C:10 21.06 -9.66 C:9 22.33 -8.93 C:13 24.88 -7.50 C:14 24.88 -8.93 66 1 -2 67 2 -2 68 3 -1 70 4 -2 5 35 1 6 36 1 7 37 1 8 46 1 9 49 1 50 10 -1 51 11 -1 52 12 -1 69 13 -1 71 14 -1 15 46 2 16 47 2 49 17 -1 56 18 -2 57 19 -2 72 20 -1 21 22 1 21 23 2 22 24 2 23 25 1 24 48 1 25 48 2 26 28 1 26 53 1 27 30 1 27 66 1 28 69 1 29 31 1 29 67 1 30 68 1 31 72 1 32 54 1 32 58 1 33 55 1 33 59 1 34 53 1 34 66 1 58 35 -2 59 36 -1 61 37 -2 38 46 1 64 38 -2 39 47 1 65 39 -1 40 51 1 40 54 1 41 52 1 41 55 1 53 42 -1 54 42 -1 43 50 1 43 60 1 55 44 -1 62 44 -2 60 45 -1 63 45 -2 47 48 1 49 67 1 50 56 1 51 62 1 52 63 1 56 61 1 57 60 1 57 61 1 58 62 1 59 63 1 64 65 1 64 70 1 65 71 1 66 69 1 67 71 1 68 70 1 68 72 1 69 70 1 71 72 1', '72 79 H 21.06 -12.26 H 25.94 -8.07 H 23.58 -8.58 H 22.33 -9.99 C 19.88 -17.50 C 13.83 -22.43 C 6.54 -19.71 C 19.83 -4.78 C 25.68 -4.67 C 10.19 -16.18 C 15.03 -16.13 C 12.63 -17.56 C 21.06 -8.21 C 24.88 -6.05 O 22.25 -4.72 O 26.02 -5.37 O 28.00 -5.37 O 7.77 -17.61 O 10.23 -21.78 O 24.88 -10.32 C 24.82 -0.44 C 23.58 -1.14 C 26.02 -1.14 C 23.58 -2.55 C 26.02 -2.55 C 18.55 -9.66 C 22.33 -11.85 C 19.77 -8.93 C 27.03 -8.21 C 23.58 -11.16 C 26.18 -9.35 C 18.66 -14.02 C 16.27 -19.65 C 19.77 -11.89 O 19.88 -16.07 O 15.06 -21.73 O 7.77 -20.40 O 21.06 -6.86 O 23.58 -5.37 O 16.21 -14.02 O 15.03 -17.56 O 17.41 -11.89 O 11.41 -18.29 O 17.47 -17.50 O 12.63 -20.40 C 21.06 -5.45 C 24.82 -4.67 C 24.82 -3.25 C 26.63 -5.68 C 10.19 -17.61 C 16.21 -15.42 C 13.83 -18.29 C 18.55 -11.16 C 17.41 -13.31 C 16.27 -18.21 C 8.98 -18.29 C 10.23 -20.40 C 18.66 -15.42 C 15.06 -20.33 C 11.41 -19.71 C 8.98 -19.71 C 17.47 -16.13 C 13.83 -19.65 C 22.33 -7.50 C 23.58 -6.77 C 21.06 -11.16 C 26.18 -7.04 C 23.58 -9.66 C 21.06 -9.66 C 22.33 -8.93 C 24.88 -7.50 C 24.88 -8.93 66 1 -2 67 2 -2 68 3 -1 70 4 -2 5 35 1 6 36 1 7 37 1 8 46 1 9 49 1 50 10 -1 51 11 -1 52 12 -1 69 13 -1 71 14 -1 15 46 2 16 47 2 49 17 -1 56 18 -2 57 19 -2 72 20 -1 21 22 1 21 23 2 22 24 2 23 25 1 24 48 1 25 48 2 26 28 1 26 53 1 27 30 1 27 66 1 28 69 1 29 31 1 29 67 1 30 68 1 31 72 1 32 54 1 32 58 1 33 55 1 33 59 1 34 53 1 34 66 1 58 35 -2 59 36 -1 61 37 -2 38 46 1 64 38 -2 39 47 1 65 39 -1 40 51 1 40 54 1 41 52 1 41 55 1 53 42 -1 54 42 -1 43 50 1 43 60 1 55 44 -1 62 44 -2 60 45 -1 63 45 -2 47 48 1 49 67 1 50 56 1 51 62 1 52 63 1 56 61 1 57 60 1 57 61 1 58 62 1 59 63 1 64 65 1 64 70 1 65 71 1 66 69 1 67 71 1 68 70 1 68 72 1 69 70 1 71 72 1', '72 79 H 21.06 -12.26 H 25.94 -8.07 H 23.58 -8.58 H 22.33 -9.99 C:57 19.88 -17.50 C:59 13.83 -22.43 C:62 6.54 -19.71 C:21 19.83 -4.78 C:24 25.68 -4.67 C:19 10.19 -16.18 C:19 15.03 -16.13 C:19 12.63 -17.56 C:13 21.06 -8.21 C:13 24.88 -6.05 O 22.25 -4.72 O 26.02 -5.37 O 28.00 -5.37 O 7.77 -17.61 O 10.23 -21.78 O 24.88 -10.32 C:133 24.82 -0.44 C:130 23.58 -1.14 C:130 26.02 -1.14 C:130 23.58 -2.55 C:130 26.02 -2.55 C:31 18.55 -9.66 C:30 22.33 -11.85 C:37 19.77 -8.93 C:27 27.03 -8.21 C:29 23.58 -11.16 C:33 26.18 -9.35 C:38 18.66 -14.02 C:38 16.27 -19.65 C:36 19.77 -11.89 O 19.88 -16.07 O 15.06 -21.73 O 7.77 -20.40 O 21.06 -6.86 O 23.58 -5.37 O 16.21 -14.02 O 15.03 -17.56 O 17.41 -11.89 O 11.41 -18.29 O 17.47 -17.50 O 12.63 -20.40 C:170 21.06 -5.45 C:167 24.82 -4.67 C:131 24.82 -3.25 C:70 26.63 -5.68 C:71 10.19 -17.61 C:69 16.21 -15.42 C:72 13.83 -18.29 C:76 18.55 -11.16 C:96 17.41 -13.31 C:102 16.27 -18.21 C:75 8.98 -18.29 C:73 10.23 -20.40 C:78 18.66 -15.42 C:79 15.06 -20.33 C:102 11.41 -19.71 C:84 8.98 -19.71 C:83 17.47 -16.13 C:84 13.83 -19.65 C:72 22.33 -7.50 C:81 23.58 -6.77 C:45 21.06 -11.16 C:53 26.18 -7.04 C:40 23.58 -9.66 C:38 21.06 -9.66 C:51 22.33 -8.93 C:54 24.88 -7.50 C:84 24.88 -8.93 66 1 -2 67 2 -2 68 3 -1 70 4 -2 5 35 1 6 36 1 7 37 1 8 46 1 9 49 1 50 10 -1 51 11 -1 52 12 -1 69 13 -1 71 14 -1 15 46 2 16 47 2 49 17 -1 56 18 -2 57 19 -2 72 20 -1 21 22 1 21 23 2 22 24 2 23 25 1 24 48 1 25 48 2 26 28 1 26 53 1 27 30 1 27 66 1 28 69 1 29 31 1 29 67 1 30 68 1 31 72 1 32 54 1 32 58 1 33 55 1 33 59 1 34 53 1 34 66 1 58 35 -2 59 36 -1 61 37 -2 38 46 1 64 38 -2 39 47 1 65 39 -1 40 51 1 40 54 1 41 52 1 41 55 1 53 42 -1 54 42 -1 43 50 1 43 60 1 55 44 -1 62 44 -2 60 45 -1 63 45 -2 47 48 1 49 67 1 50 56 1 51 62 1 52 63 1 56 61 1 57 60 1 57 61 1 58 62 1 59 63 1 64 65 1 64 70 1 65 71 1 66 69 1 67 71 1 68 70 1 68 72 1 69 70 1 71 72 1', 'C51H78O17', 962.567, 'P', 'cpb94_611_4', 5010, '', '', '1', 34, NULL, NULL),
(20037, 'Condurangoside B0', '', 'Steroids', 'Pregnanes', 'Withanolides', '[H][C@@:5]49[CH2:6][CH2:7][C@:8]2([H])[C@:9]([H])([C@H:11](O[C:11001](=O)[c:11002]1[cH:11007][cH:11006][cH:11005][cH:11004][cH:11003]1)[C@@H:12](O[C:12001]([CH3:12002])=O)[C@:13]3([CH3:18])[C@@H:17]([C:20]([CH3:21])=O)[CH2:16][CH2:15][C@:14]23O)[C@@:10]4([CH3:19])[CH2:1][CH2:2][C@H:3](O[C@H:101]8[CH2:102][C@H:103](O[CH3:103001])[C@H:104](O[C@H:201]7[CH2:202][C@@H:203](O[CH3:203001])[C@H:204](O[C@@H:301]6O[C@H:305]([CH3:306])[C@@H:304](O[C@@H:401]5O[C@H:405]([CH2:406]O)[C@@H:404](O)[C@H:403](O)[C@H:402]5O)[C@@H:303](O[CH3:303001])[C@H:302]6O)[C@@H:205]([CH3:206])O7)[C@@H:105]([CH3:106])O8)[CH2:4]9', '[H][C@@]49CC[C@]2([H])[C@]([H])([C@H](OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@]3(C)[C@@H](C(C)=O)CC[C@]23O)[C@@]4(C)CC[C@H](O[C@H]8C[C@H](OC)[C@H](O[C@H]7C[C@@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](OC)[C@H]6O)[C@@H](C)O7)[C@@H](C)O8)C9', '[H][C@@:45]49[CH2:30][CH2:29][C@:40]2([H])[C@:51]([H])([C@H:73](O[C:166](=O)[c:131]1[cH:129][cH:130][cH:134][cH:130][cH:129]1)[C@@H:78](O[C:171]([CH3:21])=O)[C@:55]3([CH3:13])[C@@H:58]([C:214]([CH3:32])=O)[CH2:24][CH2:34][C@:84]23O)[C@@:38]4([CH3:12])[CH2:38][CH2:30][C@H:76](O[C@H:96]8[CH2:37][C@H:78](O[CH3:59])[C@H:83](O[C@H:102]7[CH2:38][C@@H:79](O[CH3:57])[C@H:83](O[C@@H:102]6O[C@H:70]([CH3:19])[C@@H:83](O[C@@H:107]5O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:76]5O)[C@@H:83](O[CH3:62])[C@H:73]6O)[C@@H:72]([CH3:19])O7)[C@@H:69]([CH3:18])O8)[CH2:36]9', '82 90 H 21.62 -11.10 H 24.14 -7.43 H 22.90 -8.83 C:103001 20.44 -16.30 C:203001 14.41 -21.26 C:303001 7.14 -18.56 C:12002 25.37 -2.13 C:21 26.24 -3.50 C:106 15.59 -14.97 C:206 13.21 -16.39 C:306 10.78 -15.04 C:19 21.62 -7.06 C:18 25.43 -4.92 O 26.58 -4.24 O 28.54 -4.24 O 22.82 -3.59 O 12.00 -12.89 O 5.93 -12.26 O 8.33 -10.84 O 5.93 -15.06 O 10.82 -20.62 O 25.43 -9.16 C:11005 17.97 -2.30 C:11006 17.97 -3.70 C:11004 19.13 -1.57 C:11007 19.21 -4.38 C:11003 20.36 -2.25 C:406 10.78 -12.21 C:2 19.10 -8.50 C:16 27.57 -7.06 C:6 22.90 -10.69 C:7 24.14 -10.00 C:1 20.33 -7.78 C:15 26.74 -8.20 C:102 19.21 -12.82 C:202 16.83 -18.46 C:4 20.33 -10.73 O 20.44 -14.91 O 15.62 -20.57 O 8.37 -19.26 O 24.14 -4.24 O 21.62 -5.73 O 16.77 -12.86 O 15.59 -16.39 O 17.97 -10.73 O 12.00 -17.13 O 9.58 -14.35 O 18.03 -16.33 O 13.21 -19.22 O 8.37 -16.44 C:12001 25.37 -3.54 C:20 27.18 -4.55 C:11001 21.62 -4.32 C:11002 20.39 -3.65 C:105 16.77 -14.26 C:205 14.41 -17.13 C:305 10.78 -16.44 C:3 19.10 -10.00 C:101 17.97 -12.14 C:201 16.83 -17.05 C:403 7.14 -12.95 C:404 8.37 -12.26 C:402 7.14 -14.35 C:302 10.82 -19.26 C:405 9.58 -12.95 C:103 19.21 -14.22 C:203 15.62 -19.19 C:17 26.74 -5.91 C:301 12.00 -18.56 C:401 8.37 -15.04 C:104 18.03 -14.94 C:204 14.41 -18.56 C:304 9.58 -17.13 C:303 9.58 -18.56 C:11 22.90 -6.36 C:12 24.14 -5.64 C:5 21.62 -10.00 C:8 24.14 -8.50 C:10 21.62 -8.50 C:9 22.90 -7.78 C:13 25.43 -6.36 C:14 25.43 -7.78 77 1 -2 78 2 -1 80 3 -2 4 38 1 5 39 1 6 40 1 7 51 1 8 52 1 55 9 -1 56 10 -1 57 11 -1 79 12 -1 81 13 -1 14 51 2 15 52 2 16 53 2 17 28 1 61 18 -1 62 19 -2 63 20 -2 64 21 -2 82 22 -1 23 24 1 23 25 2 24 26 2 25 27 1 26 54 1 27 54 2 65 28 -1 29 33 1 29 58 1 30 34 1 30 68 1 31 32 1 31 77 1 32 78 1 33 79 1 34 82 1 35 59 1 35 66 1 36 60 1 36 67 1 37 58 1 37 77 1 66 38 -2 67 39 -1 74 40 -2 41 51 1 76 41 -1 42 53 1 75 42 -2 43 55 1 43 59 1 44 56 1 44 60 1 58 45 -1 59 45 -1 46 57 1 46 69 1 47 65 1 47 70 1 60 48 -1 71 48 -2 69 49 -1 72 49 -2 70 50 -1 73 50 -2 68 52 -1 53 54 1 55 71 1 56 72 1 57 73 1 61 62 1 61 63 1 62 65 1 63 70 1 64 69 1 64 74 1 66 71 1 67 72 1 68 81 1 73 74 1 75 76 1 75 80 1 76 81 1 77 79 1 78 80 1 78 82 1 79 80 1 81 82 1', '82 90 H 21.62 -11.10 H 24.14 -7.43 H 22.90 -8.83 C 20.44 -16.30 C 14.41 -21.26 C 7.14 -18.56 C 25.37 -2.13 C 26.24 -3.50 C 15.59 -14.97 C 13.21 -16.39 C 10.78 -15.04 C 21.62 -7.06 C 25.43 -4.92 O 26.58 -4.24 O 28.54 -4.24 O 22.82 -3.59 O 12.00 -12.89 O 5.93 -12.26 O 8.33 -10.84 O 5.93 -15.06 O 10.82 -20.62 O 25.43 -9.16 C 17.97 -2.30 C 17.97 -3.70 C 19.13 -1.57 C 19.21 -4.38 C 20.36 -2.25 C 10.78 -12.21 C 19.10 -8.50 C 27.57 -7.06 C 22.90 -10.69 C 24.14 -10.00 C 20.33 -7.78 C 26.74 -8.20 C 19.21 -12.82 C 16.83 -18.46 C 20.33 -10.73 O 20.44 -14.91 O 15.62 -20.57 O 8.37 -19.26 O 24.14 -4.24 O 21.62 -5.73 O 16.77 -12.86 O 15.59 -16.39 O 17.97 -10.73 O 12.00 -17.13 O 9.58 -14.35 O 18.03 -16.33 O 13.21 -19.22 O 8.37 -16.44 C 25.37 -3.54 C 27.18 -4.55 C 21.62 -4.32 C 20.39 -3.65 C 16.77 -14.26 C 14.41 -17.13 C 10.78 -16.44 C 19.10 -10.00 C 17.97 -12.14 C 16.83 -17.05 C 7.14 -12.95 C 8.37 -12.26 C 7.14 -14.35 C 10.82 -19.26 C 9.58 -12.95 C 19.21 -14.22 C 15.62 -19.19 C 26.74 -5.91 C 12.00 -18.56 C 8.37 -15.04 C 18.03 -14.94 C 14.41 -18.56 C 9.58 -17.13 C 9.58 -18.56 C 22.90 -6.36 C 24.14 -5.64 C 21.62 -10.00 C 24.14 -8.50 C 21.62 -8.50 C 22.90 -7.78 C 25.43 -6.36 C 25.43 -7.78 77 1 -2 78 2 -1 80 3 -2 4 38 1 5 39 1 6 40 1 7 51 1 8 52 1 55 9 -1 56 10 -1 57 11 -1 79 12 -1 81 13 -1 14 51 2 15 52 2 16 53 2 17 28 1 61 18 -1 62 19 -2 63 20 -2 64 21 -2 82 22 -1 23 24 1 23 25 2 24 26 2 25 27 1 26 54 1 27 54 2 65 28 -1 29 33 1 29 58 1 30 34 1 30 68 1 31 32 1 31 77 1 32 78 1 33 79 1 34 82 1 35 59 1 35 66 1 36 60 1 36 67 1 37 58 1 37 77 1 66 38 -2 67 39 -1 74 40 -2 41 51 1 76 41 -1 42 53 1 75 42 -2 43 55 1 43 59 1 44 56 1 44 60 1 58 45 -1 59 45 -1 46 57 1 46 69 1 47 65 1 47 70 1 60 48 -1 71 48 -2 69 49 -1 72 49 -2 70 50 -1 73 50 -2 68 52 -1 53 54 1 55 71 1 56 72 1 57 73 1 61 62 1 61 63 1 62 65 1 63 70 1 64 69 1 64 74 1 66 71 1 67 72 1 68 81 1 73 74 1 75 76 1 75 80 1 76 81 1 77 79 1 78 80 1 78 82 1 79 80 1 81 82 1', '82 90 H 21.62 -11.10 H 24.14 -7.43 H 22.90 -8.83 C:59 20.44 -16.30 C:57 14.41 -21.26 C:62 7.14 -18.56 C:21 25.37 -2.13 C:32 26.24 -3.50 C:18 15.59 -14.97 C:19 13.21 -16.39 C:19 10.78 -15.04 C:12 21.62 -7.06 C:13 25.43 -4.92 O 26.58 -4.24 O 28.54 -4.24 O 22.82 -3.59 O 12.00 -12.89 O 5.93 -12.26 O 8.33 -10.84 O 5.93 -15.06 O 10.82 -20.62 O 25.43 -9.16 C:134 17.97 -2.30 C:130 17.97 -3.70 C:130 19.13 -1.57 C:129 19.21 -4.38 C:129 20.36 -2.25 C:63 10.78 -12.21 C:30 19.10 -8.50 C:24 27.57 -7.06 C:30 22.90 -10.69 C:29 24.14 -10.00 C:38 20.33 -7.78 C:34 26.74 -8.20 C:37 19.21 -12.82 C:38 16.83 -18.46 C:36 20.33 -10.73 O 20.44 -14.91 O 15.62 -20.57 O 8.37 -19.26 O 24.14 -4.24 O 21.62 -5.73 O 16.77 -12.86 O 15.59 -16.39 O 17.97 -10.73 O 12.00 -17.13 O 9.58 -14.35 O 18.03 -16.33 O 13.21 -19.22 O 8.37 -16.44 C:171 25.37 -3.54 C:214 27.18 -4.55 C:166 21.62 -4.32 C:131 20.39 -3.65 C:69 16.77 -14.26 C:72 14.41 -17.13 C:70 10.78 -16.44 C:76 19.10 -10.00 C:96 17.97 -12.14 C:102 16.83 -17.05 C:78 7.14 -12.95 C:72 8.37 -12.26 C:76 7.14 -14.35 C:73 10.82 -19.26 C:78 9.58 -12.95 C:78 19.21 -14.22 C:79 15.62 -19.19 C:58 26.74 -5.91 C:102 12.00 -18.56 C:107 8.37 -15.04 C:83 18.03 -14.94 C:83 14.41 -18.56 C:83 9.58 -17.13 C:83 9.58 -18.56 C:73 22.90 -6.36 C:78 24.14 -5.64 C:45 21.62 -10.00 C:40 24.14 -8.50 C:38 21.62 -8.50 C:51 22.90 -7.78 C:55 25.43 -6.36 C:84 25.43 -7.78 77 1 -2 78 2 -1 80 3 -2 4 38 1 5 39 1 6 40 1 7 51 1 8 52 1 55 9 -1 56 10 -1 57 11 -1 79 12 -1 81 13 -1 14 51 2 15 52 2 16 53 2 17 28 1 61 18 -1 62 19 -2 63 20 -2 64 21 -2 82 22 -1 23 24 1 23 25 2 24 26 2 25 27 1 26 54 1 27 54 2 65 28 -1 29 33 1 29 58 1 30 34 1 30 68 1 31 32 1 31 77 1 32 78 1 33 79 1 34 82 1 35 59 1 35 66 1 36 60 1 36 67 1 37 58 1 37 77 1 66 38 -2 67 39 -1 74 40 -2 41 51 1 76 41 -1 42 53 1 75 42 -2 43 55 1 43 59 1 44 56 1 44 60 1 58 45 -1 59 45 -1 46 57 1 46 69 1 47 65 1 47 70 1 60 48 -1 71 48 -2 69 49 -1 72 49 -2 70 50 -1 73 50 -2 68 52 -1 53 54 1 55 71 1 56 72 1 57 73 1 61 62 1 61 63 1 62 65 1 63 70 1 64 69 1 64 74 1 66 71 1 67 72 1 68 81 1 73 74 1 75 76 1 75 80 1 76 81 1 77 79 1 78 80 1 78 82 1 79 80 1 81 82 1', 'C57H86O22', 1122.62, 'P', 'cpb94_611_5', 5010, '', '', '1', 34, NULL, NULL),
(20038, 'Condurangoside C0', '', 'Steroids', 'Pregnanes', 'Withanolides', '[H][C@@:5]49[CH2:6][CH2:7][C@:8]2([H])[C@:9]([H])([C@H:11](O[C:11001]([CH3:11002])=O)[C@@H:12](O[C:12001](=O)[c:12002]1[cH:12003][cH:12004][cH:12005][cH:12006][cH:12007]1)[C@:13]3([CH3:18])[C@@:17]([H])([C@@H:20]([CH3:21])O)[CH2:16][CH2:15][C@:14]23O)[C@@:10]4([CH3:19])[CH2:1][CH2:2][C@H:3](O[C@H:101]8[CH2:102][C@H:103](O[CH3:103001])[C@H:104](O[C@H:201]7[CH2:202][C@@H:203](O[CH3:203001])[C@H:204](O[C@@H:301]6O[C@H:305]([CH3:306])[C@@H:304](O[C@@H:401]5O[C@H:405]([CH2:406]O)[C@@H:404](O)[C@H:403](O)[C@H:402]5O)[C@@H:303](O[CH3:303001])[C@H:302]6O)[C@@H:205]([CH3:206])O7)[C@@H:105]([CH3:106])O8)[CH2:4]9', '[H][C@@]49CC[C@]2([H])[C@]([H])([C@H](OC(C)=O)[C@@H](OC(=O)c1ccccc1)[C@]3(C)[C@@]([H])([C@@H](C)O)CC[C@]23O)[C@@]4(C)CC[C@H](O[C@H]8C[C@H](OC)[C@H](O[C@H]7C[C@@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](OC)[C@H]6O)[C@@H](C)O7)[C@@H](C)O8)C9', '[H][C@@:45]49[CH2:30][CH2:29][C@:40]2([H])[C@:51]([H])([C@H:72](O[C:170]([CH3:21])=O)[C@@H:81](O[C:167](=O)[c:131]1[cH:129][cH:130][cH:133][cH:130][cH:129]1)[C@:54]3([CH3:13])[C@@:53]([H])([C@@H:70]([CH3:24])O)[CH2:27][CH2:33][C@:84]23O)[C@@:38]4([CH3:13])[CH2:37][CH2:31][C@H:76](O[C@H:96]8[CH2:38][C@H:78](O[CH3:59])[C@H:83](O[C@H:102]7[CH2:38][C@@H:79](O[CH3:57])[C@H:84](O[C@@H:102]6O[C@H:70]([CH3:19])[C@@H:83](O[C@@H:107]5O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:76]5O)[C@@H:83](O[CH3:62])[C@H:73]6O)[C@@H:72]([CH3:19])O7)[C@@H:69]([CH3:18])O8)[CH2:36]9', '83 91 H 21.63 -12.27 H 26.50 -8.08 H 24.14 -8.59 H 22.89 -10.00 C:103001 20.45 -17.51 C:203001 14.39 -22.44 C:303001 7.10 -19.73 C:11002 20.40 -4.78 C:21 26.24 -4.67 C:106 15.59 -16.14 C:206 13.19 -17.57 C:306 10.75 -16.18 C:19 21.63 -8.22 C:18 25.44 -6.06 O 22.81 -4.72 O 26.58 -5.37 O 12.03 -14.22 O 28.56 -5.37 O 5.99 -13.38 O 8.42 -12.02 O 5.94 -16.18 O 10.79 -21.80 O 25.44 -10.33 C:12005 25.38 -0.44 C:12004 24.14 -1.14 C:12006 26.58 -1.14 C:12003 24.14 -2.55 C:12007 26.58 -2.55 C:406 10.84 -13.48 C:2 19.11 -9.67 C:6 22.89 -11.86 C:16 27.59 -8.22 C:7 24.14 -11.17 C:1 20.34 -8.94 C:15 26.74 -9.36 C:102 19.22 -14.03 C:202 16.83 -19.67 C:4 20.34 -11.90 O 20.45 -16.08 O 15.62 -21.75 O 8.33 -20.42 O 21.63 -6.87 O 24.14 -5.37 O 16.77 -14.03 O 15.59 -17.57 O 11.97 -18.30 O 17.97 -11.90 O 18.03 -17.51 O 9.58 -15.54 O 13.19 -20.42 O 8.33 -17.62 C:11001 21.63 -5.45 C:12001 25.38 -4.67 C:12002 25.38 -3.25 C:20 27.19 -5.69 C:105 16.77 -15.43 C:205 14.39 -18.30 C:305 10.75 -17.62 C:3 19.11 -11.17 C:101 17.97 -13.32 C:201 16.83 -18.22 C:403 7.16 -14.10 C:404 8.42 -13.42 C:402 7.16 -15.50 C:302 10.79 -20.42 C:405 9.58 -14.15 C:103 19.22 -15.43 C:203 15.62 -20.35 C:301 11.97 -19.73 C:401 8.36 -16.22 C:104 18.03 -16.14 C:204 14.39 -19.67 C:304 9.54 -18.30 C:303 9.54 -19.73 C:11 22.89 -7.51 C:12 24.14 -6.78 C:5 21.63 -11.17 C:17 26.74 -7.05 C:8 24.14 -9.67 C:10 21.63 -9.67 C:9 22.89 -8.94 C:13 25.44 -7.51 C:14 25.44 -8.94 77 1 -2 78 2 -2 79 3 -1 81 4 -2 5 39 1 6 40 1 7 41 1 8 52 1 9 55 1 56 10 -1 57 11 -1 58 12 -1 80 13 -1 82 14 -1 15 52 2 16 53 2 17 29 1 55 18 -1 62 19 -1 63 20 -2 64 21 -2 65 22 -2 83 23 -1 24 25 1 24 26 2 25 27 2 26 28 1 27 54 1 28 54 2 66 29 -1 30 34 1 30 59 1 31 33 1 31 77 1 32 35 1 32 78 1 33 79 1 34 80 1 35 83 1 36 60 1 36 67 1 37 61 1 37 68 1 38 59 1 38 77 1 67 39 -2 68 40 -1 74 41 -2 42 52 1 75 42 -2 43 53 1 76 43 -1 44 56 1 44 60 1 45 57 1 45 61 1 46 58 1 46 69 1 59 47 -1 60 47 -1 61 48 -1 71 48 -2 49 66 1 49 70 1 69 50 -1 72 50 -2 70 51 -1 73 51 -2 53 54 1 55 78 1 56 71 1 57 72 1 58 73 1 62 63 1 62 64 1 63 66 1 64 70 1 65 69 1 65 74 1 67 71 1 68 72 1 73 74 1 75 76 1 75 81 1 76 82 1 77 80 1 78 82 1 79 81 1 79 83 1 80 81 1 82 83 1', '83 91 H 21.63 -12.27 H 26.50 -8.08 H 24.14 -8.59 H 22.89 -10.00 C 20.45 -17.51 C 14.39 -22.44 C 7.10 -19.73 C 20.40 -4.78 C 26.24 -4.67 C 15.59 -16.14 C 13.19 -17.57 C 10.75 -16.18 C 21.63 -8.22 C 25.44 -6.06 O 22.81 -4.72 O 26.58 -5.37 O 12.03 -14.22 O 28.56 -5.37 O 5.99 -13.38 O 8.42 -12.02 O 5.94 -16.18 O 10.79 -21.80 O 25.44 -10.33 C 25.38 -0.44 C 24.14 -1.14 C 26.58 -1.14 C 24.14 -2.55 C 26.58 -2.55 C 10.84 -13.48 C 19.11 -9.67 C 22.89 -11.86 C 27.59 -8.22 C 24.14 -11.17 C 20.34 -8.94 C 26.74 -9.36 C 19.22 -14.03 C 16.83 -19.67 C 20.34 -11.90 O 20.45 -16.08 O 15.62 -21.75 O 8.33 -20.42 O 21.63 -6.87 O 24.14 -5.37 O 16.77 -14.03 O 15.59 -17.57 O 11.97 -18.30 O 17.97 -11.90 O 18.03 -17.51 O 9.58 -15.54 O 13.19 -20.42 O 8.33 -17.62 C 21.63 -5.45 C 25.38 -4.67 C 25.38 -3.25 C 27.19 -5.69 C 16.77 -15.43 C 14.39 -18.30 C 10.75 -17.62 C 19.11 -11.17 C 17.97 -13.32 C 16.83 -18.22 C 7.16 -14.10 C 8.42 -13.42 C 7.16 -15.50 C 10.79 -20.42 C 9.58 -14.15 C 19.22 -15.43 C 15.62 -20.35 C 11.97 -19.73 C 8.36 -16.22 C 18.03 -16.14 C 14.39 -19.67 C 9.54 -18.30 C 9.54 -19.73 C 22.89 -7.51 C 24.14 -6.78 C 21.63 -11.17 C 26.74 -7.05 C 24.14 -9.67 C 21.63 -9.67 C 22.89 -8.94 C 25.44 -7.51 C 25.44 -8.94 77 1 -2 78 2 -2 79 3 -1 81 4 -2 5 39 1 6 40 1 7 41 1 8 52 1 9 55 1 56 10 -1 57 11 -1 58 12 -1 80 13 -1 82 14 -1 15 52 2 16 53 2 17 29 1 55 18 -1 62 19 -1 63 20 -2 64 21 -2 65 22 -2 83 23 -1 24 25 1 24 26 2 25 27 2 26 28 1 27 54 1 28 54 2 66 29 -1 30 34 1 30 59 1 31 33 1 31 77 1 32 35 1 32 78 1 33 79 1 34 80 1 35 83 1 36 60 1 36 67 1 37 61 1 37 68 1 38 59 1 38 77 1 67 39 -2 68 40 -1 74 41 -2 42 52 1 75 42 -2 43 53 1 76 43 -1 44 56 1 44 60 1 45 57 1 45 61 1 46 58 1 46 69 1 59 47 -1 60 47 -1 61 48 -1 71 48 -2 49 66 1 49 70 1 69 50 -1 72 50 -2 70 51 -1 73 51 -2 53 54 1 55 78 1 56 71 1 57 72 1 58 73 1 62 63 1 62 64 1 63 66 1 64 70 1 65 69 1 65 74 1 67 71 1 68 72 1 73 74 1 75 76 1 75 81 1 76 82 1 77 80 1 78 82 1 79 81 1 79 83 1 80 81 1 82 83 1', '83 91 H 21.63 -12.27 H 26.50 -8.08 H 24.14 -8.59 H 22.89 -10.00 C:59 20.45 -17.51 C:57 14.39 -22.44 C:62 7.10 -19.73 C:21 20.40 -4.78 C:24 26.24 -4.67 C:18 15.59 -16.14 C:19 13.19 -17.57 C:19 10.75 -16.18 C:13 21.63 -8.22 C:13 25.44 -6.06 O 22.81 -4.72 O 26.58 -5.37 O 12.03 -14.22 O 28.56 -5.37 O 5.99 -13.38 O 8.42 -12.02 O 5.94 -16.18 O 10.79 -21.80 O 25.44 -10.33 C:133 25.38 -0.44 C:130 24.14 -1.14 C:130 26.58 -1.14 C:129 24.14 -2.55 C:129 26.58 -2.55 C:63 10.84 -13.48 C:31 19.11 -9.67 C:30 22.89 -11.86 C:27 27.59 -8.22 C:29 24.14 -11.17 C:37 20.34 -8.94 C:33 26.74 -9.36 C:38 19.22 -14.03 C:38 16.83 -19.67 C:36 20.34 -11.90 O 20.45 -16.08 O 15.62 -21.75 O 8.33 -20.42 O 21.63 -6.87 O 24.14 -5.37 O 16.77 -14.03 O 15.59 -17.57 O 11.97 -18.30 O 17.97 -11.90 O 18.03 -17.51 O 9.58 -15.54 O 13.19 -20.42 O 8.33 -17.62 C:170 21.63 -5.45 C:167 25.38 -4.67 C:131 25.38 -3.25 C:70 27.19 -5.69 C:69 16.77 -15.43 C:72 14.39 -18.30 C:70 10.75 -17.62 C:76 19.11 -11.17 C:96 17.97 -13.32 C:102 16.83 -18.22 C:78 7.16 -14.10 C:72 8.42 -13.42 C:76 7.16 -15.50 C:73 10.79 -20.42 C:78 9.58 -14.15 C:78 19.22 -15.43 C:79 15.62 -20.35 C:102 11.97 -19.73 C:107 8.36 -16.22 C:83 18.03 -16.14 C:84 14.39 -19.67 C:83 9.54 -18.30 C:83 9.54 -19.73 C:72 22.89 -7.51 C:81 24.14 -6.78 C:45 21.63 -11.17 C:53 26.74 -7.05 C:40 24.14 -9.67 C:38 21.63 -9.67 C:51 22.89 -8.94 C:54 25.44 -7.51 C:84 25.44 -8.94 77 1 -2 78 2 -2 79 3 -1 81 4 -2 5 39 1 6 40 1 7 41 1 8 52 1 9 55 1 56 10 -1 57 11 -1 58 12 -1 80 13 -1 82 14 -1 15 52 2 16 53 2 17 29 1 55 18 -1 62 19 -1 63 20 -2 64 21 -2 65 22 -2 83 23 -1 24 25 1 24 26 2 25 27 2 26 28 1 27 54 1 28 54 2 66 29 -1 30 34 1 30 59 1 31 33 1 31 77 1 32 35 1 32 78 1 33 79 1 34 80 1 35 83 1 36 60 1 36 67 1 37 61 1 37 68 1 38 59 1 38 77 1 67 39 -2 68 40 -1 74 41 -2 42 52 1 75 42 -2 43 53 1 76 43 -1 44 56 1 44 60 1 45 57 1 45 61 1 46 58 1 46 69 1 59 47 -1 60 47 -1 61 48 -1 71 48 -2 49 66 1 49 70 1 69 50 -1 72 50 -2 70 51 -1 73 51 -2 53 54 1 55 78 1 56 71 1 57 72 1 58 73 1 62 63 1 62 64 1 63 66 1 64 70 1 65 69 1 65 74 1 67 71 1 68 72 1 73 74 1 75 76 1 75 81 1 76 82 1 77 80 1 78 82 1 79 81 1 79 83 1 80 81 1 82 83 1', 'C57H88O22', 1124.63, 'P', 'cpb94_611_6', 5010, '', '', '1', 34, NULL, NULL),
(20039, 'Condurangoside D01', '', 'Steroids', 'Pregnanes', 'Withanolides', '[H][C@:17]1([C:20]([CH3:21])=O)[CH2:16][CH2:15][C@@:14]9(O)[C@:13]1([CH3:18])[C@H:12](O)[C@@H:11](O)[C@:9]8([H])[C@@:10]7([CH3:19])[CH2:1][CH2:2][C@H:3](O[C@H:101]6[CH2:102][C@H:103](O[CH3:103001])[C@H:104](O[C@H:201]5[CH2:202][C@H:203](O[CH3:203001])[C@H:204](O[C@H:301]4[CH2:302][C@@H:303](O[CH3:303001])[C@H:304](O[C@@H:401]3O[C@H:405]([CH3:406])[C@@H:404](O[C@@H:501]2O[C@H:505]([CH2:506]O)[C@@H:504](O)[C@H:503](O)[C@H:502]2O)[C@@H:403](O[CH3:403001])[C@H:402]3O)[C@@H:305]([CH3:306])O4)[C@@H:205]([CH3:206])O5)[C@@H:105]([CH3:106])O6)[CH2:4][C:5]7=[CH:6][CH2:7][C@:8]89O', '[H][C@]1(C(C)=O)CC[C@@]9(O)[C@]1(C)[C@H](O)[C@@H](O)[C@]8([H])[C@@]7(C)CC[C@H](O[C@H]6C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@H]4C[C@@H](OC)[C@H](O[C@@H]3O[C@H](C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@H]3O)[C@@H](C)O4)[C@@H](C)O5)[C@@H](C)O6)CC7=CC[C@]89O', '[H][C@:60]1([C:216]([CH3:32])=O)[CH2:25][CH2:36][C@@:86]9(O)[C@:56]1([CH3:13])[C@H:79](O)[C@@H:72](O)[C@:51]8([H])[C@@:40]7([CH3:18])[CH2:40][CH2:30][C@H:78](O[C@H:96]6[CH2:37][C@H:78](O[CH3:59])[C@H:83](O[C@H:100]5[CH2:37][C@H:78](O[CH3:59])[C@H:83](O[C@H:102]4[CH2:38][C@@H:79](O[CH3:57])[C@H:83](O[C@@H:102]3O[C@H:70]([CH3:19])[C@@H:83](O[C@@H:107]2O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:76]2O)[C@@H:83](O[CH3:62])[C@H:73]3O)[C@@H:72]([CH3:19])O4)[C@@H:69]([CH3:19])O5)[C@@H:69]([CH3:18])O6)[CH2:41][C:141]7=[CH:119][CH2:37][C@:76]89O', '81 89 H 27.07 -5.96 H 23.48 -7.87 C:103001 21.05 -15.35 C:203001 15.04 -20.25 C:303001 7.82 -17.55 C:403001 5.43 -11.98 C:21 26.81 -2.57 C:106 16.23 -13.99 C:206 13.86 -15.41 C:306 11.43 -14.03 C:406 11.52 -11.34 C:19 22.22 -6.10 C:18 26.01 -3.96 O 29.12 -3.27 O 13.94 -11.22 O 11.52 -5.65 O 13.94 -7.03 O 9.06 -7.07 O 6.66 -14.03 O 22.22 -4.76 O 24.72 -3.27 O 24.72 -6.15 O 26.01 -8.20 C:6 23.48 -9.73 C:506 13.94 -9.82 C:2 19.72 -7.54 C:7 24.72 -9.03 C:1 20.94 -6.81 C:16 28.15 -6.10 C:15 27.31 -7.23 C:4 20.94 -9.77 C:102 19.83 -11.89 C:202 17.46 -17.49 C:302 11.47 -18.25 O 21.05 -13.93 O 16.26 -19.56 O 9.03 -18.25 O 6.66 -11.27 O 17.40 -11.89 O 16.23 -15.41 O 12.64 -16.14 O 18.58 -9.77 O 10.27 -13.39 O 18.64 -15.35 O 13.86 -18.25 O 11.52 -9.85 O 9.03 -15.46 O 9.12 -9.87 C:20 27.76 -3.59 C:5 22.22 -9.03 C:105 17.40 -13.28 C:205 15.04 -16.14 C:305 11.43 -15.46 C:405 10.27 -12.01 C:3 19.72 -9.03 C:503 11.52 -7.05 C:504 12.74 -7.74 C:502 10.32 -7.76 C:402 7.88 -13.35 C:101 18.58 -11.18 C:201 17.46 -16.06 C:301 12.64 -17.55 C:11 23.48 -5.40 C:12 24.72 -4.67 C:505 12.74 -9.14 C:103 19.83 -13.28 C:203 16.26 -18.18 C:303 10.23 -17.55 C:401 9.06 -14.07 C:501 10.32 -9.16 C:104 18.64 -13.99 C:204 15.04 -17.49 C:304 10.23 -16.14 C:404 9.12 -11.27 C:403 7.88 -11.98 C:17 27.31 -4.94 C:10 22.22 -7.54 C:9 23.48 -6.81 C:13 26.01 -5.40 C:8 24.72 -7.54 C:14 26.01 -6.81 76 1 -2 78 2 -2 3 35 1 4 36 1 5 37 1 6 38 1 7 49 1 51 8 -1 52 9 -1 53 10 -1 54 11 -1 77 12 -1 79 13 -1 14 49 2 15 25 1 56 16 -1 57 17 -2 58 18 -2 59 19 -2 63 20 -2 64 21 -1 80 22 -1 81 23 -1 24 27 1 24 50 2 65 25 -1 26 28 1 26 55 1 27 80 1 28 77 1 29 30 1 29 76 1 30 81 1 31 50 1 31 55 1 32 60 1 32 66 1 33 61 1 33 67 1 34 62 1 34 68 1 66 35 -2 67 36 -2 68 37 -1 75 38 -2 39 51 1 39 60 1 40 52 1 40 61 1 41 53 1 41 62 1 55 42 -1 60 42 -1 43 54 1 43 69 1 61 44 -1 71 44 -2 62 45 -1 72 45 -2 46 65 1 46 70 1 69 47 -1 73 47 -2 70 48 -1 74 48 -2 49 76 1 50 77 1 51 71 1 52 72 1 53 73 1 54 74 1 56 57 1 56 58 1 57 65 1 58 70 1 59 69 1 59 75 1 63 64 1 63 78 1 64 79 1 66 71 1 67 72 1 68 73 1 74 75 1 76 79 1 77 78 1 78 80 1 79 81 1 80 81 1', '81 89 H 27.07 -5.96 H 23.48 -7.87 C 21.05 -15.35 C 15.04 -20.25 C 7.82 -17.55 C 5.43 -11.98 C 26.81 -2.57 C 16.23 -13.99 C 13.86 -15.41 C 11.43 -14.03 C 11.52 -11.34 C 22.22 -6.10 C 26.01 -3.96 O 29.12 -3.27 O 13.94 -11.22 O 11.52 -5.65 O 13.94 -7.03 O 9.06 -7.07 O 6.66 -14.03 O 22.22 -4.76 O 24.72 -3.27 O 24.72 -6.15 O 26.01 -8.20 C 23.48 -9.73 C 13.94 -9.82 C 19.72 -7.54 C 24.72 -9.03 C 20.94 -6.81 C 28.15 -6.10 C 27.31 -7.23 C 20.94 -9.77 C 19.83 -11.89 C 17.46 -17.49 C 11.47 -18.25 O 21.05 -13.93 O 16.26 -19.56 O 9.03 -18.25 O 6.66 -11.27 O 17.40 -11.89 O 16.23 -15.41 O 12.64 -16.14 O 18.58 -9.77 O 10.27 -13.39 O 18.64 -15.35 O 13.86 -18.25 O 11.52 -9.85 O 9.03 -15.46 O 9.12 -9.87 C 27.76 -3.59 C 22.22 -9.03 C 17.40 -13.28 C 15.04 -16.14 C 11.43 -15.46 C 10.27 -12.01 C 19.72 -9.03 C 11.52 -7.05 C 12.74 -7.74 C 10.32 -7.76 C 7.88 -13.35 C 18.58 -11.18 C 17.46 -16.06 C 12.64 -17.55 C 23.48 -5.40 C 24.72 -4.67 C 12.74 -9.14 C 19.83 -13.28 C 16.26 -18.18 C 10.23 -17.55 C 9.06 -14.07 C 10.32 -9.16 C 18.64 -13.99 C 15.04 -17.49 C 10.23 -16.14 C 9.12 -11.27 C 7.88 -11.98 C 27.31 -4.94 C 22.22 -7.54 C 23.48 -6.81 C 26.01 -5.40 C 24.72 -7.54 C 26.01 -6.81 76 1 -2 78 2 -2 3 35 1 4 36 1 5 37 1 6 38 1 7 49 1 51 8 -1 52 9 -1 53 10 -1 54 11 -1 77 12 -1 79 13 -1 14 49 2 15 25 1 56 16 -1 57 17 -2 58 18 -2 59 19 -2 63 20 -2 64 21 -1 80 22 -1 81 23 -1 24 27 1 24 50 2 65 25 -1 26 28 1 26 55 1 27 80 1 28 77 1 29 30 1 29 76 1 30 81 1 31 50 1 31 55 1 32 60 1 32 66 1 33 61 1 33 67 1 34 62 1 34 68 1 66 35 -2 67 36 -2 68 37 -1 75 38 -2 39 51 1 39 60 1 40 52 1 40 61 1 41 53 1 41 62 1 55 42 -1 60 42 -1 43 54 1 43 69 1 61 44 -1 71 44 -2 62 45 -1 72 45 -2 46 65 1 46 70 1 69 47 -1 73 47 -2 70 48 -1 74 48 -2 49 76 1 50 77 1 51 71 1 52 72 1 53 73 1 54 74 1 56 57 1 56 58 1 57 65 1 58 70 1 59 69 1 59 75 1 63 64 1 63 78 1 64 79 1 66 71 1 67 72 1 68 73 1 74 75 1 76 79 1 77 78 1 78 80 1 79 81 1 80 81 1', '81 89 H 27.07 -5.96 H 23.48 -7.87 C:59 21.05 -15.35 C:59 15.04 -20.25 C:57 7.82 -17.55 C:62 5.43 -11.98 C:32 26.81 -2.57 C:18 16.23 -13.99 C:19 13.86 -15.41 C:19 11.43 -14.03 C:19 11.52 -11.34 C:18 22.22 -6.10 C:13 26.01 -3.96 O 29.12 -3.27 O 13.94 -11.22 O 11.52 -5.65 O 13.94 -7.03 O 9.06 -7.07 O 6.66 -14.03 O 22.22 -4.76 O 24.72 -3.27 O 24.72 -6.15 O 26.01 -8.20 C:119 23.48 -9.73 C:63 13.94 -9.82 C:30 19.72 -7.54 C:37 24.72 -9.03 C:40 20.94 -6.81 C:25 28.15 -6.10 C:36 27.31 -7.23 C:41 20.94 -9.77 C:37 19.83 -11.89 C:37 17.46 -17.49 C:38 11.47 -18.25 O 21.05 -13.93 O 16.26 -19.56 O 9.03 -18.25 O 6.66 -11.27 O 17.40 -11.89 O 16.23 -15.41 O 12.64 -16.14 O 18.58 -9.77 O 10.27 -13.39 O 18.64 -15.35 O 13.86 -18.25 O 11.52 -9.85 O 9.03 -15.46 O 9.12 -9.87 C:216 27.76 -3.59 C:141 22.22 -9.03 C:69 17.40 -13.28 C:69 15.04 -16.14 C:72 11.43 -15.46 C:70 10.27 -12.01 C:78 19.72 -9.03 C:78 11.52 -7.05 C:72 12.74 -7.74 C:76 10.32 -7.76 C:73 7.88 -13.35 C:96 18.58 -11.18 C:100 17.46 -16.06 C:102 12.64 -17.55 C:72 23.48 -5.40 C:79 24.72 -4.67 C:78 12.74 -9.14 C:78 19.83 -13.28 C:78 16.26 -18.18 C:79 10.23 -17.55 C:102 9.06 -14.07 C:107 10.32 -9.16 C:83 18.64 -13.99 C:83 15.04 -17.49 C:83 10.23 -16.14 C:83 9.12 -11.27 C:83 7.88 -11.98 C:60 27.31 -4.94 C:40 22.22 -7.54 C:51 23.48 -6.81 C:56 26.01 -5.40 C:76 24.72 -7.54 C:86 26.01 -6.81 76 1 -2 78 2 -2 3 35 1 4 36 1 5 37 1 6 38 1 7 49 1 51 8 -1 52 9 -1 53 10 -1 54 11 -1 77 12 -1 79 13 -1 14 49 2 15 25 1 56 16 -1 57 17 -2 58 18 -2 59 19 -2 63 20 -2 64 21 -1 80 22 -1 81 23 -1 24 27 1 24 50 2 65 25 -1 26 28 1 26 55 1 27 80 1 28 77 1 29 30 1 29 76 1 30 81 1 31 50 1 31 55 1 32 60 1 32 66 1 33 61 1 33 67 1 34 62 1 34 68 1 66 35 -2 67 36 -2 68 37 -1 75 38 -2 39 51 1 39 60 1 40 52 1 40 61 1 41 53 1 41 62 1 55 42 -1 60 42 -1 43 54 1 43 69 1 61 44 -1 71 44 -2 62 45 -1 72 45 -2 46 65 1 46 70 1 69 47 -1 73 47 -2 70 48 -1 74 48 -2 49 76 1 50 77 1 51 71 1 52 72 1 53 73 1 54 74 1 56 57 1 56 58 1 57 65 1 58 70 1 59 69 1 59 75 1 63 64 1 63 78 1 64 79 1 66 71 1 67 72 1 68 73 1 74 75 1 76 79 1 77 78 1 78 80 1 79 81 1 80 81 1', 'C55H90O24', 1134.59, 'P', 'cpb94_611_11', 5010, '', '', '1', 34, 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
(20040, 'Plocoside A', '', 'Steroids', 'Pregnanes', 'Withanolides', '[H][C@:17]6([C@@H:20]([CH3:21])O[C@@H:101]1O[C@H:105]([CH3:106])[C@H:104](O)[C@H:103](O[CH3:103001])[C@H:102]1O[C@@H:201]3O[C@H:205]([CH2:206]O[C@@H:301]2O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]2O)[C@@H:204](O)[C@H:203](O)[C@H:202]3O)[CH2:16][CH2:15][C@@:14]7([H])[C@:8]5([H])[CH2:7][CH:6]=[C:5]4[CH2:4][C@@H:3](O)[CH2:2][CH2:1][C@:10]4([CH3:19])[C@@:9]5([H])[CH2:11][CH2:12][C@:13]67[CH3:18]', '[H][C@]6([C@@H](C)O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1O[C@@H]3O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]7([H])[C@]5([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]5([H])CC[C@]67C', '[H][C@:57]6([C@@H:82]([CH3:23])O[C@@H:104]1O[C@H:72]([CH3:18])[C@H:68](O)[C@H:85](O[CH3:57])[C@H:76]1O[C@@H:105]3O[C@H:77]([CH2:70]O[C@@H:105]2O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:76]2O)[C@@H:71](O)[C@H:78](O)[C@H:75]3O)[CH2:25][CH2:27][C@@:58]7([H])[C@:32]5([H])[CH2:32][CH:122]=[C:142]4[CH2:44][C@@H:71](O)[CH2:33][CH2:38][C@:37]4([CH3:20])[C@@:51]5([H])[CH2:21][CH2:39][C@:43]67[CH3:13]', '60 66 H 19.84 -17.46 H 17.56 -17.98 H 16.31 -19.38 H 18.85 -19.38 C:103001 19.12 -8.02 C:106 23.26 -10.84 C:21 21.97 -14.82 C:19 14.97 -17.61 C:18 18.85 -15.47 O 17.76 -3.52 O 11.28 -21.36 O 11.70 -2.90 O 12.96 -11.94 O 14.12 -1.48 O 12.96 -9.14 O 21.37 -8.78 O 11.74 -5.70 O 15.40 -13.37 C:6 16.31 -21.36 C:306 16.54 -2.84 C:7 17.56 -20.60 C:2 12.48 -19.07 C:206 15.40 -7.76 C:1 13.73 -18.32 C:16 21.01 -17.61 C:15 20.18 -18.73 C:11 16.31 -16.90 C:12 17.56 -16.17 C:4 13.73 -21.36 O 18.67 -9.35 O 14.18 -7.08 O 21.47 -12.45 O 19.66 -14.07 O 15.36 -4.96 O 16.60 -9.88 O 17.80 -12.00 C:5 14.97 -20.60 C:3 12.48 -20.60 C:105 21.89 -11.13 C:20 20.62 -15.10 C:303 12.96 -3.59 C:203 14.18 -11.25 C:304 14.12 -2.88 C:204 14.18 -9.84 C:104 20.96 -10.08 C:302 12.96 -4.99 C:202 15.40 -11.97 C:305 15.36 -3.56 C:205 15.40 -9.14 C:301 14.18 -5.68 C:201 16.60 -11.29 C:101 20.10 -12.76 C:103 19.59 -10.39 C:102 19.16 -11.71 C:17 20.18 -16.45 C:8 17.56 -19.07 C:9 16.31 -18.32 C:14 18.85 -18.32 C:10 14.97 -19.07 C:13 18.85 -16.90 55 1 -2 56 2 -1 57 3 -2 58 4 -2 5 30 1 39 6 -1 40 7 -2 59 8 -1 60 9 -1 10 20 1 38 11 -1 41 12 -1 42 13 -1 43 14 -2 44 15 -2 45 16 -1 46 17 -2 47 18 -2 19 21 1 19 37 2 48 20 -1 21 56 1 22 24 1 22 38 1 23 31 1 49 23 -1 24 59 1 25 26 1 25 55 1 26 58 1 27 28 1 27 57 1 28 60 1 29 37 1 29 38 1 53 30 -1 50 31 -1 32 39 1 32 52 1 33 40 1 52 33 -1 34 48 1 34 50 1 35 49 1 35 51 1 51 36 -1 54 36 -2 37 59 1 39 45 1 40 55 1 41 43 1 41 46 1 42 44 1 42 47 1 43 48 1 44 49 1 45 53 1 46 50 1 47 51 1 52 54 1 53 54 1 55 60 1 56 57 1 56 58 1 57 59 1 58 60 1', '60 66 H 19.84 -17.46 H 17.56 -17.98 H 16.31 -19.38 H 18.85 -19.38 C 19.12 -8.02 C 23.26 -10.84 C 21.97 -14.82 C 14.97 -17.61 C 18.85 -15.47 O 17.76 -3.52 O 11.28 -21.36 O 11.70 -2.90 O 12.96 -11.94 O 14.12 -1.48 O 12.96 -9.14 O 21.37 -8.78 O 11.74 -5.70 O 15.40 -13.37 C 16.31 -21.36 C 16.54 -2.84 C 17.56 -20.60 C 12.48 -19.07 C 15.40 -7.76 C 13.73 -18.32 C 21.01 -17.61 C 20.18 -18.73 C 16.31 -16.90 C 17.56 -16.17 C 13.73 -21.36 O 18.67 -9.35 O 14.18 -7.08 O 21.47 -12.45 O 19.66 -14.07 O 15.36 -4.96 O 16.60 -9.88 O 17.80 -12.00 C 14.97 -20.60 C 12.48 -20.60 C 21.89 -11.13 C 20.62 -15.10 C 12.96 -3.59 C 14.18 -11.25 C 14.12 -2.88 C 14.18 -9.84 C 20.96 -10.08 C 12.96 -4.99 C 15.40 -11.97 C 15.36 -3.56 C 15.40 -9.14 C 14.18 -5.68 C 16.60 -11.29 C 20.10 -12.76 C 19.59 -10.39 C 19.16 -11.71 C 20.18 -16.45 C 17.56 -19.07 C 16.31 -18.32 C 18.85 -18.32 C 14.97 -19.07 C 18.85 -16.90 55 1 -2 56 2 -1 57 3 -2 58 4 -2 5 30 1 39 6 -1 40 7 -2 59 8 -1 60 9 -1 10 20 1 38 11 -1 41 12 -1 42 13 -1 43 14 -2 44 15 -2 45 16 -1 46 17 -2 47 18 -2 19 21 1 19 37 2 48 20 -1 21 56 1 22 24 1 22 38 1 23 31 1 49 23 -1 24 59 1 25 26 1 25 55 1 26 58 1 27 28 1 27 57 1 28 60 1 29 37 1 29 38 1 53 30 -1 50 31 -1 32 39 1 32 52 1 33 40 1 52 33 -1 34 48 1 34 50 1 35 49 1 35 51 1 51 36 -1 54 36 -2 37 59 1 39 45 1 40 55 1 41 43 1 41 46 1 42 44 1 42 47 1 43 48 1 44 49 1 45 53 1 46 50 1 47 51 1 52 54 1 53 54 1 55 60 1 56 57 1 56 58 1 57 59 1 58 60 1', '60 66 H 19.84 -17.46 H 17.56 -17.98 H 16.31 -19.38 H 18.85 -19.38 C:57 19.12 -8.02 C:18 23.26 -10.84 C:23 21.97 -14.82 C:20 14.97 -17.61 C:13 18.85 -15.47 O 17.76 -3.52 O 11.28 -21.36 O 11.70 -2.90 O 12.96 -11.94 O 14.12 -1.48 O 12.96 -9.14 O 21.37 -8.78 O 11.74 -5.70 O 15.40 -13.37 C:122 16.31 -21.36 C:63 16.54 -2.84 C:32 17.56 -20.60 C:33 12.48 -19.07 C:70 15.40 -7.76 C:38 13.73 -18.32 C:25 21.01 -17.61 C:27 20.18 -18.73 C:21 16.31 -16.90 C:39 17.56 -16.17 C:44 13.73 -21.36 O 18.67 -9.35 O 14.18 -7.08 O 21.47 -12.45 O 19.66 -14.07 O 15.36 -4.96 O 16.60 -9.88 O 17.80 -12.00 C:142 14.97 -20.60 C:71 12.48 -20.60 C:72 21.89 -11.13 C:82 20.62 -15.10 C:78 12.96 -3.59 C:78 14.18 -11.25 C:72 14.12 -2.88 C:71 14.18 -9.84 C:68 20.96 -10.08 C:76 12.96 -4.99 C:75 15.40 -11.97 C:78 15.36 -3.56 C:77 15.40 -9.14 C:105 14.18 -5.68 C:105 16.60 -11.29 C:104 20.10 -12.76 C:85 19.59 -10.39 C:76 19.16 -11.71 C:57 20.18 -16.45 C:32 17.56 -19.07 C:51 16.31 -18.32 C:58 18.85 -18.32 C:37 14.97 -19.07 C:43 18.85 -16.90 55 1 -2 56 2 -1 57 3 -2 58 4 -2 5 30 1 39 6 -1 40 7 -2 59 8 -1 60 9 -1 10 20 1 38 11 -1 41 12 -1 42 13 -1 43 14 -2 44 15 -2 45 16 -1 46 17 -2 47 18 -2 19 21 1 19 37 2 48 20 -1 21 56 1 22 24 1 22 38 1 23 31 1 49 23 -1 24 59 1 25 26 1 25 55 1 26 58 1 27 28 1 27 57 1 28 60 1 29 37 1 29 38 1 53 30 -1 50 31 -1 32 39 1 32 52 1 33 40 1 52 33 -1 34 48 1 34 50 1 35 49 1 35 51 1 51 36 -1 54 36 -2 37 59 1 39 45 1 40 55 1 41 43 1 41 46 1 42 44 1 42 47 1 43 48 1 44 49 1 45 53 1 46 50 1 47 51 1 52 54 1 53 54 1 55 60 1 56 57 1 56 58 1 57 59 1 58 60 1', 'C40H66O16', 802.45, 'P', 'cpb95_1565_2', 5011, '', '', '1', 34, NULL, NULL),
(20041, 'Plocoside B', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@@:8]45[CH2:7][CH:6]=[C:5]3[CH2:4][C@@H:3](O[C@H:401]2[CH2:402][C@H:403](O[CH3:403001])[C@H:404](O[C@@H:501]1O[C@H:505]([CH3:506])[C@H:504](O)[C@H:503](O[CH3:503001])[C@H:502]1O)[C@@H:405]([CH3:406])O2)[CH2:2][CH2:1][C@:10]3([CH3:19])[C@@:9]4([H])[CH2:11][CH2:12][C@@:13]6([CH3:18])[C@@:14]5([H])[CH2:15][C@@H:16](O)[C@:17]6([H])[C@@H:20]([CH3:21])O[C@@H:101]7O[C@H:105]([CH3:106])[C@H:104](O)[C@H:103](O[CH3:103001])[C@H:102]7O[C@@H:201]9O[C@H:205]([CH2:206]O[C@@H:301]8O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]8O)[C@@H:204](O)[C@H:203](O)[C@H:202]9O', '[H][C@@]45CC=C3C[C@@H](O[C@H]2C[C@H](OC)[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1O)[C@@H](C)O2)CC[C@]3(C)[C@@]4([H])CC[C@@]6(C)[C@@]5([H])C[C@@H](O)[C@]6([H])[C@@H](C)O[C@@H]7O[C@H](C)[C@H](O)[C@H](OC)[C@H]7O[C@@H]9O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]9O', '', '82 90 H 21.20 -17.98 H 19.95 -19.38 H 22.49 -19.38 H 23.47 -17.46 C:403001 8.85 -20.56 C:503001 7.65 -12.84 C:103001 22.75 -8.02 C:506 12.49 -14.24 C:106 26.90 -10.83 C:406 12.49 -17.03 C:21 25.61 -14.81 C:19 18.61 -17.61 C:18 22.49 -15.47 O 21.40 -3.52 O 26.04 -17.65 O 10.08 -12.84 O 25.00 -8.78 O 15.34 -2.90 O 16.60 -11.93 O 17.76 -1.48 O 16.60 -9.14 O 15.38 -5.70 O 19.04 -13.36 O 7.65 -17.03 C:6 19.95 -21.36 C:306 20.18 -2.84 C:7 21.20 -20.60 C:2 16.12 -19.07 C:206 19.04 -7.76 C:1 17.37 -18.32 C:11 19.95 -16.90 C:12 21.20 -16.17 C:4 17.37 -21.36 C:402 12.49 -21.25 C:15 23.81 -18.73 O 10.08 -21.25 O 7.65 -14.24 O 22.31 -9.35 O 17.82 -7.08 O 13.70 -19.13 O 11.28 -16.33 O 25.10 -12.44 O 23.29 -14.06 O 14.92 -21.36 O 19.00 -4.96 O 20.24 -9.88 O 10.08 -18.43 O 21.44 -11.99 C:5 18.61 -20.60 C:505 11.28 -14.94 C:105 25.53 -11.12 C:405 12.49 -18.43 C:20 24.25 -15.10 C:16 24.64 -17.61 C:3 16.12 -20.60 C:504 10.08 -14.24 C:104 24.59 -10.08 C:303 16.60 -3.59 C:203 17.82 -11.24 C:304 17.76 -2.88 C:204 17.82 -9.84 C:302 16.60 -4.99 C:202 19.04 -11.96 C:502 8.85 -16.33 C:401 13.70 -20.56 C:305 19.00 -3.56 C:205 19.04 -9.16 C:403 11.28 -20.56 C:301 17.82 -5.68 C:501 10.08 -17.03 C:201 20.24 -11.28 C:101 23.73 -12.75 C:503 8.85 -14.94 C:404 11.28 -19.13 C:103 23.22 -10.38 C:102 22.79 -11.70 C:8 21.20 -19.07 C:9 19.95 -18.32 C:14 22.49 -18.32 C:10 18.61 -19.07 C:17 23.81 -16.45 C:13 22.49 -16.90 77 1 -1 78 2 -2 79 3 -2 81 4 -2 5 36 1 6 37 1 7 38 1 50 8 -1 51 9 -1 52 10 -1 53 11 -2 80 12 -1 82 13 -1 14 26 1 54 15 -2 56 16 -1 57 17 -1 58 18 -1 59 19 -1 60 20 -2 61 21 -2 62 22 -2 63 23 -2 64 24 -2 25 27 1 25 49 2 66 26 -1 27 77 1 28 30 1 28 55 1 29 39 1 67 29 -1 30 80 1 31 32 1 31 78 1 32 82 1 33 49 1 33 55 1 34 65 1 34 68 1 35 54 1 35 79 1 68 36 -2 73 37 -1 75 38 -1 69 39 -1 40 52 1 40 65 1 41 50 1 41 70 1 42 51 1 42 72 1 43 53 1 72 43 -1 55 44 -1 65 44 -1 45 66 1 45 69 1 46 67 1 46 71 1 70 47 -1 74 47 -2 71 48 -1 76 48 -2 49 80 1 50 56 1 51 57 1 52 74 1 53 81 1 54 81 1 56 73 1 57 75 1 58 60 1 58 62 1 59 61 1 59 63 1 60 66 1 61 67 1 62 69 1 63 71 1 64 70 1 64 73 1 68 74 1 72 76 1 75 76 1 77 78 1 77 79 1 78 80 1 79 82 1 81 82 1', '82 90 H 21.20 -17.98 H 19.95 -19.38 H 22.49 -19.38 H 23.47 -17.46 C 8.85 -20.56 C 7.65 -12.84 C 22.75 -8.02 C 12.49 -14.24 C 26.90 -10.83 C 12.49 -17.03 C 25.61 -14.81 C 18.61 -17.61 C 22.49 -15.47 O 21.40 -3.52 O 26.04 -17.65 O 10.08 -12.84 O 25.00 -8.78 O 15.34 -2.90 O 16.60 -11.93 O 17.76 -1.48 O 16.60 -9.14 O 15.38 -5.70 O 19.04 -13.36 O 7.65 -17.03 C 19.95 -21.36 C 20.18 -2.84 C 21.20 -20.60 C 16.12 -19.07 C 19.04 -7.76 C 17.37 -18.32 C 19.95 -16.90 C 21.20 -16.17 C 17.37 -21.36 C 12.49 -21.25 C 23.81 -18.73 O 10.08 -21.25 O 7.65 -14.24 O 22.31 -9.35 O 17.82 -7.08 O 13.70 -19.13 O 11.28 -16.33 O 25.10 -12.44 O 23.29 -14.06 O 14.92 -21.36 O 19.00 -4.96 O 20.24 -9.88 O 10.08 -18.43 O 21.44 -11.99 C 18.61 -20.60 C 11.28 -14.94 C 25.53 -11.12 C 12.49 -18.43 C 24.25 -15.10 C 24.64 -17.61 C 16.12 -20.60 C 10.08 -14.24 C 24.59 -10.08 C 16.60 -3.59 C 17.82 -11.24 C 17.76 -2.88 C 17.82 -9.84 C 16.60 -4.99 C 19.04 -11.96 C 8.85 -16.33 C 13.70 -20.56 C 19.00 -3.56 C 19.04 -9.16 C 11.28 -20.56 C 17.82 -5.68 C 10.08 -17.03 C 20.24 -11.28 C 23.73 -12.75 C 8.85 -14.94 C 11.28 -19.13 C 23.22 -10.38 C 22.79 -11.70 C 21.20 -19.07 C 19.95 -18.32 C 22.49 -18.32 C 18.61 -19.07 C 23.81 -16.45 C 22.49 -16.90 77 1 -1 78 2 -2 79 3 -2 81 4 -2 5 36 1 6 37 1 7 38 1 50 8 -1 51 9 -1 52 10 -1 53 11 -2 80 12 -1 82 13 -1 14 26 1 54 15 -2 56 16 -1 57 17 -1 58 18 -1 59 19 -1 60 20 -2 61 21 -2 62 22 -2 63 23 -2 64 24 -2 25 27 1 25 49 2 66 26 -1 27 77 1 28 30 1 28 55 1 29 39 1 67 29 -1 30 80 1 31 32 1 31 78 1 32 82 1 33 49 1 33 55 1 34 65 1 34 68 1 35 54 1 35 79 1 68 36 -2 73 37 -1 75 38 -1 69 39 -1 40 52 1 40 65 1 41 50 1 41 70 1 42 51 1 42 72 1 43 53 1 72 43 -1 55 44 -1 65 44 -1 45 66 1 45 69 1 46 67 1 46 71 1 70 47 -1 74 47 -2 71 48 -1 76 48 -2 49 80 1 50 56 1 51 57 1 52 74 1 53 81 1 54 81 1 56 73 1 57 75 1 58 60 1 58 62 1 59 61 1 59 63 1 60 66 1 61 67 1 62 69 1 63 71 1 64 70 1 64 73 1 68 74 1 72 76 1 75 76 1 77 78 1 77 79 1 78 80 1 79 82 1 81 82 1', '', 'C54H90O24', 1122.6, 'P', 'cpb95_1565_4', 5011, '', '', '1', 34, NULL, NULL),
(20042, 'Coagulin M', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@@:20]1([CH3:21])O[C@@:14]23[CH2:15][CH2:16][C@:17]1([H])[C@@:13]2([CH3:18])[CH2:12][CH2:11][C@@:9]4([H])[C@@:8]3([H])[CH2:7][C@@H:6](O)[C@@:5]5(O)[CH2:4][CH2:3][CH2:2][C:1](=O)[C@:10]45[CH3:19])[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O)[C:26](=O)O6', '[H][C@]6([C@@]1(C)O[C@@]23CC[C@]1([H])[C@@]2(C)CC[C@@]4([H])[C@@]3([H])C[C@@H](O)[C@@]5(O)CCCC(=O)[C@]45C)CC(C)=C(CO)C(=O)O6', '[H][C@:81]6([C@@:74]1([CH3:17])O[C@@:83]23[CH2:21][CH2:32][C@:49]1([H])[C@@:47]2([CH3:14])[CH2:40][CH2:20][C@@:39]4([H])[C@@:31]3([H])[CH2:33][C@@H:71](O)[C@@:74]5(O)[CH2:32][CH2:31][CH2:40][C:217](=O)[C@:52]45[CH3:15])[CH2:30][C:154]([CH3:20])=[C:126]([CH2:55]O)[C:165](=O)O6', '39 44 H 19.45 -9.95 H 17.35 -11.56 H 13.87 -13.47 H 15.09 -12.07 C:28 21.65 -6.05 C:18 16.37 -9.46 C:21 17.16 -8.19 C:19 12.59 -11.73 O 22.66 -10.71 O 11.36 -11.03 O 24.42 -9.15 O 13.91 -16.76 O 12.55 -16.01 C:27 23.49 -8.11 C:3 10.13 -14.63 C:2 10.13 -13.16 C:4 11.36 -15.37 C:16 18.45 -11.73 C:11 13.87 -11.03 C:12 15.09 -10.30 C:15 17.64 -12.84 C:23 19.89 -7.65 C:7 15.09 -14.63 O 20.41 -10.01 O 17.10 -10.15 C:24 21.22 -7.36 C:26 21.75 -9.70 C:1 11.36 -12.42 C:25 22.15 -8.37 C:6 13.87 -15.37 C:22 19.45 -8.96 C:17 17.64 -10.58 C:9 13.87 -12.42 C:8 15.09 -13.16 C:13 16.37 -11.03 C:20 18.07 -9.25 C:10 12.59 -13.16 C:5 12.59 -14.63 C:14 16.37 -12.42 31 1 -2 32 2 -1 33 3 -2 34 4 -1 5 26 1 35 6 -1 36 7 -1 37 8 -1 9 27 2 10 28 2 11 14 1 30 12 -1 38 13 -2 14 29 1 15 16 1 15 17 1 16 28 1 17 38 1 18 21 1 18 32 1 19 20 1 19 33 1 20 35 1 21 39 1 22 26 1 22 31 1 23 30 1 23 34 1 24 27 1 24 31 1 36 25 -2 39 25 -2 26 29 2 27 29 1 28 37 1 30 38 1 31 36 1 32 35 1 32 36 1 33 34 1 33 37 1 34 39 1 35 39 1 37 38 1', '39 44 H 19.45 -9.95 H 17.35 -11.56 H 13.87 -13.47 H 15.09 -12.07 C 21.65 -6.05 C 16.37 -9.46 C 17.16 -8.19 C 12.59 -11.73 O 22.66 -10.71 O 11.36 -11.03 O 24.42 -9.15 O 13.91 -16.76 O 12.55 -16.01 C 23.49 -8.11 C 10.13 -14.63 C 10.13 -13.16 C 11.36 -15.37 C 18.45 -11.73 C 13.87 -11.03 C 15.09 -10.30 C 17.64 -12.84 C 19.89 -7.65 C 15.09 -14.63 O 20.41 -10.01 O 17.10 -10.15 C 21.22 -7.36 C 21.75 -9.70 C 11.36 -12.42 C 22.15 -8.37 C 13.87 -15.37 C 19.45 -8.96 C 17.64 -10.58 C 13.87 -12.42 C 15.09 -13.16 C 16.37 -11.03 C 18.07 -9.25 C 12.59 -13.16 C 12.59 -14.63 C 16.37 -12.42 31 1 -2 32 2 -1 33 3 -2 34 4 -1 5 26 1 35 6 -1 36 7 -1 37 8 -1 9 27 2 10 28 2 11 14 1 30 12 -1 38 13 -2 14 29 1 15 16 1 15 17 1 16 28 1 17 38 1 18 21 1 18 32 1 19 20 1 19 33 1 20 35 1 21 39 1 22 26 1 22 31 1 23 30 1 23 34 1 24 27 1 24 31 1 36 25 -2 39 25 -2 26 29 2 27 29 1 28 37 1 30 38 1 31 36 1 32 35 1 32 36 1 33 34 1 33 37 1 34 39 1 35 39 1 37 38 1', '39 44 H 19.45 -9.95 H 17.35 -11.56 H 13.87 -13.47 H 15.09 -12.07 C:20 21.65 -6.05 C:14 16.37 -9.46 C:17 17.16 -8.19 C:15 12.59 -11.73 O 22.66 -10.71 O 11.36 -11.03 O 24.42 -9.15 O 13.91 -16.76 O 12.55 -16.01 C:55 23.49 -8.11 C:31 10.13 -14.63 C:40 10.13 -13.16 C:32 11.36 -15.37 C:32 18.45 -11.73 C:20 13.87 -11.03 C:40 15.09 -10.30 C:21 17.64 -12.84 C:30 19.89 -7.65 C:33 15.09 -14.63 O 20.41 -10.01 O 17.10 -10.15 C:154 21.22 -7.36 C:165 21.75 -9.70 C:217 11.36 -12.42 C:126 22.15 -8.37 C:71 13.87 -15.37 C:81 19.45 -8.96 C:49 17.64 -10.58 C:39 13.87 -12.42 C:31 15.09 -13.16 C:47 16.37 -11.03 C:74 18.07 -9.25 C:52 12.59 -13.16 C:74 12.59 -14.63 C:83 16.37 -12.42 31 1 -2 32 2 -1 33 3 -2 34 4 -1 5 26 1 35 6 -1 36 7 -1 37 8 -1 9 27 2 10 28 2 11 14 1 30 12 -1 38 13 -2 14 29 1 15 16 1 15 17 1 16 28 1 17 38 1 18 21 1 18 32 1 19 20 1 19 33 1 20 35 1 21 39 1 22 26 1 22 31 1 23 30 1 23 34 1 24 27 1 24 31 1 36 25 -2 39 25 -2 26 29 2 27 29 1 28 37 1 30 38 1 31 36 1 32 35 1 32 36 1 33 34 1 33 37 1 34 39 1 35 39 1 37 38 1', 'C28H40O7', 488.327, 'D', 'cpb98_1853_1', 5012, '', '', '1', 34, NULL, NULL),
(20043, 'Coagulin N', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]7([C@@:20]1([CH3:21])O[C@@:14]23[C@@H:15](O)[CH2:16][C@:17]1(O)[C@@:13]2([CH3:18])[CH2:12][CH2:11][C@@:9]6([H])[C@@:8]3([H])[CH2:7][CH:6]=[C:5]5[CH2:4][C@@H:3](O[C@@H:101]4O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]4O)[CH2:2][C:1](=O)[C@@:10]56[CH3:19])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O7', '[H][C@]7([C@@]1(C)O[C@@]23[C@@H](O)C[C@]1(O)[C@@]2(C)CC[C@@]6([H])[C@@]3([H])CC=C5C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC(=O)[C@@]56C)CC(C)=C(C)C(=O)O7', '[H][C@:82]7([C@@:79]1([CH3:20])O[C@@:89]23[C@@H:76](O)[CH2:48][C@:83]1(O)[C@@:53]2([CH3:20])[CH2:26][CH2:23][C@@:36]6([H])[C@@:33]3([H])[CH2:35][CH:127]=[C:134]5[CH2:38][C@@H:75](O[C@@H:103]4O[C@H:78]([CH2:63]O)[C@@H:71](O)[C@H:78](O)[C@H:75]4O)[CH2:46][C:211](=O)[C@@:54]56[CH3:18])[CH2:33][C:151]([CH3:21])=[C:121]([CH3:12])[C:167](=O)O7', '49 55 H 22.91 -10.03 H 17.35 -13.54 H 18.56 -12.16 C:28 25.10 -6.15 C:27 26.93 -8.20 C:19 16.07 -11.81 C:18 19.84 -9.55 C:21 20.62 -8.28 O 26.10 -10.80 O 14.84 -11.10 O 8.81 -10.50 O 21.51 -14.25 O 7.61 -15.36 O 7.61 -12.58 O 10.00 -16.75 O 20.67 -11.99 C:6 17.35 -15.44 C:106 10.00 -11.19 C:7 18.56 -14.70 C:11 17.35 -11.10 C:12 18.56 -10.39 C:2 13.62 -13.24 C:4 14.84 -15.44 C:23 23.34 -7.75 C:16 21.91 -11.81 O 12.42 -15.36 O 11.22 -13.28 O 23.86 -10.09 O 20.56 -10.23 C:24 24.67 -7.46 C:25 25.59 -8.47 C:26 25.20 -9.79 C:1 14.84 -12.50 C:5 16.07 -14.70 C:15 21.10 -12.92 C:3 13.62 -14.70 C:103 8.81 -14.66 C:104 8.81 -13.28 C:102 10.00 -15.36 C:105 10.00 -12.58 C:101 11.22 -14.66 C:22 22.91 -9.05 C:9 17.35 -12.50 C:8 18.56 -13.24 C:10 16.07 -13.24 C:13 19.84 -11.10 C:20 21.51 -9.34 C:17 21.10 -10.67 C:14 19.84 -12.50 42 1 -2 43 2 -2 44 3 -1 4 30 1 5 31 1 45 6 -1 46 7 -1 47 8 -1 9 32 2 10 33 2 11 18 1 35 12 -2 37 13 -1 38 14 -2 39 15 -2 48 16 -1 17 19 1 17 34 2 40 18 -1 19 44 1 20 21 1 20 43 1 21 46 1 22 33 1 22 36 1 23 34 1 23 36 1 24 30 1 24 42 1 25 35 1 25 48 1 36 26 -1 41 26 -1 27 40 1 27 41 1 28 32 1 28 42 1 47 29 -2 49 29 -2 30 31 2 31 32 1 33 45 1 34 45 1 35 49 1 37 38 1 37 39 1 38 40 1 39 41 1 42 47 1 43 44 1 43 45 1 44 49 1 46 48 1 46 49 1 47 48 1', '49 55 H 22.91 -10.03 H 17.35 -13.54 H 18.56 -12.16 C 25.10 -6.15 C 26.93 -8.20 C 16.07 -11.81 C 19.84 -9.55 C 20.62 -8.28 O 26.10 -10.80 O 14.84 -11.10 O 8.81 -10.50 O 21.51 -14.25 O 7.61 -15.36 O 7.61 -12.58 O 10.00 -16.75 O 20.67 -11.99 C 17.35 -15.44 C 10.00 -11.19 C 18.56 -14.70 C 17.35 -11.10 C 18.56 -10.39 C 13.62 -13.24 C 14.84 -15.44 C 23.34 -7.75 C 21.91 -11.81 O 12.42 -15.36 O 11.22 -13.28 O 23.86 -10.09 O 20.56 -10.23 C 24.67 -7.46 C 25.59 -8.47 C 25.20 -9.79 C 14.84 -12.50 C 16.07 -14.70 C 21.10 -12.92 C 13.62 -14.70 C 8.81 -14.66 C 8.81 -13.28 C 10.00 -15.36 C 10.00 -12.58 C 11.22 -14.66 C 22.91 -9.05 C 17.35 -12.50 C 18.56 -13.24 C 16.07 -13.24 C 19.84 -11.10 C 21.51 -9.34 C 21.10 -10.67 C 19.84 -12.50 42 1 -2 43 2 -2 44 3 -1 4 30 1 5 31 1 45 6 -1 46 7 -1 47 8 -1 9 32 2 10 33 2 11 18 1 35 12 -2 37 13 -1 38 14 -2 39 15 -2 48 16 -1 17 19 1 17 34 2 40 18 -1 19 44 1 20 21 1 20 43 1 21 46 1 22 33 1 22 36 1 23 34 1 23 36 1 24 30 1 24 42 1 25 35 1 25 48 1 36 26 -1 41 26 -1 27 40 1 27 41 1 28 32 1 28 42 1 47 29 -2 49 29 -2 30 31 2 31 32 1 33 45 1 34 45 1 35 49 1 37 38 1 37 39 1 38 40 1 39 41 1 42 47 1 43 44 1 43 45 1 44 49 1 46 48 1 46 49 1 47 48 1', '49 55 H 22.91 -10.03 H 17.35 -13.54 H 18.56 -12.16 C:21 25.10 -6.15 C:12 26.93 -8.20 C:18 16.07 -11.81 C:20 19.84 -9.55 C:20 20.62 -8.28 O 26.10 -10.80 O 14.84 -11.10 O 8.81 -10.50 O 21.51 -14.25 O 7.61 -15.36 O 7.61 -12.58 O 10.00 -16.75 O 20.67 -11.99 C:127 17.35 -15.44 C:63 10.00 -11.19 C:35 18.56 -14.70 C:23 17.35 -11.10 C:26 18.56 -10.39 C:46 13.62 -13.24 C:38 14.84 -15.44 C:33 23.34 -7.75 C:48 21.91 -11.81 O 12.42 -15.36 O 11.22 -13.28 O 23.86 -10.09 O 20.56 -10.23 C:151 24.67 -7.46 C:121 25.59 -8.47 C:167 25.20 -9.79 C:211 14.84 -12.50 C:134 16.07 -14.70 C:76 21.10 -12.92 C:75 13.62 -14.70 C:78 8.81 -14.66 C:71 8.81 -13.28 C:75 10.00 -15.36 C:78 10.00 -12.58 C:103 11.22 -14.66 C:82 22.91 -9.05 C:36 17.35 -12.50 C:33 18.56 -13.24 C:54 16.07 -13.24 C:53 19.84 -11.10 C:79 21.51 -9.34 C:83 21.10 -10.67 C:89 19.84 -12.50 42 1 -2 43 2 -2 44 3 -1 4 30 1 5 31 1 45 6 -1 46 7 -1 47 8 -1 9 32 2 10 33 2 11 18 1 35 12 -2 37 13 -1 38 14 -2 39 15 -2 48 16 -1 17 19 1 17 34 2 40 18 -1 19 44 1 20 21 1 20 43 1 21 46 1 22 33 1 22 36 1 23 34 1 23 36 1 24 30 1 24 42 1 25 35 1 25 48 1 36 26 -1 41 26 -1 27 40 1 27 41 1 28 32 1 28 42 1 47 29 -2 49 29 -2 30 31 2 31 32 1 33 45 1 34 45 1 35 49 1 37 38 1 37 39 1 38 40 1 39 41 1 42 47 1 43 44 1 43 45 1 44 49 1 46 48 1 46 49 1 47 48 1', 'C34H48O12', 648.38, 'P', 'cpb98_1853_2', 5012, '', '', '1', 34, NULL, NULL),
(20044, 'Coagulin O', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@:20]([CH3:21])(O)[C@@:17]4([H])[CH2:16][CH2:15][C@@:14]5(O)[C@:8]3([H])[CH2:7][CH:6]=[C:5]2[CH2:4][C@@H:3](O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[CH2:2][C:1](=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][CH2:12][C@:13]45[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O6', '[H][C@]6([C@](C)(O)[C@@]4([H])CC[C@@]5(O)[C@]3([H])CC=C2C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC(=O)[C@]2(C)[C@@]3([H])CC[C@]45C)CC(C)=C(C)C(=O)O6', '[H][C@:82]6([C@:78]([CH3:22])(O)[C@@:56]4([H])[CH2:41][CH2:22][C@@:84]5(O)[C@:38]3([H])[CH2:22][CH:127]=[C:134]2[CH2:38][C@@H:75](O[C@@H:103]1O[C@H:78]([CH2:62]O)[C@@H:71](O)[C@H:78](O)[C@H:75]1O)[CH2:47][C:211](=O)[C@:53]2([CH3:19])[C@@:36]3([H])[CH2:22][CH2:32][C@:49]45[CH3:18])[CH2:33][C:150]([CH3:20])=[C:121]([CH3:13])[C:166](=O)O6', '49 54 H 22.95 -10.00 H 18.50 -12.17 H 20.80 -11.66 H 17.24 -13.59 C:28 25.20 -6.03 C:27 27.10 -8.12 C:21 21.24 -7.93 C:19 15.93 -11.81 C:18 19.80 -9.68 O 26.24 -10.79 O 14.68 -11.12 O 11.04 -10.57 O 7.42 -15.43 O 7.42 -12.65 O 9.82 -16.83 O 20.22 -8.68 O 19.83 -13.91 C:6 17.24 -15.54 C:106 9.82 -11.28 C:7 18.50 -14.77 C:11 17.24 -11.12 C:16 21.95 -11.81 C:12 18.50 -10.38 C:15 21.11 -12.94 C:2 13.44 -13.29 C:4 14.68 -15.54 C:23 23.40 -7.66 O 12.24 -15.43 O 11.04 -13.34 O 23.94 -10.07 C:24 24.77 -7.36 C:25 25.73 -8.42 C:26 25.30 -9.76 C:1 14.68 -12.52 C:5 15.93 -14.77 C:3 13.44 -14.77 C:103 8.62 -14.71 C:104 8.62 -13.34 C:102 9.82 -15.43 C:105 9.82 -12.65 C:101 11.04 -14.71 C:22 22.95 -8.99 C:20 21.55 -9.29 C:8 18.50 -13.29 C:17 21.11 -10.67 C:9 17.24 -12.52 C:10 15.93 -13.29 C:13 19.80 -11.12 C:14 19.80 -12.52 42 1 -2 44 2 -1 45 3 -2 46 4 -2 5 31 1 6 32 1 43 7 -2 47 8 -1 48 9 -1 10 33 2 11 34 2 12 19 1 37 13 -1 38 14 -2 39 15 -2 43 16 -1 49 17 -2 18 20 1 18 35 2 40 19 -1 20 44 1 21 23 1 21 46 1 22 24 1 22 45 1 23 48 1 24 49 1 25 34 1 25 36 1 26 35 1 26 36 1 27 31 1 27 42 1 36 28 -1 41 28 -1 29 40 1 29 41 1 30 33 1 30 42 1 31 32 2 32 33 1 34 47 1 35 47 1 37 38 1 37 39 1 38 40 1 39 41 1 42 43 1 43 45 1 44 46 1 44 49 1 45 48 1 46 47 1 48 49 1', '49 54 H 22.95 -10.00 H 18.50 -12.17 H 20.80 -11.66 H 17.24 -13.59 C 25.20 -6.03 C 27.10 -8.12 C 21.24 -7.93 C 15.93 -11.81 C 19.80 -9.68 O 26.24 -10.79 O 14.68 -11.12 O 11.04 -10.57 O 7.42 -15.43 O 7.42 -12.65 O 9.82 -16.83 O 20.22 -8.68 O 19.83 -13.91 C 17.24 -15.54 C 9.82 -11.28 C 18.50 -14.77 C 17.24 -11.12 C 21.95 -11.81 C 18.50 -10.38 C 21.11 -12.94 C 13.44 -13.29 C 14.68 -15.54 C 23.40 -7.66 O 12.24 -15.43 O 11.04 -13.34 O 23.94 -10.07 C 24.77 -7.36 C 25.73 -8.42 C 25.30 -9.76 C 14.68 -12.52 C 15.93 -14.77 C 13.44 -14.77 C 8.62 -14.71 C 8.62 -13.34 C 9.82 -15.43 C 9.82 -12.65 C 11.04 -14.71 C 22.95 -8.99 C 21.55 -9.29 C 18.50 -13.29 C 21.11 -10.67 C 17.24 -12.52 C 15.93 -13.29 C 19.80 -11.12 C 19.80 -12.52 42 1 -2 44 2 -1 45 3 -2 46 4 -2 5 31 1 6 32 1 43 7 -2 47 8 -1 48 9 -1 10 33 2 11 34 2 12 19 1 37 13 -1 38 14 -2 39 15 -2 43 16 -1 49 17 -2 18 20 1 18 35 2 40 19 -1 20 44 1 21 23 1 21 46 1 22 24 1 22 45 1 23 48 1 24 49 1 25 34 1 25 36 1 26 35 1 26 36 1 27 31 1 27 42 1 36 28 -1 41 28 -1 29 40 1 29 41 1 30 33 1 30 42 1 31 32 2 32 33 1 34 47 1 35 47 1 37 38 1 37 39 1 38 40 1 39 41 1 42 43 1 43 45 1 44 46 1 44 49 1 45 48 1 46 47 1 48 49 1', '49 54 H 22.95 -10.00 H 18.50 -12.17 H 20.80 -11.66 H 17.24 -13.59 C:20 25.20 -6.03 C:13 27.10 -8.12 C:22 21.24 -7.93 C:19 15.93 -11.81 C:18 19.80 -9.68 O 26.24 -10.79 O 14.68 -11.12 O 11.04 -10.57 O 7.42 -15.43 O 7.42 -12.65 O 9.82 -16.83 O 20.22 -8.68 O 19.83 -13.91 C:127 17.24 -15.54 C:62 9.82 -11.28 C:22 18.50 -14.77 C:22 17.24 -11.12 C:41 21.95 -11.81 C:32 18.50 -10.38 C:22 21.11 -12.94 C:47 13.44 -13.29 C:38 14.68 -15.54 C:33 23.40 -7.66 O 12.24 -15.43 O 11.04 -13.34 O 23.94 -10.07 C:150 24.77 -7.36 C:121 25.73 -8.42 C:166 25.30 -9.76 C:211 14.68 -12.52 C:134 15.93 -14.77 C:75 13.44 -14.77 C:78 8.62 -14.71 C:71 8.62 -13.34 C:75 9.82 -15.43 C:78 9.82 -12.65 C:103 11.04 -14.71 C:82 22.95 -8.99 C:78 21.55 -9.29 C:38 18.50 -13.29 C:56 21.11 -10.67 C:36 17.24 -12.52 C:53 15.93 -13.29 C:49 19.80 -11.12 C:84 19.80 -12.52 42 1 -2 44 2 -1 45 3 -2 46 4 -2 5 31 1 6 32 1 43 7 -2 47 8 -1 48 9 -1 10 33 2 11 34 2 12 19 1 37 13 -1 38 14 -2 39 15 -2 43 16 -1 49 17 -2 18 20 1 18 35 2 40 19 -1 20 44 1 21 23 1 21 46 1 22 24 1 22 45 1 23 48 1 24 49 1 25 34 1 25 36 1 26 35 1 26 36 1 27 31 1 27 42 1 36 28 -1 41 28 -1 29 40 1 29 41 1 30 33 1 30 42 1 31 32 2 32 33 1 34 47 1 35 47 1 37 38 1 37 39 1 38 40 1 39 41 1 42 43 1 43 45 1 44 46 1 44 49 1 45 48 1 46 47 1 48 49 1', 'C34H50O11', 634.389, 'P', 'cpb98_1853_3', 5012, '', '', '1', 34, NULL, NULL),
(20045, '(20S, 22R)-4β, 5β, 6α, 27-tetrahydroxy-1-oxo-witha-2,24-dienolide', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@@H:20]([CH3:21])[C@@:17]3([H])[CH2:16][CH2:15][C@@:14]4([H])[C@:8]2([H])[CH2:7][C@H:6](O)[C@:5]1(O)[C@@H:4](O)[CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O)[C:26](=O)O5', '[H][C@]5([C@@H](C)[C@@]3([H])CC[C@@]4([H])[C@]2([H])C[C@H](O)[C@]1(O)[C@@H](O)C=CC(=O)[C@]1(C)[C@@]2([H])CC[C@]34C)CC(C)=C(CO)C(=O)O5', '[H][C@:79]5([C@@H:39]([CH3:13])[C@@:52]3([H])[CH2:27][CH2:24][C@@:56]4([H])[C@:34]2([H])[CH2:37][C@H:74](O)[C@:77]1(O)[C@@H:67](O)[CH:145]=[CH:128][C:201](=O)[C@:57]1([CH3:12])[C@@:45]2([H])[CH2:23][CH2:39][C@:43]34[CH3:10])[CH2:30][C:154]([CH3:20])=[C:126]([CH2:57]O)[C:167](=O)O5', '40 44 H 19.50 -9.92 H 17.32 -11.59 H 16.32 -13.54 H 13.75 -13.54 H 15.01 -12.12 C:28 21.76 -5.94 C:21 17.13 -8.13 C:18 16.32 -9.59 C:19 12.42 -11.75 O 11.20 -11.08 O 22.79 -10.71 O 24.58 -9.08 O 11.20 -16.89 O 13.80 -16.89 O 12.42 -16.13 C:2 9.91 -13.23 C:3 9.91 -14.74 C:27 23.65 -8.04 C:16 18.47 -11.75 C:15 17.64 -12.90 C:11 13.75 -11.04 C:12 15.01 -10.30 C:23 19.95 -7.58 C:7 15.01 -14.74 O 20.48 -9.99 C:24 21.32 -7.28 C:1 11.20 -12.48 C:26 21.86 -9.68 C:25 22.28 -8.33 C:4 11.20 -15.49 C:20 18.07 -9.21 C:6 13.75 -15.49 C:22 19.50 -8.91 C:17 17.64 -10.59 C:14 16.32 -12.48 C:9 13.75 -12.48 C:8 15.01 -13.23 C:13 16.32 -11.04 C:10 12.42 -13.23 C:5 12.42 -14.74 33 1 -2 34 2 -2 35 3 -2 36 4 -2 37 5 -1 6 26 1 31 7 -2 38 8 -1 39 9 -1 10 27 2 11 28 2 12 18 1 30 13 -1 32 14 -2 40 15 -1 16 17 2 16 27 1 17 30 1 18 29 1 19 20 1 19 34 1 20 35 1 21 22 1 21 36 1 22 38 1 23 26 1 23 33 1 24 32 1 24 37 1 25 28 1 25 33 1 26 29 2 27 39 1 28 29 1 30 40 1 31 33 1 31 34 1 32 40 1 34 38 1 35 37 1 35 38 1 36 37 1 36 39 1 39 40 1', '40 44 H 19.50 -9.92 H 17.32 -11.59 H 16.32 -13.54 H 13.75 -13.54 H 15.01 -12.12 C 21.76 -5.94 C 17.13 -8.13 C 16.32 -9.59 C 12.42 -11.75 O 11.20 -11.08 O 22.79 -10.71 O 24.58 -9.08 O 11.20 -16.89 O 13.80 -16.89 O 12.42 -16.13 C 9.91 -13.23 C 9.91 -14.74 C 23.65 -8.04 C 18.47 -11.75 C 17.64 -12.90 C 13.75 -11.04 C 15.01 -10.30 C 19.95 -7.58 C 15.01 -14.74 O 20.48 -9.99 C 21.32 -7.28 C 11.20 -12.48 C 21.86 -9.68 C 22.28 -8.33 C 11.20 -15.49 C 18.07 -9.21 C 13.75 -15.49 C 19.50 -8.91 C 17.64 -10.59 C 16.32 -12.48 C 13.75 -12.48 C 15.01 -13.23 C 16.32 -11.04 C 12.42 -13.23 C 12.42 -14.74 33 1 -2 34 2 -2 35 3 -2 36 4 -2 37 5 -1 6 26 1 31 7 -2 38 8 -1 39 9 -1 10 27 2 11 28 2 12 18 1 30 13 -1 32 14 -2 40 15 -1 16 17 2 16 27 1 17 30 1 18 29 1 19 20 1 19 34 1 20 35 1 21 22 1 21 36 1 22 38 1 23 26 1 23 33 1 24 32 1 24 37 1 25 28 1 25 33 1 26 29 2 27 39 1 28 29 1 30 40 1 31 33 1 31 34 1 32 40 1 34 38 1 35 37 1 35 38 1 36 37 1 36 39 1 39 40 1', '40 44 H 19.50 -9.92 H 17.32 -11.59 H 16.32 -13.54 H 13.75 -13.54 H 15.01 -12.12 C:20 21.76 -5.94 C:13 17.13 -8.13 C:10 16.32 -9.59 C:12 12.42 -11.75 O 11.20 -11.08 O 22.79 -10.71 O 24.58 -9.08 O 11.20 -16.89 O 13.80 -16.89 O 12.42 -16.13 C:128 9.91 -13.23 C:145 9.91 -14.74 C:57 23.65 -8.04 C:27 18.47 -11.75 C:24 17.64 -12.90 C:23 13.75 -11.04 C:39 15.01 -10.30 C:30 19.95 -7.58 C:37 15.01 -14.74 O 20.48 -9.99 C:154 21.32 -7.28 C:201 11.20 -12.48 C:167 21.86 -9.68 C:126 22.28 -8.33 C:67 11.20 -15.49 C:39 18.07 -9.21 C:74 13.75 -15.49 C:79 19.50 -8.91 C:52 17.64 -10.59 C:56 16.32 -12.48 C:45 13.75 -12.48 C:34 15.01 -13.23 C:43 16.32 -11.04 C:57 12.42 -13.23 C:77 12.42 -14.74 33 1 -2 34 2 -2 35 3 -2 36 4 -2 37 5 -1 6 26 1 31 7 -2 38 8 -1 39 9 -1 10 27 2 11 28 2 12 18 1 30 13 -1 32 14 -2 40 15 -1 16 17 2 16 27 1 17 30 1 18 29 1 19 20 1 19 34 1 20 35 1 21 22 1 21 36 1 22 38 1 23 26 1 23 33 1 24 32 1 24 37 1 25 28 1 25 33 1 26 29 2 27 39 1 28 29 1 30 40 1 31 33 1 31 34 1 32 40 1 34 38 1 35 37 1 35 38 1 36 37 1 36 39 1 39 40 1', 'C28H40O7', 488.335, 'C', 'cpb99_1646_14', 5013, '', '', '1', 34, NULL, NULL),
(20046, '(20R, 22R,24S,25R)-4β, 20β-dihidroxy-5β,6β-epoxy-3β-methoxy-1-oxowithanolide', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@:20]([CH3:21])(O)[C@@:17]4([H])[CH2:16][CH2:15][C@@:14]5([H])[C@:8]3([H])[CH2:7][C@H:6]1O[C@:5]12[C@@H:4](O)[C@@H:3](O[CH3:3001])[CH2:2][C:1](=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][CH2:12][C@:13]45[CH3:18])[CH2:23][C@H:24]([CH3:28])[C@@H:25]([CH3:27])[C:26](=O)O6', '[H][C@]6([C@](C)(O)[C@@]4([H])CC[C@@]5([H])[C@]3([H])C[C@H]1O[C@]12[C@@H](O)[C@@H](OC)CC(=O)[C@]2(C)[C@@]3([H])CC[C@]45C)C[C@H](C)[C@@H](C)C(=O)O6', '[H][C@:80]6([C@:75]([CH3:21])(O)[C@@:55]4([H])[CH2:22][CH2:24][C@@:57]5([H])[C@:29]3([H])[CH2:31][C@H:60]1O[C@:65]12[C@@H:75](O)[C@@H:78](O[CH3:52])[CH2:40][C:210](=O)[C@:51]2([CH3:14])[C@@:43]3([H])[CH2:22][CH2:40][C@:43]45[CH3:16])[CH2:31][C@H:31]([CH3:21])[C@@H:41]([CH3:13])[C:176](=O)O6', '41 46 H 21.18 -9.92 H 19.02 -11.58 H 18.02 -13.53 H 15.47 -13.53 H 16.72 -12.11 C:3001 9.21 -14.82 C:28 23.43 -5.93 C:27 25.31 -8.02 C:21 19.47 -7.83 C:18 18.02 -9.59 C:19 14.14 -11.74 O 24.45 -10.71 O 12.91 -11.07 O 12.91 -16.87 O 18.44 -8.58 C:16 20.17 -11.74 C:15 19.34 -12.88 C:11 15.47 -11.04 C:12 16.72 -10.30 C:2 11.66 -13.22 C:23 21.63 -7.56 C:7 16.72 -14.73 O 10.45 -15.48 O 22.17 -9.99 O 14.20 -16.16 C:26 23.53 -9.68 C:1 12.91 -12.47 C:24 23.00 -7.26 C:25 23.94 -8.31 C:3 11.66 -14.73 C:4 12.91 -15.48 C:6 15.47 -15.48 C:22 21.18 -8.90 C:20 19.78 -9.20 C:17 19.34 -10.59 C:14 18.02 -12.47 C:9 15.47 -12.47 C:8 16.72 -13.22 C:13 18.02 -11.04 C:10 14.14 -13.22 C:5 14.14 -14.73 33 1 -2 35 2 -2 36 3 -2 37 4 -2 38 5 -1 6 23 1 28 7 -2 29 8 -1 34 9 -2 39 10 -1 40 11 -1 12 26 2 13 27 2 31 14 -1 34 15 -1 16 17 1 16 35 1 17 36 1 18 19 1 18 37 1 19 39 1 20 27 1 20 30 1 21 28 1 21 33 1 22 32 1 22 38 1 30 23 -1 24 26 1 24 33 1 32 25 -1 41 25 -1 26 29 1 27 40 1 28 29 1 30 31 1 31 41 1 32 41 1 33 34 1 34 35 1 35 39 1 36 38 1 36 39 1 37 38 1 37 40 1 40 41 1', '41 46 H 21.18 -9.92 H 19.02 -11.58 H 18.02 -13.53 H 15.47 -13.53 H 16.72 -12.11 C 9.21 -14.82 C 23.43 -5.93 C 25.31 -8.02 C 19.47 -7.83 C 18.02 -9.59 C 14.14 -11.74 O 24.45 -10.71 O 12.91 -11.07 O 12.91 -16.87 O 18.44 -8.58 C 20.17 -11.74 C 19.34 -12.88 C 15.47 -11.04 C 16.72 -10.30 C 11.66 -13.22 C 21.63 -7.56 C 16.72 -14.73 O 10.45 -15.48 O 22.17 -9.99 O 14.20 -16.16 C 23.53 -9.68 C 12.91 -12.47 C 23.00 -7.26 C 23.94 -8.31 C 11.66 -14.73 C 12.91 -15.48 C 15.47 -15.48 C 21.18 -8.90 C 19.78 -9.20 C 19.34 -10.59 C 18.02 -12.47 C 15.47 -12.47 C 16.72 -13.22 C 18.02 -11.04 C 14.14 -13.22 C 14.14 -14.73 33 1 -2 35 2 -2 36 3 -2 37 4 -2 38 5 -1 6 23 1 28 7 -2 29 8 -1 34 9 -2 39 10 -1 40 11 -1 12 26 2 13 27 2 31 14 -1 34 15 -1 16 17 1 16 35 1 17 36 1 18 19 1 18 37 1 19 39 1 20 27 1 20 30 1 21 28 1 21 33 1 22 32 1 22 38 1 30 23 -1 24 26 1 24 33 1 32 25 -1 41 25 -1 26 29 1 27 40 1 28 29 1 30 31 1 31 41 1 32 41 1 33 34 1 34 35 1 35 39 1 36 38 1 36 39 1 37 38 1 37 40 1 40 41 1', '41 46 H 21.18 -9.92 H 19.02 -11.58 H 18.02 -13.53 H 15.47 -13.53 H 16.72 -12.11 C:52 9.21 -14.82 C:21 23.43 -5.93 C:13 25.31 -8.02 C:21 19.47 -7.83 C:16 18.02 -9.59 C:14 14.14 -11.74 O 24.45 -10.71 O 12.91 -11.07 O 12.91 -16.87 O 18.44 -8.58 C:22 20.17 -11.74 C:24 19.34 -12.88 C:22 15.47 -11.04 C:40 16.72 -10.30 C:40 11.66 -13.22 C:31 21.63 -7.56 C:31 16.72 -14.73 O 10.45 -15.48 O 22.17 -9.99 O 14.20 -16.16 C:176 23.53 -9.68 C:210 12.91 -12.47 C:31 23.00 -7.26 C:41 23.94 -8.31 C:78 11.66 -14.73 C:75 12.91 -15.48 C:60 15.47 -15.48 C:80 21.18 -8.90 C:75 19.78 -9.20 C:55 19.34 -10.59 C:57 18.02 -12.47 C:43 15.47 -12.47 C:29 16.72 -13.22 C:43 18.02 -11.04 C:51 14.14 -13.22 C:65 14.14 -14.73 33 1 -2 35 2 -2 36 3 -2 37 4 -2 38 5 -1 6 23 1 28 7 -2 29 8 -1 34 9 -2 39 10 -1 40 11 -1 12 26 2 13 27 2 31 14 -1 34 15 -1 16 17 1 16 35 1 17 36 1 18 19 1 18 37 1 19 39 1 20 27 1 20 30 1 21 28 1 21 33 1 22 32 1 22 38 1 30 23 -1 24 26 1 24 33 1 32 25 -1 41 25 -1 26 29 1 27 40 1 28 29 1 30 31 1 31 41 1 32 41 1 33 34 1 34 35 1 35 39 1 36 38 1 36 39 1 37 38 1 37 40 1 40 41 1', 'C29H44O7', 504.346, 'C', 'cpb99_1646_15', 5013, '', '', '1', 34, NULL, NULL),
(20047, '3-O-(β-D-glucopyranosy(1   6)- β-D-glucopyranosyl)-(20S,22R)-1α,3βdihydroxywitha-5,24-dienolide', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]7([C@@H:20]([CH3:21])[C@@:17]5([H])[CH2:16][CH2:15][C@@:14]6([H])[C@:8]4([H])[CH2:7][CH:6]=[C:5]3[CH2:4][C@@H:3](O[C@@H:101]2O[C@H:105]([CH2:106]O[C@@H:201]1O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]1O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O)[CH2:2][C@H:1](O)[C@:10]3([CH3:19])[C@@:9]4([H])[CH2:11][CH2:12][C@:13]56[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O7', '[H][C@]7([C@@H](C)[C@@]5([H])CC[C@@]6([H])[C@]4([H])CC=C3C[C@@H](O[C@@H]2O[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H](O)[C@]3(C)[C@@]4([H])CC[C@]56C)CC(C)=C(C)C(=O)O7', '[H][C@:79]7([C@@H:39]([CH3:13])[C@@:52]5([H])[CH2:27][CH2:24][C@@:56]6([H])[C@:32]4([H])[CH2:32][CH:125]=[C:137]3[CH2:38][C@@H:74](O[C@@H:101]2O[C@H:75]([CH2:68]O[C@@H:101]1O[C@H:76]([CH2:61]O)[C@@H:70](O)[C@H:76](O)[C@H:73]1O)[C@@H:70](O)[C@H:76](O)[C@H:73]2O)[CH2:36][C@H:72](O)[C@:43]3([CH3:19])[C@@:41]4([H])[CH2:20][CH2:39][C@:41]56[CH3:11])[CH2:29][C:150]([CH3:20])=[C:121]([CH3:12])[C:168](=O)O7', '59 65 H 23.57 -10.46 H 21.40 -12.12 H 19.10 -12.65 H 20.41 -14.08 H 17.83 -14.08 C:28 25.84 -6.46 C:27 27.72 -8.56 C:21 21.24 -8.69 C:18 20.41 -10.13 C:19 16.51 -12.28 O 26.87 -11.25 O 11.58 -5.48 O 15.25 -11.61 O 6.74 -6.88 O 7.94 -15.93 O 9.15 -5.48 O 7.94 -13.13 O 6.74 -9.68 O 10.36 -17.33 C:6 17.83 -16.04 C:206 11.58 -6.88 C:7 19.10 -15.27 C:16 22.56 -12.28 C:15 21.72 -13.42 C:11 17.83 -11.59 C:12 19.10 -10.84 C:106 10.36 -11.75 C:4 15.25 -16.04 C:2 14.00 -13.77 C:23 24.01 -8.10 O 9.15 -11.08 O 12.79 -15.93 O 10.36 -8.98 O 11.58 -13.82 O 24.56 -10.53 C:24 25.41 -7.80 C:25 26.35 -8.86 C:26 25.94 -10.22 C:5 16.51 -15.27 C:20 22.16 -9.74 C:1 15.25 -13.00 C:3 14.00 -15.27 C:203 7.94 -7.57 C:103 9.15 -15.21 C:204 9.15 -6.88 C:104 9.15 -13.82 C:202 7.94 -8.98 C:102 10.36 -15.93 C:205 10.36 -7.57 C:105 10.36 -13.13 C:201 9.15 -9.68 C:101 11.58 -15.21 C:22 23.57 -9.44 C:17 21.72 -11.13 C:8 19.10 -13.77 C:14 20.41 -13.00 C:9 17.83 -13.00 C:13 20.41 -11.59 C:10 16.51 -13.77 53 1 -2 54 2 -2 55 3 -1 56 4 -2 57 5 -2 6 36 1 7 37 1 40 8 -2 58 9 -1 59 10 -1 11 38 2 12 21 1 41 13 -2 43 14 -1 44 15 -1 45 16 -2 46 17 -2 47 18 -2 48 19 -2 20 22 1 20 39 2 49 21 -1 22 55 1 23 24 1 23 54 1 24 56 1 25 26 1 25 57 1 26 58 1 27 31 1 50 27 -1 28 39 1 28 42 1 29 41 1 29 42 1 30 36 1 30 53 1 51 31 -1 42 32 -1 52 32 -1 33 49 1 33 51 1 34 50 1 34 52 1 35 38 1 35 53 1 36 37 2 37 38 1 39 59 1 40 53 1 40 54 1 41 59 1 43 45 1 43 47 1 44 46 1 44 48 1 45 49 1 46 50 1 47 51 1 48 52 1 54 58 1 55 56 1 55 57 1 56 58 1 57 59 1', '59 65 H 23.57 -10.46 H 21.40 -12.12 H 19.10 -12.65 H 20.41 -14.08 H 17.83 -14.08 C 25.84 -6.46 C 27.72 -8.56 C 21.24 -8.69 C 20.41 -10.13 C 16.51 -12.28 O 26.87 -11.25 O 11.58 -5.48 O 15.25 -11.61 O 6.74 -6.88 O 7.94 -15.93 O 9.15 -5.48 O 7.94 -13.13 O 6.74 -9.68 O 10.36 -17.33 C 17.83 -16.04 C 11.58 -6.88 C 19.10 -15.27 C 22.56 -12.28 C 21.72 -13.42 C 17.83 -11.59 C 19.10 -10.84 C 10.36 -11.75 C 15.25 -16.04 C 14.00 -13.77 C 24.01 -8.10 O 9.15 -11.08 O 12.79 -15.93 O 10.36 -8.98 O 11.58 -13.82 O 24.56 -10.53 C 25.41 -7.80 C 26.35 -8.86 C 25.94 -10.22 C 16.51 -15.27 C 22.16 -9.74 C 15.25 -13.00 C 14.00 -15.27 C 7.94 -7.57 C 9.15 -15.21 C 9.15 -6.88 C 9.15 -13.82 C 7.94 -8.98 C 10.36 -15.93 C 10.36 -7.57 C 10.36 -13.13 C 9.15 -9.68 C 11.58 -15.21 C 23.57 -9.44 C 21.72 -11.13 C 19.10 -13.77 C 20.41 -13.00 C 17.83 -13.00 C 20.41 -11.59 C 16.51 -13.77 53 1 -2 54 2 -2 55 3 -1 56 4 -2 57 5 -2 6 36 1 7 37 1 40 8 -2 58 9 -1 59 10 -1 11 38 2 12 21 1 41 13 -2 43 14 -1 44 15 -1 45 16 -2 46 17 -2 47 18 -2 48 19 -2 20 22 1 20 39 2 49 21 -1 22 55 1 23 24 1 23 54 1 24 56 1 25 26 1 25 57 1 26 58 1 27 31 1 50 27 -1 28 39 1 28 42 1 29 41 1 29 42 1 30 36 1 30 53 1 51 31 -1 42 32 -1 52 32 -1 33 49 1 33 51 1 34 50 1 34 52 1 35 38 1 35 53 1 36 37 2 37 38 1 39 59 1 40 53 1 40 54 1 41 59 1 43 45 1 43 47 1 44 46 1 44 48 1 45 49 1 46 50 1 47 51 1 48 52 1 54 58 1 55 56 1 55 57 1 56 58 1 57 59 1', '59 65 H 23.57 -10.46 H 21.40 -12.12 H 19.10 -12.65 H 20.41 -14.08 H 17.83 -14.08 C:20 25.84 -6.46 C:12 27.72 -8.56 C:13 21.24 -8.69 C:11 20.41 -10.13 C:19 16.51 -12.28 O 26.87 -11.25 O 11.58 -5.48 O 15.25 -11.61 O 6.74 -6.88 O 7.94 -15.93 O 9.15 -5.48 O 7.94 -13.13 O 6.74 -9.68 O 10.36 -17.33 C:125 17.83 -16.04 C:61 11.58 -6.88 C:32 19.10 -15.27 C:27 22.56 -12.28 C:24 21.72 -13.42 C:20 17.83 -11.59 C:39 19.10 -10.84 C:68 10.36 -11.75 C:38 15.25 -16.04 C:36 14.00 -13.77 C:29 24.01 -8.10 O 9.15 -11.08 O 12.79 -15.93 O 10.36 -8.98 O 11.58 -13.82 O 24.56 -10.53 C:150 25.41 -7.80 C:121 26.35 -8.86 C:168 25.94 -10.22 C:137 16.51 -15.27 C:39 22.16 -9.74 C:72 15.25 -13.00 C:74 14.00 -15.27 C:76 7.94 -7.57 C:76 9.15 -15.21 C:70 9.15 -6.88 C:70 9.15 -13.82 C:73 7.94 -8.98 C:73 10.36 -15.93 C:76 10.36 -7.57 C:75 10.36 -13.13 C:101 9.15 -9.68 C:101 11.58 -15.21 C:79 23.57 -9.44 C:52 21.72 -11.13 C:32 19.10 -13.77 C:56 20.41 -13.00 C:41 17.83 -13.00 C:41 20.41 -11.59 C:43 16.51 -13.77 53 1 -2 54 2 -2 55 3 -1 56 4 -2 57 5 -2 6 36 1 7 37 1 40 8 -2 58 9 -1 59 10 -1 11 38 2 12 21 1 41 13 -2 43 14 -1 44 15 -1 45 16 -2 46 17 -2 47 18 -2 48 19 -2 20 22 1 20 39 2 49 21 -1 22 55 1 23 24 1 23 54 1 24 56 1 25 26 1 25 57 1 26 58 1 27 31 1 50 27 -1 28 39 1 28 42 1 29 41 1 29 42 1 30 36 1 30 53 1 51 31 -1 42 32 -1 52 32 -1 33 49 1 33 51 1 34 50 1 34 52 1 35 38 1 35 53 1 36 37 2 37 38 1 39 59 1 40 53 1 40 54 1 41 59 1 43 45 1 43 47 1 44 46 1 44 48 1 45 49 1 46 50 1 47 51 1 48 52 1 54 58 1 55 56 1 55 57 1 56 58 1 57 59 1', 'C40H62O14', 766.459, 'C+M', 'cpb99_1646_16', 5013, '', '', '1', 34, NULL, NULL),
(20048, 'Acid hydrolysis comp 1', '(20R,22R)-1α-acetoxy-14α,20-dihydroxywitha-5,24-dienolide-3β-(O-β-D-glucopyranoside)', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@:20]([CH3:21])(O)[C@@:17]4([H])[CH2:16][CH2:15][C@@:14]5(O)[C@:8]3([H])[CH2:7][CH:6]=[C:5]2[CH2:4][C@@H:3](O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[CH2:2][C@H:1](O[C:1001]([CH3:1002])=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][CH2:12][C@:13]45[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O6', '[H][C@]6([C@](C)(O)[C@@]4([H])CC[C@@]5(O)[C@]3([H])CC=C2C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C[C@H](OC(C)=O)[C@]2(C)[C@@]3([H])CC[C@]45C)CC(C)=C(C)C(=O)O6', '[H][C@:81]6([C@:75]([CH3:21])(O)[C@@:50]4([H])[CH2:21][CH2:33][C@@:85]5(O)[C@:35]3([H])[CH2:28][CH:126]=[C:137]2[CH2:39][C@@H:74](O[C@@H:101]1O[C@H:79]([CH2:62]O)[C@@H:72](O)[C@H:78](O)[C@H:75]1O)[CH2:36][C@H:75](O[C:170]([CH3:21])=O)[C@:40]2([CH3:20])[C@@:38]3([H])[CH2:22][CH2:32][C@:48]45[CH3:18])[CH2:32][C:149]([CH3:21])=[C:122]([CH3:13])[C:166](=O)O6', '52 57 H 22.94 -10.01 H 20.79 -11.67 H 18.49 -12.20 H 17.24 -13.61 C:1002 13.46 -9.06 C:28 25.20 -6.04 C:27 27.09 -8.12 C:21 21.24 -7.93 C:18 19.80 -9.69 C:19 15.92 -11.83 O 12.27 -11.13 O 26.23 -10.79 O 11.00 -10.57 O 7.40 -15.45 O 7.40 -12.67 O 9.80 -16.85 O 20.21 -8.69 O 19.83 -13.94 C:6 17.24 -15.56 C:106 9.80 -11.29 C:7 18.49 -14.80 C:16 21.95 -11.83 C:11 17.24 -11.13 C:12 18.49 -10.38 C:15 21.11 -12.95 C:4 14.66 -15.56 C:2 13.41 -13.30 C:23 23.39 -7.67 O 14.66 -11.13 O 12.22 -15.45 O 11.00 -13.35 O 23.94 -10.08 C:1001 13.46 -10.44 C:24 24.78 -7.37 C:25 25.71 -8.42 C:26 25.29 -9.77 C:5 15.92 -14.80 C:3 13.41 -14.80 C:103 8.59 -14.74 C:104 8.59 -13.35 C:102 9.80 -15.45 C:105 9.80 -12.67 C:1 14.66 -12.55 C:101 11.00 -14.74 C:22 22.94 -9.00 C:20 21.55 -9.30 C:17 21.11 -10.67 C:8 18.49 -13.30 C:9 17.24 -12.55 C:13 19.80 -11.13 C:10 15.92 -13.30 C:14 19.80 -12.55 45 1 -2 47 2 -2 48 3 -1 49 4 -2 5 33 1 6 34 1 7 35 1 46 8 -2 50 9 -1 51 10 -1 11 33 2 12 36 2 13 20 1 39 14 -1 40 15 -2 41 16 -2 46 17 -1 52 18 -2 19 21 1 19 37 2 42 20 -1 21 48 1 22 25 1 22 47 1 23 24 1 23 49 1 24 50 1 25 52 1 26 37 1 26 38 1 27 38 1 27 43 1 28 34 1 28 45 1 29 33 1 43 29 -2 38 30 -1 44 30 -1 31 42 1 31 44 1 32 36 1 32 45 1 34 35 2 35 36 1 37 51 1 39 40 1 39 41 1 40 42 1 41 44 1 43 51 1 45 46 1 46 47 1 47 50 1 48 49 1 48 52 1 49 51 1 50 52 1', '52 57 H 22.94 -10.01 H 20.79 -11.67 H 18.49 -12.20 H 17.24 -13.61 C 13.46 -9.06 C 25.20 -6.04 C 27.09 -8.12 C 21.24 -7.93 C 19.80 -9.69 C 15.92 -11.83 O 12.27 -11.13 O 26.23 -10.79 O 11.00 -10.57 O 7.40 -15.45 O 7.40 -12.67 O 9.80 -16.85 O 20.21 -8.69 O 19.83 -13.94 C 17.24 -15.56 C 9.80 -11.29 C 18.49 -14.80 C 21.95 -11.83 C 17.24 -11.13 C 18.49 -10.38 C 21.11 -12.95 C 14.66 -15.56 C 13.41 -13.30 C 23.39 -7.67 O 14.66 -11.13 O 12.22 -15.45 O 11.00 -13.35 O 23.94 -10.08 C 13.46 -10.44 C 24.78 -7.37 C 25.71 -8.42 C 25.29 -9.77 C 15.92 -14.80 C 13.41 -14.80 C 8.59 -14.74 C 8.59 -13.35 C 9.80 -15.45 C 9.80 -12.67 C 14.66 -12.55 C 11.00 -14.74 C 22.94 -9.00 C 21.55 -9.30 C 21.11 -10.67 C 18.49 -13.30 C 17.24 -12.55 C 19.80 -11.13 C 15.92 -13.30 C 19.80 -12.55 45 1 -2 47 2 -2 48 3 -1 49 4 -2 5 33 1 6 34 1 7 35 1 46 8 -2 50 9 -1 51 10 -1 11 33 2 12 36 2 13 20 1 39 14 -1 40 15 -2 41 16 -2 46 17 -1 52 18 -2 19 21 1 19 37 2 42 20 -1 21 48 1 22 25 1 22 47 1 23 24 1 23 49 1 24 50 1 25 52 1 26 37 1 26 38 1 27 38 1 27 43 1 28 34 1 28 45 1 29 33 1 43 29 -2 38 30 -1 44 30 -1 31 42 1 31 44 1 32 36 1 32 45 1 34 35 2 35 36 1 37 51 1 39 40 1 39 41 1 40 42 1 41 44 1 43 51 1 45 46 1 46 47 1 47 50 1 48 49 1 48 52 1 49 51 1 50 52 1', '52 57 H 22.94 -10.01 H 20.79 -11.67 H 18.49 -12.20 H 17.24 -13.61 C:21 13.46 -9.06 C:21 25.20 -6.04 C:13 27.09 -8.12 C:21 21.24 -7.93 C:18 19.80 -9.69 C:20 15.92 -11.83 O 12.27 -11.13 O 26.23 -10.79 O 11.00 -10.57 O 7.40 -15.45 O 7.40 -12.67 O 9.80 -16.85 O 20.21 -8.69 O 19.83 -13.94 C:126 17.24 -15.56 C:62 9.80 -11.29 C:28 18.49 -14.80 C:21 21.95 -11.83 C:22 17.24 -11.13 C:32 18.49 -10.38 C:33 21.11 -12.95 C:39 14.66 -15.56 C:36 13.41 -13.30 C:32 23.39 -7.67 O 14.66 -11.13 O 12.22 -15.45 O 11.00 -13.35 O 23.94 -10.08 C:170 13.46 -10.44 C:149 24.78 -7.37 C:122 25.71 -8.42 C:166 25.29 -9.77 C:137 15.92 -14.80 C:74 13.41 -14.80 C:78 8.59 -14.74 C:72 8.59 -13.35 C:75 9.80 -15.45 C:79 9.80 -12.67 C:75 14.66 -12.55 C:101 11.00 -14.74 C:81 22.94 -9.00 C:75 21.55 -9.30 C:50 21.11 -10.67 C:35 18.49 -13.30 C:38 17.24 -12.55 C:48 19.80 -11.13 C:40 15.92 -13.30 C:85 19.80 -12.55 45 1 -2 47 2 -2 48 3 -1 49 4 -2 5 33 1 6 34 1 7 35 1 46 8 -2 50 9 -1 51 10 -1 11 33 2 12 36 2 13 20 1 39 14 -1 40 15 -2 41 16 -2 46 17 -1 52 18 -2 19 21 1 19 37 2 42 20 -1 21 48 1 22 25 1 22 47 1 23 24 1 23 49 1 24 50 1 25 52 1 26 37 1 26 38 1 27 38 1 27 43 1 28 34 1 28 45 1 29 33 1 43 29 -2 38 30 -1 44 30 -1 31 42 1 31 44 1 32 36 1 32 45 1 34 35 2 35 36 1 37 51 1 39 40 1 39 41 1 40 42 1 41 44 1 43 51 1 45 46 1 46 47 1 47 50 1 48 49 1 48 52 1 49 51 1 50 52 1', 'C36H54O12', 678.41, 'D', 'cpb99_477_1', 5014, '', '', '1', 34, NULL, NULL),
(20049, '', '(20S,22R)-1α-acetoxy-27-hydroxywitha-5,24-dienolide-3β-(O-β-D-glucopyranoside)', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@@H:20]([CH3:21])[C@@:17]4([H])[CH2:16][CH2:15][C@@:14]5([H])[C@:8]3([H])[CH2:7][CH:6]=[C:5]2[CH2:4][C@@H:3](O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[CH2:2][C@H:1](O[C:1001]([CH3:1002])=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][CH2:12][C@:13]45[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O)[C:26](=O)O6', '[H][C@]6([C@@H](C)[C@@]4([H])CC[C@@]5([H])[C@]3([H])CC=C2C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C[C@H](OC(C)=O)[C@]2(C)[C@@]3([H])CC[C@]45C)CC(C)=C(CO)C(=O)O6', '[H][C@:78]6([C@@H:39]([CH3:13])[C@@:52]4([H])[CH2:27][CH2:24][C@@:57]5([H])[C@:31]3([H])[CH2:32][CH:125]=[C:137]2[CH2:39][C@@H:73](O[C@@H:101]1O[C@H:78]([CH2:62]O)[C@@H:72](O)[C@H:77](O)[C@H:75]1O)[CH2:35][C@H:75](O[C:171]([CH3:21])=O)[C@:41]2([CH3:19])[C@@:42]3([H])[CH2:22][CH2:39][C@:43]45[CH3:12])[CH2:30][C:154]([CH3:20])=[C:123]([CH2:58]O)[C:167](=O)O6', '52 57 H 22.51 -9.96 H 20.35 -11.63 H 18.04 -12.16 H 19.33 -13.52 H 16.77 -13.58 C:1002 12.98 -9.00 C:28 24.79 -5.96 C:21 20.18 -8.19 C:18 19.35 -9.64 C:19 15.44 -11.79 O 11.78 -11.08 O 25.82 -10.74 O 27.63 -9.10 O 10.50 -10.52 O 6.88 -15.43 O 6.88 -12.63 O 9.29 -16.84 C:6 16.77 -15.54 C:27 26.69 -8.06 C:106 9.29 -11.25 C:7 18.04 -14.78 C:16 21.52 -11.79 C:15 20.67 -12.92 C:11 16.77 -11.08 C:12 18.04 -10.33 C:4 14.18 -15.54 C:2 12.93 -13.27 C:23 22.97 -7.60 O 14.18 -11.11 O 11.73 -15.43 O 10.50 -13.32 O 23.52 -10.03 C:1001 12.98 -10.39 C:24 24.36 -7.30 C:26 24.88 -9.72 C:5 15.44 -14.78 C:25 25.30 -8.36 C:20 21.12 -9.24 C:3 12.93 -14.78 C:103 8.09 -14.72 C:104 8.09 -13.32 C:102 9.29 -15.43 C:105 9.29 -12.63 C:1 14.18 -12.51 C:101 10.50 -14.72 C:22 22.51 -8.94 C:17 20.67 -10.62 C:8 18.04 -13.27 C:14 19.35 -12.51 C:9 16.77 -12.51 C:13 19.35 -11.08 C:10 15.44 -13.27 46 1 -2 47 2 -2 48 3 -1 49 4 -2 50 5 -2 6 33 1 7 34 1 38 8 -2 51 9 -1 52 10 -1 11 33 2 12 35 2 13 19 1 14 20 1 40 15 -1 41 16 -2 42 17 -2 18 21 1 18 36 2 19 37 1 43 20 -1 21 48 1 22 23 1 22 47 1 23 49 1 24 25 1 24 50 1 25 51 1 26 36 1 26 39 1 27 39 1 27 44 1 28 34 1 28 46 1 29 33 1 44 29 -2 39 30 -1 45 30 -1 31 43 1 31 45 1 32 35 1 32 46 1 34 37 2 35 37 1 36 52 1 38 46 1 38 47 1 40 41 1 40 42 1 41 43 1 42 45 1 44 52 1 47 51 1 48 49 1 48 50 1 49 51 1 50 52 1', '52 57 H 22.51 -9.96 H 20.35 -11.63 H 18.04 -12.16 H 19.33 -13.52 H 16.77 -13.58 C 12.98 -9.00 C 24.79 -5.96 C 20.18 -8.19 C 19.35 -9.64 C 15.44 -11.79 O 11.78 -11.08 O 25.82 -10.74 O 27.63 -9.10 O 10.50 -10.52 O 6.88 -15.43 O 6.88 -12.63 O 9.29 -16.84 C 16.77 -15.54 C 26.69 -8.06 C 9.29 -11.25 C 18.04 -14.78 C 21.52 -11.79 C 20.67 -12.92 C 16.77 -11.08 C 18.04 -10.33 C 14.18 -15.54 C 12.93 -13.27 C 22.97 -7.60 O 14.18 -11.11 O 11.73 -15.43 O 10.50 -13.32 O 23.52 -10.03 C 12.98 -10.39 C 24.36 -7.30 C 24.88 -9.72 C 15.44 -14.78 C 25.30 -8.36 C 21.12 -9.24 C 12.93 -14.78 C 8.09 -14.72 C 8.09 -13.32 C 9.29 -15.43 C 9.29 -12.63 C 14.18 -12.51 C 10.50 -14.72 C 22.51 -8.94 C 20.67 -10.62 C 18.04 -13.27 C 19.35 -12.51 C 16.77 -12.51 C 19.35 -11.08 C 15.44 -13.27 46 1 -2 47 2 -2 48 3 -1 49 4 -2 50 5 -2 6 33 1 7 34 1 38 8 -2 51 9 -1 52 10 -1 11 33 2 12 35 2 13 19 1 14 20 1 40 15 -1 41 16 -2 42 17 -2 18 21 1 18 36 2 19 37 1 43 20 -1 21 48 1 22 23 1 22 47 1 23 49 1 24 25 1 24 50 1 25 51 1 26 36 1 26 39 1 27 39 1 27 44 1 28 34 1 28 46 1 29 33 1 44 29 -2 39 30 -1 45 30 -1 31 43 1 31 45 1 32 35 1 32 46 1 34 37 2 35 37 1 36 52 1 38 46 1 38 47 1 40 41 1 40 42 1 41 43 1 42 45 1 44 52 1 47 51 1 48 49 1 48 50 1 49 51 1 50 52 1', '52 57 H 22.51 -9.96 H 20.35 -11.63 H 18.04 -12.16 H 19.33 -13.52 H 16.77 -13.58 C:21 12.98 -9.00 C:20 24.79 -5.96 C:13 20.18 -8.19 C:12 19.35 -9.64 C:19 15.44 -11.79 O 11.78 -11.08 O 25.82 -10.74 O 27.63 -9.10 O 10.50 -10.52 O 6.88 -15.43 O 6.88 -12.63 O 9.29 -16.84 C:125 16.77 -15.54 C:58 26.69 -8.06 C:62 9.29 -11.25 C:32 18.04 -14.78 C:27 21.52 -11.79 C:24 20.67 -12.92 C:22 16.77 -11.08 C:39 18.04 -10.33 C:39 14.18 -15.54 C:35 12.93 -13.27 C:30 22.97 -7.60 O 14.18 -11.11 O 11.73 -15.43 O 10.50 -13.32 O 23.52 -10.03 C:171 12.98 -10.39 C:154 24.36 -7.30 C:167 24.88 -9.72 C:137 15.44 -14.78 C:123 25.30 -8.36 C:39 21.12 -9.24 C:73 12.93 -14.78 C:77 8.09 -14.72 C:72 8.09 -13.32 C:75 9.29 -15.43 C:78 9.29 -12.63 C:75 14.18 -12.51 C:101 10.50 -14.72 C:78 22.51 -8.94 C:52 20.67 -10.62 C:31 18.04 -13.27 C:57 19.35 -12.51 C:42 16.77 -12.51 C:43 19.35 -11.08 C:41 15.44 -13.27 46 1 -2 47 2 -2 48 3 -1 49 4 -2 50 5 -2 6 33 1 7 34 1 38 8 -2 51 9 -1 52 10 -1 11 33 2 12 35 2 13 19 1 14 20 1 40 15 -1 41 16 -2 42 17 -2 18 21 1 18 36 2 19 37 1 43 20 -1 21 48 1 22 23 1 22 47 1 23 49 1 24 25 1 24 50 1 25 51 1 26 36 1 26 39 1 27 39 1 27 44 1 28 34 1 28 46 1 29 33 1 44 29 -2 39 30 -1 45 30 -1 31 43 1 31 45 1 32 35 1 32 46 1 34 37 2 35 37 1 36 52 1 38 46 1 38 47 1 40 41 1 40 42 1 41 43 1 42 45 1 44 52 1 47 51 1 48 49 1 48 50 1 49 51 1 50 52 1', 'C36H54O11', 662.418, 'D', 'cpb99_477_2', 5014, '', '', '1', 34, 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
(20050, '', '(20R,22R)-20,27-dihydroxywitha-1-oxowitha-5,24-dienolide-3β-(O-β-D-glucopyranoside)', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@:20]([CH3:21])(O)[C@@:17]4([H])[CH2:16][CH2:15][C@@:14]5([H])[C@:8]3([H])[CH2:7][CH:6]=[C:5]2[CH2:4][C@@H:3](O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[CH2:2][C:1](=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][CH2:12][C@:13]45[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O)[C:26](=O)O6', '[H][C@]6([C@](C)(O)[C@@]4([H])CC[C@@]5([H])[C@]3([H])CC=C2C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC(=O)[C@]2(C)[C@@]3([H])CC[C@]45C)CC(C)=C(CO)C(=O)O6', '[H][C@:81]6([C@:76]([CH3:21])(O)[C@@:55]4([H])[CH2:22][CH2:24][C@@:57]5([H])[C@:31]3([H])[CH2:32][CH:125]=[C:137]2[CH2:38][C@@H:75](O[C@@H:101]1O[C@H:78]([CH2:62]O)[C@@H:71](O)[C@H:77](O)[C@H:75]1O)[CH2:46][C:210](=O)[C@:49]2([CH3:19])[C@@:42]3([H])[CH2:21][CH2:40][C@:43]45[CH3:14])[CH2:32][C:155]([CH3:21])=[C:122]([CH2:58]O)[C:165](=O)O6', '50 55 H 22.53 -10.00 H 18.06 -12.19 H 20.37 -11.66 H 16.80 -13.62 H 19.37 -13.62 C:28 24.79 -6.00 C:21 20.82 -7.91 C:19 15.47 -11.82 C:18 19.37 -9.67 O 25.83 -10.78 O 14.22 -11.14 O 27.62 -9.13 O 8.13 -10.62 O 6.92 -15.46 O 6.92 -12.67 O 9.33 -16.86 O 19.79 -8.67 C:6 16.80 -15.57 C:27 26.69 -8.10 C:106 9.33 -11.28 C:7 18.06 -14.80 C:16 21.52 -11.82 C:11 16.80 -11.12 C:15 20.69 -12.96 C:12 18.06 -10.38 C:2 12.97 -13.31 C:4 14.22 -15.57 C:23 22.97 -7.64 O 11.77 -15.46 O 10.55 -13.36 O 23.52 -10.07 C:24 24.36 -7.35 C:26 24.89 -9.76 C:1 14.22 -12.54 C:5 15.47 -14.80 C:25 25.31 -8.40 C:3 12.97 -14.80 C:103 8.13 -14.74 C:104 8.13 -13.36 C:102 9.33 -15.46 C:105 9.33 -12.67 C:101 10.55 -14.74 C:22 22.53 -8.98 C:20 21.12 -9.28 C:8 18.06 -13.31 C:17 20.69 -10.66 C:9 16.80 -12.54 C:14 19.37 -12.54 C:10 15.47 -13.31 C:13 19.37 -11.12 43 1 -2 45 2 -1 46 3 -2 47 4 -2 48 5 -2 6 32 1 44 7 -2 49 8 -1 50 9 -1 10 33 2 11 34 2 12 19 1 13 20 1 38 14 -1 39 15 -2 40 16 -2 44 17 -1 18 21 1 18 35 2 19 36 1 41 20 -1 21 45 1 22 24 1 22 46 1 23 25 1 23 47 1 24 48 1 25 50 1 26 34 1 26 37 1 27 35 1 27 37 1 28 32 1 28 43 1 37 29 -1 42 29 -1 30 41 1 30 42 1 31 33 1 31 43 1 32 36 2 33 36 1 34 49 1 35 49 1 38 39 1 38 40 1 39 41 1 40 42 1 43 44 1 44 46 1 45 47 1 45 48 1 46 50 1 47 49 1 48 50 1', '50 55 H 22.53 -10.00 H 18.06 -12.19 H 20.37 -11.66 H 16.80 -13.62 H 19.37 -13.62 C 24.79 -6.00 C 20.82 -7.91 C 15.47 -11.82 C 19.37 -9.67 O 25.83 -10.78 O 14.22 -11.14 O 27.62 -9.13 O 8.13 -10.62 O 6.92 -15.46 O 6.92 -12.67 O 9.33 -16.86 O 19.79 -8.67 C 16.80 -15.57 C 26.69 -8.10 C 9.33 -11.28 C 18.06 -14.80 C 21.52 -11.82 C 16.80 -11.12 C 20.69 -12.96 C 18.06 -10.38 C 12.97 -13.31 C 14.22 -15.57 C 22.97 -7.64 O 11.77 -15.46 O 10.55 -13.36 O 23.52 -10.07 C 24.36 -7.35 C 24.89 -9.76 C 14.22 -12.54 C 15.47 -14.80 C 25.31 -8.40 C 12.97 -14.80 C 8.13 -14.74 C 8.13 -13.36 C 9.33 -15.46 C 9.33 -12.67 C 10.55 -14.74 C 22.53 -8.98 C 21.12 -9.28 C 18.06 -13.31 C 20.69 -10.66 C 16.80 -12.54 C 19.37 -12.54 C 15.47 -13.31 C 19.37 -11.12 43 1 -2 45 2 -1 46 3 -2 47 4 -2 48 5 -2 6 32 1 44 7 -2 49 8 -1 50 9 -1 10 33 2 11 34 2 12 19 1 13 20 1 38 14 -1 39 15 -2 40 16 -2 44 17 -1 18 21 1 18 35 2 19 36 1 41 20 -1 21 45 1 22 24 1 22 46 1 23 25 1 23 47 1 24 48 1 25 50 1 26 34 1 26 37 1 27 35 1 27 37 1 28 32 1 28 43 1 37 29 -1 42 29 -1 30 41 1 30 42 1 31 33 1 31 43 1 32 36 2 33 36 1 34 49 1 35 49 1 38 39 1 38 40 1 39 41 1 40 42 1 43 44 1 44 46 1 45 47 1 45 48 1 46 50 1 47 49 1 48 50 1', '50 55 H 22.53 -10.00 H 18.06 -12.19 H 20.37 -11.66 H 16.80 -13.62 H 19.37 -13.62 C:21 24.79 -6.00 C:21 20.82 -7.91 C:19 15.47 -11.82 C:14 19.37 -9.67 O 25.83 -10.78 O 14.22 -11.14 O 27.62 -9.13 O 8.13 -10.62 O 6.92 -15.46 O 6.92 -12.67 O 9.33 -16.86 O 19.79 -8.67 C:125 16.80 -15.57 C:58 26.69 -8.10 C:62 9.33 -11.28 C:32 18.06 -14.80 C:22 21.52 -11.82 C:21 16.80 -11.12 C:24 20.69 -12.96 C:40 18.06 -10.38 C:46 12.97 -13.31 C:38 14.22 -15.57 C:32 22.97 -7.64 O 11.77 -15.46 O 10.55 -13.36 O 23.52 -10.07 C:155 24.36 -7.35 C:165 24.89 -9.76 C:210 14.22 -12.54 C:137 15.47 -14.80 C:122 25.31 -8.40 C:75 12.97 -14.80 C:77 8.13 -14.74 C:71 8.13 -13.36 C:75 9.33 -15.46 C:78 9.33 -12.67 C:101 10.55 -14.74 C:81 22.53 -8.98 C:76 21.12 -9.28 C:31 18.06 -13.31 C:55 20.69 -10.66 C:42 16.80 -12.54 C:57 19.37 -12.54 C:49 15.47 -13.31 C:43 19.37 -11.12 43 1 -2 45 2 -1 46 3 -2 47 4 -2 48 5 -2 6 32 1 44 7 -2 49 8 -1 50 9 -1 10 33 2 11 34 2 12 19 1 13 20 1 38 14 -1 39 15 -2 40 16 -2 44 17 -1 18 21 1 18 35 2 19 36 1 41 20 -1 21 45 1 22 24 1 22 46 1 23 25 1 23 47 1 24 48 1 25 50 1 26 34 1 26 37 1 27 35 1 27 37 1 28 32 1 28 43 1 37 29 -1 42 29 -1 30 41 1 30 42 1 31 33 1 31 43 1 32 36 2 33 36 1 34 49 1 35 49 1 38 39 1 38 40 1 39 41 1 40 42 1 43 44 1 44 46 1 45 47 1 45 48 1 46 50 1 47 49 1 48 50 1', 'C34H50O11', 634.397, 'D', 'cpb99_477_3', 5014, '', '', '1', 34, NULL, NULL),
(20051, 'Acid hydrolysis comp 3', '(20R,22R)-20,27-dihydroxywitha-1-oxowitha-5,24-dienolide-3β-(O-β-D-glucopyranoside)', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@:20]([CH3:21])(O)[C@@:17]3([H])[CH2:16][CH2:15][C@@:14]4([H])[C@:8]2([H])[CH2:7][CH:6]=[C:5]1[CH2:4][C@@H:3](O)[CH2:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O)[C:26](=O)O5', '[H][C@]5([C@](C)(O)[C@@]3([H])CC[C@@]4([H])[C@]2([H])CC=C1C[C@@H](O)CC(=O)[C@]1(C)[C@@]2([H])CC[C@]34C)CC(C)=C(CO)C(=O)O5', '[H][C@:82]5([C@:76]([CH3:21])(O)[C@@:55]3([H])[CH2:22][CH2:24][C@@:57]4([H])[C@:31]2([H])[CH2:32][CH:126]=[C:135]1[CH2:41][C@@H:69](O)[CH2:50][C:212](=O)[C@:49]1([CH3:19])[C@@:42]2([H])[CH2:21][CH2:40][C@:43]34[CH3:14])[CH2:32][C:155]([CH3:20])=[C:125]([CH2:57]O)[C:167](=O)O5', '39 43 H 20.10 -10.66 H 15.63 -12.85 H 14.38 -14.28 H 17.94 -12.32 H 16.94 -14.28 C:28 22.35 -6.67 C:21 18.39 -8.57 C:19 13.05 -12.48 C:18 16.94 -10.33 O 23.39 -11.44 O 11.80 -11.80 O 25.18 -9.79 O 9.35 -16.12 O 17.36 -9.33 C:6 14.38 -16.23 C:27 24.25 -8.76 C:7 15.63 -15.46 C:16 19.09 -12.48 C:11 14.38 -11.78 C:15 18.26 -13.62 C:12 15.63 -11.04 C:2 10.55 -13.97 C:4 11.80 -16.23 C:23 20.54 -8.30 O 21.09 -10.73 C:24 21.92 -8.01 C:26 22.45 -10.42 C:1 11.80 -13.20 C:5 13.05 -15.46 C:25 22.87 -9.06 C:3 10.55 -15.46 C:22 20.10 -9.64 C:20 18.69 -9.94 C:8 15.63 -13.97 C:9 14.38 -13.20 C:17 18.26 -11.32 C:14 16.94 -13.20 C:10 13.05 -13.97 C:13 16.94 -11.78 32 1 -2 34 2 -1 35 3 -2 36 4 -2 37 5 -2 6 26 1 33 7 -2 38 8 -1 39 9 -1 10 27 2 11 28 2 12 16 1 31 13 -1 33 14 -1 15 17 1 15 29 2 16 30 1 17 34 1 18 20 1 18 36 1 19 21 1 19 35 1 20 37 1 21 39 1 22 28 1 22 31 1 23 29 1 23 31 1 24 26 1 24 32 1 25 27 1 25 32 1 26 30 2 27 30 1 28 38 1 29 38 1 32 33 1 33 36 1 34 35 1 34 37 1 35 38 1 36 39 1 37 39 1', '39 43 H 20.10 -10.66 H 15.63 -12.85 H 14.38 -14.28 H 17.94 -12.32 H 16.94 -14.28 C 22.35 -6.67 C 18.39 -8.57 C 13.05 -12.48 C 16.94 -10.33 O 23.39 -11.44 O 11.80 -11.80 O 25.18 -9.79 O 9.35 -16.12 O 17.36 -9.33 C 14.38 -16.23 C 24.25 -8.76 C 15.63 -15.46 C 19.09 -12.48 C 14.38 -11.78 C 18.26 -13.62 C 15.63 -11.04 C 10.55 -13.97 C 11.80 -16.23 C 20.54 -8.30 O 21.09 -10.73 C 21.92 -8.01 C 22.45 -10.42 C 11.80 -13.20 C 13.05 -15.46 C 22.87 -9.06 C 10.55 -15.46 C 20.10 -9.64 C 18.69 -9.94 C 15.63 -13.97 C 14.38 -13.20 C 18.26 -11.32 C 16.94 -13.20 C 13.05 -13.97 C 16.94 -11.78 32 1 -2 34 2 -1 35 3 -2 36 4 -2 37 5 -2 6 26 1 33 7 -2 38 8 -1 39 9 -1 10 27 2 11 28 2 12 16 1 31 13 -1 33 14 -1 15 17 1 15 29 2 16 30 1 17 34 1 18 20 1 18 36 1 19 21 1 19 35 1 20 37 1 21 39 1 22 28 1 22 31 1 23 29 1 23 31 1 24 26 1 24 32 1 25 27 1 25 32 1 26 30 2 27 30 1 28 38 1 29 38 1 32 33 1 33 36 1 34 35 1 34 37 1 35 38 1 36 39 1 37 39 1', '39 43 H 20.10 -10.66 H 15.63 -12.85 H 14.38 -14.28 H 17.94 -12.32 H 16.94 -14.28 C:20 22.35 -6.67 C:21 18.39 -8.57 C:19 13.05 -12.48 C:14 16.94 -10.33 O 23.39 -11.44 O 11.80 -11.80 O 25.18 -9.79 O 9.35 -16.12 O 17.36 -9.33 C:126 14.38 -16.23 C:57 24.25 -8.76 C:32 15.63 -15.46 C:22 19.09 -12.48 C:21 14.38 -11.78 C:24 18.26 -13.62 C:40 15.63 -11.04 C:50 10.55 -13.97 C:41 11.80 -16.23 C:32 20.54 -8.30 O 21.09 -10.73 C:155 21.92 -8.01 C:167 22.45 -10.42 C:212 11.80 -13.20 C:135 13.05 -15.46 C:125 22.87 -9.06 C:69 10.55 -15.46 C:82 20.10 -9.64 C:76 18.69 -9.94 C:31 15.63 -13.97 C:42 14.38 -13.20 C:55 18.26 -11.32 C:57 16.94 -13.20 C:49 13.05 -13.97 C:43 16.94 -11.78 32 1 -2 34 2 -1 35 3 -2 36 4 -2 37 5 -2 6 26 1 33 7 -2 38 8 -1 39 9 -1 10 27 2 11 28 2 12 16 1 31 13 -1 33 14 -1 15 17 1 15 29 2 16 30 1 17 34 1 18 20 1 18 36 1 19 21 1 19 35 1 20 37 1 21 39 1 22 28 1 22 31 1 23 29 1 23 31 1 24 26 1 24 32 1 25 27 1 25 32 1 26 30 2 27 30 1 28 38 1 29 38 1 32 33 1 33 36 1 34 35 1 34 37 1 35 38 1 36 39 1 37 39 1', 'C28H40O6', 472.336, 'C', 'cpb99_477_3_aglicon', 5014, '', '', '1', 34, NULL, NULL),
(20052, '', '(20R,22R)-14α,20,27-trihydroxywitha-1-oxowitha-5,24-dienolide-3β-(O-β-D-glucopyranoside)', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@:20]([CH3:21])(O)[C@@:17]4([H])[CH2:16][CH2:15][C@@:14]5(O)[C@:8]3([H])[CH2:7][CH:6]=[C:5]2[CH2:4][C@@H:3](O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[CH2:2][C:1](=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][CH2:12][C@:13]45[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O)[C:26](=O)O6', '[H][C@]6([C@](C)(O)[C@@]4([H])CC[C@@]5(O)[C@]3([H])CC=C2C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC(=O)[C@]2(C)[C@@]3([H])CC[C@]45C)CC(C)=C(CO)C(=O)O6', '[H][C@:81]6([C@:76]([CH3:21])(O)[C@@:49]4([H])[CH2:21][CH2:33][C@@:85]5(O)[C@:36]3([H])[CH2:26][CH:126]=[C:134]2[CH2:38][C@@H:74](O[C@@H:100]1O[C@H:77]([CH2:62]O)[C@@H:72](O)[C@H:76](O)[C@H:75]1O)[CH2:46][C:210](=O)[C@:52]2([CH3:19])[C@@:35]3([H])[CH2:21][CH2:33][C@:48]45[CH3:18])[CH2:32][C:154]([CH3:21])=[C:125]([CH2:57]O)[C:166](=O)O6', '50 55 H 22.49 -10.02 H 18.04 -12.20 H 20.34 -11.67 H 16.79 -13.62 C:28 24.73 -6.03 C:21 20.79 -7.93 C:19 15.46 -11.83 C:18 19.35 -9.69 O 25.77 -10.79 O 14.22 -11.15 O 27.55 -9.15 O 8.15 -10.63 O 6.95 -15.45 O 6.95 -12.67 O 9.35 -16.85 O 19.76 -8.69 O 19.35 -13.94 C:6 16.79 -15.56 C:27 26.63 -8.12 C:106 9.35 -11.29 C:7 18.04 -14.80 C:11 16.79 -11.13 C:16 21.49 -11.83 C:12 18.04 -10.39 C:15 20.66 -12.96 C:2 12.97 -13.31 C:4 14.22 -15.56 C:23 22.93 -7.66 O 11.78 -15.45 O 10.56 -13.36 O 23.48 -10.08 C:24 24.31 -7.38 C:26 24.83 -9.78 C:1 14.22 -12.54 C:5 15.46 -14.80 C:25 25.25 -8.42 C:3 12.97 -14.80 C:103 8.15 -14.74 C:104 8.15 -13.36 C:102 9.35 -15.45 C:105 9.35 -12.67 C:101 10.56 -14.74 C:22 22.49 -9.00 C:20 21.09 -9.30 C:8 18.04 -13.31 C:17 20.66 -10.67 C:9 16.79 -12.54 C:10 15.46 -13.31 C:13 19.35 -11.13 C:14 19.35 -12.54 43 1 -2 45 2 -1 46 3 -2 47 4 -2 5 32 1 44 6 -2 48 7 -1 49 8 -1 9 33 2 10 34 2 11 19 1 12 20 1 38 13 -1 39 14 -2 40 15 -2 44 16 -1 50 17 -2 18 21 1 18 35 2 19 36 1 41 20 -1 21 45 1 22 24 1 22 47 1 23 25 1 23 46 1 24 49 1 25 50 1 26 34 1 26 37 1 27 35 1 27 37 1 28 32 1 28 43 1 37 29 -1 42 29 -1 30 41 1 30 42 1 31 33 1 31 43 1 32 36 2 33 36 1 34 48 1 35 48 1 38 39 1 38 40 1 39 41 1 40 42 1 43 44 1 44 46 1 45 47 1 45 50 1 46 49 1 47 48 1 49 50 1', '50 55 H 22.49 -10.02 H 18.04 -12.20 H 20.34 -11.67 H 16.79 -13.62 C 24.73 -6.03 C 20.79 -7.93 C 15.46 -11.83 C 19.35 -9.69 O 25.77 -10.79 O 14.22 -11.15 O 27.55 -9.15 O 8.15 -10.63 O 6.95 -15.45 O 6.95 -12.67 O 9.35 -16.85 O 19.76 -8.69 O 19.35 -13.94 C 16.79 -15.56 C 26.63 -8.12 C 9.35 -11.29 C 18.04 -14.80 C 16.79 -11.13 C 21.49 -11.83 C 18.04 -10.39 C 20.66 -12.96 C 12.97 -13.31 C 14.22 -15.56 C 22.93 -7.66 O 11.78 -15.45 O 10.56 -13.36 O 23.48 -10.08 C 24.31 -7.38 C 24.83 -9.78 C 14.22 -12.54 C 15.46 -14.80 C 25.25 -8.42 C 12.97 -14.80 C 8.15 -14.74 C 8.15 -13.36 C 9.35 -15.45 C 9.35 -12.67 C 10.56 -14.74 C 22.49 -9.00 C 21.09 -9.30 C 18.04 -13.31 C 20.66 -10.67 C 16.79 -12.54 C 15.46 -13.31 C 19.35 -11.13 C 19.35 -12.54 43 1 -2 45 2 -1 46 3 -2 47 4 -2 5 32 1 44 6 -2 48 7 -1 49 8 -1 9 33 2 10 34 2 11 19 1 12 20 1 38 13 -1 39 14 -2 40 15 -2 44 16 -1 50 17 -2 18 21 1 18 35 2 19 36 1 41 20 -1 21 45 1 22 24 1 22 47 1 23 25 1 23 46 1 24 49 1 25 50 1 26 34 1 26 37 1 27 35 1 27 37 1 28 32 1 28 43 1 37 29 -1 42 29 -1 30 41 1 30 42 1 31 33 1 31 43 1 32 36 2 33 36 1 34 48 1 35 48 1 38 39 1 38 40 1 39 41 1 40 42 1 43 44 1 44 46 1 45 47 1 45 50 1 46 49 1 47 48 1 49 50 1', '50 55 H 22.49 -10.02 H 18.04 -12.20 H 20.34 -11.67 H 16.79 -13.62 C:21 24.73 -6.03 C:21 20.79 -7.93 C:19 15.46 -11.83 C:18 19.35 -9.69 O 25.77 -10.79 O 14.22 -11.15 O 27.55 -9.15 O 8.15 -10.63 O 6.95 -15.45 O 6.95 -12.67 O 9.35 -16.85 O 19.76 -8.69 O 19.35 -13.94 C:126 16.79 -15.56 C:57 26.63 -8.12 C:62 9.35 -11.29 C:26 18.04 -14.80 C:21 16.79 -11.13 C:21 21.49 -11.83 C:33 18.04 -10.39 C:33 20.66 -12.96 C:46 12.97 -13.31 C:38 14.22 -15.56 C:32 22.93 -7.66 O 11.78 -15.45 O 10.56 -13.36 O 23.48 -10.08 C:154 24.31 -7.38 C:166 24.83 -9.78 C:210 14.22 -12.54 C:134 15.46 -14.80 C:125 25.25 -8.42 C:74 12.97 -14.80 C:76 8.15 -14.74 C:72 8.15 -13.36 C:75 9.35 -15.45 C:77 9.35 -12.67 C:100 10.56 -14.74 C:81 22.49 -9.00 C:76 21.09 -9.30 C:36 18.04 -13.31 C:49 20.66 -10.67 C:35 16.79 -12.54 C:52 15.46 -13.31 C:48 19.35 -11.13 C:85 19.35 -12.54 43 1 -2 45 2 -1 46 3 -2 47 4 -2 5 32 1 44 6 -2 48 7 -1 49 8 -1 9 33 2 10 34 2 11 19 1 12 20 1 38 13 -1 39 14 -2 40 15 -2 44 16 -1 50 17 -2 18 21 1 18 35 2 19 36 1 41 20 -1 21 45 1 22 24 1 22 47 1 23 25 1 23 46 1 24 49 1 25 50 1 26 34 1 26 37 1 27 35 1 27 37 1 28 32 1 28 43 1 37 29 -1 42 29 -1 30 41 1 30 42 1 31 33 1 31 43 1 32 36 2 33 36 1 34 48 1 35 48 1 38 39 1 38 40 1 39 41 1 40 42 1 43 44 1 44 46 1 45 47 1 45 50 1 46 49 1 47 48 1 49 50 1', 'C34H50O12', 650.388, 'D', 'cpb99_477_4', 5014, '', '', '1', 34, NULL, NULL),
(20053, 'Withanolide D', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@:20]([CH3:21])(O)[C@@:17]4([H])[CH2:16][CH2:15][C@@:14]5([H])[C@:8]3([H])[CH2:7][C@H:6]1O[C@:5]12[C@@H:4](O)[CH:3]=[CH:2][C:1](=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][CH2:12][C@:13]45[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O6', '[H][C@]6([C@](C)(O)[C@@]4([H])CC[C@@]5([H])[C@]3([H])C[C@H]1O[C@]12[C@@H](O)C=CC(=O)[C@]2(C)[C@@]3([H])CC[C@]45C)CC(C)=C(C)C(=O)O6', '[H][C@:81]6([C@:75]([CH3:21])(O)[C@@:55]4([H])[CH2:22][CH2:24][C@@:57]5([H])[C@:29]3([H])[CH2:31][C@H:62]1O[C@:64]12[C@@H:70](O)[CH:142]=[CH:132][C:202](=O)[C@:48]2([CH3:17])[C@@:44]3([H])[CH2:22][CH2:40][C@:43]45[CH3:14])[CH2:31][C:149]([CH3:21])=[C:122]([CH3:12])[C:166](=O)O6', '39 44 H 19.95 -9.92 H 17.79 -11.58 H 16.79 -13.53 H 14.23 -13.53 H 15.48 -12.10 C:28 22.21 -5.94 C:27 24.10 -8.02 C:21 18.24 -7.84 C:18 16.79 -9.59 C:19 12.90 -11.74 O 11.65 -11.07 O 23.24 -10.70 O 11.65 -16.87 O 17.21 -8.58 C:2 10.41 -13.22 C:3 10.41 -14.72 C:16 18.94 -11.74 C:15 18.11 -12.88 C:11 14.23 -11.04 C:12 15.48 -10.29 C:23 20.40 -7.57 C:7 15.48 -14.72 O 20.93 -9.98 O 12.97 -16.14 C:24 21.77 -7.27 C:25 22.72 -8.31 C:1 11.65 -12.46 C:26 22.31 -9.68 C:4 11.65 -15.48 C:6 14.23 -15.48 C:22 19.95 -8.90 C:20 18.54 -9.20 C:17 18.11 -10.58 C:14 16.79 -12.46 C:9 14.23 -12.46 C:8 15.48 -13.22 C:13 16.79 -11.04 C:10 12.90 -13.22 C:5 12.90 -14.72 31 1 -2 33 2 -2 34 3 -2 35 4 -2 36 5 -1 6 25 1 7 26 1 32 8 -2 37 9 -1 38 10 -1 11 27 2 12 28 2 29 13 -1 32 14 -1 15 16 2 15 27 1 16 29 1 17 18 1 17 33 1 18 34 1 19 20 1 19 35 1 20 37 1 21 25 1 21 31 1 22 30 1 22 36 1 23 28 1 23 31 1 30 24 -1 39 24 -1 25 26 2 26 28 1 27 38 1 29 39 1 30 39 1 31 32 1 32 33 1 33 37 1 34 36 1 34 37 1 35 36 1 35 38 1 38 39 1', '39 44 H 19.95 -9.92 H 17.79 -11.58 H 16.79 -13.53 H 14.23 -13.53 H 15.48 -12.10 C 22.21 -5.94 C 24.10 -8.02 C 18.24 -7.84 C 16.79 -9.59 C 12.90 -11.74 O 11.65 -11.07 O 23.24 -10.70 O 11.65 -16.87 O 17.21 -8.58 C 10.41 -13.22 C 10.41 -14.72 C 18.94 -11.74 C 18.11 -12.88 C 14.23 -11.04 C 15.48 -10.29 C 20.40 -7.57 C 15.48 -14.72 O 20.93 -9.98 O 12.97 -16.14 C 21.77 -7.27 C 22.72 -8.31 C 11.65 -12.46 C 22.31 -9.68 C 11.65 -15.48 C 14.23 -15.48 C 19.95 -8.90 C 18.54 -9.20 C 18.11 -10.58 C 16.79 -12.46 C 14.23 -12.46 C 15.48 -13.22 C 16.79 -11.04 C 12.90 -13.22 C 12.90 -14.72 31 1 -2 33 2 -2 34 3 -2 35 4 -2 36 5 -1 6 25 1 7 26 1 32 8 -2 37 9 -1 38 10 -1 11 27 2 12 28 2 29 13 -1 32 14 -1 15 16 2 15 27 1 16 29 1 17 18 1 17 33 1 18 34 1 19 20 1 19 35 1 20 37 1 21 25 1 21 31 1 22 30 1 22 36 1 23 28 1 23 31 1 30 24 -1 39 24 -1 25 26 2 26 28 1 27 38 1 29 39 1 30 39 1 31 32 1 32 33 1 33 37 1 34 36 1 34 37 1 35 36 1 35 38 1 38 39 1', '39 44 H 19.95 -9.92 H 17.79 -11.58 H 16.79 -13.53 H 14.23 -13.53 H 15.48 -12.10 C:21 22.21 -5.94 C:12 24.10 -8.02 C:21 18.24 -7.84 C:14 16.79 -9.59 C:17 12.90 -11.74 O 11.65 -11.07 O 23.24 -10.70 O 11.65 -16.87 O 17.21 -8.58 C:132 10.41 -13.22 C:142 10.41 -14.72 C:22 18.94 -11.74 C:24 18.11 -12.88 C:22 14.23 -11.04 C:40 15.48 -10.29 C:31 20.40 -7.57 C:31 15.48 -14.72 O 20.93 -9.98 O 12.97 -16.14 C:149 21.77 -7.27 C:122 22.72 -8.31 C:202 11.65 -12.46 C:166 22.31 -9.68 C:70 11.65 -15.48 C:62 14.23 -15.48 C:81 19.95 -8.90 C:75 18.54 -9.20 C:55 18.11 -10.58 C:57 16.79 -12.46 C:44 14.23 -12.46 C:29 15.48 -13.22 C:43 16.79 -11.04 C:48 12.90 -13.22 C:64 12.90 -14.72 31 1 -2 33 2 -2 34 3 -2 35 4 -2 36 5 -1 6 25 1 7 26 1 32 8 -2 37 9 -1 38 10 -1 11 27 2 12 28 2 29 13 -1 32 14 -1 15 16 2 15 27 1 16 29 1 17 18 1 17 33 1 18 34 1 19 20 1 19 35 1 20 37 1 21 25 1 21 31 1 22 30 1 22 36 1 23 28 1 23 31 1 30 24 -1 39 24 -1 25 26 2 26 28 1 27 38 1 29 39 1 30 39 1 31 32 1 32 33 1 33 37 1 34 36 1 34 37 1 35 36 1 35 38 1 38 39 1', 'C28H38O6', 470.336, 'C', 'fi09_364_1', 5015, '', '', '1', 34, NULL, NULL),
(20054, '12β-acetoxy-4 deoxy, 5,6, deoxy-Δ5-Withanolide D', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@:20]([CH3:21])(O)[C@@:17]3([H])[CH2:16][CH2:15][C@@:14]4([H])[C@:8]2([H])[CH2:7][CH:6]=[C:5]1[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][C@@H:12](O[C:12001]([CH3:12002])=O)[C@:13]34[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O5', '[H][C@]5([C@](C)(O)[C@@]3([H])CC[C@@]4([H])[C@]2([H])CC=C1CC=CC(=O)[C@]1(C)[C@@]2([H])C[C@@H](OC(C)=O)[C@]34C)CC(C)=C(C)C(=O)O5', '[H][C@:81]5([C@:75]([CH3:19])(O)[C@@:55]3([H])[CH2:23][CH2:23][C@@:55]4([H])[C@:31]2([H])[CH2:32][CH:124]=[C:136]1[CH2:33][CH:145]=[CH:128][C:203](=O)[C@:50]1([CH3:21])[C@@:42]2([H])[CH2:30][C@@H:80](O[C:170]([CH3:22])=O)[C@:47]34[CH3:10])[CH2:30][C:149]([CH3:12])=[C:122]([CH3:21])[C:166](=O)O5', '41 45 H 19.91 -10.67 H 15.43 -12.84 H 17.74 -12.33 H 16.74 -14.27 H 14.18 -14.27 C:12002 14.24 -7.54 C:28 22.17 -6.67 C:27 24.07 -8.77 C:21 18.20 -8.59 C:19 12.85 -12.49 C:18 16.74 -10.34 O 12.99 -9.62 O 11.61 -11.82 O 23.20 -11.45 O 17.16 -9.33 C:3 10.37 -15.47 C:2 10.37 -13.96 C:6 14.18 -16.23 C:4 11.61 -16.23 C:7 15.43 -15.47 C:16 18.90 -12.49 C:15 18.06 -13.62 C:23 20.36 -8.31 C:11 14.18 -11.79 O 15.43 -9.64 O 20.89 -10.73 C:12001 14.21 -8.94 C:24 21.73 -8.01 C:25 22.68 -9.06 C:1 11.61 -13.20 C:26 22.27 -10.43 C:5 12.85 -15.47 C:12 15.43 -11.04 C:22 19.91 -9.64 C:20 18.50 -9.95 C:8 15.43 -13.96 C:17 18.06 -11.33 C:14 16.74 -13.20 C:9 14.18 -13.20 C:10 12.85 -13.96 C:13 16.74 -11.79 34 1 -2 36 2 -1 37 3 -2 38 4 -2 39 5 -2 6 27 1 7 28 1 8 29 1 35 9 -2 40 10 -1 41 11 -1 12 27 2 13 30 2 14 31 2 35 15 -1 16 17 2 16 19 1 17 30 1 18 20 1 18 32 2 19 32 1 20 36 1 21 22 1 21 37 1 22 38 1 23 28 1 23 34 1 24 33 1 24 39 1 25 27 1 33 25 -1 26 31 1 26 34 1 28 29 2 29 31 1 30 40 1 32 40 1 33 41 1 34 35 1 35 37 1 36 38 1 36 39 1 37 41 1 38 41 1 39 40 1', '41 45 H 19.91 -10.67 H 15.43 -12.84 H 17.74 -12.33 H 16.74 -14.27 H 14.18 -14.27 C 14.24 -7.54 C 22.17 -6.67 C 24.07 -8.77 C 18.20 -8.59 C 12.85 -12.49 C 16.74 -10.34 O 12.99 -9.62 O 11.61 -11.82 O 23.20 -11.45 O 17.16 -9.33 C 10.37 -15.47 C 10.37 -13.96 C 14.18 -16.23 C 11.61 -16.23 C 15.43 -15.47 C 18.90 -12.49 C 18.06 -13.62 C 20.36 -8.31 C 14.18 -11.79 O 15.43 -9.64 O 20.89 -10.73 C 14.21 -8.94 C 21.73 -8.01 C 22.68 -9.06 C 11.61 -13.20 C 22.27 -10.43 C 12.85 -15.47 C 15.43 -11.04 C 19.91 -9.64 C 18.50 -9.95 C 15.43 -13.96 C 18.06 -11.33 C 16.74 -13.20 C 14.18 -13.20 C 12.85 -13.96 C 16.74 -11.79 34 1 -2 36 2 -1 37 3 -2 38 4 -2 39 5 -2 6 27 1 7 28 1 8 29 1 35 9 -2 40 10 -1 41 11 -1 12 27 2 13 30 2 14 31 2 35 15 -1 16 17 2 16 19 1 17 30 1 18 20 1 18 32 2 19 32 1 20 36 1 21 22 1 21 37 1 22 38 1 23 28 1 23 34 1 24 33 1 24 39 1 25 27 1 33 25 -1 26 31 1 26 34 1 28 29 2 29 31 1 30 40 1 32 40 1 33 41 1 34 35 1 35 37 1 36 38 1 36 39 1 37 41 1 38 41 1 39 40 1', '41 45 H 19.91 -10.67 H 15.43 -12.84 H 17.74 -12.33 H 16.74 -14.27 H 14.18 -14.27 C:22 14.24 -7.54 C:12 22.17 -6.67 C:21 24.07 -8.77 C:19 18.20 -8.59 C:21 12.85 -12.49 C:10 16.74 -10.34 O 12.99 -9.62 O 11.61 -11.82 O 23.20 -11.45 O 17.16 -9.33 C:145 10.37 -15.47 C:128 10.37 -13.96 C:124 14.18 -16.23 C:33 11.61 -16.23 C:32 15.43 -15.47 C:23 18.90 -12.49 C:23 18.06 -13.62 C:30 20.36 -8.31 C:30 14.18 -11.79 O 15.43 -9.64 O 20.89 -10.73 C:170 14.21 -8.94 C:149 21.73 -8.01 C:122 22.68 -9.06 C:203 11.61 -13.20 C:166 22.27 -10.43 C:136 12.85 -15.47 C:80 15.43 -11.04 C:81 19.91 -9.64 C:75 18.50 -9.95 C:31 15.43 -13.96 C:55 18.06 -11.33 C:55 16.74 -13.20 C:42 14.18 -13.20 C:50 12.85 -13.96 C:47 16.74 -11.79 34 1 -2 36 2 -1 37 3 -2 38 4 -2 39 5 -2 6 27 1 7 28 1 8 29 1 35 9 -2 40 10 -1 41 11 -1 12 27 2 13 30 2 14 31 2 35 15 -1 16 17 2 16 19 1 17 30 1 18 20 1 18 32 2 19 32 1 20 36 1 21 22 1 21 37 1 22 38 1 23 28 1 23 34 1 24 33 1 24 39 1 25 27 1 33 25 -1 26 31 1 26 34 1 28 29 2 29 31 1 30 40 1 32 40 1 33 41 1 34 35 1 35 37 1 36 38 1 36 39 1 37 41 1 38 41 1 39 40 1', 'C30H40O6', 496.357, 'C', 'fi09_364_2', 5015, '', '', '1', 34, NULL, NULL),
(20055, 'Phyperunolide A', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@:20]([CH3:21])(O)[C:17]1=[CH:16][CH2:15][C@:14]2(O)[C@:13]1([CH3:18])[CH2:12][CH2:11][C@@:9]4([H])[C@@:8]2([H])[CH2:7][C@H:6]3O[C@:5]35[C@@H:4](O)[CH:3]=[CH:2][C:1](=O)[C@:10]45[CH3:19])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O6', '[H][C@]6([C@](C)(O)C1=CC[C@]2(O)[C@]1(C)CC[C@@]4([H])[C@@]2([H])C[C@H]3O[C@]35[C@@H](O)C=CC(=O)[C@]45C)CC(C)=C(C)C(=O)O6', '[H][C@:81]6([C@:75]([CH3:24])(O)[C:157]1=[CH:125][CH2:40][C@:84]2(O)[C@:53]1([CH3:22])[CH2:28][CH2:21][C@@:38]4([H])[C@@:32]2([H])[CH2:27][C@H:61]3O[C@:65]35[C@@H:70](O)[CH:145]=[CH:133][C:202](=O)[C@:49]45[CH3:17])[CH2:30][C:151]([CH3:20])=[C:121]([CH3:13])[C:166](=O)O6', '38 43 H 19.88 -9.98 H 14.22 -13.53 H 15.46 -12.12 C:28 22.11 -6.02 C:27 23.98 -8.10 C:21 18.19 -7.92 C:18 16.75 -9.65 C:19 12.91 -11.77 O 11.68 -11.11 O 23.13 -10.75 O 11.72 -16.87 O 17.16 -8.65 O 16.75 -13.86 C:2 10.46 -13.23 C:16 18.88 -11.77 C:3 10.46 -14.72 C:15 18.05 -12.89 C:12 15.46 -10.34 C:11 14.22 -11.08 C:23 20.33 -7.64 C:7 15.46 -14.72 O 20.85 -10.04 O 12.97 -16.13 C:24 21.68 -7.35 C:25 22.62 -8.39 C:1 11.68 -12.48 C:26 22.21 -9.74 C:17 18.05 -10.63 C:4 11.68 -15.47 C:6 14.22 -15.47 C:20 18.49 -9.26 C:22 19.88 -8.96 C:13 16.75 -11.08 C:9 14.22 -12.48 C:8 15.46 -13.23 C:10 12.91 -13.23 C:14 16.75 -12.48 C:5 12.91 -14.72 32 1 -2 34 2 -2 35 3 -1 4 24 1 5 25 1 31 6 -2 33 7 -1 36 8 -1 9 26 2 10 27 2 29 11 -1 31 12 -1 37 13 -2 14 16 2 14 26 1 15 17 1 15 28 2 16 29 1 17 37 1 18 19 1 18 33 1 19 34 1 20 24 1 20 32 1 21 30 1 21 35 1 22 27 1 22 32 1 30 23 -1 38 23 -1 24 25 2 25 27 1 26 36 1 28 31 1 28 33 1 29 38 1 30 38 1 31 32 1 33 37 1 34 35 1 34 36 1 35 37 1 36 38 1', '38 43 H 19.88 -9.98 H 14.22 -13.53 H 15.46 -12.12 C 22.11 -6.02 C 23.98 -8.10 C 18.19 -7.92 C 16.75 -9.65 C 12.91 -11.77 O 11.68 -11.11 O 23.13 -10.75 O 11.72 -16.87 O 17.16 -8.65 O 16.75 -13.86 C 10.46 -13.23 C 18.88 -11.77 C 10.46 -14.72 C 18.05 -12.89 C 15.46 -10.34 C 14.22 -11.08 C 20.33 -7.64 C 15.46 -14.72 O 20.85 -10.04 O 12.97 -16.13 C 21.68 -7.35 C 22.62 -8.39 C 11.68 -12.48 C 22.21 -9.74 C 18.05 -10.63 C 11.68 -15.47 C 14.22 -15.47 C 18.49 -9.26 C 19.88 -8.96 C 16.75 -11.08 C 14.22 -12.48 C 15.46 -13.23 C 12.91 -13.23 C 16.75 -12.48 C 12.91 -14.72 32 1 -2 34 2 -2 35 3 -1 4 24 1 5 25 1 31 6 -2 33 7 -1 36 8 -1 9 26 2 10 27 2 29 11 -1 31 12 -1 37 13 -2 14 16 2 14 26 1 15 17 1 15 28 2 16 29 1 17 37 1 18 19 1 18 33 1 19 34 1 20 24 1 20 32 1 21 30 1 21 35 1 22 27 1 22 32 1 30 23 -1 38 23 -1 24 25 2 25 27 1 26 36 1 28 31 1 28 33 1 29 38 1 30 38 1 31 32 1 33 37 1 34 35 1 34 36 1 35 37 1 36 38 1', '38 43 H 19.88 -9.98 H 14.22 -13.53 H 15.46 -12.12 C:20 22.11 -6.02 C:13 23.98 -8.10 C:24 18.19 -7.92 C:22 16.75 -9.65 C:17 12.91 -11.77 O 11.68 -11.11 O 23.13 -10.75 O 11.72 -16.87 O 17.16 -8.65 O 16.75 -13.86 C:133 10.46 -13.23 C:125 18.88 -11.77 C:145 10.46 -14.72 C:40 18.05 -12.89 C:28 15.46 -10.34 C:21 14.22 -11.08 C:30 20.33 -7.64 C:27 15.46 -14.72 O 20.85 -10.04 O 12.97 -16.13 C:151 21.68 -7.35 C:121 22.62 -8.39 C:202 11.68 -12.48 C:166 22.21 -9.74 C:157 18.05 -10.63 C:70 11.68 -15.47 C:61 14.22 -15.47 C:75 18.49 -9.26 C:81 19.88 -8.96 C:53 16.75 -11.08 C:38 14.22 -12.48 C:32 15.46 -13.23 C:49 12.91 -13.23 C:84 16.75 -12.48 C:65 12.91 -14.72 32 1 -2 34 2 -2 35 3 -1 4 24 1 5 25 1 31 6 -2 33 7 -1 36 8 -1 9 26 2 10 27 2 29 11 -1 31 12 -1 37 13 -2 14 16 2 14 26 1 15 17 1 15 28 2 16 29 1 17 37 1 18 19 1 18 33 1 19 34 1 20 24 1 20 32 1 21 30 1 21 35 1 22 27 1 22 32 1 30 23 -1 38 23 -1 24 25 2 25 27 1 26 36 1 28 31 1 28 33 1 29 38 1 30 38 1 31 32 1 33 37 1 34 35 1 34 36 1 35 37 1 36 38 1', 'C28H36O7', 484.319, 'P', 'fo09_462_1', 5016, '', '', '1', 34, NULL, NULL),
(20056, 'Phyperunolide B', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@:20]([CH3:21])(O)[C@:17]3(O)[CH2:16][CH2:15][C@@:14]4(O)[C@:8]2([H])[CH2:7][C@@H:6](O)[C@@:5]1(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH3:18])[CH2:23][C:24]([CH2:28]O)=[C:25]([CH3:27])[C:26](=O)O5', '[H][C@]5([C@](C)(O)[C@]3(O)CC[C@@]4(O)[C@]2([H])C[C@@H](O)[C@@]1(O)CC=CC(=O)[C@]1(C)[C@@]2([H])CC[C@]34C)CC(CO)=C(C)C(=O)O5', '[H][C@:83]5([C@:80]([CH3:20])(O)[C@:89]3(O)[CH2:37][CH2:33][C@@:83]4(O)[C@:35]2([H])[CH2:31][C@@H:75](O)[C@@:78]1(O)[CH2:37][CH:142]=[CH:129][C:205](=O)[C@:53]1([CH3:16])[C@@:35]2([H])[CH2:23][CH2:32][C@:56]34[CH3:22])[CH2:30][C:155]([CH2:61]O)=[C:121]([CH3:12])[C:167](=O)O5', '40 44 H 19.93 -10.09 H 14.26 -13.63 H 15.50 -12.22 C:27 24.02 -8.21 C:21 18.24 -8.03 C:18 16.79 -9.76 C:19 12.95 -11.87 O 11.72 -11.21 O 23.18 -10.85 O 23.52 -5.84 O 14.27 -16.97 O 17.20 -8.76 O 12.94 -16.22 O 17.62 -12.05 O 16.79 -13.97 C:3 10.50 -14.82 C:2 10.50 -13.33 C:28 22.16 -6.13 C:4 11.72 -15.57 C:11 14.26 -11.18 C:12 15.50 -10.45 C:16 18.93 -11.87 C:15 18.10 -12.99 C:23 20.38 -7.75 C:7 15.50 -14.82 O 20.90 -10.15 C:25 22.67 -8.50 C:1 11.72 -12.58 C:26 22.26 -9.85 C:24 21.73 -7.46 C:6 14.26 -15.57 C:22 19.93 -9.07 C:20 18.54 -9.37 C:9 14.27 -12.58 C:8 15.50 -13.33 C:13 16.79 -11.18 C:10 12.95 -13.33 C:5 12.95 -14.82 C:17 18.10 -10.73 C:14 16.79 -12.58 32 1 -2 34 2 -2 35 3 -1 4 27 1 33 5 -2 36 6 -1 37 7 -1 8 28 2 9 29 2 10 18 1 31 11 -1 33 12 -1 38 13 -2 39 14 -1 40 15 -2 16 17 2 16 19 1 17 28 1 18 30 1 19 38 1 20 21 1 20 34 1 21 36 1 22 23 1 22 39 1 23 40 1 24 30 1 24 32 1 25 31 1 25 35 1 26 29 1 26 32 1 27 29 1 27 30 2 28 37 1 31 38 1 32 33 1 33 39 1 34 35 1 34 37 1 35 40 1 36 39 1 36 40 1 37 38 1', '40 44 H 19.93 -10.09 H 14.26 -13.63 H 15.50 -12.22 C 24.02 -8.21 C 18.24 -8.03 C 16.79 -9.76 C 12.95 -11.87 O 11.72 -11.21 O 23.18 -10.85 O 23.52 -5.84 O 14.27 -16.97 O 17.20 -8.76 O 12.94 -16.22 O 17.62 -12.05 O 16.79 -13.97 C 10.50 -14.82 C 10.50 -13.33 C 22.16 -6.13 C 11.72 -15.57 C 14.26 -11.18 C 15.50 -10.45 C 18.93 -11.87 C 18.10 -12.99 C 20.38 -7.75 C 15.50 -14.82 O 20.90 -10.15 C 22.67 -8.50 C 11.72 -12.58 C 22.26 -9.85 C 21.73 -7.46 C 14.26 -15.57 C 19.93 -9.07 C 18.54 -9.37 C 14.27 -12.58 C 15.50 -13.33 C 16.79 -11.18 C 12.95 -13.33 C 12.95 -14.82 C 18.10 -10.73 C 16.79 -12.58 32 1 -2 34 2 -2 35 3 -1 4 27 1 33 5 -2 36 6 -1 37 7 -1 8 28 2 9 29 2 10 18 1 31 11 -1 33 12 -1 38 13 -2 39 14 -1 40 15 -2 16 17 2 16 19 1 17 28 1 18 30 1 19 38 1 20 21 1 20 34 1 21 36 1 22 23 1 22 39 1 23 40 1 24 30 1 24 32 1 25 31 1 25 35 1 26 29 1 26 32 1 27 29 1 27 30 2 28 37 1 31 38 1 32 33 1 33 39 1 34 35 1 34 37 1 35 40 1 36 39 1 36 40 1 37 38 1', '40 44 H 19.93 -10.09 H 14.26 -13.63 H 15.50 -12.22 C:12 24.02 -8.21 C:20 18.24 -8.03 C:22 16.79 -9.76 C:16 12.95 -11.87 O 11.72 -11.21 O 23.18 -10.85 O 23.52 -5.84 O 14.27 -16.97 O 17.20 -8.76 O 12.94 -16.22 O 17.62 -12.05 O 16.79 -13.97 C:142 10.50 -14.82 C:129 10.50 -13.33 C:61 22.16 -6.13 C:37 11.72 -15.57 C:23 14.26 -11.18 C:32 15.50 -10.45 C:37 18.93 -11.87 C:33 18.10 -12.99 C:30 20.38 -7.75 C:31 15.50 -14.82 O 20.90 -10.15 C:121 22.67 -8.50 C:205 11.72 -12.58 C:167 22.26 -9.85 C:155 21.73 -7.46 C:75 14.26 -15.57 C:83 19.93 -9.07 C:80 18.54 -9.37 C:35 14.27 -12.58 C:35 15.50 -13.33 C:56 16.79 -11.18 C:53 12.95 -13.33 C:78 12.95 -14.82 C:89 18.10 -10.73 C:83 16.79 -12.58 32 1 -2 34 2 -2 35 3 -1 4 27 1 33 5 -2 36 6 -1 37 7 -1 8 28 2 9 29 2 10 18 1 31 11 -1 33 12 -1 38 13 -2 39 14 -1 40 15 -2 16 17 2 16 19 1 17 28 1 18 30 1 19 38 1 20 21 1 20 34 1 21 36 1 22 23 1 22 39 1 23 40 1 24 30 1 24 32 1 25 31 1 25 35 1 26 29 1 26 32 1 27 29 1 27 30 2 28 37 1 31 38 1 32 33 1 33 39 1 34 35 1 34 37 1 35 40 1 36 39 1 36 40 1 37 38 1', 'C28H40O9', 520.318, 'P', 'fo09_462_2', 5016, '', '', '1', 34, NULL, NULL),
(20057, 'Phyperunolide C', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@:20]([CH3:21])(O)[C@:17]3(O)[CH2:16][CH2:15][C@@:14]4(O)[C@:8]2([H])[CH2:7][C@@H:6](O)[C@@:5]1(Cl)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH3:18])[CH2:23][C:24]([CH2:28]O)=[C:25]([CH3:27])[C:26](=O)O5', '[H][C@]5([C@](C)(O)[C@]3(O)CC[C@@]4(O)[C@]2([H])C[C@@H](O)[C@@]1(Cl)CC=CC(=O)[C@]1(C)[C@@]2([H])CC[C@]34C)CC(CO)=C(C)C(=O)O5', '[H][C@:83]5([C@:80]([CH3:20])(O)[C@:89]3(O)[CH2:37][CH2:33][C@@:83]4(O)[C@:35]2([H])[CH2:30][C@@H:75](O)[C@@:83]1(Cl)[CH2:38][CH:142]=[CH:129][C:202](=O)[C@:54]1([CH3:17])[C@@:36]2([H])[CH2:23][CH2:32][C@:56]34[CH3:22])[CH2:30][C:155]([CH2:61]O)=[C:121]([CH3:12])[C:167](=O)O5', '40 44 H 19.93 -10.09 H 14.26 -13.63 H 15.50 -12.22 C:27 24.02 -8.21 C:21 18.24 -8.03 C:18 16.79 -9.76 C:19 12.95 -11.87 O 11.72 -11.21 O 23.18 -10.85 O 23.52 -5.84 O 14.27 -16.97 O 17.20 -8.76 O 17.62 -12.05 O 16.79 -13.97 Cl 12.94 -16.22 C:3 10.50 -14.82 C:2 10.50 -13.33 C:28 22.16 -6.13 C:4 11.72 -15.57 C:11 14.26 -11.18 C:12 15.50 -10.45 C:16 18.93 -11.87 C:15 18.10 -12.99 C:23 20.38 -7.75 C:7 15.50 -14.82 O 20.90 -10.15 C:25 22.67 -8.50 C:1 11.72 -12.58 C:26 22.26 -9.85 C:24 21.73 -7.46 C:6 14.26 -15.57 C:22 19.93 -9.07 C:20 18.54 -9.37 C:9 14.26 -12.58 C:8 15.50 -13.33 C:13 16.79 -11.18 C:10 12.95 -13.33 C:17 18.10 -10.73 C:14 16.79 -12.58 C:5 12.95 -14.82 32 1 -2 34 2 -2 35 3 -1 4 27 1 33 5 -2 36 6 -1 37 7 -1 8 28 2 9 29 2 10 18 1 31 11 -1 33 12 -1 38 13 -1 39 14 -2 40 15 -2 16 17 2 16 19 1 17 28 1 18 30 1 19 40 1 20 21 1 20 34 1 21 36 1 22 23 1 22 38 1 23 39 1 24 30 1 24 32 1 25 31 1 25 35 1 26 29 1 26 32 1 27 29 1 27 30 2 28 37 1 31 40 1 32 33 1 33 38 1 34 35 1 34 37 1 35 39 1 36 38 1 36 39 1 37 40 1', '40 44 H 19.93 -10.09 H 14.26 -13.63 H 15.50 -12.22 C 24.02 -8.21 C 18.24 -8.03 C 16.79 -9.76 C 12.95 -11.87 O 11.72 -11.21 O 23.18 -10.85 O 23.52 -5.84 O 14.27 -16.97 O 17.20 -8.76 O 17.62 -12.05 O 16.79 -13.97 Cl 12.94 -16.22 C 10.50 -14.82 C 10.50 -13.33 C 22.16 -6.13 C 11.72 -15.57 C 14.26 -11.18 C 15.50 -10.45 C 18.93 -11.87 C 18.10 -12.99 C 20.38 -7.75 C 15.50 -14.82 O 20.90 -10.15 C 22.67 -8.50 C 11.72 -12.58 C 22.26 -9.85 C 21.73 -7.46 C 14.26 -15.57 C 19.93 -9.07 C 18.54 -9.37 C 14.26 -12.58 C 15.50 -13.33 C 16.79 -11.18 C 12.95 -13.33 C 18.10 -10.73 C 16.79 -12.58 C 12.95 -14.82 32 1 -2 34 2 -2 35 3 -1 4 27 1 33 5 -2 36 6 -1 37 7 -1 8 28 2 9 29 2 10 18 1 31 11 -1 33 12 -1 38 13 -1 39 14 -2 40 15 -2 16 17 2 16 19 1 17 28 1 18 30 1 19 40 1 20 21 1 20 34 1 21 36 1 22 23 1 22 38 1 23 39 1 24 30 1 24 32 1 25 31 1 25 35 1 26 29 1 26 32 1 27 29 1 27 30 2 28 37 1 31 40 1 32 33 1 33 38 1 34 35 1 34 37 1 35 39 1 36 38 1 36 39 1 37 40 1', '40 44 H 19.93 -10.09 H 14.26 -13.63 H 15.50 -12.22 C:12 24.02 -8.21 C:20 18.24 -8.03 C:22 16.79 -9.76 C:17 12.95 -11.87 O 11.72 -11.21 O 23.18 -10.85 O 23.52 -5.84 O 14.27 -16.97 O 17.20 -8.76 O 17.62 -12.05 O 16.79 -13.97 Cl 12.94 -16.22 C:142 10.50 -14.82 C:129 10.50 -13.33 C:61 22.16 -6.13 C:38 11.72 -15.57 C:23 14.26 -11.18 C:32 15.50 -10.45 C:37 18.93 -11.87 C:33 18.10 -12.99 C:30 20.38 -7.75 C:30 15.50 -14.82 O 20.90 -10.15 C:121 22.67 -8.50 C:202 11.72 -12.58 C:167 22.26 -9.85 C:155 21.73 -7.46 C:75 14.26 -15.57 C:83 19.93 -9.07 C:80 18.54 -9.37 C:36 14.26 -12.58 C:35 15.50 -13.33 C:56 16.79 -11.18 C:54 12.95 -13.33 C:89 18.10 -10.73 C:83 16.79 -12.58 C:83 12.95 -14.82 32 1 -2 34 2 -2 35 3 -1 4 27 1 33 5 -2 36 6 -1 37 7 -1 8 28 2 9 29 2 10 18 1 31 11 -1 33 12 -1 38 13 -1 39 14 -2 40 15 -2 16 17 2 16 19 1 17 28 1 18 30 1 19 40 1 20 21 1 20 34 1 21 36 1 22 23 1 22 38 1 23 39 1 24 30 1 24 32 1 25 31 1 25 35 1 26 29 1 26 32 1 27 29 1 27 30 2 28 37 1 31 40 1 32 33 1 33 38 1 34 35 1 34 37 1 35 39 1 36 38 1 36 39 1 37 40 1', 'C28H39ClO8', 538.771, 'P', 'fo09_462_3', 5016, '', '', '1', 34, NULL, NULL),
(20058, 'Phyperunolide D', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@:20]([CH3:21])(O)[C@:17]3(O)[CH2:16][CH2:15][C@@:14]4(O)[C@:8]2([H])[CH2:7][C@@H:6](O)[C@@:5]1(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O)[C:26](=O)O5', '[H][C@]5([C@](C)(O)[C@]3(O)CC[C@@]4(O)[C@]2([H])C[C@@H](O)[C@@]1(O)CC=CC(=O)[C@]1(C)[C@@]2([H])CC[C@]34C)CC(C)=C(CO)C(=O)O5', '[H][C@:82]5([C@:79]([CH3:20])(O)[C@:89]3(O)[CH2:37][CH2:33][C@@:83]4(O)[C@:35]2([H])[CH2:31][C@@H:76](O)[C@@:78]1(O)[CH2:37][CH:142]=[CH:129][C:205](=O)[C@:53]1([CH3:16])[C@@:35]2([H])[CH2:23][CH2:32][C@:56]34[CH3:22])[CH2:36][C:155]([CH3:20])=[C:127]([CH2:56]O)[C:167](=O)O5', '40 44 H 19.43 -9.98 H 13.76 -13.52 H 15.00 -12.11 C:28 21.66 -6.02 C:21 17.74 -7.92 C:18 16.29 -9.65 C:19 12.45 -11.76 O 11.22 -11.10 O 22.68 -10.74 O 24.46 -9.14 O 13.77 -16.86 O 16.70 -8.65 O 12.44 -16.11 O 17.12 -11.94 O 16.29 -13.86 C:3 10.00 -14.71 C:2 10.00 -13.22 C:27 23.52 -8.10 C:4 11.22 -15.46 C:11 13.76 -11.07 C:12 15.00 -10.34 C:16 18.43 -11.76 C:15 17.60 -12.88 C:23 19.88 -7.64 C:7 15.00 -14.71 O 20.40 -10.04 C:24 21.23 -7.35 C:1 11.22 -12.47 C:26 21.76 -9.74 C:25 22.17 -8.39 C:6 13.76 -15.46 C:22 19.43 -8.96 C:20 18.04 -9.26 C:9 13.77 -12.47 C:8 15.00 -13.22 C:13 16.29 -11.07 C:10 12.45 -13.22 C:5 12.45 -14.71 C:17 17.60 -10.62 C:14 16.29 -12.47 32 1 -2 34 2 -2 35 3 -1 4 27 1 33 5 -2 36 6 -1 37 7 -1 8 28 2 9 29 2 10 18 1 31 11 -1 33 12 -1 38 13 -2 39 14 -1 40 15 -2 16 17 2 16 19 1 17 28 1 18 30 1 19 38 1 20 21 1 20 34 1 21 36 1 22 23 1 22 39 1 23 40 1 24 27 1 24 32 1 25 31 1 25 35 1 26 29 1 26 32 1 27 30 2 28 37 1 29 30 1 31 38 1 32 33 1 33 39 1 34 35 1 34 37 1 35 40 1 36 39 1 36 40 1 37 38 1', '40 44 H 19.43 -9.98 H 13.76 -13.52 H 15.00 -12.11 C 21.66 -6.02 C 17.74 -7.92 C 16.29 -9.65 C 12.45 -11.76 O 11.22 -11.10 O 22.68 -10.74 O 24.46 -9.14 O 13.77 -16.86 O 16.70 -8.65 O 12.44 -16.11 O 17.12 -11.94 O 16.29 -13.86 C 10.00 -14.71 C 10.00 -13.22 C 23.52 -8.10 C 11.22 -15.46 C 13.76 -11.07 C 15.00 -10.34 C 18.43 -11.76 C 17.60 -12.88 C 19.88 -7.64 C 15.00 -14.71 O 20.40 -10.04 C 21.23 -7.35 C 11.22 -12.47 C 21.76 -9.74 C 22.17 -8.39 C 13.76 -15.46 C 19.43 -8.96 C 18.04 -9.26 C 13.77 -12.47 C 15.00 -13.22 C 16.29 -11.07 C 12.45 -13.22 C 12.45 -14.71 C 17.60 -10.62 C 16.29 -12.47 32 1 -2 34 2 -2 35 3 -1 4 27 1 33 5 -2 36 6 -1 37 7 -1 8 28 2 9 29 2 10 18 1 31 11 -1 33 12 -1 38 13 -2 39 14 -1 40 15 -2 16 17 2 16 19 1 17 28 1 18 30 1 19 38 1 20 21 1 20 34 1 21 36 1 22 23 1 22 39 1 23 40 1 24 27 1 24 32 1 25 31 1 25 35 1 26 29 1 26 32 1 27 30 2 28 37 1 29 30 1 31 38 1 32 33 1 33 39 1 34 35 1 34 37 1 35 40 1 36 39 1 36 40 1 37 38 1', '40 44 H 19.43 -9.98 H 13.76 -13.52 H 15.00 -12.11 C:20 21.66 -6.02 C:20 17.74 -7.92 C:22 16.29 -9.65 C:16 12.45 -11.76 O 11.22 -11.10 O 22.68 -10.74 O 24.46 -9.14 O 13.77 -16.86 O 16.70 -8.65 O 12.44 -16.11 O 17.12 -11.94 O 16.29 -13.86 C:142 10.00 -14.71 C:129 10.00 -13.22 C:56 23.52 -8.10 C:37 11.22 -15.46 C:23 13.76 -11.07 C:32 15.00 -10.34 C:37 18.43 -11.76 C:33 17.60 -12.88 C:36 19.88 -7.64 C:31 15.00 -14.71 O 20.40 -10.04 C:155 21.23 -7.35 C:205 11.22 -12.47 C:167 21.76 -9.74 C:127 22.17 -8.39 C:76 13.76 -15.46 C:82 19.43 -8.96 C:79 18.04 -9.26 C:35 13.77 -12.47 C:35 15.00 -13.22 C:56 16.29 -11.07 C:53 12.45 -13.22 C:78 12.45 -14.71 C:89 17.60 -10.62 C:83 16.29 -12.47 32 1 -2 34 2 -2 35 3 -1 4 27 1 33 5 -2 36 6 -1 37 7 -1 8 28 2 9 29 2 10 18 1 31 11 -1 33 12 -1 38 13 -2 39 14 -1 40 15 -2 16 17 2 16 19 1 17 28 1 18 30 1 19 38 1 20 21 1 20 34 1 21 36 1 22 23 1 22 39 1 23 40 1 24 27 1 24 32 1 25 31 1 25 35 1 26 29 1 26 32 1 27 30 2 28 37 1 29 30 1 31 38 1 32 33 1 33 39 1 34 35 1 34 37 1 35 40 1 36 39 1 36 40 1 37 38 1', 'C28H40O9', 520.318, 'P', 'fo09_462_4', 5016, '', '', '1', 34, NULL, NULL),
(20059, 'Peruvianoxide', '', 'Steroids', 'Ergostanes', 'Withanolides', '[CH3:10][C@:1]1([CH3:9])[CH2:2][C@H:3](O)[CH2:4][C@@:5]2([CH3:11])O[C:8](=O)[CH:7]=[C:6]12', 'C[C@]1(C)C[C@H](O)C[C@@]2(C)OC(=O)C=C12', '[CH3:27][C@:36]1([CH3:31])[CH2:48][C@H:66](O)[CH2:46][C@@:87]2([CH3:27])O[C:172](=O)[CH:113]=[C:183]12', '14 15 C:10 16.77 -13.76 C:9 15.37 -13.76 C:11 17.32 -9.05 O 20.84 -11.15 O 13.65 -9.74 C:7 18.62 -12.28 C:2 14.86 -11.85 C:4 16.07 -9.74 O 18.62 -10.01 C:8 19.44 -11.15 C:6 17.29 -11.85 C:3 14.86 -10.44 C:1 16.07 -12.56 C:5 17.29 -10.44 13 1 -2 13 2 -1 14 3 -2 4 10 2 12 5 -2 6 10 1 6 11 2 7 12 1 7 13 1 8 12 1 8 14 1 9 10 1 9 14 1 11 13 1 11 14 1', '14 15 C 16.77 -13.76 C 15.37 -13.76 C 17.32 -9.05 O 20.84 -11.15 O 13.65 -9.74 C 18.62 -12.28 C 14.86 -11.85 C 16.07 -9.74 O 18.62 -10.01 C 19.44 -11.15 C 17.29 -11.85 C 14.86 -10.44 C 16.07 -12.56 C 17.29 -10.44 13 1 -2 13 2 -1 14 3 -2 4 10 2 12 5 -2 6 10 1 6 11 2 7 12 1 7 13 1 8 12 1 8 14 1 9 10 1 9 14 1 11 13 1 11 14 1', '14 15 C:27 16.77 -13.76 C:31 15.37 -13.76 C:27 17.32 -9.05 O 20.84 -11.15 O 13.65 -9.74 C:113 18.62 -12.28 C:48 14.86 -11.85 C:46 16.07 -9.74 O 18.62 -10.01 C:172 19.44 -11.15 C:183 17.29 -11.85 C:66 14.86 -10.44 C:36 16.07 -12.56 C:87 17.29 -10.44 13 1 -2 13 2 -1 14 3 -2 4 10 2 12 5 -2 6 10 1 6 11 2 7 12 1 7 13 1 8 12 1 8 14 1 9 10 1 9 14 1 11 13 1 11 14 1', 'C11H16O3', 196.116, 'P', 'fo09_462_5', 5016, '', '', '1', 34, NULL, NULL),
(20060, 'Phyperunolide E', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@:20]([CH3:21])(O)[C@:17]4(O)[CH2:16][CH2:15][C@@:14]5(O)[C@:8]3([H])[CH2:7][C@H:6]1O[C@:5]12[C@@H:4](O)[C@@H:3](O)[CH2:2][C:1](=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][CH2:12][C@:13]45[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O6', '[H][C@]6([C@](C)(O)[C@]4(O)CC[C@@]5(O)[C@]3([H])C[C@H]1O[C@]12[C@@H](O)[C@@H](O)CC(=O)[C@]2(C)[C@@]3([H])CC[C@]45C)CC(C)=C(C)C(=O)O6', '[H][C@:82]6([C@:79]([CH3:20])(O)[C@:88]4(O)[CH2:37][CH2:33][C@@:82]5(O)[C@:35]3([H])[CH2:27][C@H:60]1O[C@:65]12[C@@H:79](O)[C@@H:69](O)[CH2:44][C:211](=O)[C@:51]2([CH3:15])[C@@:37]3([H])[CH2:22][CH2:30][C@:55]45[CH3:21])[CH2:35][C:151]([CH3:20])=[C:121]([CH3:13])[C:167](=O)O6', '40 45 H 20.54 -9.97 H 14.87 -13.51 H 16.11 -12.10 C:28 22.76 -6.01 C:27 24.62 -8.09 C:21 18.85 -7.91 C:18 17.40 -9.64 C:19 13.56 -11.75 O 23.78 -10.73 O 12.31 -11.09 O 9.91 -15.42 O 12.31 -16.84 O 17.81 -8.64 O 18.23 -11.93 O 17.40 -13.85 C:11 14.87 -11.06 C:12 16.11 -10.33 C:16 19.54 -11.75 C:15 18.71 -12.87 C:2 11.11 -13.21 C:23 20.99 -7.63 C:7 16.11 -14.70 O 21.51 -10.03 O 13.61 -16.12 C:24 22.33 -7.34 C:25 23.27 -8.38 C:26 22.86 -9.73 C:1 12.31 -12.46 C:3 11.11 -14.70 C:4 12.32 -15.44 C:6 14.87 -15.44 C:22 20.54 -8.95 C:20 19.15 -9.25 C:9 14.87 -12.46 C:8 16.11 -13.21 C:13 17.40 -11.06 C:10 13.56 -13.21 C:17 18.71 -10.61 C:14 17.40 -12.46 C:5 13.56 -14.70 32 1 -2 34 2 -2 35 3 -1 4 25 1 5 26 1 33 6 -2 36 7 -1 37 8 -1 9 27 2 10 28 2 29 11 -1 30 12 -1 33 13 -1 38 14 -1 39 15 -2 16 17 1 16 34 1 17 36 1 18 19 1 18 38 1 19 39 1 20 28 1 20 29 1 21 25 1 21 32 1 22 31 1 22 35 1 23 27 1 23 32 1 31 24 -1 40 24 -1 25 26 2 26 27 1 28 37 1 29 30 1 30 40 1 31 40 1 32 33 1 33 38 1 34 35 1 34 37 1 35 39 1 36 38 1 36 39 1 37 40 1', '40 45 H 20.54 -9.97 H 14.87 -13.51 H 16.11 -12.10 C 22.76 -6.01 C 24.62 -8.09 C 18.85 -7.91 C 17.40 -9.64 C 13.56 -11.75 O 23.78 -10.73 O 12.31 -11.09 O 9.91 -15.42 O 12.31 -16.84 O 17.81 -8.64 O 18.23 -11.93 O 17.40 -13.85 C 14.87 -11.06 C 16.11 -10.33 C 19.54 -11.75 C 18.71 -12.87 C 11.11 -13.21 C 20.99 -7.63 C 16.11 -14.70 O 21.51 -10.03 O 13.61 -16.12 C 22.33 -7.34 C 23.27 -8.38 C 22.86 -9.73 C 12.31 -12.46 C 11.11 -14.70 C 12.32 -15.44 C 14.87 -15.44 C 20.54 -8.95 C 19.15 -9.25 C 14.87 -12.46 C 16.11 -13.21 C 17.40 -11.06 C 13.56 -13.21 C 18.71 -10.61 C 17.40 -12.46 C 13.56 -14.70 32 1 -2 34 2 -2 35 3 -1 4 25 1 5 26 1 33 6 -2 36 7 -1 37 8 -1 9 27 2 10 28 2 29 11 -1 30 12 -1 33 13 -1 38 14 -1 39 15 -2 16 17 1 16 34 1 17 36 1 18 19 1 18 38 1 19 39 1 20 28 1 20 29 1 21 25 1 21 32 1 22 31 1 22 35 1 23 27 1 23 32 1 31 24 -1 40 24 -1 25 26 2 26 27 1 28 37 1 29 30 1 30 40 1 31 40 1 32 33 1 33 38 1 34 35 1 34 37 1 35 39 1 36 38 1 36 39 1 37 40 1', '40 45 H 20.54 -9.97 H 14.87 -13.51 H 16.11 -12.10 C:20 22.76 -6.01 C:13 24.62 -8.09 C:20 18.85 -7.91 C:21 17.40 -9.64 C:15 13.56 -11.75 O 23.78 -10.73 O 12.31 -11.09 O 9.91 -15.42 O 12.31 -16.84 O 17.81 -8.64 O 18.23 -11.93 O 17.40 -13.85 C:22 14.87 -11.06 C:30 16.11 -10.33 C:37 19.54 -11.75 C:33 18.71 -12.87 C:44 11.11 -13.21 C:35 20.99 -7.63 C:27 16.11 -14.70 O 21.51 -10.03 O 13.61 -16.12 C:151 22.33 -7.34 C:121 23.27 -8.38 C:167 22.86 -9.73 C:211 12.31 -12.46 C:69 11.11 -14.70 C:79 12.32 -15.44 C:60 14.87 -15.44 C:82 20.54 -8.95 C:79 19.15 -9.25 C:37 14.87 -12.46 C:35 16.11 -13.21 C:55 17.40 -11.06 C:51 13.56 -13.21 C:88 18.71 -10.61 C:82 17.40 -12.46 C:65 13.56 -14.70 32 1 -2 34 2 -2 35 3 -1 4 25 1 5 26 1 33 6 -2 36 7 -1 37 8 -1 9 27 2 10 28 2 29 11 -1 30 12 -1 33 13 -1 38 14 -1 39 15 -2 16 17 1 16 34 1 17 36 1 18 19 1 18 38 1 19 39 1 20 28 1 20 29 1 21 25 1 21 32 1 22 31 1 22 35 1 23 27 1 23 32 1 31 24 -1 40 24 -1 25 26 2 26 27 1 28 37 1 29 30 1 30 40 1 31 40 1 32 33 1 33 38 1 34 35 1 34 37 1 35 39 1 36 38 1 36 39 1 37 40 1', 'C28H40O9', 520.318, 'P', 'fo09_462_16', 5016, '', '', '1', 34, NULL, NULL),
(20061, 'Phyperunolide F', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@:20]([CH3:21])(O)[C@:17]4(O)[CH2:16][CH2:15][C@@:14]5(O)[C@:8]3([H])[CH2:7][C@H:6]1O[C@:5]12[C@@H:4](O)[C@@H:3](O[CH2:3001][CH3:3002])[CH2:2][C:1](=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][CH2:12][C@:13]45[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O6', '[H][C@]6([C@](C)(O)[C@]4(O)CC[C@@]5(O)[C@]3([H])C[C@H]1O[C@]12[C@@H](O)[C@@H](OCC)CC(=O)[C@]2(C)[C@@]3([H])CC[C@]45C)CC(C)=C(C)C(=O)O6', '[H][C@:82]6([C@:79]([CH3:20])(O)[C@:88]4(O)[CH2:37][CH2:33][C@@:82]5(O)[C@:35]3([H])[CH2:27][C@H:59]1O[C@:65]12[C@@H:75](O)[C@@H:77](O[CH2:64][CH3:16])[CH2:42][C:210](=O)[C@:51]2([CH3:15])[C@@:37]3([H])[CH2:22][CH2:30][C@:55]45[CH3:21])[CH2:35][C:151]([CH3:20])=[C:121]([CH3:13])[C:167](=O)O6', '42 47 H 21.76 -9.97 H 16.09 -13.51 H 17.33 -12.10 C:3002 8.70 -15.46 C:28 23.98 -6.01 C:27 25.84 -8.09 C:21 20.07 -7.91 C:18 18.62 -9.64 C:19 14.78 -11.75 O 25.00 -10.73 O 13.54 -11.09 O 13.53 -16.84 O 19.03 -8.64 O 19.45 -11.93 O 18.62 -13.85 C:3001 9.90 -14.74 C:11 16.09 -11.06 C:12 17.33 -10.33 C:16 20.76 -11.75 C:15 19.93 -12.87 C:2 12.33 -13.21 C:23 22.21 -7.63 C:7 17.33 -14.70 O 11.13 -15.42 O 22.73 -10.03 O 14.83 -16.12 C:24 23.55 -7.34 C:25 24.49 -8.38 C:26 24.08 -9.73 C:1 13.54 -12.46 C:3 12.33 -14.70 C:4 13.54 -15.44 C:6 16.09 -15.44 C:22 21.76 -8.95 C:20 20.37 -9.25 C:9 16.09 -12.46 C:8 17.33 -13.21 C:13 18.62 -11.06 C:10 14.78 -13.21 C:17 19.93 -10.61 C:14 18.62 -12.46 C:5 14.78 -14.70 34 1 -2 36 2 -2 37 3 -1 4 16 1 5 27 1 6 28 1 35 7 -2 38 8 -1 39 9 -1 10 29 2 11 30 2 32 12 -1 35 13 -1 40 14 -1 41 15 -2 16 24 1 17 18 1 17 36 1 18 38 1 19 20 1 19 40 1 20 41 1 21 30 1 21 31 1 22 27 1 22 34 1 23 33 1 23 37 1 31 24 -1 25 29 1 25 34 1 33 26 -1 42 26 -1 27 28 2 28 29 1 30 39 1 31 32 1 32 42 1 33 42 1 34 35 1 35 40 1 36 37 1 36 39 1 37 41 1 38 40 1 38 41 1 39 42 1', '42 47 H 21.76 -9.97 H 16.09 -13.51 H 17.33 -12.10 C 8.70 -15.46 C 23.98 -6.01 C 25.84 -8.09 C 20.07 -7.91 C 18.62 -9.64 C 14.78 -11.75 O 25.00 -10.73 O 13.54 -11.09 O 13.53 -16.84 O 19.03 -8.64 O 19.45 -11.93 O 18.62 -13.85 C 9.90 -14.74 C 16.09 -11.06 C 17.33 -10.33 C 20.76 -11.75 C 19.93 -12.87 C 12.33 -13.21 C 22.21 -7.63 C 17.33 -14.70 O 11.13 -15.42 O 22.73 -10.03 O 14.83 -16.12 C 23.55 -7.34 C 24.49 -8.38 C 24.08 -9.73 C 13.54 -12.46 C 12.33 -14.70 C 13.54 -15.44 C 16.09 -15.44 C 21.76 -8.95 C 20.37 -9.25 C 16.09 -12.46 C 17.33 -13.21 C 18.62 -11.06 C 14.78 -13.21 C 19.93 -10.61 C 18.62 -12.46 C 14.78 -14.70 34 1 -2 36 2 -2 37 3 -1 4 16 1 5 27 1 6 28 1 35 7 -2 38 8 -1 39 9 -1 10 29 2 11 30 2 32 12 -1 35 13 -1 40 14 -1 41 15 -2 16 24 1 17 18 1 17 36 1 18 38 1 19 20 1 19 40 1 20 41 1 21 30 1 21 31 1 22 27 1 22 34 1 23 33 1 23 37 1 31 24 -1 25 29 1 25 34 1 33 26 -1 42 26 -1 27 28 2 28 29 1 30 39 1 31 32 1 32 42 1 33 42 1 34 35 1 35 40 1 36 37 1 36 39 1 37 41 1 38 40 1 38 41 1 39 42 1', '42 47 H 21.76 -9.97 H 16.09 -13.51 H 17.33 -12.10 C:16 8.70 -15.46 C:20 23.98 -6.01 C:13 25.84 -8.09 C:20 20.07 -7.91 C:21 18.62 -9.64 C:15 14.78 -11.75 O 25.00 -10.73 O 13.54 -11.09 O 13.53 -16.84 O 19.03 -8.64 O 19.45 -11.93 O 18.62 -13.85 C:64 9.90 -14.74 C:22 16.09 -11.06 C:30 17.33 -10.33 C:37 20.76 -11.75 C:33 19.93 -12.87 C:42 12.33 -13.21 C:35 22.21 -7.63 C:27 17.33 -14.70 O 11.13 -15.42 O 22.73 -10.03 O 14.83 -16.12 C:151 23.55 -7.34 C:121 24.49 -8.38 C:167 24.08 -9.73 C:210 13.54 -12.46 C:77 12.33 -14.70 C:75 13.54 -15.44 C:59 16.09 -15.44 C:82 21.76 -8.95 C:79 20.37 -9.25 C:37 16.09 -12.46 C:35 17.33 -13.21 C:55 18.62 -11.06 C:51 14.78 -13.21 C:88 19.93 -10.61 C:82 18.62 -12.46 C:65 14.78 -14.70 34 1 -2 36 2 -2 37 3 -1 4 16 1 5 27 1 6 28 1 35 7 -2 38 8 -1 39 9 -1 10 29 2 11 30 2 32 12 -1 35 13 -1 40 14 -1 41 15 -2 16 24 1 17 18 1 17 36 1 18 38 1 19 20 1 19 40 1 20 41 1 21 30 1 21 31 1 22 27 1 22 34 1 23 33 1 23 37 1 31 24 -1 25 29 1 25 34 1 33 26 -1 42 26 -1 27 28 2 28 29 1 30 39 1 31 32 1 32 42 1 33 42 1 34 35 1 35 40 1 36 37 1 36 39 1 37 41 1 38 40 1 38 41 1 39 42 1', 'C30H44O9', 548.339, 'P', 'fo09_462_17', 5016, '', '', '1', 34, 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
(20062, 'Coagulin S', '(20S*,22R*)-5 ,6 ,14 ,15 ,17 ,20,27-Heptahydroxy-1-oxowith-24-enolide', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@:20]([CH3:21])(O)[C@:17]3(O)[CH2:16][C@H:15](O)[C@@:14]4(O)[C@:8]2([H])[CH2:7][C@@H:6](O)[C@@:5]1(O)[CH2:4][CH2:3][CH2:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O)[C:26](=O)O5', '[H][C@]5([C@](C)(O)[C@]3(O)C[C@H](O)[C@@]4(O)[C@]2([H])C[C@@H](O)[C@@]1(O)CCCC(=O)[C@]1(C)[C@@]2([H])CC[C@]34C)CC(C)=C(CO)C(=O)O5', '[H][C@:82]5([C@:79]([CH3:20])(O)[C@:89]3(O)[CH2:48][C@H:76](O)[C@@:84]4(O)[C@:33]2([H])[CH2:33][C@@H:73](O)[C@@:78]1(O)[CH2:36][CH2:34][CH2:40][C:218](=O)[C@:53]1([CH3:15])[C@@:30]2([H])[CH2:23][CH2:34][C@:55]34[CH3:20])[CH2:33][C:155]([CH3:21])=[C:127]([CH2:56]O)[C:167](=O)O5', '41 45 H 19.48 -9.93 H 13.81 -13.51 H 15.05 -12.10 C:28 21.72 -5.99 C:21 17.78 -7.87 C:18 16.37 -9.60 C:19 12.50 -11.73 O 22.74 -10.71 O 11.27 -11.07 O 24.50 -9.08 O 13.79 -16.82 O 18.06 -14.19 O 16.77 -8.61 O 12.53 -16.07 O 17.24 -11.90 O 16.37 -13.83 C:27 23.59 -8.06 C:3 10.03 -14.69 C:2 10.03 -13.20 C:4 11.27 -15.44 C:11 13.81 -11.04 C:12 15.05 -10.30 C:23 19.92 -7.60 C:7 15.05 -14.69 C:16 18.48 -11.73 O 20.45 -10.00 C:24 21.28 -7.31 C:26 21.81 -9.69 C:1 11.27 -12.45 C:25 22.23 -8.34 C:6 13.81 -15.44 C:15 17.65 -12.87 C:22 19.48 -8.92 C:20 18.09 -9.22 C:9 13.81 -12.45 C:8 15.05 -13.20 C:13 16.37 -11.04 C:10 12.50 -13.20 C:5 12.50 -14.69 C:17 17.65 -10.59 C:14 16.35 -12.45 33 1 -2 35 2 -2 36 3 -1 4 27 1 34 5 -2 37 6 -1 38 7 -1 8 28 2 9 29 2 10 17 1 31 11 -1 32 12 -2 34 13 -1 39 14 -2 40 15 -1 41 16 -2 17 30 1 18 19 1 18 20 1 19 29 1 20 39 1 21 22 1 21 35 1 22 37 1 23 27 1 23 33 1 24 31 1 24 36 1 25 32 1 25 40 1 26 28 1 26 33 1 27 30 2 28 30 1 29 38 1 31 39 1 32 41 1 33 34 1 34 40 1 35 36 1 35 38 1 36 41 1 37 40 1 37 41 1 38 39 1', '41 45 H 19.48 -9.93 H 13.81 -13.51 H 15.05 -12.10 C 21.72 -5.99 C 17.78 -7.87 C 16.37 -9.60 C 12.50 -11.73 O 22.74 -10.71 O 11.27 -11.07 O 24.50 -9.08 O 13.79 -16.82 O 18.06 -14.19 O 16.77 -8.61 O 12.53 -16.07 O 17.24 -11.90 O 16.37 -13.83 C 23.59 -8.06 C 10.03 -14.69 C 10.03 -13.20 C 11.27 -15.44 C 13.81 -11.04 C 15.05 -10.30 C 19.92 -7.60 C 15.05 -14.69 C 18.48 -11.73 O 20.45 -10.00 C 21.28 -7.31 C 21.81 -9.69 C 11.27 -12.45 C 22.23 -8.34 C 13.81 -15.44 C 17.65 -12.87 C 19.48 -8.92 C 18.09 -9.22 C 13.81 -12.45 C 15.05 -13.20 C 16.37 -11.04 C 12.50 -13.20 C 12.50 -14.69 C 17.65 -10.59 C 16.35 -12.45 33 1 -2 35 2 -2 36 3 -1 4 27 1 34 5 -2 37 6 -1 38 7 -1 8 28 2 9 29 2 10 17 1 31 11 -1 32 12 -2 34 13 -1 39 14 -2 40 15 -1 41 16 -2 17 30 1 18 19 1 18 20 1 19 29 1 20 39 1 21 22 1 21 35 1 22 37 1 23 27 1 23 33 1 24 31 1 24 36 1 25 32 1 25 40 1 26 28 1 26 33 1 27 30 2 28 30 1 29 38 1 31 39 1 32 41 1 33 34 1 34 40 1 35 36 1 35 38 1 36 41 1 37 40 1 37 41 1 38 39 1', '41 45 H 19.48 -9.93 H 13.81 -13.51 H 15.05 -12.10 C:21 21.72 -5.99 C:20 17.78 -7.87 C:20 16.37 -9.60 C:15 12.50 -11.73 O 22.74 -10.71 O 11.27 -11.07 O 24.50 -9.08 O 13.79 -16.82 O 18.06 -14.19 O 16.77 -8.61 O 12.53 -16.07 O 17.24 -11.90 O 16.37 -13.83 C:56 23.59 -8.06 C:34 10.03 -14.69 C:40 10.03 -13.20 C:36 11.27 -15.44 C:23 13.81 -11.04 C:34 15.05 -10.30 C:33 19.92 -7.60 C:33 15.05 -14.69 C:48 18.48 -11.73 O 20.45 -10.00 C:155 21.28 -7.31 C:167 21.81 -9.69 C:218 11.27 -12.45 C:127 22.23 -8.34 C:73 13.81 -15.44 C:76 17.65 -12.87 C:82 19.48 -8.92 C:79 18.09 -9.22 C:30 13.81 -12.45 C:33 15.05 -13.20 C:55 16.37 -11.04 C:53 12.50 -13.20 C:78 12.50 -14.69 C:89 17.65 -10.59 C:84 16.35 -12.45 33 1 -2 35 2 -2 36 3 -1 4 27 1 34 5 -2 37 6 -1 38 7 -1 8 28 2 9 29 2 10 17 1 31 11 -1 32 12 -2 34 13 -1 39 14 -2 40 15 -1 41 16 -2 17 30 1 18 19 1 18 20 1 19 29 1 20 39 1 21 22 1 21 35 1 22 37 1 23 27 1 23 33 1 24 31 1 24 36 1 25 32 1 25 40 1 26 28 1 26 33 1 27 30 2 28 30 1 29 38 1 31 39 1 32 41 1 33 34 1 34 40 1 35 36 1 35 38 1 36 41 1 37 40 1 37 41 1 38 39 1', 'C28H42O10', 538.317, 'D', 'hca03_607_2', 5017, 'Error in the structure C-21 is Me and not OMe', '', '1', 34, NULL, NULL),
(20063, 'Withaphysalin P', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@:20]3([CH3:21])O[C:18](=O)[C@:13]4(O)[CH2:12][CH2:11][C@@:9]2([H])[C@@:8]([H])([CH2:7][CH:6]=[C:5]1[CH2:4][CH:3]=[CH:2][C:1](=O)[C@@:10]12[CH3:19])[C:14](=O)[CH2:15][CH2:16][C@:17]34[H])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O5', '[H][C@]5([C@]3(C)OC(=O)[C@]4(O)CC[C@@]2([H])[C@@]([H])(CC=C1CC=CC(=O)[C@@]12C)C(=O)CC[C@]34[H])CC(C)=C(C)C(=O)O5', '[H][C@:76]5([C@:83]3([CH3:23])O[C:180](=O)[C@:77]4(O)[CH2:27][CH2:28][C@@:36]2([H])[C@@:52]([H])([CH2:27][CH:122]=[C:136]1[CH2:33][CH:146]=[CH:127][C:204](=O)[C@@:51]12[CH3:18])[C:217](=O)[CH2:33][CH2:21][C@:60]34[H])[CH2:31][C:148]([CH3:20])=[C:121]([CH3:12])[C:164](=O)O5', '39 43 H 19.30 -10.22 H 16.02 -13.54 H 14.74 -14.87 H 17.42 -11.91 C:28 21.45 -5.97 C:27 23.50 -8.03 C:19 13.45 -13.18 C:21 18.32 -8.18 O 12.25 -12.42 O 17.71 -15.87 O 22.77 -10.86 O 14.54 -8.52 O 16.06 -12.00 C:3 10.99 -16.11 C:2 10.99 -14.63 C:6 14.74 -16.87 C:4 12.25 -16.87 C:15 18.28 -13.37 C:7 16.02 -16.11 C:16 18.32 -11.96 C:11 14.40 -12.57 C:12 14.81 -11.27 C:23 19.66 -7.77 O 20.32 -10.22 O 16.98 -8.63 C:24 21.06 -7.37 C:25 22.11 -8.41 C:1 12.25 -13.86 C:14 17.36 -14.37 C:26 21.75 -9.84 C:18 15.81 -9.24 C:5 13.45 -16.11 C:22 19.30 -9.19 C:8 16.02 -14.63 C:9 14.74 -13.86 C:17 17.42 -10.86 C:10 13.45 -14.63 C:20 17.86 -9.57 C:13 16.06 -10.59 33 1 -2 34 2 -1 35 3 -2 36 4 -2 5 26 1 6 27 1 37 7 -1 38 8 -2 9 28 2 10 29 2 11 30 2 12 31 2 39 13 -2 14 15 2 14 17 1 15 28 1 16 19 1 16 32 2 17 32 1 18 20 1 18 29 1 19 34 1 20 36 1 21 22 1 21 35 1 22 39 1 23 26 1 23 33 1 24 30 1 24 33 1 25 31 1 25 38 1 26 27 2 27 30 1 28 37 1 29 34 1 31 39 1 32 37 1 33 38 1 34 35 1 35 37 1 36 38 1 36 39 1', '39 43 H 19.30 -10.22 H 16.02 -13.54 H 14.74 -14.87 H 17.42 -11.91 C 21.45 -5.97 C 23.50 -8.03 C 13.45 -13.18 C 18.32 -8.18 O 12.25 -12.42 O 17.71 -15.87 O 22.77 -10.86 O 14.54 -8.52 O 16.06 -12.00 C 10.99 -16.11 C 10.99 -14.63 C 14.74 -16.87 C 12.25 -16.87 C 18.28 -13.37 C 16.02 -16.11 C 18.32 -11.96 C 14.40 -12.57 C 14.81 -11.27 C 19.66 -7.77 O 20.32 -10.22 O 16.98 -8.63 C 21.06 -7.37 C 22.11 -8.41 C 12.25 -13.86 C 17.36 -14.37 C 21.75 -9.84 C 15.81 -9.24 C 13.45 -16.11 C 19.30 -9.19 C 16.02 -14.63 C 14.74 -13.86 C 17.42 -10.86 C 13.45 -14.63 C 17.86 -9.57 C 16.06 -10.59 33 1 -2 34 2 -1 35 3 -2 36 4 -2 5 26 1 6 27 1 37 7 -1 38 8 -2 9 28 2 10 29 2 11 30 2 12 31 2 39 13 -2 14 15 2 14 17 1 15 28 1 16 19 1 16 32 2 17 32 1 18 20 1 18 29 1 19 34 1 20 36 1 21 22 1 21 35 1 22 39 1 23 26 1 23 33 1 24 30 1 24 33 1 25 31 1 25 38 1 26 27 2 27 30 1 28 37 1 29 34 1 31 39 1 32 37 1 33 38 1 34 35 1 35 37 1 36 38 1 36 39 1', '39 43 H 19.30 -10.22 H 16.02 -13.54 H 14.74 -14.87 H 17.42 -11.91 C:20 21.45 -5.97 C:12 23.50 -8.03 C:18 13.45 -13.18 C:23 18.32 -8.18 O 12.25 -12.42 O 17.71 -15.87 O 22.77 -10.86 O 14.54 -8.52 O 16.06 -12.00 C:146 10.99 -16.11 C:127 10.99 -14.63 C:122 14.74 -16.87 C:33 12.25 -16.87 C:33 18.28 -13.37 C:27 16.02 -16.11 C:21 18.32 -11.96 C:28 14.40 -12.57 C:27 14.81 -11.27 C:31 19.66 -7.77 O 20.32 -10.22 O 16.98 -8.63 C:148 21.06 -7.37 C:121 22.11 -8.41 C:204 12.25 -13.86 C:217 17.36 -14.37 C:164 21.75 -9.84 C:180 15.81 -9.24 C:136 13.45 -16.11 C:76 19.30 -9.19 C:52 16.02 -14.63 C:36 14.74 -13.86 C:60 17.42 -10.86 C:51 13.45 -14.63 C:83 17.86 -9.57 C:77 16.06 -10.59 33 1 -2 34 2 -1 35 3 -2 36 4 -2 5 26 1 6 27 1 37 7 -1 38 8 -2 9 28 2 10 29 2 11 30 2 12 31 2 39 13 -2 14 15 2 14 17 1 15 28 1 16 19 1 16 32 2 17 32 1 18 20 1 18 29 1 19 34 1 20 36 1 21 22 1 21 35 1 22 39 1 23 26 1 23 33 1 24 30 1 24 33 1 25 31 1 25 38 1 26 27 2 27 30 1 28 37 1 29 34 1 31 39 1 32 37 1 33 38 1 34 35 1 35 37 1 36 38 1 36 39 1', 'C28H34O7', 482.327, 'C', 'hca07_1406_1', 5018, '', '', '1', 34, NULL, NULL),
(20064, '18-O-Acetylwithaphysalin C', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@:20]3([CH3:21])O[C@H:18](O[C:18001]([CH3:18002])=O)[C@@:13]45[CH2:12][CH2:11][CH:9]2[C@@:8]([H])([CH2:7][CH:6]=[C:5]1[CH2:4][CH:3]=[CH:2][C:1](=O)[C@@:10]12[CH3:19])[C@:14](O)([CH2:15][CH2:16][C@:17]34[H])O5)[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O6', '[H][C@]6([C@]3(C)O[C@H](OC(C)=O)[C@@]45CCC2[C@@]([H])(CC=C1CC=CC(=O)[C@@]12C)[C@](O)(CC[C@]34[H])O5)CC(C)=C(C)C(=O)O6', '[H][C@:78]6([C@:88]3([CH3:25])O[C@H:105](O[C:170]([CH3:21])=O)[C@@:81]45[CH2:45][CH2:26][CH:43]2[C@@:48]([H])([CH2:27][CH:125]=[C:135]1[CH2:33][CH:145]=[CH:128][C:204](=O)[C@@:53]12[CH3:18])[C@:101](O)([CH2:28][CH2:15][C@:56]34[H])O5)[CH2:31][C:149]([CH3:21])=[C:121]([CH3:12])[C:166](=O)O6', '41 46 H 19.26 -10.21 H 16.08 -13.46 H 17.45 -11.86 C:18002 13.50 -6.42 C:28 21.37 -6.09 C:27 23.37 -8.09 C:19 13.58 -13.10 C:21 18.32 -8.23 O 15.95 -6.47 O 12.40 -12.36 O 22.65 -10.84 O 17.73 -15.72 C:3 11.18 -15.95 C:2 11.18 -14.52 C:6 14.85 -16.70 C:4 12.40 -16.70 C:11 14.51 -12.50 C:7 16.08 -15.95 C:12 14.92 -11.23 C:16 18.32 -11.91 C:15 18.28 -13.28 C:23 19.62 -7.84 O 14.65 -8.57 O 20.27 -10.21 O 17.01 -8.67 O 16.97 -12.50 C:18001 14.69 -7.14 C:24 21.00 -7.45 C:25 22.02 -8.46 C:1 12.40 -13.78 C:26 21.66 -9.84 C:5 13.58 -15.95 C:18 15.88 -9.26 C:9 14.85 -13.78 C:22 19.26 -9.21 C:8 16.08 -14.52 C:17 17.45 -10.84 C:10 13.58 -14.52 C:20 17.88 -9.58 C:14 17.39 -14.27 C:13 16.13 -10.58 35 1 -2 36 2 -1 37 3 -2 4 27 1 5 28 1 6 29 1 38 7 -1 39 8 -2 9 27 2 10 30 2 11 31 2 40 12 -2 13 14 2 13 16 1 14 30 1 15 18 1 15 32 2 16 32 1 17 19 1 17 34 1 18 36 1 19 41 1 20 21 1 20 37 1 21 40 1 22 28 1 22 35 1 23 27 1 33 23 -1 24 31 1 24 35 1 25 33 1 25 39 1 40 26 -1 41 26 -1 28 29 2 29 31 1 30 38 1 32 38 1 41 33 -1 34 36 1 34 38 1 35 39 1 36 40 1 37 39 1 37 41 1', '41 46 H 19.26 -10.21 H 16.08 -13.46 H 17.45 -11.86 C 13.50 -6.42 C 21.37 -6.09 C 23.37 -8.09 C 13.58 -13.10 C 18.32 -8.23 O 15.95 -6.47 O 12.40 -12.36 O 22.65 -10.84 O 17.73 -15.72 C 11.18 -15.95 C 11.18 -14.52 C 14.85 -16.70 C 12.40 -16.70 C 14.51 -12.50 C 16.08 -15.95 C 14.92 -11.23 C 18.32 -11.91 C 18.28 -13.28 C 19.62 -7.84 O 14.65 -8.57 O 20.27 -10.21 O 17.01 -8.67 O 16.97 -12.50 C 14.69 -7.14 C 21.00 -7.45 C 22.02 -8.46 C 12.40 -13.78 C 21.66 -9.84 C 13.58 -15.95 C 15.88 -9.26 C 14.85 -13.78 C 19.26 -9.21 C 16.08 -14.52 C 17.45 -10.84 C 13.58 -14.52 C 17.88 -9.58 C 17.39 -14.27 C 16.13 -10.58 35 1 -2 36 2 -1 37 3 -2 4 27 1 5 28 1 6 29 1 38 7 -1 39 8 -2 9 27 2 10 30 2 11 31 2 40 12 -2 13 14 2 13 16 1 14 30 1 15 18 1 15 32 2 16 32 1 17 19 1 17 34 1 18 36 1 19 41 1 20 21 1 20 37 1 21 40 1 22 28 1 22 35 1 23 27 1 33 23 -1 24 31 1 24 35 1 25 33 1 25 39 1 40 26 -1 41 26 -1 28 29 2 29 31 1 30 38 1 32 38 1 41 33 -1 34 36 1 34 38 1 35 39 1 36 40 1 37 39 1 37 41 1', '41 46 H 19.26 -10.21 H 16.08 -13.46 H 17.45 -11.86 C:21 13.50 -6.42 C:21 21.37 -6.09 C:12 23.37 -8.09 C:18 13.58 -13.10 C:25 18.32 -8.23 O 15.95 -6.47 O 12.40 -12.36 O 22.65 -10.84 O 17.73 -15.72 C:145 11.18 -15.95 C:128 11.18 -14.52 C:125 14.85 -16.70 C:33 12.40 -16.70 C:26 14.51 -12.50 C:27 16.08 -15.95 C:45 14.92 -11.23 C:15 18.32 -11.91 C:28 18.28 -13.28 C:31 19.62 -7.84 O 14.65 -8.57 O 20.27 -10.21 O 17.01 -8.67 O 16.97 -12.50 C:170 14.69 -7.14 C:149 21.00 -7.45 C:121 22.02 -8.46 C:204 12.40 -13.78 C:166 21.66 -9.84 C:135 13.58 -15.95 C:105 15.88 -9.26 C:43 14.85 -13.78 C:78 19.26 -9.21 C:48 16.08 -14.52 C:56 17.45 -10.84 C:53 13.58 -14.52 C:88 17.88 -9.58 C:101 17.39 -14.27 C:81 16.13 -10.58 35 1 -2 36 2 -1 37 3 -2 4 27 1 5 28 1 6 29 1 38 7 -1 39 8 -2 9 27 2 10 30 2 11 31 2 40 12 -2 13 14 2 13 16 1 14 30 1 15 18 1 15 32 2 16 32 1 17 19 1 17 34 1 18 36 1 19 41 1 20 21 1 20 37 1 21 40 1 22 28 1 22 35 1 23 27 1 33 23 -1 24 31 1 24 35 1 25 33 1 25 39 1 40 26 -1 41 26 -1 28 29 2 29 31 1 30 38 1 32 38 1 41 33 -1 34 36 1 34 38 1 35 39 1 36 40 1 37 39 1 37 41 1', 'C30H38O8', 526.34, 'C', 'hca07_1406_2', 5018, '', '', '1', 34, NULL, NULL),
(20065, '14,18-Di-O-acetylwithaphysalin C', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@:20]3([CH3:21])O[C@H:18](O[C:18001]([CH3:18002])=O)[C@@:13]45[CH2:12][CH2:11][CH:9]2[C@@:8]([H])([CH2:7][CH:6]=[C:5]1[CH2:4][CH:3]=[CH:2][C:1](=O)[C@@:10]12[CH3:19])[C@:14](O[C:14001]([CH3:14002])=O)([CH2:15][CH2:16][C@:17]34[H])O5)[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O6', '[H][C@]6([C@]3(C)O[C@H](OC(C)=O)[C@@]45CCC2[C@@]([H])(CC=C1CC=CC(=O)[C@@]12C)[C@](OC(C)=O)(CC[C@]34[H])O5)CC(C)=C(C)C(=O)O6', '[H][C@:78]6([C@:88]3([CH3:26])O[C@H:105](O[C:169]([CH3:23])=O)[C@@:82]45[CH2:46][CH2:25][CH:43]2[C@@:41]([H])([CH2:27][CH:124]=[C:136]1[CH2:33][CH:145]=[CH:128][C:204](=O)[C@@:53]12[CH3:18])[C@:109](O[C:170]([CH3:21])=O)([CH2:28][CH2:17][C@:57]34[H])O5)[CH2:32][C:148]([CH3:20])=[C:122]([CH3:12])[C:165](=O)O6', '44 49 H 19.23 -9.82 H 16.03 -13.07 H 17.40 -11.47 C:18002 13.45 -6.03 C:14002 19.23 -17.20 C:28 21.32 -5.70 C:27 23.31 -7.70 C:19 13.53 -12.71 C:21 18.27 -7.84 O 15.90 -6.08 O 20.06 -14.92 O 12.35 -11.97 O 22.59 -10.45 C:3 11.13 -15.57 C:2 11.13 -14.13 C:6 14.80 -16.32 C:4 12.35 -16.32 C:7 16.03 -15.57 C:11 14.46 -12.11 C:16 18.27 -11.52 C:15 18.23 -12.89 C:12 14.87 -10.84 C:23 19.57 -7.45 O 14.60 -8.18 O 17.68 -15.34 O 20.22 -9.82 O 16.96 -8.28 O 16.92 -12.11 C:18001 14.64 -6.75 C:14001 18.99 -15.82 C:24 20.95 -7.06 C:1 12.35 -13.39 C:25 21.96 -8.07 C:26 21.61 -9.45 C:5 13.53 -15.57 C:18 15.83 -8.87 C:9 14.80 -13.39 C:22 19.23 -8.82 C:8 16.03 -14.13 C:17 17.40 -10.45 C:10 13.53 -14.13 C:20 17.83 -9.19 C:14 17.34 -13.88 C:13 16.08 -10.19 38 1 -2 39 2 -1 40 3 -2 4 29 1 5 30 1 6 31 1 7 33 1 41 8 -1 42 9 -2 10 29 2 11 30 2 12 32 2 13 34 2 14 15 2 14 17 1 15 32 1 16 18 1 16 35 2 17 35 1 18 39 1 19 22 1 19 37 1 20 21 1 20 40 1 21 43 1 22 44 1 23 31 1 23 38 1 24 29 1 36 24 -1 25 30 1 43 25 -2 26 34 1 26 38 1 27 36 1 27 42 1 43 28 -1 44 28 -1 31 33 2 32 41 1 33 34 1 35 41 1 44 36 -1 37 39 1 37 41 1 38 42 1 39 43 1 40 42 1 40 44 1', '44 49 H 19.23 -9.82 H 16.03 -13.07 H 17.40 -11.47 C 13.45 -6.03 C 19.23 -17.20 C 21.32 -5.70 C 23.31 -7.70 C 13.53 -12.71 C 18.27 -7.84 O 15.90 -6.08 O 20.06 -14.92 O 12.35 -11.97 O 22.59 -10.45 C 11.13 -15.57 C 11.13 -14.13 C 14.80 -16.32 C 12.35 -16.32 C 16.03 -15.57 C 14.46 -12.11 C 18.27 -11.52 C 18.23 -12.89 C 14.87 -10.84 C 19.57 -7.45 O 14.60 -8.18 O 17.68 -15.34 O 20.22 -9.82 O 16.96 -8.28 O 16.92 -12.11 C 14.64 -6.75 C 18.99 -15.82 C 20.95 -7.06 C 12.35 -13.39 C 21.96 -8.07 C 21.61 -9.45 C 13.53 -15.57 C 15.83 -8.87 C 14.80 -13.39 C 19.23 -8.82 C 16.03 -14.13 C 17.40 -10.45 C 13.53 -14.13 C 17.83 -9.19 C 17.34 -13.88 C 16.08 -10.19 38 1 -2 39 2 -1 40 3 -2 4 29 1 5 30 1 6 31 1 7 33 1 41 8 -1 42 9 -2 10 29 2 11 30 2 12 32 2 13 34 2 14 15 2 14 17 1 15 32 1 16 18 1 16 35 2 17 35 1 18 39 1 19 22 1 19 37 1 20 21 1 20 40 1 21 43 1 22 44 1 23 31 1 23 38 1 24 29 1 36 24 -1 25 30 1 43 25 -2 26 34 1 26 38 1 27 36 1 27 42 1 43 28 -1 44 28 -1 31 33 2 32 41 1 33 34 1 35 41 1 44 36 -1 37 39 1 37 41 1 38 42 1 39 43 1 40 42 1 40 44 1', '44 49 H 19.23 -9.82 H 16.03 -13.07 H 17.40 -11.47 C:23 13.45 -6.03 C:21 19.23 -17.20 C:20 21.32 -5.70 C:12 23.31 -7.70 C:18 13.53 -12.71 C:26 18.27 -7.84 O 15.90 -6.08 O 20.06 -14.92 O 12.35 -11.97 O 22.59 -10.45 C:145 11.13 -15.57 C:128 11.13 -14.13 C:124 14.80 -16.32 C:33 12.35 -16.32 C:27 16.03 -15.57 C:25 14.46 -12.11 C:17 18.27 -11.52 C:28 18.23 -12.89 C:46 14.87 -10.84 C:32 19.57 -7.45 O 14.60 -8.18 O 17.68 -15.34 O 20.22 -9.82 O 16.96 -8.28 O 16.92 -12.11 C:169 14.64 -6.75 C:170 18.99 -15.82 C:148 20.95 -7.06 C:204 12.35 -13.39 C:122 21.96 -8.07 C:165 21.61 -9.45 C:136 13.53 -15.57 C:105 15.83 -8.87 C:43 14.80 -13.39 C:78 19.23 -8.82 C:41 16.03 -14.13 C:57 17.40 -10.45 C:53 13.53 -14.13 C:88 17.83 -9.19 C:109 17.34 -13.88 C:82 16.08 -10.19 38 1 -2 39 2 -1 40 3 -2 4 29 1 5 30 1 6 31 1 7 33 1 41 8 -1 42 9 -2 10 29 2 11 30 2 12 32 2 13 34 2 14 15 2 14 17 1 15 32 1 16 18 1 16 35 2 17 35 1 18 39 1 19 22 1 19 37 1 20 21 1 20 40 1 21 43 1 22 44 1 23 31 1 23 38 1 24 29 1 36 24 -1 25 30 1 43 25 -2 26 34 1 26 38 1 27 36 1 27 42 1 43 28 -1 44 28 -1 31 33 2 32 41 1 33 34 1 35 41 1 44 36 -1 37 39 1 37 41 1 38 42 1 39 43 1 40 42 1 40 44 1', 'C32H40O9', 568.361, 'C', 'hca07_1406_3', 5018, '', '', '1', 34, NULL, NULL),
(20066, 'Withaphysali Q', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]7([C@:20]5([CH3:21])O[C@H:18](O[CH3:18001])[C@:13]46[CH2:12][CH2:11][C@@:9]2([H])[C@@:8]([H])([CH2:7][C@H:6]1O[C@:5]13[CH2:4][C@@H:3](O[CH3:3001])[CH2:2][C:1](=O)[C@:10]23[CH3:19])[C@:14]4([H])[CH2:15][CH2:16][C@:17]56[H])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O7', '[H][C@]7([C@]5(C)O[C@H](OC)[C@]46CC[C@@]2([H])[C@@]([H])(C[C@H]1O[C@]13C[C@@H](OC)CC(=O)[C@]23C)[C@]4([H])CC[C@]56[H])CC(C)=C(C)C(=O)O7', '[H][C@:81]7([C@:85]5([CH3:21])O[C@H:108](O[CH3:56])[C@:58]46[CH2:35][CH2:24][C@@:42]2([H])[C@@:30]([H])([CH2:32][C@H:61]1O[C@:62]13[CH2:36][C@@H:73](O[CH3:56])[CH2:43][C:211](=O)[C@:52]23[CH3:14])[C@:56]4([H])[CH2:26][CH2:26][C@:56]56[H])[CH2:31][C:148]([CH3:20])=[C:122]([CH3:13])[C:166](=O)O7', '42 48 H 21.14 -10.32 H 15.92 -14.43 H 18.50 -14.43 H 19.73 -12.46 H 17.17 -12.99 C:3001 9.65 -15.66 C:18001 16.33 -8.70 C:28 22.38 -5.81 C:27 24.81 -7.21 C:21 19.93 -8.61 C:19 14.59 -12.62 O 13.34 -11.97 O 24.81 -10.02 C:15 19.84 -13.78 C:11 15.92 -11.92 C:16 20.67 -12.62 C:12 17.17 -11.16 C:2 12.07 -14.11 C:23 21.14 -7.91 C:7 17.17 -15.66 C:4 13.34 -16.40 O 10.87 -16.34 O 16.54 -10.08 O 22.38 -10.02 O 18.69 -9.56 O 14.65 -17.06 C:24 22.38 -7.21 C:25 23.60 -7.91 C:1 13.34 -13.36 C:26 23.60 -9.32 C:3 12.07 -15.66 C:6 15.92 -16.40 C:18 17.84 -10.58 C:22 21.14 -9.32 C:9 15.92 -13.36 C:14 18.50 -13.36 C:17 19.93 -11.45 C:8 17.17 -14.11 C:20 19.93 -10.02 C:10 14.59 -14.11 C:5 14.59 -15.66 C:13 18.50 -11.92 34 1 -2 35 2 -2 36 3 -2 37 4 -2 38 5 -1 6 22 1 7 23 1 8 27 1 9 28 1 39 10 -2 40 11 -1 12 29 2 13 30 2 14 16 1 14 36 1 15 17 1 15 35 1 16 37 1 17 42 1 18 29 1 18 31 1 19 27 1 19 34 1 20 32 1 20 38 1 21 31 1 21 41 1 31 22 -1 33 23 -1 24 30 1 24 34 1 25 33 1 25 39 1 32 26 -1 41 26 -1 27 28 2 28 30 1 29 40 1 32 41 1 42 33 -1 34 39 1 35 38 1 35 40 1 36 38 1 36 42 1 37 39 1 37 42 1 40 41 1', '42 48 H 21.14 -10.32 H 15.92 -14.43 H 18.50 -14.43 H 19.73 -12.46 H 17.17 -12.99 C 9.65 -15.66 C 16.33 -8.70 C 22.38 -5.81 C 24.81 -7.21 C 19.93 -8.61 C 14.59 -12.62 O 13.34 -11.97 O 24.81 -10.02 C 19.84 -13.78 C 15.92 -11.92 C 20.67 -12.62 C 17.17 -11.16 C 12.07 -14.11 C 21.14 -7.91 C 17.17 -15.66 C 13.34 -16.40 O 10.87 -16.34 O 16.54 -10.08 O 22.38 -10.02 O 18.69 -9.56 O 14.65 -17.06 C 22.38 -7.21 C 23.60 -7.91 C 13.34 -13.36 C 23.60 -9.32 C 12.07 -15.66 C 15.92 -16.40 C 17.84 -10.58 C 21.14 -9.32 C 15.92 -13.36 C 18.50 -13.36 C 19.93 -11.45 C 17.17 -14.11 C 19.93 -10.02 C 14.59 -14.11 C 14.59 -15.66 C 18.50 -11.92 34 1 -2 35 2 -2 36 3 -2 37 4 -2 38 5 -1 6 22 1 7 23 1 8 27 1 9 28 1 39 10 -2 40 11 -1 12 29 2 13 30 2 14 16 1 14 36 1 15 17 1 15 35 1 16 37 1 17 42 1 18 29 1 18 31 1 19 27 1 19 34 1 20 32 1 20 38 1 21 31 1 21 41 1 31 22 -1 33 23 -1 24 30 1 24 34 1 25 33 1 25 39 1 32 26 -1 41 26 -1 27 28 2 28 30 1 29 40 1 32 41 1 42 33 -1 34 39 1 35 38 1 35 40 1 36 38 1 36 42 1 37 39 1 37 42 1 40 41 1', '42 48 H 21.14 -10.32 H 15.92 -14.43 H 18.50 -14.43 H 19.73 -12.46 H 17.17 -12.99 C:56 9.65 -15.66 C:56 16.33 -8.70 C:20 22.38 -5.81 C:13 24.81 -7.21 C:21 19.93 -8.61 C:14 14.59 -12.62 O 13.34 -11.97 O 24.81 -10.02 C:26 19.84 -13.78 C:24 15.92 -11.92 C:26 20.67 -12.62 C:35 17.17 -11.16 C:43 12.07 -14.11 C:31 21.14 -7.91 C:32 17.17 -15.66 C:36 13.34 -16.40 O 10.87 -16.34 O 16.54 -10.08 O 22.38 -10.02 O 18.69 -9.56 O 14.65 -17.06 C:148 22.38 -7.21 C:122 23.60 -7.91 C:211 13.34 -13.36 C:166 23.60 -9.32 C:73 12.07 -15.66 C:61 15.92 -16.40 C:108 17.84 -10.58 C:81 21.14 -9.32 C:42 15.92 -13.36 C:56 18.50 -13.36 C:56 19.93 -11.45 C:30 17.17 -14.11 C:85 19.93 -10.02 C:52 14.59 -14.11 C:62 14.59 -15.66 C:58 18.50 -11.92 34 1 -2 35 2 -2 36 3 -2 37 4 -2 38 5 -1 6 22 1 7 23 1 8 27 1 9 28 1 39 10 -2 40 11 -1 12 29 2 13 30 2 14 16 1 14 36 1 15 17 1 15 35 1 16 37 1 17 42 1 18 29 1 18 31 1 19 27 1 19 34 1 20 32 1 20 38 1 21 31 1 21 41 1 31 22 -1 33 23 -1 24 30 1 24 34 1 25 33 1 25 39 1 32 26 -1 41 26 -1 27 28 2 28 30 1 29 40 1 32 41 1 42 33 -1 34 39 1 35 38 1 35 40 1 36 38 1 36 42 1 37 39 1 37 42 1 40 41 1', 'C30H42O7', 514.357, 'C', 'hca07_1406_4', 5018, '', '', '1', 34, NULL, NULL),
(20067, 'Withaphysalin R', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@:20]4([CH3:21])O[C@H:18](O[CH3:18001])[C@:13]35[CH2:12][CH2:11][C@@:9]1([H])[C@@:8]([H])([CH2:7][C@@H:6](O)[C@@:5]2(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]12[CH3:19])[C@:14]3([H])[CH2:15][CH2:16][C@:17]45[H])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O6', '[H][C@]6([C@]4(C)O[C@H](OC)[C@]35CC[C@@]1([H])[C@@]([H])(C[C@@H](O)[C@@]2(O)CC=CC(=O)[C@]12C)[C@]3([H])CC[C@]45[H])CC(C)=C(C)C(=O)O6', '[H][C@:81]6([C@:85]4([CH3:20])O[C@H:108](O[CH3:55])[C@:58]35[CH2:35][CH2:31][C@@:40]1([H])[C@@:31]([H])([CH2:26][C@@H:74](O)[C@@:77]2(O)[CH2:35][CH:142]=[CH:128][C:206](=O)[C@:52]12[CH3:15])[C@:56]3([H])[CH2:33][CH2:25][C@:56]45[H])[CH2:31][C:149]([CH3:20])=[C:122]([CH3:12])[C:167](=O)O6', '41 46 H 19.94 -9.95 H 14.70 -14.06 H 17.30 -14.06 H 18.53 -12.10 H 15.97 -12.63 C:18001 15.12 -8.33 C:28 21.18 -5.43 C:27 23.61 -6.84 C:21 18.73 -8.24 C:19 13.38 -12.26 O 12.14 -11.60 O 23.61 -9.65 O 14.70 -17.44 O 13.41 -16.67 C:3 10.87 -15.27 C:2 10.87 -13.74 C:4 12.14 -16.03 C:15 18.64 -13.41 C:11 14.70 -11.55 C:16 19.47 -12.26 C:12 15.97 -10.79 C:23 19.94 -7.54 C:7 15.97 -15.27 O 15.33 -9.71 O 21.18 -9.65 O 17.49 -9.19 C:24 21.18 -6.84 C:25 22.40 -7.54 C:1 12.14 -13.00 C:26 22.40 -8.95 C:6 14.70 -16.03 C:18 16.64 -10.21 C:22 19.94 -8.95 C:9 14.70 -13.00 C:14 17.30 -13.00 C:17 18.73 -11.08 C:8 15.97 -13.74 C:20 18.73 -9.65 C:10 13.38 -13.74 C:5 13.38 -15.27 C:13 17.30 -11.55 33 1 -2 34 2 -2 35 3 -2 36 4 -2 37 5 -1 6 24 1 7 27 1 8 28 1 38 9 -2 39 10 -1 11 29 2 12 30 2 31 13 -1 40 14 -2 15 16 2 15 17 1 16 29 1 17 40 1 18 20 1 18 35 1 19 21 1 19 34 1 20 36 1 21 41 1 22 27 1 22 33 1 23 31 1 23 37 1 32 24 -1 25 30 1 25 33 1 26 32 1 26 38 1 27 28 2 28 30 1 29 39 1 31 40 1 41 32 -1 33 38 1 34 37 1 34 39 1 35 37 1 35 41 1 36 38 1 36 41 1 39 40 1', '41 46 H 19.94 -9.95 H 14.70 -14.06 H 17.30 -14.06 H 18.53 -12.10 H 15.97 -12.63 C 15.12 -8.33 C 21.18 -5.43 C 23.61 -6.84 C 18.73 -8.24 C 13.38 -12.26 O 12.14 -11.60 O 23.61 -9.65 O 14.70 -17.44 O 13.41 -16.67 C 10.87 -15.27 C 10.87 -13.74 C 12.14 -16.03 C 18.64 -13.41 C 14.70 -11.55 C 19.47 -12.26 C 15.97 -10.79 C 19.94 -7.54 C 15.97 -15.27 O 15.33 -9.71 O 21.18 -9.65 O 17.49 -9.19 C 21.18 -6.84 C 22.40 -7.54 C 12.14 -13.00 C 22.40 -8.95 C 14.70 -16.03 C 16.64 -10.21 C 19.94 -8.95 C 14.70 -13.00 C 17.30 -13.00 C 18.73 -11.08 C 15.97 -13.74 C 18.73 -9.65 C 13.38 -13.74 C 13.38 -15.27 C 17.30 -11.55 33 1 -2 34 2 -2 35 3 -2 36 4 -2 37 5 -1 6 24 1 7 27 1 8 28 1 38 9 -2 39 10 -1 11 29 2 12 30 2 31 13 -1 40 14 -2 15 16 2 15 17 1 16 29 1 17 40 1 18 20 1 18 35 1 19 21 1 19 34 1 20 36 1 21 41 1 22 27 1 22 33 1 23 31 1 23 37 1 32 24 -1 25 30 1 25 33 1 26 32 1 26 38 1 27 28 2 28 30 1 29 39 1 31 40 1 41 32 -1 33 38 1 34 37 1 34 39 1 35 37 1 35 41 1 36 38 1 36 41 1 39 40 1', '41 46 H 19.94 -9.95 H 14.70 -14.06 H 17.30 -14.06 H 18.53 -12.10 H 15.97 -12.63 C:55 15.12 -8.33 C:20 21.18 -5.43 C:12 23.61 -6.84 C:20 18.73 -8.24 C:15 13.38 -12.26 O 12.14 -11.60 O 23.61 -9.65 O 14.70 -17.44 O 13.41 -16.67 C:142 10.87 -15.27 C:128 10.87 -13.74 C:35 12.14 -16.03 C:33 18.64 -13.41 C:31 14.70 -11.55 C:25 19.47 -12.26 C:35 15.97 -10.79 C:31 19.94 -7.54 C:26 15.97 -15.27 O 15.33 -9.71 O 21.18 -9.65 O 17.49 -9.19 C:149 21.18 -6.84 C:122 22.40 -7.54 C:206 12.14 -13.00 C:167 22.40 -8.95 C:74 14.70 -16.03 C:108 16.64 -10.21 C:81 19.94 -8.95 C:40 14.70 -13.00 C:56 17.30 -13.00 C:56 18.73 -11.08 C:31 15.97 -13.74 C:85 18.73 -9.65 C:52 13.38 -13.74 C:77 13.38 -15.27 C:58 17.30 -11.55 33 1 -2 34 2 -2 35 3 -2 36 4 -2 37 5 -1 6 24 1 7 27 1 8 28 1 38 9 -2 39 10 -1 11 29 2 12 30 2 31 13 -1 40 14 -2 15 16 2 15 17 1 16 29 1 17 40 1 18 20 1 18 35 1 19 21 1 19 34 1 20 36 1 21 41 1 22 27 1 22 33 1 23 31 1 23 37 1 32 24 -1 25 30 1 25 33 1 26 32 1 26 38 1 27 28 2 28 30 1 29 39 1 31 40 1 41 32 -1 33 38 1 34 37 1 34 39 1 35 37 1 35 41 1 36 38 1 36 41 1 39 40 1', 'C29H40O7', 500.346, 'C', 'hca07_1406_5', 5018, '', '', '1', 34, NULL, NULL),
(20068, '5-O-Methoxywithaphysalin R', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@:20]4([CH3:21])O[C@H:18](O[CH3:18001])[C@:13]35[CH2:12][CH2:11][C@@:9]1([H])[C@@:8]([H])([CH2:7][C@@H:6](O)[C@@:5]2(O[CH3:5001])[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]12[CH3:19])[C@:14]3([H])[CH2:15][CH2:16][C@:17]45[H])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O6', '[H][C@]6([C@]4(C)O[C@H](OC)[C@]35CC[C@@]1([H])[C@@]([H])(C[C@@H](O)[C@@]2(OC)CC=CC(=O)[C@]12C)[C@]3([H])CC[C@]45[H])CC(C)=C(C)C(=O)O6', '[H][C@:81]6([C@:85]4([CH3:21])O[C@H:109](O[CH3:50])[C@:58]35[CH2:35][CH2:30][C@@:41]1([H])[C@@:32]([H])([CH2:26][C@@H:68](O)[C@@:81]2(O[CH3:56])[CH2:28][CH:139]=[CH:129][C:204](=O)[C@:52]12[CH3:16])[C@:56]3([H])[CH2:34][CH2:26][C@:56]45[H])[CH2:31][C:148]([CH3:20])=[C:123]([CH3:13])[C:166](=O)O6', '42 47 H 19.94 -9.95 H 14.70 -14.06 H 17.30 -14.06 H 15.97 -12.63 H 18.53 -12.10 C:18001 15.12 -8.33 C:5001 12.21 -17.40 C:28 21.18 -5.43 C:27 23.61 -6.84 C:21 18.73 -8.24 C:19 13.38 -12.26 O 12.14 -11.60 O 23.61 -9.65 O 14.70 -17.44 C:3 10.87 -15.27 C:2 10.87 -13.74 C:4 12.14 -16.03 C:15 18.64 -13.41 C:11 14.70 -11.55 C:16 19.47 -12.26 C:12 15.97 -10.79 C:23 19.94 -7.54 C:7 15.97 -15.27 O 15.33 -9.71 O 13.41 -16.67 O 21.18 -9.65 O 17.49 -9.19 C:24 21.18 -6.84 C:25 22.40 -7.54 C:1 12.14 -13.00 C:26 22.40 -8.95 C:6 14.70 -16.03 C:18 16.64 -10.21 C:22 19.94 -8.95 C:9 14.70 -13.00 C:14 17.30 -13.00 C:8 15.97 -13.74 C:17 18.73 -11.08 C:20 18.73 -9.65 C:10 13.38 -13.74 C:5 13.38 -15.27 C:13 17.30 -11.55 34 1 -2 35 2 -2 36 3 -2 37 4 -1 38 5 -2 6 24 1 7 25 1 8 28 1 9 29 1 39 10 -2 40 11 -1 12 30 2 13 31 2 32 14 -1 15 16 2 15 17 1 16 30 1 17 41 1 18 20 1 18 36 1 19 21 1 19 35 1 20 38 1 21 42 1 22 28 1 22 34 1 23 32 1 23 37 1 33 24 -1 41 25 -2 26 31 1 26 34 1 27 33 1 27 39 1 28 29 2 29 31 1 30 40 1 32 41 1 42 33 -1 34 39 1 35 37 1 35 40 1 36 37 1 36 42 1 38 39 1 38 42 1 40 41 1', '42 47 H 19.94 -9.95 H 14.70 -14.06 H 17.30 -14.06 H 15.97 -12.63 H 18.53 -12.10 C 15.12 -8.33 C 12.21 -17.40 C 21.18 -5.43 C 23.61 -6.84 C 18.73 -8.24 C 13.38 -12.26 O 12.14 -11.60 O 23.61 -9.65 O 14.70 -17.44 C 10.87 -15.27 C 10.87 -13.74 C 12.14 -16.03 C 18.64 -13.41 C 14.70 -11.55 C 19.47 -12.26 C 15.97 -10.79 C 19.94 -7.54 C 15.97 -15.27 O 15.33 -9.71 O 13.41 -16.67 O 21.18 -9.65 O 17.49 -9.19 C 21.18 -6.84 C 22.40 -7.54 C 12.14 -13.00 C 22.40 -8.95 C 14.70 -16.03 C 16.64 -10.21 C 19.94 -8.95 C 14.70 -13.00 C 17.30 -13.00 C 15.97 -13.74 C 18.73 -11.08 C 18.73 -9.65 C 13.38 -13.74 C 13.38 -15.27 C 17.30 -11.55 34 1 -2 35 2 -2 36 3 -2 37 4 -1 38 5 -2 6 24 1 7 25 1 8 28 1 9 29 1 39 10 -2 40 11 -1 12 30 2 13 31 2 32 14 -1 15 16 2 15 17 1 16 30 1 17 41 1 18 20 1 18 36 1 19 21 1 19 35 1 20 38 1 21 42 1 22 28 1 22 34 1 23 32 1 23 37 1 33 24 -1 41 25 -2 26 31 1 26 34 1 27 33 1 27 39 1 28 29 2 29 31 1 30 40 1 32 41 1 42 33 -1 34 39 1 35 37 1 35 40 1 36 37 1 36 42 1 38 39 1 38 42 1 40 41 1', '42 47 H 19.94 -9.95 H 14.70 -14.06 H 17.30 -14.06 H 15.97 -12.63 H 18.53 -12.10 C:50 15.12 -8.33 C:56 12.21 -17.40 C:20 21.18 -5.43 C:13 23.61 -6.84 C:21 18.73 -8.24 C:16 13.38 -12.26 O 12.14 -11.60 O 23.61 -9.65 O 14.70 -17.44 C:139 10.87 -15.27 C:129 10.87 -13.74 C:28 12.14 -16.03 C:34 18.64 -13.41 C:30 14.70 -11.55 C:26 19.47 -12.26 C:35 15.97 -10.79 C:31 19.94 -7.54 C:26 15.97 -15.27 O 15.33 -9.71 O 13.41 -16.67 O 21.18 -9.65 O 17.49 -9.19 C:148 21.18 -6.84 C:123 22.40 -7.54 C:204 12.14 -13.00 C:166 22.40 -8.95 C:68 14.70 -16.03 C:109 16.64 -10.21 C:81 19.94 -8.95 C:41 14.70 -13.00 C:56 17.30 -13.00 C:32 15.97 -13.74 C:56 18.73 -11.08 C:85 18.73 -9.65 C:52 13.38 -13.74 C:81 13.38 -15.27 C:58 17.30 -11.55 34 1 -2 35 2 -2 36 3 -2 37 4 -1 38 5 -2 6 24 1 7 25 1 8 28 1 9 29 1 39 10 -2 40 11 -1 12 30 2 13 31 2 32 14 -1 15 16 2 15 17 1 16 30 1 17 41 1 18 20 1 18 36 1 19 21 1 19 35 1 20 38 1 21 42 1 22 28 1 22 34 1 23 32 1 23 37 1 33 24 -1 41 25 -2 26 31 1 26 34 1 27 33 1 27 39 1 28 29 2 29 31 1 30 40 1 32 41 1 42 33 -1 34 39 1 35 37 1 35 40 1 36 37 1 36 42 1 38 39 1 38 42 1 40 41 1', 'C30H42O7', 514.357, 'C', 'hca07_1406_6', 5018, '', '', '1', 34, NULL, NULL),
(20069, '15-O-Acetylwithaphysalin S', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@:20]4([CH3:21])O[C@H:18](O[CH3:18001])[C@:13]35[CH2:12][CH2:11][C@@:9]1([H])[C@@:8]([H])([CH2:7][C@@H:6](O)[C@@:5]2(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]12[CH3:19])[C@:14]3([H])[C@@H:15](O[C:15001]([CH3:15002])=O)[CH2:16][C@:17]45[H])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O6', '[H][C@]6([C@]4(C)O[C@H](OC)[C@]35CC[C@@]1([H])[C@@]([H])(C[C@@H](O)[C@@]2(O)CC=CC(=O)[C@]12C)[C@]3([H])[C@@H](OC(C)=O)C[C@]45[H])CC(C)=C(C)C(=O)O6', '[H][C@:81]6([C@:85]4([CH3:23])O[C@H:109](O[CH3:55])[C@:60]35[CH2:36][CH2:34][C@@:41]1([H])[C@@:31]([H])([CH2:33][C@@H:74](O)[C@@:77]2(O)[CH2:36][CH:141]=[CH:129][C:204](=O)[C@:52]12[CH3:16])[C@:56]3([H])[C@@H:77](O[C:171]([CH3:21])=O)[CH2:26][C@:53]45[H])[CH2:32][C:148]([CH3:20])=[C:122]([CH3:12])[C:166](=O)O6', '45 50 H 19.95 -9.96 H 14.71 -14.07 H 15.98 -12.64 H 18.54 -12.11 H 17.31 -14.07 C:18001 15.13 -8.34 C:15002 20.88 -16.37 C:28 21.19 -5.44 C:27 23.62 -6.85 C:21 18.74 -8.25 C:19 13.39 -12.27 O 21.39 -14.00 O 12.15 -11.61 O 23.62 -9.66 O 14.71 -17.45 O 13.42 -16.68 C:3 10.88 -15.28 C:2 10.88 -13.75 C:4 12.15 -16.04 C:11 14.71 -11.56 C:12 15.98 -10.80 C:23 19.95 -7.55 C:7 15.98 -15.28 C:16 19.48 -12.27 O 15.34 -9.72 O 19.08 -14.75 O 21.19 -9.66 O 17.50 -9.20 C:15001 20.45 -15.04 C:24 21.19 -6.85 C:25 22.41 -7.55 C:1 12.15 -13.01 C:26 22.41 -8.96 C:6 14.71 -16.04 C:15 18.65 -13.42 C:18 16.65 -10.22 C:22 19.95 -8.96 C:9 14.71 -13.01 C:8 15.98 -13.75 C:17 18.74 -11.09 C:14 17.31 -13.01 C:20 18.74 -9.66 C:10 13.39 -13.75 C:5 13.39 -15.28 C:13 17.31 -11.56 37 1 -2 38 2 -2 39 3 -1 40 4 -2 41 5 -2 6 25 1 7 29 1 8 30 1 9 31 1 42 10 -2 43 11 -1 12 29 2 13 32 2 14 33 2 34 15 -1 44 16 -2 17 18 2 17 19 1 18 32 1 19 44 1 20 21 1 20 38 1 21 45 1 22 30 1 22 37 1 23 34 1 23 39 1 24 35 1 24 40 1 36 25 -1 26 29 1 35 26 -2 27 33 1 27 37 1 28 36 1 28 42 1 30 31 2 31 33 1 32 43 1 34 44 1 35 41 1 45 36 -1 37 42 1 38 39 1 38 43 1 39 41 1 40 42 1 40 45 1 41 45 1 43 44 1', '45 50 H 19.95 -9.96 H 14.71 -14.07 H 15.98 -12.64 H 18.54 -12.11 H 17.31 -14.07 C 15.13 -8.34 C 20.88 -16.37 C 21.19 -5.44 C 23.62 -6.85 C 18.74 -8.25 C 13.39 -12.27 O 21.39 -14.00 O 12.15 -11.61 O 23.62 -9.66 O 14.71 -17.45 O 13.42 -16.68 C 10.88 -15.28 C 10.88 -13.75 C 12.15 -16.04 C 14.71 -11.56 C 15.98 -10.80 C 19.95 -7.55 C 15.98 -15.28 C 19.48 -12.27 O 15.34 -9.72 O 19.08 -14.75 O 21.19 -9.66 O 17.50 -9.20 C 20.45 -15.04 C 21.19 -6.85 C 22.41 -7.55 C 12.15 -13.01 C 22.41 -8.96 C 14.71 -16.04 C 18.65 -13.42 C 16.65 -10.22 C 19.95 -8.96 C 14.71 -13.01 C 15.98 -13.75 C 18.74 -11.09 C 17.31 -13.01 C 18.74 -9.66 C 13.39 -13.75 C 13.39 -15.28 C 17.31 -11.56 37 1 -2 38 2 -2 39 3 -1 40 4 -2 41 5 -2 6 25 1 7 29 1 8 30 1 9 31 1 42 10 -2 43 11 -1 12 29 2 13 32 2 14 33 2 34 15 -1 44 16 -2 17 18 2 17 19 1 18 32 1 19 44 1 20 21 1 20 38 1 21 45 1 22 30 1 22 37 1 23 34 1 23 39 1 24 35 1 24 40 1 36 25 -1 26 29 1 35 26 -2 27 33 1 27 37 1 28 36 1 28 42 1 30 31 2 31 33 1 32 43 1 34 44 1 35 41 1 45 36 -1 37 42 1 38 39 1 38 43 1 39 41 1 40 42 1 40 45 1 41 45 1 43 44 1', '45 50 H 19.95 -9.96 H 14.71 -14.07 H 15.98 -12.64 H 18.54 -12.11 H 17.31 -14.07 C:55 15.13 -8.34 C:21 20.88 -16.37 C:20 21.19 -5.44 C:12 23.62 -6.85 C:23 18.74 -8.25 C:16 13.39 -12.27 O 21.39 -14.00 O 12.15 -11.61 O 23.62 -9.66 O 14.71 -17.45 O 13.42 -16.68 C:141 10.88 -15.28 C:129 10.88 -13.75 C:36 12.15 -16.04 C:34 14.71 -11.56 C:36 15.98 -10.80 C:32 19.95 -7.55 C:33 15.98 -15.28 C:26 19.48 -12.27 O 15.34 -9.72 O 19.08 -14.75 O 21.19 -9.66 O 17.50 -9.20 C:171 20.45 -15.04 C:148 21.19 -6.85 C:122 22.41 -7.55 C:204 12.15 -13.01 C:166 22.41 -8.96 C:74 14.71 -16.04 C:77 18.65 -13.42 C:109 16.65 -10.22 C:81 19.95 -8.96 C:41 14.71 -13.01 C:31 15.98 -13.75 C:53 18.74 -11.09 C:56 17.31 -13.01 C:85 18.74 -9.66 C:52 13.39 -13.75 C:77 13.39 -15.28 C:60 17.31 -11.56 37 1 -2 38 2 -2 39 3 -1 40 4 -2 41 5 -2 6 25 1 7 29 1 8 30 1 9 31 1 42 10 -2 43 11 -1 12 29 2 13 32 2 14 33 2 34 15 -1 44 16 -2 17 18 2 17 19 1 18 32 1 19 44 1 20 21 1 20 38 1 21 45 1 22 30 1 22 37 1 23 34 1 23 39 1 24 35 1 24 40 1 36 25 -1 26 29 1 35 26 -2 27 33 1 27 37 1 28 36 1 28 42 1 30 31 2 31 33 1 32 43 1 34 44 1 35 41 1 45 36 -1 37 42 1 38 39 1 38 43 1 39 41 1 40 42 1 40 45 1 41 45 1 43 44 1', 'C31H42O9', 558.366, 'C', 'hca07_1406_7a', 5018, '', '', '1', 34, NULL, NULL),
(20070, '6,15-Di-O-acetylwithaphysalin S', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@:20]4([CH3:21])O[C@H:18](O[CH3:18001])[C@:13]35[CH2:12][CH2:11][C@@:9]1([H])[C@@:8]([H])([CH2:7][C@@H:6](O[C:6001]([CH3:6002])=O)[C@@:5]2(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]12[CH3:19])[C@:14]3([H])[C@@H:15](O[C:15001]([CH3:15002])=O)[CH2:16][C@:17]45[H])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O6', '[H][C@]6([C@]4(C)O[C@H](OC)[C@]35CC[C@@]1([H])[C@@]([H])(C[C@@H](OC(C)=O)[C@@]2(O)CC=CC(=O)[C@]12C)[C@]3([H])[C@@H](OC(C)=O)C[C@]45[H])CC(C)=C(C)C(=O)O6', '[H][C@:81]6([C@:85]4([CH3:23])O[C@H:109](O[CH3:55])[C@:60]35[CH2:36][CH2:34][C@@:41]1([H])[C@@:30]([H])([CH2:32][C@@H:75](O[C:171]([CH3:22])=O)[C@@:76]2(O)[CH2:36][CH:141]=[CH:129][C:204](=O)[C@:52]12[CH3:16])[C@:56]3([H])[C@@H:77](O[C:170]([CH3:21])=O)[CH2:26][C@:53]45[H])[CH2:32][C:148]([CH3:21])=[C:122]([CH3:13])[C:166](=O)O6', '48 53 H 19.95 -8.89 H 14.71 -13.00 H 15.98 -11.57 H 18.54 -11.04 H 17.31 -13.00 C:18001 15.13 -7.27 C:15002 20.88 -15.30 C:6002 13.50 -18.48 C:28 21.19 -4.37 C:27 23.62 -5.78 C:21 18.74 -7.18 C:19 13.39 -11.20 O 21.38 -12.93 O 12.28 -16.38 O 12.14 -10.54 O 23.62 -8.59 O 13.42 -15.61 C:3 10.87 -14.21 C:2 10.87 -12.68 C:4 12.14 -14.97 C:11 14.71 -10.49 C:12 15.98 -9.73 C:23 19.95 -6.48 C:16 19.48 -11.20 C:7 15.98 -14.21 O 15.34 -8.65 O 19.08 -13.68 O 14.71 -16.38 O 21.19 -8.59 O 17.50 -8.13 C:15001 20.45 -13.97 C:6001 13.50 -17.08 C:24 21.19 -5.78 C:25 22.41 -6.48 C:1 12.14 -11.94 C:26 22.41 -7.89 C:15 18.65 -12.35 C:6 14.71 -14.97 C:18 16.65 -9.15 C:22 19.95 -7.89 C:9 14.71 -11.94 C:8 15.98 -12.68 C:17 18.74 -10.02 C:14 17.31 -11.94 C:20 18.74 -8.59 C:10 13.39 -12.68 C:5 13.39 -14.21 C:13 17.31 -10.49 40 1 -2 41 2 -2 42 3 -1 43 4 -2 44 5 -2 6 26 1 7 31 1 8 32 1 9 33 1 10 34 1 45 11 -2 46 12 -1 13 31 2 14 32 2 15 35 2 16 36 2 47 17 -2 18 19 2 18 20 1 19 35 1 20 47 1 21 22 1 21 41 1 22 48 1 23 33 1 23 40 1 24 37 1 24 43 1 25 38 1 25 42 1 39 26 -1 27 31 1 37 27 -2 28 32 1 38 28 -1 29 36 1 29 40 1 30 39 1 30 45 1 33 34 2 34 36 1 35 46 1 37 44 1 38 47 1 48 39 -1 40 45 1 41 42 1 41 46 1 42 44 1 43 45 1 43 48 1 44 48 1 46 47 1', '48 53 H 19.95 -8.89 H 14.71 -13.00 H 15.98 -11.57 H 18.54 -11.04 H 17.31 -13.00 C 15.13 -7.27 C 20.88 -15.30 C 13.50 -18.48 C 21.19 -4.37 C 23.62 -5.78 C 18.74 -7.18 C 13.39 -11.20 O 21.38 -12.93 O 12.28 -16.38 O 12.14 -10.54 O 23.62 -8.59 O 13.42 -15.61 C 10.87 -14.21 C 10.87 -12.68 C 12.14 -14.97 C 14.71 -10.49 C 15.98 -9.73 C 19.95 -6.48 C 19.48 -11.20 C 15.98 -14.21 O 15.34 -8.65 O 19.08 -13.68 O 14.71 -16.38 O 21.19 -8.59 O 17.50 -8.13 C 20.45 -13.97 C 13.50 -17.08 C 21.19 -5.78 C 22.41 -6.48 C 12.14 -11.94 C 22.41 -7.89 C 18.65 -12.35 C 14.71 -14.97 C 16.65 -9.15 C 19.95 -7.89 C 14.71 -11.94 C 15.98 -12.68 C 18.74 -10.02 C 17.31 -11.94 C 18.74 -8.59 C 13.39 -12.68 C 13.39 -14.21 C 17.31 -10.49 40 1 -2 41 2 -2 42 3 -1 43 4 -2 44 5 -2 6 26 1 7 31 1 8 32 1 9 33 1 10 34 1 45 11 -2 46 12 -1 13 31 2 14 32 2 15 35 2 16 36 2 47 17 -2 18 19 2 18 20 1 19 35 1 20 47 1 21 22 1 21 41 1 22 48 1 23 33 1 23 40 1 24 37 1 24 43 1 25 38 1 25 42 1 39 26 -1 27 31 1 37 27 -2 28 32 1 38 28 -1 29 36 1 29 40 1 30 39 1 30 45 1 33 34 2 34 36 1 35 46 1 37 44 1 38 47 1 48 39 -1 40 45 1 41 42 1 41 46 1 42 44 1 43 45 1 43 48 1 44 48 1 46 47 1', '48 53 H 19.95 -8.89 H 14.71 -13.00 H 15.98 -11.57 H 18.54 -11.04 H 17.31 -13.00 C:55 15.13 -7.27 C:21 20.88 -15.30 C:22 13.50 -18.48 C:21 21.19 -4.37 C:13 23.62 -5.78 C:23 18.74 -7.18 C:16 13.39 -11.20 O 21.38 -12.93 O 12.28 -16.38 O 12.14 -10.54 O 23.62 -8.59 O 13.42 -15.61 C:141 10.87 -14.21 C:129 10.87 -12.68 C:36 12.14 -14.97 C:34 14.71 -10.49 C:36 15.98 -9.73 C:32 19.95 -6.48 C:26 19.48 -11.20 C:32 15.98 -14.21 O 15.34 -8.65 O 19.08 -13.68 O 14.71 -16.38 O 21.19 -8.59 O 17.50 -8.13 C:170 20.45 -13.97 C:171 13.50 -17.08 C:148 21.19 -5.78 C:122 22.41 -6.48 C:204 12.14 -11.94 C:166 22.41 -7.89 C:77 18.65 -12.35 C:75 14.71 -14.97 C:109 16.65 -9.15 C:81 19.95 -7.89 C:41 14.71 -11.94 C:30 15.98 -12.68 C:53 18.74 -10.02 C:56 17.31 -11.94 C:85 18.74 -8.59 C:52 13.39 -12.68 C:76 13.39 -14.21 C:60 17.31 -10.49 40 1 -2 41 2 -2 42 3 -1 43 4 -2 44 5 -2 6 26 1 7 31 1 8 32 1 9 33 1 10 34 1 45 11 -2 46 12 -1 13 31 2 14 32 2 15 35 2 16 36 2 47 17 -2 18 19 2 18 20 1 19 35 1 20 47 1 21 22 1 21 41 1 22 48 1 23 33 1 23 40 1 24 37 1 24 43 1 25 38 1 25 42 1 39 26 -1 27 31 1 37 27 -2 28 32 1 38 28 -1 29 36 1 29 40 1 30 39 1 30 45 1 33 34 2 34 36 1 35 46 1 37 44 1 38 47 1 48 39 -1 40 45 1 41 42 1 41 46 1 42 44 1 43 45 1 43 48 1 44 48 1 46 47 1', 'C33H44O10', 600.387, 'C', 'hca07_1406_7b', 5018, '', '', '1', 34, NULL, NULL),
(20071, 'Baimantuoluoline A', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@H:20]([CH3:21])[C@@:17]4([H])[CH2:16][C@@H:15](O)[C@@:14]5([H])[C@:8]3([H])[C@@H:7]1O[C@@H:6]1[C@@:5]2(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][C@@H:12](O)[C@:13]45[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O6', '[H][C@]6([C@H](C)[C@@]4([H])C[C@@H](O)[C@@]5([H])[C@]3([H])[C@@H]1O[C@@H]1[C@@]2(O)CC=CC(=O)[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]45C)CC(C)=C(C)C(=O)O6', '[H][C@:81]6([C@H:39]([CH3:15])[C@@:55]4([H])[CH2:41][C@@H:70](O)[C@@:56]5([H])[C@:33]3([H])[C@@H:56]1O[C@@H:57]1[C@@:75]2(O)[CH2:38][CH:142]=[CH:129][C:206](=O)[C@:52]2([CH3:15])[C@@:35]3([H])[CH2:33][C@@H:79](O)[C@:50]45[CH3:10])[CH2:32][C:153]([CH3:21])=[C:122]([CH3:12])[C:170](=O)O6', '40 45 H 19.98 -10.30 H 17.80 -11.98 H 14.23 -13.93 H 15.49 -12.50 H 16.80 -13.93 C:28 22.24 -6.32 C:27 24.13 -8.42 C:21 17.61 -8.51 C:19 12.91 -12.14 C:18 16.80 -9.98 O 11.67 -11.47 O 23.27 -11.09 O 18.52 -14.61 O 15.49 -9.29 O 12.91 -16.51 C:3 10.40 -15.12 C:2 10.40 -13.62 C:4 11.67 -15.88 C:23 20.43 -7.97 C:16 18.95 -12.14 C:11 14.23 -11.43 O 15.48 -16.53 O 20.96 -10.37 C:24 21.80 -7.67 C:25 22.75 -8.71 C:1 11.67 -12.86 C:26 22.34 -10.07 C:20 18.55 -9.60 C:15 18.12 -13.28 C:12 15.49 -10.68 C:7 15.49 -15.12 C:6 14.23 -15.88 C:22 19.98 -9.30 C:17 18.12 -10.97 C:9 14.23 -12.86 C:8 15.49 -13.62 C:14 16.80 -12.86 C:10 12.91 -13.62 C:13 16.80 -11.43 C:5 12.91 -15.12 33 1 -2 34 2 -2 35 3 -2 36 4 -1 37 5 -2 6 24 1 7 25 1 28 8 -1 38 9 -1 39 10 -1 11 26 2 12 27 2 29 13 -1 30 14 -1 40 15 -2 16 17 2 16 18 1 17 26 1 18 40 1 19 24 1 19 33 1 20 29 1 20 34 1 21 30 1 21 35 1 31 22 -2 32 22 -2 23 27 1 23 33 1 24 25 2 25 27 1 26 38 1 28 33 1 28 34 1 29 37 1 30 39 1 31 32 1 31 36 1 32 40 1 34 39 1 35 36 1 35 38 1 36 37 1 37 39 1 38 40 1', '40 45 H 19.98 -10.30 H 17.80 -11.98 H 14.23 -13.93 H 15.49 -12.50 H 16.80 -13.93 C 22.24 -6.32 C 24.13 -8.42 C 17.61 -8.51 C 12.91 -12.14 C 16.80 -9.98 O 11.67 -11.47 O 23.27 -11.09 O 18.52 -14.61 O 15.49 -9.29 O 12.91 -16.51 C 10.40 -15.12 C 10.40 -13.62 C 11.67 -15.88 C 20.43 -7.97 C 18.95 -12.14 C 14.23 -11.43 O 15.48 -16.53 O 20.96 -10.37 C 21.80 -7.67 C 22.75 -8.71 C 11.67 -12.86 C 22.34 -10.07 C 18.55 -9.60 C 18.12 -13.28 C 15.49 -10.68 C 15.49 -15.12 C 14.23 -15.88 C 19.98 -9.30 C 18.12 -10.97 C 14.23 -12.86 C 15.49 -13.62 C 16.80 -12.86 C 12.91 -13.62 C 16.80 -11.43 C 12.91 -15.12 33 1 -2 34 2 -2 35 3 -2 36 4 -1 37 5 -2 6 24 1 7 25 1 28 8 -1 38 9 -1 39 10 -1 11 26 2 12 27 2 29 13 -1 30 14 -1 40 15 -2 16 17 2 16 18 1 17 26 1 18 40 1 19 24 1 19 33 1 20 29 1 20 34 1 21 30 1 21 35 1 31 22 -2 32 22 -2 23 27 1 23 33 1 24 25 2 25 27 1 26 38 1 28 33 1 28 34 1 29 37 1 30 39 1 31 32 1 31 36 1 32 40 1 34 39 1 35 36 1 35 38 1 36 37 1 37 39 1 38 40 1', '40 45 H 19.98 -10.30 H 17.80 -11.98 H 14.23 -13.93 H 15.49 -12.50 H 16.80 -13.93 C:21 22.24 -6.32 C:12 24.13 -8.42 C:15 17.61 -8.51 C:15 12.91 -12.14 C:10 16.80 -9.98 O 11.67 -11.47 O 23.27 -11.09 O 18.52 -14.61 O 15.49 -9.29 O 12.91 -16.51 C:142 10.40 -15.12 C:129 10.40 -13.62 C:38 11.67 -15.88 C:32 20.43 -7.97 C:41 18.95 -12.14 C:33 14.23 -11.43 O 15.48 -16.53 O 20.96 -10.37 C:153 21.80 -7.67 C:122 22.75 -8.71 C:206 11.67 -12.86 C:170 22.34 -10.07 C:39 18.55 -9.60 C:70 18.12 -13.28 C:79 15.49 -10.68 C:56 15.49 -15.12 C:57 14.23 -15.88 C:81 19.98 -9.30 C:55 18.12 -10.97 C:35 14.23 -12.86 C:33 15.49 -13.62 C:56 16.80 -12.86 C:52 12.91 -13.62 C:50 16.80 -11.43 C:75 12.91 -15.12 33 1 -2 34 2 -2 35 3 -2 36 4 -1 37 5 -2 6 24 1 7 25 1 28 8 -1 38 9 -1 39 10 -1 11 26 2 12 27 2 29 13 -1 30 14 -1 40 15 -2 16 17 2 16 18 1 17 26 1 18 40 1 19 24 1 19 33 1 20 29 1 20 34 1 21 30 1 21 35 1 31 22 -2 32 22 -2 23 27 1 23 33 1 24 25 2 25 27 1 26 38 1 28 33 1 28 34 1 29 37 1 30 39 1 31 32 1 31 36 1 32 40 1 34 39 1 35 36 1 35 38 1 36 37 1 37 39 1 38 40 1', 'C28H38O7', 486.335, 'M', 'hca07_1522_1', 5019, '', '', '1', 34, NULL, NULL),
(20072, 'Baimantuoluoline B', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@H:20]([CH2:21]O)[C@@:17]3([H])[CH2:16][C@@H:15](O)[C@@:14]4([H])[C@:8]2([H])[CH2:7][C@H:6](O)[C@@:5]1(O)[CH2:4][CH2:3][CH2:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O5', '[H][C@]5([C@H](CO)[C@@]3([H])C[C@@H](O)[C@@]4([H])[C@]2([H])C[C@H](O)[C@@]1(O)CCCC(=O)[C@]1(C)[C@@]2([H])CC[C@]34C)CC(C)=C(C)C(=O)O5', '[H][C@:80]5([C@H:47]([CH2:60]O)[C@@:49]3([H])[CH2:41][C@@H:71](O)[C@@:61]4([H])[C@:27]2([H])[CH2:33][C@H:77](O)[C@@:79]1(O)[CH2:31][CH2:22][CH2:38][C:217](=O)[C@:56]1([CH3:18])[C@@:42]2([H])[CH2:24][CH2:42][C@:44]34[CH3:16])[CH2:34][C:154]([CH3:20])=[C:122]([CH3:13])[C:170](=O)O5', '40 44 H 19.98 -9.91 H 17.81 -11.59 H 14.23 -13.54 H 15.50 -12.11 H 16.81 -13.54 C:28 22.24 -5.93 C:27 24.13 -8.03 C:18 16.81 -9.59 C:19 12.92 -11.75 O 23.27 -10.70 O 11.68 -11.08 O 18.08 -6.79 O 18.53 -14.22 O 14.23 -16.89 O 12.92 -16.12 C:3 10.41 -14.73 C:21 17.62 -8.12 C:2 10.41 -13.23 C:4 11.68 -15.49 C:11 14.23 -11.04 C:12 15.50 -10.29 C:23 20.43 -7.58 C:16 18.96 -11.75 C:7 15.50 -14.73 O 20.96 -9.98 C:24 21.80 -7.28 C:25 22.75 -8.32 C:26 22.34 -9.68 C:1 11.68 -12.47 C:15 18.13 -12.89 C:6 14.23 -15.49 C:20 18.56 -9.21 C:22 19.98 -8.91 C:17 18.13 -10.58 C:9 14.23 -12.47 C:8 15.50 -13.23 C:13 16.81 -11.04 C:14 16.81 -12.47 C:10 12.92 -13.23 C:5 12.92 -14.73 33 1 -2 34 2 -2 35 3 -2 36 4 -1 38 5 -2 6 26 1 7 27 1 37 8 -1 39 9 -1 10 28 2 11 29 2 12 17 1 30 13 -1 31 14 -2 40 15 -2 16 18 1 16 19 1 32 17 -1 18 29 1 19 40 1 20 21 1 20 35 1 21 37 1 22 26 1 22 33 1 23 30 1 23 34 1 24 31 1 24 36 1 25 28 1 25 33 1 26 27 2 27 28 1 29 39 1 30 38 1 31 40 1 32 33 1 32 34 1 34 37 1 35 36 1 35 39 1 36 38 1 37 38 1 39 40 1', '40 44 H 19.98 -9.91 H 17.81 -11.59 H 14.23 -13.54 H 15.50 -12.11 H 16.81 -13.54 C 22.24 -5.93 C 24.13 -8.03 C 16.81 -9.59 C 12.92 -11.75 O 23.27 -10.70 O 11.68 -11.08 O 18.08 -6.79 O 18.53 -14.22 O 14.23 -16.89 O 12.92 -16.12 C 10.41 -14.73 C 17.62 -8.12 C 10.41 -13.23 C 11.68 -15.49 C 14.23 -11.04 C 15.50 -10.29 C 20.43 -7.58 C 18.96 -11.75 C 15.50 -14.73 O 20.96 -9.98 C 21.80 -7.28 C 22.75 -8.32 C 22.34 -9.68 C 11.68 -12.47 C 18.13 -12.89 C 14.23 -15.49 C 18.56 -9.21 C 19.98 -8.91 C 18.13 -10.58 C 14.23 -12.47 C 15.50 -13.23 C 16.81 -11.04 C 16.81 -12.47 C 12.92 -13.23 C 12.92 -14.73 33 1 -2 34 2 -2 35 3 -2 36 4 -1 38 5 -2 6 26 1 7 27 1 37 8 -1 39 9 -1 10 28 2 11 29 2 12 17 1 30 13 -1 31 14 -2 40 15 -2 16 18 1 16 19 1 32 17 -1 18 29 1 19 40 1 20 21 1 20 35 1 21 37 1 22 26 1 22 33 1 23 30 1 23 34 1 24 31 1 24 36 1 25 28 1 25 33 1 26 27 2 27 28 1 29 39 1 30 38 1 31 40 1 32 33 1 32 34 1 34 37 1 35 36 1 35 39 1 36 38 1 37 38 1 39 40 1', '40 44 H 19.98 -9.91 H 17.81 -11.59 H 14.23 -13.54 H 15.50 -12.11 H 16.81 -13.54 C:20 22.24 -5.93 C:13 24.13 -8.03 C:16 16.81 -9.59 C:18 12.92 -11.75 O 23.27 -10.70 O 11.68 -11.08 O 18.08 -6.79 O 18.53 -14.22 O 14.23 -16.89 O 12.92 -16.12 C:22 10.41 -14.73 C:60 17.62 -8.12 C:38 10.41 -13.23 C:31 11.68 -15.49 C:24 14.23 -11.04 C:42 15.50 -10.29 C:34 20.43 -7.58 C:41 18.96 -11.75 C:33 15.50 -14.73 O 20.96 -9.98 C:154 21.80 -7.28 C:122 22.75 -8.32 C:170 22.34 -9.68 C:217 11.68 -12.47 C:71 18.13 -12.89 C:77 14.23 -15.49 C:47 18.56 -9.21 C:80 19.98 -8.91 C:49 18.13 -10.58 C:42 14.23 -12.47 C:27 15.50 -13.23 C:44 16.81 -11.04 C:61 16.81 -12.47 C:56 12.92 -13.23 C:79 12.92 -14.73 33 1 -2 34 2 -2 35 3 -2 36 4 -1 38 5 -2 6 26 1 7 27 1 37 8 -1 39 9 -1 10 28 2 11 29 2 12 17 1 30 13 -1 31 14 -2 40 15 -2 16 18 1 16 19 1 32 17 -1 18 29 1 19 40 1 20 21 1 20 35 1 21 37 1 22 26 1 22 33 1 23 30 1 23 34 1 24 31 1 24 36 1 25 28 1 25 33 1 26 27 2 27 28 1 29 39 1 30 38 1 31 40 1 32 33 1 32 34 1 34 37 1 35 36 1 35 39 1 36 38 1 37 38 1 39 40 1', 'C28H42O7', 490.335, 'M', 'hca07_1522_2', 5019, '', '', '1', 34, NULL, NULL),
(20073, 'Baimantuoluoline C', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@H:20]([CH2:21]O)[C@@:17]3([H])[CH2:16][CH2:15][C@@:14]4([H])[C@:8]2([H])[CH2:7][C@H:6](O)[C@@:5]1(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][C@@H:12](O)[C@:13]34[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O[CH3:27001])[C:26](=O)O5', '[H][C@]5([C@H](CO)[C@@]3([H])CC[C@@]4([H])[C@]2([H])C[C@H](O)[C@@]1(O)CC=CC(=O)[C@]1(C)[C@@]2([H])C[C@@H](O)[C@]34C)CC(C)=C(COC)C(=O)O5', '[H][C@:80]5([C@H:48]([CH2:61]O)[C@@:49]3([H])[CH2:29][CH2:25][C@@:55]4([H])[C@:30]2([H])[CH2:34][C@H:75](O)[C@@:78]1(O)[CH2:37][CH:144]=[CH:129][C:207](=O)[C@:53]1([CH3:16])[C@@:41]2([H])[CH2:34][C@@H:80](O)[C@:50]34[CH3:8])[CH2:34][C:161]([CH3:21])=[C:124]([CH2:67]O[CH3:58])[C:168](=O)O5', '42 46 H 18.79 -9.91 H 16.61 -11.59 H 15.61 -13.54 H 14.31 -12.11 H 13.04 -13.54 C:27001 25.25 -8.78 C:28 21.05 -5.93 C:19 11.74 -11.75 C:18 15.61 -9.59 O 10.50 -11.08 O 22.08 -10.70 O 16.88 -6.79 O 14.31 -8.89 O 13.04 -16.87 O 11.74 -16.11 C:3 9.23 -14.73 C:2 9.23 -13.23 C:21 16.42 -8.12 C:4 10.50 -15.48 C:27 22.94 -8.03 C:16 17.76 -11.75 C:15 16.93 -12.89 C:23 19.24 -7.58 C:7 14.31 -14.73 C:11 13.04 -11.04 O 23.88 -9.07 O 19.77 -9.98 C:24 20.61 -7.28 C:1 10.50 -12.47 C:26 21.15 -9.68 C:25 21.56 -8.32 C:12 14.31 -10.29 C:6 13.04 -15.48 C:20 17.36 -9.21 C:22 18.79 -8.89 C:17 16.93 -10.58 C:14 15.61 -12.47 C:8 14.31 -13.23 C:9 13.04 -12.47 C:10 11.74 -13.23 C:13 15.61 -11.04 C:5 11.74 -14.73 35 1 -2 36 2 -2 37 3 -2 38 4 -1 39 5 -2 6 26 1 7 28 1 40 8 -1 41 9 -1 10 29 2 11 30 2 12 18 1 32 13 -1 33 14 -2 42 15 -2 16 17 2 16 19 1 17 29 1 34 18 -1 19 42 1 20 26 1 20 31 1 21 22 1 21 36 1 22 37 1 23 28 1 23 35 1 24 33 1 24 38 1 25 32 1 25 39 1 27 30 1 27 35 1 28 31 2 29 40 1 30 31 1 32 41 1 33 42 1 34 35 1 34 36 1 36 41 1 37 38 1 37 41 1 38 39 1 39 40 1 40 42 1', '42 46 H 18.79 -9.91 H 16.61 -11.59 H 15.61 -13.54 H 14.31 -12.11 H 13.04 -13.54 C 25.25 -8.78 C 21.05 -5.93 C 11.74 -11.75 C 15.61 -9.59 O 10.50 -11.08 O 22.08 -10.70 O 16.88 -6.79 O 14.31 -8.89 O 13.04 -16.87 O 11.74 -16.11 C 9.23 -14.73 C 9.23 -13.23 C 16.42 -8.12 C 10.50 -15.48 C 22.94 -8.03 C 17.76 -11.75 C 16.93 -12.89 C 19.24 -7.58 C 14.31 -14.73 C 13.04 -11.04 O 23.88 -9.07 O 19.77 -9.98 C 20.61 -7.28 C 10.50 -12.47 C 21.15 -9.68 C 21.56 -8.32 C 14.31 -10.29 C 13.04 -15.48 C 17.36 -9.21 C 18.79 -8.89 C 16.93 -10.58 C 15.61 -12.47 C 14.31 -13.23 C 13.04 -12.47 C 11.74 -13.23 C 15.61 -11.04 C 11.74 -14.73 35 1 -2 36 2 -2 37 3 -2 38 4 -1 39 5 -2 6 26 1 7 28 1 40 8 -1 41 9 -1 10 29 2 11 30 2 12 18 1 32 13 -1 33 14 -2 42 15 -2 16 17 2 16 19 1 17 29 1 34 18 -1 19 42 1 20 26 1 20 31 1 21 22 1 21 36 1 22 37 1 23 28 1 23 35 1 24 33 1 24 38 1 25 32 1 25 39 1 27 30 1 27 35 1 28 31 2 29 40 1 30 31 1 32 41 1 33 42 1 34 35 1 34 36 1 36 41 1 37 38 1 37 41 1 38 39 1 39 40 1 40 42 1', '42 46 H 18.79 -9.91 H 16.61 -11.59 H 15.61 -13.54 H 14.31 -12.11 H 13.04 -13.54 C:58 25.25 -8.78 C:21 21.05 -5.93 C:16 11.74 -11.75 C:8 15.61 -9.59 O 10.50 -11.08 O 22.08 -10.70 O 16.88 -6.79 O 14.31 -8.89 O 13.04 -16.87 O 11.74 -16.11 C:144 9.23 -14.73 C:129 9.23 -13.23 C:61 16.42 -8.12 C:37 10.50 -15.48 C:67 22.94 -8.03 C:29 17.76 -11.75 C:25 16.93 -12.89 C:34 19.24 -7.58 C:34 14.31 -14.73 C:34 13.04 -11.04 O 23.88 -9.07 O 19.77 -9.98 C:161 20.61 -7.28 C:207 10.50 -12.47 C:168 21.15 -9.68 C:124 21.56 -8.32 C:80 14.31 -10.29 C:75 13.04 -15.48 C:48 17.36 -9.21 C:80 18.79 -8.89 C:49 16.93 -10.58 C:55 15.61 -12.47 C:30 14.31 -13.23 C:41 13.04 -12.47 C:53 11.74 -13.23 C:50 15.61 -11.04 C:78 11.74 -14.73 35 1 -2 36 2 -2 37 3 -2 38 4 -1 39 5 -2 6 26 1 7 28 1 40 8 -1 41 9 -1 10 29 2 11 30 2 12 18 1 32 13 -1 33 14 -2 42 15 -2 16 17 2 16 19 1 17 29 1 34 18 -1 19 42 1 20 26 1 20 31 1 21 22 1 21 36 1 22 37 1 23 28 1 23 35 1 24 33 1 24 38 1 25 32 1 25 39 1 27 30 1 27 35 1 28 31 2 29 40 1 30 31 1 32 41 1 33 42 1 34 35 1 34 36 1 36 41 1 37 38 1 37 41 1 38 39 1 39 40 1 40 42 1', 'C29H42O8', 518.345, 'M', 'hca07_1522_3', 5019, '', '', '1', 34, 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
(20074, 'Withafastuosin E', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@H:20]([CH2:21]O)[C@@:17]3([H])[CH2:16][CH2:15][C@@:14]4([H])[C@:8]2([H])[CH2:7][C@H:6](O)[C@@:5]1(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O)[C:26](=O)O5', '[H][C@]5([C@H](CO)[C@@]3([H])CC[C@@]4([H])[C@]2([H])C[C@H](O)[C@@]1(O)CC=CC(=O)[C@]1(C)[C@@]2([H])CC[C@]34C)CC(C)=C(CO)C(=O)O5', '[H][C@:79]5([C@H:47]([CH2:60]O)[C@@:47]3([H])[CH2:28][CH2:25][C@@:57]4([H])[C@:31]2([H])[CH2:34][C@H:75](O)[C@@:78]1(O)[CH2:37][CH:144]=[CH:129][C:208](=O)[C@:53]1([CH3:16])[C@@:41]2([H])[CH2:25][CH2:43][C@:44]34[CH3:13])[CH2:34][C:159]([CH3:20])=[C:126]([CH2:56]O)[C:169](=O)O5', '40 44 H 19.47 -9.91 H 17.29 -11.59 H 16.29 -13.54 H 13.71 -13.54 H 14.98 -12.11 C:28 21.73 -5.93 C:18 16.29 -9.59 C:19 12.41 -11.75 O 11.17 -11.08 O 22.76 -10.70 O 24.56 -9.07 O 17.56 -6.79 O 13.71 -16.88 O 12.41 -16.12 C:3 9.90 -14.73 C:2 9.90 -13.23 C:27 23.62 -8.03 C:21 17.10 -8.12 C:4 11.17 -15.49 C:16 18.44 -11.75 C:15 17.61 -12.89 C:11 13.71 -11.04 C:12 14.98 -10.29 C:23 19.92 -7.58 C:7 14.98 -14.73 O 20.45 -9.98 C:24 21.29 -7.28 C:1 11.17 -12.47 C:26 21.83 -9.68 C:25 22.24 -8.32 C:6 13.71 -15.49 C:20 18.04 -9.21 C:22 19.47 -8.91 C:17 17.61 -10.58 C:14 16.29 -12.47 C:9 13.71 -12.47 C:8 14.98 -13.23 C:13 16.29 -11.04 C:10 12.41 -13.23 C:5 12.41 -14.73 33 1 -2 34 2 -2 35 3 -2 36 4 -2 37 5 -1 6 27 1 38 7 -1 39 8 -1 9 28 2 10 29 2 11 17 1 12 18 1 31 13 -2 40 14 -2 15 16 2 15 19 1 16 28 1 17 30 1 32 18 -1 19 40 1 20 21 1 20 34 1 21 35 1 22 23 1 22 36 1 23 38 1 24 27 1 24 33 1 25 31 1 25 37 1 26 29 1 26 33 1 27 30 2 28 39 1 29 30 1 31 40 1 32 33 1 32 34 1 34 38 1 35 37 1 35 38 1 36 37 1 36 39 1 39 40 1', '40 44 H 19.47 -9.91 H 17.29 -11.59 H 16.29 -13.54 H 13.71 -13.54 H 14.98 -12.11 C 21.73 -5.93 C 16.29 -9.59 C 12.41 -11.75 O 11.17 -11.08 O 22.76 -10.70 O 24.56 -9.07 O 17.56 -6.79 O 13.71 -16.88 O 12.41 -16.12 C 9.90 -14.73 C 9.90 -13.23 C 23.62 -8.03 C 17.10 -8.12 C 11.17 -15.49 C 18.44 -11.75 C 17.61 -12.89 C 13.71 -11.04 C 14.98 -10.29 C 19.92 -7.58 C 14.98 -14.73 O 20.45 -9.98 C 21.29 -7.28 C 11.17 -12.47 C 21.83 -9.68 C 22.24 -8.32 C 13.71 -15.49 C 18.04 -9.21 C 19.47 -8.91 C 17.61 -10.58 C 16.29 -12.47 C 13.71 -12.47 C 14.98 -13.23 C 16.29 -11.04 C 12.41 -13.23 C 12.41 -14.73 33 1 -2 34 2 -2 35 3 -2 36 4 -2 37 5 -1 6 27 1 38 7 -1 39 8 -1 9 28 2 10 29 2 11 17 1 12 18 1 31 13 -2 40 14 -2 15 16 2 15 19 1 16 28 1 17 30 1 32 18 -1 19 40 1 20 21 1 20 34 1 21 35 1 22 23 1 22 36 1 23 38 1 24 27 1 24 33 1 25 31 1 25 37 1 26 29 1 26 33 1 27 30 2 28 39 1 29 30 1 31 40 1 32 33 1 32 34 1 34 38 1 35 37 1 35 38 1 36 37 1 36 39 1 39 40 1', '40 44 H 19.47 -9.91 H 17.29 -11.59 H 16.29 -13.54 H 13.71 -13.54 H 14.98 -12.11 C:20 21.73 -5.93 C:13 16.29 -9.59 C:16 12.41 -11.75 O 11.17 -11.08 O 22.76 -10.70 O 24.56 -9.07 O 17.56 -6.79 O 13.71 -16.88 O 12.41 -16.12 C:144 9.90 -14.73 C:129 9.90 -13.23 C:56 23.62 -8.03 C:60 17.10 -8.12 C:37 11.17 -15.49 C:28 18.44 -11.75 C:25 17.61 -12.89 C:25 13.71 -11.04 C:43 14.98 -10.29 C:34 19.92 -7.58 C:34 14.98 -14.73 O 20.45 -9.98 C:159 21.29 -7.28 C:208 11.17 -12.47 C:169 21.83 -9.68 C:126 22.24 -8.32 C:75 13.71 -15.49 C:47 18.04 -9.21 C:79 19.47 -8.91 C:47 17.61 -10.58 C:57 16.29 -12.47 C:41 13.71 -12.47 C:31 14.98 -13.23 C:44 16.29 -11.04 C:53 12.41 -13.23 C:78 12.41 -14.73 33 1 -2 34 2 -2 35 3 -2 36 4 -2 37 5 -1 6 27 1 38 7 -1 39 8 -1 9 28 2 10 29 2 11 17 1 12 18 1 31 13 -2 40 14 -2 15 16 2 15 19 1 16 28 1 17 30 1 32 18 -1 19 40 1 20 21 1 20 34 1 21 35 1 22 23 1 22 36 1 23 38 1 24 27 1 24 33 1 25 31 1 25 37 1 26 29 1 26 33 1 27 30 2 28 39 1 29 30 1 31 40 1 32 33 1 32 34 1 34 38 1 35 37 1 35 38 1 36 37 1 36 39 1 39 40 1', 'C28H40O7', 488.335, 'M', 'hca07_1522_4', 5019, '', '', '1', 34, NULL, NULL),
(20075, 'Withametelin C', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@H:20]([CH2:21]O)[C@@:17]3([H])[CH2:16][CH2:15][C@@:14]4([H])[C@:8]2([H])[CH2:7][C@H:6](O)[C@@:5]1(O)[CH2:4][CH2:3][CH2:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O5', '[H][C@]5([C@H](CO)[C@@]3([H])CC[C@@]4([H])[C@]2([H])C[C@H](O)[C@@]1(O)CCCC(=O)[C@]1(C)[C@@]2([H])CC[C@]34C)CC(C)=C(C)C(=O)O5', '[H][C@:77]5([C@H:45]([CH2:58]O)[C@@:47]3([H])[CH2:27][CH2:24][C@@:56]4([H])[C@:30]2([H])[CH2:34][C@H:74](O)[C@@:78]1(O)[CH2:30][CH2:21][CH2:37][C:213](=O)[C@:54]1([CH3:17])[C@@:41]2([H])[CH2:23][CH2:39][C@:43]34[CH3:13])[CH2:32][C:151]([CH3:20])=[C:120]([CH3:13])[C:166](=O)O5', '39 43 H 19.97 -9.91 H 17.79 -11.59 H 16.79 -13.54 H 14.21 -13.54 H 15.48 -12.11 C:28 22.23 -5.93 C:27 24.12 -8.03 C:18 16.79 -9.59 C:19 12.91 -11.75 O 23.26 -10.70 O 11.67 -11.08 O 18.06 -6.79 O 14.21 -16.88 O 12.91 -16.12 C:3 10.40 -14.73 C:21 17.60 -8.12 C:2 10.40 -13.23 C:4 11.67 -15.49 C:16 18.94 -11.75 C:15 18.11 -12.89 C:11 14.21 -11.04 C:12 15.48 -10.29 C:23 20.42 -7.58 C:7 15.48 -14.73 O 20.95 -9.98 C:24 21.79 -7.28 C:25 22.74 -8.32 C:26 22.33 -9.68 C:1 11.67 -12.47 C:6 14.21 -15.49 C:20 18.54 -9.21 C:22 19.97 -8.91 C:17 18.11 -10.58 C:14 16.79 -12.47 C:9 14.21 -12.47 C:8 15.48 -13.23 C:13 16.79 -11.04 C:10 12.91 -13.23 C:5 12.91 -14.73 32 1 -2 33 2 -2 34 3 -2 35 4 -2 36 5 -1 6 26 1 7 27 1 37 8 -1 38 9 -1 10 28 2 11 29 2 12 16 1 30 13 -2 39 14 -2 15 17 1 15 18 1 31 16 -1 17 29 1 18 39 1 19 20 1 19 33 1 20 34 1 21 22 1 21 35 1 22 37 1 23 26 1 23 32 1 24 30 1 24 36 1 25 28 1 25 32 1 26 27 2 27 28 1 29 38 1 30 39 1 31 32 1 31 33 1 33 37 1 34 36 1 34 37 1 35 36 1 35 38 1 38 39 1', '39 43 H 19.97 -9.91 H 17.79 -11.59 H 16.79 -13.54 H 14.21 -13.54 H 15.48 -12.11 C 22.23 -5.93 C 24.12 -8.03 C 16.79 -9.59 C 12.91 -11.75 O 23.26 -10.70 O 11.67 -11.08 O 18.06 -6.79 O 14.21 -16.88 O 12.91 -16.12 C 10.40 -14.73 C 17.60 -8.12 C 10.40 -13.23 C 11.67 -15.49 C 18.94 -11.75 C 18.11 -12.89 C 14.21 -11.04 C 15.48 -10.29 C 20.42 -7.58 C 15.48 -14.73 O 20.95 -9.98 C 21.79 -7.28 C 22.74 -8.32 C 22.33 -9.68 C 11.67 -12.47 C 14.21 -15.49 C 18.54 -9.21 C 19.97 -8.91 C 18.11 -10.58 C 16.79 -12.47 C 14.21 -12.47 C 15.48 -13.23 C 16.79 -11.04 C 12.91 -13.23 C 12.91 -14.73 32 1 -2 33 2 -2 34 3 -2 35 4 -2 36 5 -1 6 26 1 7 27 1 37 8 -1 38 9 -1 10 28 2 11 29 2 12 16 1 30 13 -2 39 14 -2 15 17 1 15 18 1 31 16 -1 17 29 1 18 39 1 19 20 1 19 33 1 20 34 1 21 22 1 21 35 1 22 37 1 23 26 1 23 32 1 24 30 1 24 36 1 25 28 1 25 32 1 26 27 2 27 28 1 29 38 1 30 39 1 31 32 1 31 33 1 33 37 1 34 36 1 34 37 1 35 36 1 35 38 1 38 39 1', '39 43 H 19.97 -9.91 H 17.79 -11.59 H 16.79 -13.54 H 14.21 -13.54 H 15.48 -12.11 C:20 22.23 -5.93 C:13 24.12 -8.03 C:13 16.79 -9.59 C:17 12.91 -11.75 O 23.26 -10.70 O 11.67 -11.08 O 18.06 -6.79 O 14.21 -16.88 O 12.91 -16.12 C:21 10.40 -14.73 C:58 17.60 -8.12 C:37 10.40 -13.23 C:30 11.67 -15.49 C:27 18.94 -11.75 C:24 18.11 -12.89 C:23 14.21 -11.04 C:39 15.48 -10.29 C:32 20.42 -7.58 C:34 15.48 -14.73 O 20.95 -9.98 C:151 21.79 -7.28 C:120 22.74 -8.32 C:166 22.33 -9.68 C:213 11.67 -12.47 C:74 14.21 -15.49 C:45 18.54 -9.21 C:77 19.97 -8.91 C:47 18.11 -10.58 C:56 16.79 -12.47 C:41 14.21 -12.47 C:30 15.48 -13.23 C:43 16.79 -11.04 C:54 12.91 -13.23 C:78 12.91 -14.73 32 1 -2 33 2 -2 34 3 -2 35 4 -2 36 5 -1 6 26 1 7 27 1 37 8 -1 38 9 -1 10 28 2 11 29 2 12 16 1 30 13 -2 39 14 -2 15 17 1 15 18 1 31 16 -1 17 29 1 18 39 1 19 20 1 19 33 1 20 34 1 21 22 1 21 35 1 22 37 1 23 26 1 23 32 1 24 30 1 24 36 1 25 28 1 25 32 1 26 27 2 27 28 1 29 38 1 30 39 1 31 32 1 31 33 1 33 37 1 34 36 1 34 37 1 35 36 1 35 38 1 38 39 1', 'C28H42O6', 474.336, 'M', 'hca07_1522_5', 5019, '', '', '1', 34, NULL, NULL),
(20076, '', '(=(15S,17S)-22,26-epoxy-14,15,17,20-tetrahydroxyergosta-2,5,24-triene-1,26-dione', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@:20]([CH3:21])(O)[C@:17]3(O)[CH2:16][C@H:15](O)[C@@:14]4(O)[C@:8]2([H])[CH2:7][CH:6]=[C:5]1[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O5', '[H][C@]5([C@](C)(O)[C@]3(O)C[C@H](O)[C@@]4(O)[C@]2([H])CC=C1CC=CC(=O)[C@]1(C)[C@@]2([H])CC[C@]34C)CC(C)=C(C)C(=O)O5', '[H][C@:81]5([C@:78]([CH3:19])(O)[C@:88]3(O)[CH2:46][C@H:75](O)[C@@:82]4(O)[C@:33]2([H])[CH2:26][CH:125]=[C:135]1[CH2:33][CH:146]=[CH:127][C:203](=O)[C@:50]1([CH3:18])[C@@:35]2([H])[CH2:23][CH2:32][C@:53]34[CH3:20])[CH2:34][C:151]([CH3:12])=[C:120]([CH3:20])[C:166](=O)O5', '38 42 H 19.90 -10.64 H 15.48 -12.81 H 14.24 -14.22 C:28 22.13 -6.70 C:27 24.00 -8.77 C:21 18.21 -8.59 C:19 12.93 -12.44 C:18 16.78 -10.32 O 11.70 -11.78 O 23.16 -11.42 O 18.48 -14.90 O 17.19 -9.32 O 17.67 -12.61 O 16.81 -14.54 C:3 10.46 -15.40 C:2 10.46 -13.91 C:6 14.24 -16.15 C:4 11.70 -16.15 C:7 15.48 -15.40 C:11 14.24 -11.75 C:12 15.48 -11.02 C:23 20.34 -8.32 C:16 18.91 -12.44 O 20.87 -10.71 C:24 21.70 -8.02 C:25 22.65 -9.06 C:1 11.70 -13.16 C:26 22.23 -10.41 C:5 12.93 -15.40 C:15 18.08 -13.58 C:22 19.90 -9.64 C:20 18.51 -9.93 C:8 15.48 -13.91 C:9 14.24 -13.16 C:10 12.93 -13.91 C:13 16.78 -11.75 C:17 18.08 -11.30 C:14 16.78 -13.16 31 1 -2 33 2 -1 34 3 -2 4 25 1 5 26 1 32 6 -2 35 7 -1 36 8 -1 9 27 2 10 28 2 30 11 -2 32 12 -1 37 13 -1 38 14 -2 15 16 2 15 18 1 16 27 1 17 19 1 17 29 2 18 29 1 19 33 1 20 21 1 20 34 1 21 36 1 22 25 1 22 31 1 23 30 1 23 37 1 24 28 1 24 31 1 25 26 2 26 28 1 27 35 1 29 35 1 30 38 1 31 32 1 32 37 1 33 34 1 33 38 1 34 35 1 36 37 1 36 38 1', '38 42 H 19.90 -10.64 H 15.48 -12.81 H 14.24 -14.22 C 22.13 -6.70 C 24.00 -8.77 C 18.21 -8.59 C 12.93 -12.44 C 16.78 -10.32 O 11.70 -11.78 O 23.16 -11.42 O 18.48 -14.90 O 17.19 -9.32 O 17.67 -12.61 O 16.81 -14.54 C 10.46 -15.40 C 10.46 -13.91 C 14.24 -16.15 C 11.70 -16.15 C 15.48 -15.40 C 14.24 -11.75 C 15.48 -11.02 C 20.34 -8.32 C 18.91 -12.44 O 20.87 -10.71 C 21.70 -8.02 C 22.65 -9.06 C 11.70 -13.16 C 22.23 -10.41 C 12.93 -15.40 C 18.08 -13.58 C 19.90 -9.64 C 18.51 -9.93 C 15.48 -13.91 C 14.24 -13.16 C 12.93 -13.91 C 16.78 -11.75 C 18.08 -11.30 C 16.78 -13.16 31 1 -2 33 2 -1 34 3 -2 4 25 1 5 26 1 32 6 -2 35 7 -1 36 8 -1 9 27 2 10 28 2 30 11 -2 32 12 -1 37 13 -1 38 14 -2 15 16 2 15 18 1 16 27 1 17 19 1 17 29 2 18 29 1 19 33 1 20 21 1 20 34 1 21 36 1 22 25 1 22 31 1 23 30 1 23 37 1 24 28 1 24 31 1 25 26 2 26 28 1 27 35 1 29 35 1 30 38 1 31 32 1 32 37 1 33 34 1 33 38 1 34 35 1 36 37 1 36 38 1', '38 42 H 19.90 -10.64 H 15.48 -12.81 H 14.24 -14.22 C:12 22.13 -6.70 C:20 24.00 -8.77 C:19 18.21 -8.59 C:18 12.93 -12.44 C:20 16.78 -10.32 O 11.70 -11.78 O 23.16 -11.42 O 18.48 -14.90 O 17.19 -9.32 O 17.67 -12.61 O 16.81 -14.54 C:146 10.46 -15.40 C:127 10.46 -13.91 C:125 14.24 -16.15 C:33 11.70 -16.15 C:26 15.48 -15.40 C:23 14.24 -11.75 C:32 15.48 -11.02 C:34 20.34 -8.32 C:46 18.91 -12.44 O 20.87 -10.71 C:151 21.70 -8.02 C:120 22.65 -9.06 C:203 11.70 -13.16 C:166 22.23 -10.41 C:135 12.93 -15.40 C:75 18.08 -13.58 C:81 19.90 -9.64 C:78 18.51 -9.93 C:33 15.48 -13.91 C:35 14.24 -13.16 C:50 12.93 -13.91 C:53 16.78 -11.75 C:88 18.08 -11.30 C:82 16.78 -13.16 31 1 -2 33 2 -1 34 3 -2 4 25 1 5 26 1 32 6 -2 35 7 -1 36 8 -1 9 27 2 10 28 2 30 11 -2 32 12 -1 37 13 -1 38 14 -2 15 16 2 15 18 1 16 27 1 17 19 1 17 29 2 18 29 1 19 33 1 20 21 1 20 34 1 21 36 1 22 25 1 22 31 1 23 30 1 23 37 1 24 28 1 24 31 1 25 26 2 26 28 1 27 35 1 29 35 1 30 38 1 31 32 1 32 37 1 33 34 1 33 38 1 34 35 1 36 37 1 36 38 1', 'C28H38O7', 486.319, 'D', 'hca07_346_1', 5020, '', '', '1', 34, NULL, NULL),
(20077, 'Withanolides F', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@:20]([CH3:21])(O)[C@:17]3(O)[CH2:16][CH2:15][C@@:14]4(O)[C@:8]2([H])[CH2:7][CH:6]=[C:5]1[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O5', '[H][C@]5([C@](C)(O)[C@]3(O)CC[C@@]4(O)[C@]2([H])CC=C1CC=CC(=O)[C@]1(C)[C@@]2([H])CC[C@]34C)CC(C)=C(C)C(=O)O5', '[H][C@:81]5([C@:78]([CH3:19])(O)[C@:87]3(O)[CH2:36][CH2:32][C@@:81]4(O)[C@:37]2([H])[CH2:25][CH:125]=[C:135]1[CH2:33][CH:147]=[CH:127][C:204](=O)[C@:50]1([CH3:18])[C@@:35]2([H])[CH2:23][CH2:30][C@:54]34[CH3:20])[CH2:34][C:151]([CH3:12])=[C:120]([CH3:20])[C:166](=O)O5', '37 41 H 19.90 -10.64 H 14.25 -14.23 H 15.48 -12.82 C:28 22.13 -6.70 C:27 24.00 -8.77 C:21 18.21 -8.59 C:18 16.78 -10.32 C:19 12.94 -12.45 O 11.70 -11.79 O 23.16 -11.42 O 17.19 -9.32 O 17.67 -12.62 O 16.81 -14.54 C:3 10.46 -15.40 C:2 10.46 -13.92 C:6 14.25 -16.15 C:4 11.70 -16.15 C:7 15.48 -15.40 C:11 14.25 -11.75 C:12 15.48 -11.02 C:16 18.91 -12.45 C:15 18.08 -13.59 C:23 20.34 -8.32 O 20.87 -10.71 C:24 21.70 -8.02 C:25 22.65 -9.06 C:1 11.70 -13.17 C:26 22.23 -10.41 C:5 12.94 -15.40 C:22 19.90 -9.64 C:20 18.51 -9.93 C:9 14.25 -13.17 C:8 15.48 -13.92 C:13 16.78 -11.75 C:10 12.94 -13.92 C:17 18.08 -11.30 C:14 16.78 -13.17 30 1 -2 32 2 -2 33 3 -1 4 25 1 5 26 1 31 6 -2 34 7 -1 35 8 -1 9 27 2 10 28 2 31 11 -1 36 12 -1 37 13 -2 14 15 2 14 17 1 15 27 1 16 18 1 16 29 2 17 29 1 18 33 1 19 20 1 19 32 1 20 34 1 21 22 1 21 36 1 22 37 1 23 25 1 23 30 1 24 28 1 24 30 1 25 26 2 26 28 1 27 35 1 29 35 1 30 31 1 31 36 1 32 33 1 32 35 1 33 37 1 34 36 1 34 37 1', '37 41 H 19.90 -10.64 H 14.25 -14.23 H 15.48 -12.82 C 22.13 -6.70 C 24.00 -8.77 C 18.21 -8.59 C 16.78 -10.32 C 12.94 -12.45 O 11.70 -11.79 O 23.16 -11.42 O 17.19 -9.32 O 17.67 -12.62 O 16.81 -14.54 C 10.46 -15.40 C 10.46 -13.92 C 14.25 -16.15 C 11.70 -16.15 C 15.48 -15.40 C 14.25 -11.75 C 15.48 -11.02 C 18.91 -12.45 C 18.08 -13.59 C 20.34 -8.32 O 20.87 -10.71 C 21.70 -8.02 C 22.65 -9.06 C 11.70 -13.17 C 22.23 -10.41 C 12.94 -15.40 C 19.90 -9.64 C 18.51 -9.93 C 14.25 -13.17 C 15.48 -13.92 C 16.78 -11.75 C 12.94 -13.92 C 18.08 -11.30 C 16.78 -13.17 30 1 -2 32 2 -2 33 3 -1 4 25 1 5 26 1 31 6 -2 34 7 -1 35 8 -1 9 27 2 10 28 2 31 11 -1 36 12 -1 37 13 -2 14 15 2 14 17 1 15 27 1 16 18 1 16 29 2 17 29 1 18 33 1 19 20 1 19 32 1 20 34 1 21 22 1 21 36 1 22 37 1 23 25 1 23 30 1 24 28 1 24 30 1 25 26 2 26 28 1 27 35 1 29 35 1 30 31 1 31 36 1 32 33 1 32 35 1 33 37 1 34 36 1 34 37 1', '37 41 H 19.90 -10.64 H 14.25 -14.23 H 15.48 -12.82 C:12 22.13 -6.70 C:20 24.00 -8.77 C:19 18.21 -8.59 C:20 16.78 -10.32 C:18 12.94 -12.45 O 11.70 -11.79 O 23.16 -11.42 O 17.19 -9.32 O 17.67 -12.62 O 16.81 -14.54 C:147 10.46 -15.40 C:127 10.46 -13.92 C:125 14.25 -16.15 C:33 11.70 -16.15 C:25 15.48 -15.40 C:23 14.25 -11.75 C:30 15.48 -11.02 C:36 18.91 -12.45 C:32 18.08 -13.59 C:34 20.34 -8.32 O 20.87 -10.71 C:151 21.70 -8.02 C:120 22.65 -9.06 C:204 11.70 -13.17 C:166 22.23 -10.41 C:135 12.94 -15.40 C:81 19.90 -9.64 C:78 18.51 -9.93 C:35 14.25 -13.17 C:37 15.48 -13.92 C:54 16.78 -11.75 C:50 12.94 -13.92 C:87 18.08 -11.30 C:81 16.78 -13.17 30 1 -2 32 2 -2 33 3 -1 4 25 1 5 26 1 31 6 -2 34 7 -1 35 8 -1 9 27 2 10 28 2 31 11 -1 36 12 -1 37 13 -2 14 15 2 14 17 1 15 27 1 16 18 1 16 29 2 17 29 1 18 33 1 19 20 1 19 32 1 20 34 1 21 22 1 21 36 1 22 37 1 23 25 1 23 30 1 24 28 1 24 30 1 25 26 2 26 28 1 27 35 1 29 35 1 30 31 1 31 36 1 32 33 1 32 35 1 33 37 1 34 36 1 34 37 1', 'C28H38O6', 470.32, 'D', 'hca07_346_2', 5020, '', '', '1', 34, NULL, NULL),
(20078, 'Withanolide J', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@:20]([CH3:21])(O)[C@@:17]3(O)[CH2:16][CH2:15][C@@:14]4(O)[C@:8]2([H])[CH2:7][CH:6]=[C:5]1[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O5', '[H][C@]5([C@](C)(O)[C@@]3(O)CC[C@@]4(O)[C@]2([H])CC=C1CC=CC(=O)[C@]1(C)[C@@]2([H])CC[C@]34C)CC(C)=C(C)C(=O)O5', '[H][C@:80]5([C@:77]([CH3:20])(O)[C@@:88]3(O)[CH2:34][CH2:33][C@@:85]4(O)[C@:36]2([H])[CH2:25][CH:125]=[C:136]1[CH2:33][CH:147]=[CH:127][C:204](=O)[C@:52]1([CH3:19])[C@@:36]2([H])[CH2:22][CH2:27][C@:51]34[CH3:18])[CH2:32][C:151]([CH3:12])=[C:120]([CH3:20])[C:166](=O)O5', '37 41 H 19.89 -10.63 H 14.24 -14.22 H 15.47 -12.81 C:28 22.12 -6.70 C:27 23.99 -8.77 C:21 18.20 -8.59 C:18 16.77 -10.31 C:19 12.93 -12.44 O 11.69 -11.78 O 23.15 -11.41 O 17.18 -9.32 O 17.66 -12.61 O 16.80 -14.53 C:3 10.45 -15.39 C:2 10.45 -13.91 C:6 14.24 -16.14 C:4 11.69 -16.14 C:7 15.47 -15.39 C:11 14.24 -11.74 C:12 15.47 -11.01 C:16 18.90 -12.44 C:15 18.07 -13.58 C:23 20.33 -8.32 O 20.86 -10.70 C:24 21.69 -8.02 C:25 22.64 -9.06 C:1 11.69 -13.16 C:26 22.22 -10.40 C:5 12.93 -15.39 C:22 19.89 -9.63 C:20 18.50 -9.92 C:9 14.24 -13.16 C:8 15.47 -13.91 C:13 16.77 -11.74 C:10 12.93 -13.91 C:17 18.07 -11.29 C:14 16.77 -13.16 30 1 -2 32 2 -2 33 3 -1 4 25 1 5 26 1 31 6 -2 34 7 -1 35 8 -1 9 27 2 10 28 2 31 11 -1 36 12 -2 37 13 -2 14 15 2 14 17 1 15 27 1 16 18 1 16 29 2 17 29 1 18 33 1 19 20 1 19 32 1 20 34 1 21 22 1 21 36 1 22 37 1 23 25 1 23 30 1 24 28 1 24 30 1 25 26 2 26 28 1 27 35 1 29 35 1 30 31 1 31 36 1 32 33 1 32 35 1 33 37 1 34 36 1 34 37 1', '37 41 H 19.89 -10.63 H 14.24 -14.22 H 15.47 -12.81 C 22.12 -6.70 C 23.99 -8.77 C 18.20 -8.59 C 16.77 -10.31 C 12.93 -12.44 O 11.69 -11.78 O 23.15 -11.41 O 17.18 -9.32 O 17.66 -12.61 O 16.80 -14.53 C 10.45 -15.39 C 10.45 -13.91 C 14.24 -16.14 C 11.69 -16.14 C 15.47 -15.39 C 14.24 -11.74 C 15.47 -11.01 C 18.90 -12.44 C 18.07 -13.58 C 20.33 -8.32 O 20.86 -10.70 C 21.69 -8.02 C 22.64 -9.06 C 11.69 -13.16 C 22.22 -10.40 C 12.93 -15.39 C 19.89 -9.63 C 18.50 -9.92 C 14.24 -13.16 C 15.47 -13.91 C 16.77 -11.74 C 12.93 -13.91 C 18.07 -11.29 C 16.77 -13.16 30 1 -2 32 2 -2 33 3 -1 4 25 1 5 26 1 31 6 -2 34 7 -1 35 8 -1 9 27 2 10 28 2 31 11 -1 36 12 -2 37 13 -2 14 15 2 14 17 1 15 27 1 16 18 1 16 29 2 17 29 1 18 33 1 19 20 1 19 32 1 20 34 1 21 22 1 21 36 1 22 37 1 23 25 1 23 30 1 24 28 1 24 30 1 25 26 2 26 28 1 27 35 1 29 35 1 30 31 1 31 36 1 32 33 1 32 35 1 33 37 1 34 36 1 34 37 1', '37 41 H 19.89 -10.63 H 14.24 -14.22 H 15.47 -12.81 C:12 22.12 -6.70 C:20 23.99 -8.77 C:20 18.20 -8.59 C:18 16.77 -10.31 C:19 12.93 -12.44 O 11.69 -11.78 O 23.15 -11.41 O 17.18 -9.32 O 17.66 -12.61 O 16.80 -14.53 C:147 10.45 -15.39 C:127 10.45 -13.91 C:125 14.24 -16.14 C:33 11.69 -16.14 C:25 15.47 -15.39 C:22 14.24 -11.74 C:27 15.47 -11.01 C:34 18.90 -12.44 C:33 18.07 -13.58 C:32 20.33 -8.32 O 20.86 -10.70 C:151 21.69 -8.02 C:120 22.64 -9.06 C:204 11.69 -13.16 C:166 22.22 -10.40 C:136 12.93 -15.39 C:80 19.89 -9.63 C:77 18.50 -9.92 C:36 14.24 -13.16 C:36 15.47 -13.91 C:51 16.77 -11.74 C:52 12.93 -13.91 C:88 18.07 -11.29 C:85 16.77 -13.16 30 1 -2 32 2 -2 33 3 -1 4 25 1 5 26 1 31 6 -2 34 7 -1 35 8 -1 9 27 2 10 28 2 31 11 -1 36 12 -2 37 13 -2 14 15 2 14 17 1 15 27 1 16 18 1 16 29 2 17 29 1 18 33 1 19 20 1 19 32 1 20 34 1 21 22 1 21 36 1 22 37 1 23 25 1 23 30 1 24 28 1 24 30 1 25 26 2 26 28 1 27 35 1 29 35 1 30 31 1 31 36 1 32 33 1 32 35 1 33 37 1 34 36 1 34 37 1', 'C28H38O6', 470.32, 'D', 'hca07_346_3', 5020, '', '', '1', 34, NULL, NULL),
(20079, 'Physalin W', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@@:8]23[CH:7]=[CH:6][C:5]1=[CH:4][C@@H:3](O)[CH2:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@@:13]5(O)[C:18](=O)O[C@@:20]4([CH3:21])[C@H:22]8[CH2:23][C@:24]6([CH3:28])[C@H:25]([CH2:27]O[C@:14]37[C:15](=O)O[C@@:17]45[C@:16]67[H])[C:26](=O)O8', '[H][C@@]23C=CC1=C[C@@H](O)CC(=O)[C@]1(C)[C@@]2([H])CC[C@@]5(O)C(=O)O[C@@]4(C)[C@H]8C[C@]6(C)[C@H](CO[C@]37C(=O)O[C@@]45[C@]67[H])C(=O)O8', '[H][C@@:48]23[CH:128]=[CH:127][C:140]1=[CH:128][C@@H:66](O)[CH2:47][C:211](=O)[C@:51]1([CH3:18])[C@@:37]2([H])[CH2:21][CH2:29][C@@:78]5(O)[C:173](=O)O[C@@:82]4([CH3:21])[C@H:76]8[CH2:30][C@:28]6([CH3:30])[C@H:39]([CH2:61]O[C@:81]37[C:171](=O)O[C@@:83]45[C@:47]67[H])[C:170](=O)O8', '41 48 H 16.82 -12.23 H 15.58 -13.54 H 19.15 -12.60 C:28 20.10 -13.61 C:19 14.32 -11.87 C:21 20.55 -8.50 O 13.13 -11.17 O 23.73 -12.40 O 16.67 -7.36 O 16.72 -10.89 O 10.76 -15.46 O 16.14 -8.89 C:6 15.58 -15.46 C:7 16.82 -14.73 C:4 13.13 -15.46 C:11 15.25 -11.24 C:12 15.97 -10.06 C:27 20.55 -14.27 C:2 11.92 -13.30 C:23 21.11 -11.27 O 18.95 -14.15 O 22.10 -10.56 O 18.95 -8.23 O 19.77 -10.95 C:1 13.13 -12.57 C:26 22.41 -11.94 C:18 17.59 -8.37 C:15 17.30 -11.59 C:5 14.32 -14.73 C:3 11.92 -14.73 C:22 20.83 -9.93 C:25 21.31 -12.86 C:8 16.82 -13.30 C:9 15.58 -12.57 C:24 20.06 -12.19 C:10 14.32 -13.30 C:20 19.52 -9.48 C:16 18.85 -11.75 C:13 17.30 -9.69 C:14 18.14 -12.93 C:17 18.50 -10.41 33 1 -1 34 2 -2 38 3 -1 35 4 -1 36 5 -1 37 6 -2 7 25 2 8 26 2 9 27 2 10 28 2 30 11 -1 39 12 -2 13 14 2 13 29 1 14 33 1 15 29 2 15 30 1 16 17 1 16 34 1 17 39 1 18 21 1 32 18 -1 19 25 1 19 30 1 20 31 1 20 35 1 40 21 -1 22 26 1 31 22 -2 23 27 1 23 37 1 24 28 1 41 24 -2 25 36 1 26 32 1 27 39 1 28 40 1 29 36 1 31 37 1 32 35 1 33 34 1 33 40 1 34 36 1 35 38 1 37 41 1 38 40 1 38 41 1 39 41 1', '41 48 H 16.82 -12.23 H 15.58 -13.54 H 19.15 -12.60 C 20.10 -13.61 C 14.32 -11.87 C 20.55 -8.50 O 13.13 -11.17 O 23.73 -12.40 O 16.67 -7.36 O 16.72 -10.89 O 10.76 -15.46 O 16.14 -8.89 C 15.58 -15.46 C 16.82 -14.73 C 13.13 -15.46 C 15.25 -11.24 C 15.97 -10.06 C 20.55 -14.27 C 11.92 -13.30 C 21.11 -11.27 O 18.95 -14.15 O 22.10 -10.56 O 18.95 -8.23 O 19.77 -10.95 C 13.13 -12.57 C 22.41 -11.94 C 17.59 -8.37 C 17.30 -11.59 C 14.32 -14.73 C 11.92 -14.73 C 20.83 -9.93 C 21.31 -12.86 C 16.82 -13.30 C 15.58 -12.57 C 20.06 -12.19 C 14.32 -13.30 C 19.52 -9.48 C 18.85 -11.75 C 17.30 -9.69 C 18.14 -12.93 C 18.50 -10.41 33 1 -1 34 2 -2 38 3 -1 35 4 -1 36 5 -1 37 6 -2 7 25 2 8 26 2 9 27 2 10 28 2 30 11 -1 39 12 -2 13 14 2 13 29 1 14 33 1 15 29 2 15 30 1 16 17 1 16 34 1 17 39 1 18 21 1 32 18 -1 19 25 1 19 30 1 20 31 1 20 35 1 40 21 -1 22 26 1 31 22 -2 23 27 1 23 37 1 24 28 1 41 24 -2 25 36 1 26 32 1 27 39 1 28 40 1 29 36 1 31 37 1 32 35 1 33 34 1 33 40 1 34 36 1 35 38 1 37 41 1 38 40 1 38 41 1 39 41 1', '41 48 H 16.82 -12.23 H 15.58 -13.54 H 19.15 -12.60 C:30 20.10 -13.61 C:18 14.32 -11.87 C:21 20.55 -8.50 O 13.13 -11.17 O 23.73 -12.40 O 16.67 -7.36 O 16.72 -10.89 O 10.76 -15.46 O 16.14 -8.89 C:127 15.58 -15.46 C:128 16.82 -14.73 C:128 13.13 -15.46 C:21 15.25 -11.24 C:29 15.97 -10.06 C:61 20.55 -14.27 C:47 11.92 -13.30 C:30 21.11 -11.27 O 18.95 -14.15 O 22.10 -10.56 O 18.95 -8.23 O 19.77 -10.95 C:211 13.13 -12.57 C:170 22.41 -11.94 C:173 17.59 -8.37 C:171 17.30 -11.59 C:140 14.32 -14.73 C:66 11.92 -14.73 C:76 20.83 -9.93 C:39 21.31 -12.86 C:48 16.82 -13.30 C:37 15.58 -12.57 C:28 20.06 -12.19 C:51 14.32 -13.30 C:82 19.52 -9.48 C:47 18.85 -11.75 C:78 17.30 -9.69 C:81 18.14 -12.93 C:83 18.50 -10.41 33 1 -1 34 2 -2 38 3 -1 35 4 -1 36 5 -1 37 6 -2 7 25 2 8 26 2 9 27 2 10 28 2 30 11 -1 39 12 -2 13 14 2 13 29 1 14 33 1 15 29 2 15 30 1 16 17 1 16 34 1 17 39 1 18 21 1 32 18 -1 19 25 1 19 30 1 20 31 1 20 35 1 40 21 -1 22 26 1 31 22 -2 23 27 1 23 37 1 24 28 1 41 24 -2 25 36 1 26 32 1 27 39 1 28 40 1 29 36 1 31 37 1 32 35 1 33 34 1 33 40 1 34 36 1 35 38 1 37 41 1 38 40 1 38 41 1 39 41 1', 'C28H30O10', 526.317, 'D', 'hca07_963_1', 5020, '', '', '1', 34, NULL, NULL),
(20080, 'Physalin X', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@@:8]23[CH:7]=[CH:6][C:5]1=[CH:4][C@H:3](O)[CH2:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@@:13]5(O)[C:18](=O)O[C@@:20]4([CH3:21])[C@H:22]8[CH2:23][C@:24]6([CH3:28])[C@H:25]([CH2:27]O[C@:14]37[C:15](=O)O[C@@:17]45[C@:16]67[H])[C:26](=O)O8', '[H][C@@]23C=CC1=C[C@H](O)CC(=O)[C@]1(C)[C@@]2([H])CC[C@@]5(O)C(=O)O[C@@]4(C)[C@H]8C[C@]6(C)[C@H](CO[C@]37C(=O)O[C@@]45[C@]67[H])C(=O)O8', '[H][C@@:47]23[CH:128]=[CH:127][C:141]1=[CH:125][C@H:66](O)[CH2:46][C:210](=O)[C@:51]1([CH3:19])[C@@:36]2([H])[CH2:22][CH2:28][C@@:78]5(O)[C:173](=O)O[C@@:82]4([CH3:21])[C@H:76]8[CH2:30][C@:29]6([CH3:30])[C@H:39]([CH2:61]O[C@:81]37[C:171](=O)O[C@@:83]45[C@:47]67[H])[C:170](=O)O8', '41 48 H 16.82 -12.22 H 15.58 -13.54 H 19.16 -12.60 C:28 20.10 -13.61 C:19 14.32 -11.87 C:21 20.55 -8.49 O 13.13 -11.18 O 23.72 -12.39 O 16.67 -7.35 O 16.72 -10.89 O 10.76 -15.46 O 16.14 -8.88 C:6 15.58 -15.46 C:7 16.82 -14.73 C:4 13.13 -15.46 C:11 15.25 -11.24 C:12 15.97 -10.05 C:27 20.55 -14.26 C:2 11.92 -13.30 C:23 21.11 -11.27 O 18.96 -14.14 O 22.09 -10.56 O 18.96 -8.21 O 19.77 -10.95 C:1 13.13 -12.57 C:26 22.40 -11.94 C:18 17.59 -8.35 C:15 17.30 -11.58 C:5 14.32 -14.73 C:3 11.92 -14.73 C:22 20.83 -9.93 C:25 21.31 -12.86 C:8 16.82 -13.30 C:9 15.58 -12.57 C:24 20.06 -12.18 C:10 14.32 -13.30 C:20 19.52 -9.47 C:16 18.86 -11.74 C:13 17.30 -9.69 C:14 18.14 -12.93 C:17 18.50 -10.40 33 1 -1 34 2 -2 38 3 -1 35 4 -1 36 5 -1 37 6 -2 7 25 2 8 26 2 9 27 2 10 28 2 30 11 -2 39 12 -2 13 14 2 13 29 1 14 33 1 15 29 2 15 30 1 16 17 1 16 34 1 17 39 1 18 21 1 32 18 -1 19 25 1 19 30 1 20 31 1 20 35 1 40 21 -1 22 26 1 31 22 -2 23 27 1 23 37 1 24 28 1 41 24 -2 25 36 1 26 32 1 27 39 1 28 40 1 29 36 1 31 37 1 32 35 1 33 34 1 33 40 1 34 36 1 35 38 1 37 41 1 38 40 1 38 41 1 39 41 1', '41 48 H 16.82 -12.22 H 15.58 -13.54 H 19.16 -12.60 C 20.10 -13.61 C 14.32 -11.87 C 20.55 -8.49 O 13.13 -11.18 O 23.72 -12.39 O 16.67 -7.35 O 16.72 -10.89 O 10.76 -15.46 O 16.14 -8.88 C 15.58 -15.46 C 16.82 -14.73 C 13.13 -15.46 C 15.25 -11.24 C 15.97 -10.05 C 20.55 -14.26 C 11.92 -13.30 C 21.11 -11.27 O 18.96 -14.14 O 22.09 -10.56 O 18.96 -8.21 O 19.77 -10.95 C 13.13 -12.57 C 22.40 -11.94 C 17.59 -8.35 C 17.30 -11.58 C 14.32 -14.73 C 11.92 -14.73 C 20.83 -9.93 C 21.31 -12.86 C 16.82 -13.30 C 15.58 -12.57 C 20.06 -12.18 C 14.32 -13.30 C 19.52 -9.47 C 18.86 -11.74 C 17.30 -9.69 C 18.14 -12.93 C 18.50 -10.40 33 1 -1 34 2 -2 38 3 -1 35 4 -1 36 5 -1 37 6 -2 7 25 2 8 26 2 9 27 2 10 28 2 30 11 -2 39 12 -2 13 14 2 13 29 1 14 33 1 15 29 2 15 30 1 16 17 1 16 34 1 17 39 1 18 21 1 32 18 -1 19 25 1 19 30 1 20 31 1 20 35 1 40 21 -1 22 26 1 31 22 -2 23 27 1 23 37 1 24 28 1 41 24 -2 25 36 1 26 32 1 27 39 1 28 40 1 29 36 1 31 37 1 32 35 1 33 34 1 33 40 1 34 36 1 35 38 1 37 41 1 38 40 1 38 41 1 39 41 1', '41 48 H 16.82 -12.22 H 15.58 -13.54 H 19.16 -12.60 C:30 20.10 -13.61 C:19 14.32 -11.87 C:21 20.55 -8.49 O 13.13 -11.18 O 23.72 -12.39 O 16.67 -7.35 O 16.72 -10.89 O 10.76 -15.46 O 16.14 -8.88 C:127 15.58 -15.46 C:128 16.82 -14.73 C:125 13.13 -15.46 C:22 15.25 -11.24 C:28 15.97 -10.05 C:61 20.55 -14.26 C:46 11.92 -13.30 C:30 21.11 -11.27 O 18.96 -14.14 O 22.09 -10.56 O 18.96 -8.21 O 19.77 -10.95 C:210 13.13 -12.57 C:170 22.40 -11.94 C:173 17.59 -8.35 C:171 17.30 -11.58 C:141 14.32 -14.73 C:66 11.92 -14.73 C:76 20.83 -9.93 C:39 21.31 -12.86 C:47 16.82 -13.30 C:36 15.58 -12.57 C:29 20.06 -12.18 C:51 14.32 -13.30 C:82 19.52 -9.47 C:47 18.86 -11.74 C:78 17.30 -9.69 C:81 18.14 -12.93 C:83 18.50 -10.40 33 1 -1 34 2 -2 38 3 -1 35 4 -1 36 5 -1 37 6 -2 7 25 2 8 26 2 9 27 2 10 28 2 30 11 -2 39 12 -2 13 14 2 13 29 1 14 33 1 15 29 2 15 30 1 16 17 1 16 34 1 17 39 1 18 21 1 32 18 -1 19 25 1 19 30 1 20 31 1 20 35 1 40 21 -1 22 26 1 31 22 -2 23 27 1 23 37 1 24 28 1 41 24 -2 25 36 1 26 32 1 27 39 1 28 40 1 29 36 1 31 37 1 32 35 1 33 34 1 33 40 1 34 36 1 35 38 1 37 41 1 38 40 1 38 41 1 39 41 1', 'C28H30O10', 526.317, 'D', 'hca07_963_2', 5021, '', '', '1', 34, NULL, NULL),
(20081, '', '(20S,22R)-15a-acetoxy-5a-chloro-6b,14b-dihydroxy-1-oxowitha-2,24-dienolide', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@@H:20]([CH3:21])[C@@:17]3([H])[CH2:16][C@H:15](O[C:15001]([CH3:15002])=O)[C@:14]4(O)[C@:8]2([H])[CH2:7][C@@H:6](O)[C@@:5]1(Cl)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O5', '[H][C@]5([C@@H](C)[C@@]3([H])C[C@H](OC(C)=O)[C@]4(O)[C@]2([H])C[C@@H](O)[C@@]1(Cl)CC=CC(=O)[C@]1(C)[C@@]2([H])CC[C@]34C)CC(C)=C(C)C(=O)O5', '[H][C@:79]5([C@@H:37]([CH3:16])[C@@:53]3([H])[CH2:34][C@H:80](O[C:170]([CH3:22])=O)[C@:85]4(O)[C@:36]2([H])[CH2:28][C@@H:74](O)[C@@:81]1(Cl)[CH2:37][CH:142]=[CH:128][C:201](=O)[C@:53]1([CH3:16])[C@@:37]2([H])[CH2:23][CH2:43][C@:46]34[CH3:18])[CH2:31][C:150]([CH3:21])=[C:122]([CH3:12])[C:167](=O)O5', '42 46 H 19.97 -9.94 H 17.80 -11.61 H 14.25 -13.55 H 15.50 -12.13 C:15002 20.27 -15.88 C:28 22.21 -5.99 C:27 24.10 -8.07 C:21 17.61 -8.16 C:18 16.81 -9.62 C:19 12.93 -11.77 O 20.82 -13.53 O 11.72 -11.10 O 23.25 -10.73 O 14.29 -16.88 O 16.82 -13.88 Cl 12.91 -16.13 C:3 10.43 -14.74 C:2 10.43 -13.24 C:4 11.69 -15.49 C:11 14.25 -11.06 C:12 15.50 -10.32 C:23 20.41 -7.62 C:7 15.50 -14.74 C:16 18.95 -11.77 O 18.52 -14.23 O 20.95 -10.01 C:15001 19.87 -14.55 C:24 21.78 -7.32 C:25 22.73 -8.36 C:1 11.69 -12.49 C:26 22.31 -9.71 C:20 18.55 -9.24 C:6 14.25 -15.49 C:15 18.11 -12.91 C:22 19.97 -8.94 C:17 18.11 -10.61 C:9 14.25 -12.49 C:8 15.50 -13.24 C:13 16.81 -11.06 C:10 12.93 -13.24 C:5 12.93 -14.74 C:14 16.81 -12.49 35 1 -2 36 2 -2 37 3 -2 38 4 -1 5 27 1 6 28 1 7 29 1 32 8 -2 39 9 -1 40 10 -1 11 27 2 12 30 2 13 31 2 33 14 -1 42 15 -1 41 16 -2 17 18 2 17 19 1 18 30 1 19 41 1 20 21 1 20 37 1 21 39 1 22 28 1 22 35 1 23 33 1 23 38 1 24 34 1 24 36 1 25 27 1 34 25 -2 26 31 1 26 35 1 28 29 2 29 31 1 30 40 1 32 35 1 32 36 1 33 41 1 34 42 1 36 39 1 37 38 1 37 40 1 38 42 1 39 42 1 40 41 1', '42 46 H 19.97 -9.94 H 17.80 -11.61 H 14.25 -13.55 H 15.50 -12.13 C 20.27 -15.88 C 22.21 -5.99 C 24.10 -8.07 C 17.61 -8.16 C 16.81 -9.62 C 12.93 -11.77 O 20.82 -13.53 O 11.72 -11.10 O 23.25 -10.73 O 14.29 -16.88 O 16.82 -13.88 Cl 12.91 -16.13 C 10.43 -14.74 C 10.43 -13.24 C 11.69 -15.49 C 14.25 -11.06 C 15.50 -10.32 C 20.41 -7.62 C 15.50 -14.74 C 18.95 -11.77 O 18.52 -14.23 O 20.95 -10.01 C 19.87 -14.55 C 21.78 -7.32 C 22.73 -8.36 C 11.69 -12.49 C 22.31 -9.71 C 18.55 -9.24 C 14.25 -15.49 C 18.11 -12.91 C 19.97 -8.94 C 18.11 -10.61 C 14.25 -12.49 C 15.50 -13.24 C 16.81 -11.06 C 12.93 -13.24 C 12.93 -14.74 C 16.81 -12.49 35 1 -2 36 2 -2 37 3 -2 38 4 -1 5 27 1 6 28 1 7 29 1 32 8 -2 39 9 -1 40 10 -1 11 27 2 12 30 2 13 31 2 33 14 -1 42 15 -1 41 16 -2 17 18 2 17 19 1 18 30 1 19 41 1 20 21 1 20 37 1 21 39 1 22 28 1 22 35 1 23 33 1 23 38 1 24 34 1 24 36 1 25 27 1 34 25 -2 26 31 1 26 35 1 28 29 2 29 31 1 30 40 1 32 35 1 32 36 1 33 41 1 34 42 1 36 39 1 37 38 1 37 40 1 38 42 1 39 42 1 40 41 1', '42 46 H 19.97 -9.94 H 17.80 -11.61 H 14.25 -13.55 H 15.50 -12.13 C:22 20.27 -15.88 C:21 22.21 -5.99 C:12 24.10 -8.07 C:16 17.61 -8.16 C:18 16.81 -9.62 C:16 12.93 -11.77 O 20.82 -13.53 O 11.72 -11.10 O 23.25 -10.73 O 14.29 -16.88 O 16.82 -13.88 Cl 12.91 -16.13 C:142 10.43 -14.74 C:128 10.43 -13.24 C:37 11.69 -15.49 C:23 14.25 -11.06 C:43 15.50 -10.32 C:31 20.41 -7.62 C:28 15.50 -14.74 C:34 18.95 -11.77 O 18.52 -14.23 O 20.95 -10.01 C:170 19.87 -14.55 C:150 21.78 -7.32 C:122 22.73 -8.36 C:201 11.69 -12.49 C:167 22.31 -9.71 C:37 18.55 -9.24 C:74 14.25 -15.49 C:80 18.11 -12.91 C:79 19.97 -8.94 C:53 18.11 -10.61 C:37 14.25 -12.49 C:36 15.50 -13.24 C:46 16.81 -11.06 C:53 12.93 -13.24 C:81 12.93 -14.74 C:85 16.81 -12.49 35 1 -2 36 2 -2 37 3 -2 38 4 -1 5 27 1 6 28 1 7 29 1 32 8 -2 39 9 -1 40 10 -1 11 27 2 12 30 2 13 31 2 33 14 -1 42 15 -1 41 16 -2 17 18 2 17 19 1 18 30 1 19 41 1 20 21 1 20 37 1 21 39 1 22 28 1 22 35 1 23 33 1 23 38 1 24 34 1 24 36 1 25 27 1 34 25 -2 26 31 1 26 35 1 28 29 2 29 31 1 30 40 1 32 35 1 32 36 1 33 41 1 34 42 1 36 39 1 37 38 1 37 40 1 38 42 1 39 42 1 40 41 1', 'C30H41ClO7', 548.801, 'C', 'hca08_2284_1', 5022, '', '', '1', 34, NULL, NULL),
(20082, '', '(22R)-5b,6b :14a,17 : 14b,26-triepoxy-2a-ethoxy-13,20,22-trihydroxy-1,15-dioxo-16a,24-cyclo-13,14-secoergosta-18,27-dioic acid 18!20,27!22-dilactone', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:9]57[CH2:11][CH2:12][C@@:13]2(O)[C:18](=O)O[C@@:20]1([CH3:21])[C@@H:22]9[CH2:23][C@:24]3([CH3:28])[C@@H:25]([CH2:27]O[C@@:14]4(O[C@@:17]12[C@@:16]3([H])[C:15]4=O)[C@:8]5([H])[CH2:7][C@H:6]6O[C@:5]68[CH2:4][C@H:3](O[CH2:3001][CH3:3002])[CH2:2][C:1](=O)[C@:10]78[CH3:19])[C:26](=O)O9', '[H][C@]57CC[C@@]2(O)C(=O)O[C@@]1(C)[C@@H]9C[C@]3(C)[C@@H](CO[C@@]4(O[C@@]12[C@@]3([H])C4=O)[C@]5([H])C[C@H]6O[C@]68C[C@H](OCC)CC(=O)[C@]78C)C(=O)O9', '[H][C@:34]57[CH2:23][CH2:26][C@@:80]2(O)[C:172](=O)O[C@@:81]1([CH3:21])[C@@H:77]9[CH2:33][C@:31]3([CH3:26])[C@@H:51]([CH2:61]O[C@@:107]4(O[C@@:79]12[C@@:56]3([H])[C:208]4=O)[C@:37]5([H])[CH2:25][C@H:63]6O[C@:63]68[CH2:37][C@H:71](O[CH2:64][CH3:15])[CH2:43][C:214](=O)[C@:54]78[CH3:15])[C:167](=O)O9', '44 52 H 17.24 -13.46 H 18.41 -12.15 H 21.06 -9.86 C:3002 10.24 -15.36 C:28 22.35 -11.96 C:21 20.13 -6.97 C:19 16.03 -11.79 O 24.24 -8.23 O 14.91 -11.06 O 17.06 -7.49 O 21.73 -12.43 O 17.15 -8.90 C:3001 11.42 -14.60 C:27 23.80 -12.58 C:11 16.93 -11.24 C:12 17.30 -10.01 C:2 13.76 -13.15 C:7 18.41 -14.53 C:23 21.81 -9.16 C:4 14.91 -15.24 O 12.66 -15.24 O 21.55 -13.82 O 22.31 -7.67 O 19.29 -7.60 O 16.03 -15.92 O 19.26 -11.24 C:26 23.02 -8.66 C:1 14.91 -12.46 C:18 18.22 -8.14 C:15 20.51 -11.96 C:3 13.76 -14.53 C:22 21.02 -7.63 C:6 17.24 -15.24 C:25 22.87 -9.96 C:9 17.24 -12.46 C:8 18.41 -13.15 C:24 21.88 -10.82 C:20 20.13 -8.45 C:16 20.55 -10.68 C:10 16.03 -13.15 C:13 18.46 -9.42 C:5 16.03 -14.53 C:14 19.65 -12.93 C:17 19.71 -9.66 35 1 -2 36 2 -1 39 3 -1 4 13 1 37 5 -1 38 6 -2 40 7 -1 8 27 2 9 28 2 10 29 2 11 30 2 41 12 -2 13 21 1 14 22 1 34 14 -2 15 16 1 15 35 1 16 41 1 17 28 1 17 31 1 18 33 1 18 36 1 32 19 -1 37 19 -1 20 31 1 20 42 1 31 21 -2 43 22 -1 23 27 1 23 32 1 24 29 1 24 38 1 33 25 -1 42 25 -1 43 26 -2 44 26 -2 27 34 1 28 40 1 29 41 1 30 39 1 30 43 1 32 38 1 33 42 1 34 37 1 35 36 1 35 40 1 36 43 1 37 39 1 38 44 1 39 44 1 40 42 1 41 44 1', '44 52 H 17.24 -13.46 H 18.41 -12.15 H 21.06 -9.86 C 10.24 -15.36 C 22.35 -11.96 C 20.13 -6.97 C 16.03 -11.79 O 24.24 -8.23 O 14.91 -11.06 O 17.06 -7.49 O 21.73 -12.43 O 17.15 -8.90 C 11.42 -14.60 C 23.80 -12.58 C 16.93 -11.24 C 17.30 -10.01 C 13.76 -13.15 C 18.41 -14.53 C 21.81 -9.16 C 14.91 -15.24 O 12.66 -15.24 O 21.55 -13.82 O 22.31 -7.67 O 19.29 -7.60 O 16.03 -15.92 O 19.26 -11.24 C 23.02 -8.66 C 14.91 -12.46 C 18.22 -8.14 C 20.51 -11.96 C 13.76 -14.53 C 21.02 -7.63 C 17.24 -15.24 C 22.87 -9.96 C 17.24 -12.46 C 18.41 -13.15 C 21.88 -10.82 C 20.13 -8.45 C 20.55 -10.68 C 16.03 -13.15 C 18.46 -9.42 C 16.03 -14.53 C 19.65 -12.93 C 19.71 -9.66 35 1 -2 36 2 -1 39 3 -1 4 13 1 37 5 -1 38 6 -2 40 7 -1 8 27 2 9 28 2 10 29 2 11 30 2 41 12 -2 13 21 1 14 22 1 34 14 -2 15 16 1 15 35 1 16 41 1 17 28 1 17 31 1 18 33 1 18 36 1 32 19 -1 37 19 -1 20 31 1 20 42 1 31 21 -2 43 22 -1 23 27 1 23 32 1 24 29 1 24 38 1 33 25 -1 42 25 -1 43 26 -2 44 26 -2 27 34 1 28 40 1 29 41 1 30 39 1 30 43 1 32 38 1 33 42 1 34 37 1 35 36 1 35 40 1 36 43 1 37 39 1 38 44 1 39 44 1 40 42 1 41 44 1', '44 52 H 17.24 -13.46 H 18.41 -12.15 H 21.06 -9.86 C:15 10.24 -15.36 C:26 22.35 -11.96 C:21 20.13 -6.97 C:15 16.03 -11.79 O 24.24 -8.23 O 14.91 -11.06 O 17.06 -7.49 O 21.73 -12.43 O 17.15 -8.90 C:64 11.42 -14.60 C:61 23.80 -12.58 C:23 16.93 -11.24 C:26 17.30 -10.01 C:43 13.76 -13.15 C:25 18.41 -14.53 C:33 21.81 -9.16 C:37 14.91 -15.24 O 12.66 -15.24 O 21.55 -13.82 O 22.31 -7.67 O 19.29 -7.60 O 16.03 -15.92 O 19.26 -11.24 C:167 23.02 -8.66 C:214 14.91 -12.46 C:172 18.22 -8.14 C:208 20.51 -11.96 C:71 13.76 -14.53 C:77 21.02 -7.63 C:63 17.24 -15.24 C:51 22.87 -9.96 C:34 17.24 -12.46 C:37 18.41 -13.15 C:31 21.88 -10.82 C:81 20.13 -8.45 C:56 20.55 -10.68 C:54 16.03 -13.15 C:80 18.46 -9.42 C:63 16.03 -14.53 C:107 19.65 -12.93 C:79 19.71 -9.66 35 1 -2 36 2 -1 39 3 -1 4 13 1 37 5 -1 38 6 -2 40 7 -1 8 27 2 9 28 2 10 29 2 11 30 2 41 12 -2 13 21 1 14 22 1 34 14 -2 15 16 1 15 35 1 16 41 1 17 28 1 17 31 1 18 33 1 18 36 1 32 19 -1 37 19 -1 20 31 1 20 42 1 31 21 -2 43 22 -1 23 27 1 23 32 1 24 29 1 24 38 1 33 25 -1 42 25 -1 43 26 -2 44 26 -2 27 34 1 28 40 1 29 41 1 30 39 1 30 43 1 32 38 1 33 42 1 34 37 1 35 36 1 35 40 1 36 43 1 37 39 1 38 44 1 39 44 1 40 42 1 41 44 1', 'C30H36O11', 572.338, 'C', 'hca08_2284_2', 5022, '', '', '1', 34, NULL, NULL),
(20083, '', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:9]57[CH2:11][CH2:12][C@@:13]2(O)[C:18](=O)O[C@@:20]1([CH3:21])[C@@H:22]9[CH2:23][C@:24]3([CH3:28])[C@@H:25]([CH2:27]O[C@@:14]4(O[C@@:17]12[C@@:16]3([H])[C:15]4=O)[C@:8]5([H])[CH2:7][C@H:6]6O[C@:5]68[CH2:4][C@H:3](O[CH3:3001])[CH2:2][C:1](=O)[C@:10]78[CH3:19])[C:26](=O)O9', '[H][C@]57CC[C@@]2(O)C(=O)O[C@@]1(C)[C@@H]9C[C@]3(C)[C@@H](CO[C@@]4(O[C@@]12[C@@]3([H])C4=O)[C@]5([H])C[C@H]6O[C@]68C[C@H](OC)CC(=O)[C@]78C)C(=O)O9', '[H][C@:34]57[CH2:23][CH2:26][C@@:79]2(O)[C:172](=O)O[C@@:81]1([CH3:22])[C@@H:77]9[CH2:33][C@:31]3([CH3:27])[C@@H:51]([CH2:61]O[C@@:107]4(O[C@@:80]12[C@@:56]3([H])[C:208]4=O)[C@:37]5([H])[CH2:25][C@H:63]6O[C@:63]68[CH2:37][C@H:73](O[CH3:56])[CH2:42][C:213](=O)[C@:54]78[CH3:15])[C:167](=O)O9', '43 51 H 16.68 -13.46 H 17.85 -12.15 H 20.50 -9.86 C:3001 10.86 -14.60 C:28 21.79 -11.96 C:21 19.57 -6.97 C:19 15.47 -11.79 O 23.68 -8.23 O 14.35 -11.06 O 16.50 -7.49 O 21.17 -12.43 O 16.59 -8.90 C:27 23.24 -12.58 C:11 16.37 -11.24 C:12 16.74 -10.01 C:2 13.20 -13.15 C:7 17.85 -14.53 C:23 21.25 -9.16 C:4 14.35 -15.24 O 12.10 -15.24 O 20.99 -13.82 O 21.75 -7.67 O 18.73 -7.60 O 15.47 -15.92 O 18.70 -11.24 C:26 22.46 -8.66 C:1 14.35 -12.46 C:18 17.66 -8.14 C:15 19.95 -11.96 C:3 13.20 -14.53 C:22 20.46 -7.63 C:6 16.68 -15.24 C:25 22.31 -9.96 C:9 16.68 -12.46 C:8 17.85 -13.15 C:24 21.32 -10.82 C:20 19.57 -8.45 C:16 19.99 -10.68 C:10 15.47 -13.15 C:13 17.90 -9.42 C:5 15.47 -14.53 C:14 19.09 -12.93 C:17 19.15 -9.66 34 1 -2 35 2 -1 38 3 -1 4 20 1 36 5 -1 37 6 -2 39 7 -1 8 26 2 9 27 2 10 28 2 11 29 2 40 12 -2 13 21 1 33 13 -2 14 15 1 14 34 1 15 40 1 16 27 1 16 30 1 17 32 1 17 35 1 31 18 -1 36 18 -1 19 30 1 19 41 1 30 20 -2 42 21 -1 22 26 1 22 31 1 23 28 1 23 37 1 32 24 -1 41 24 -1 42 25 -2 43 25 -2 26 33 1 27 39 1 28 40 1 29 38 1 29 42 1 31 37 1 32 41 1 33 36 1 34 35 1 34 39 1 35 42 1 36 38 1 37 43 1 38 43 1 39 41 1 40 43 1', '43 51 H 16.68 -13.46 H 17.85 -12.15 H 20.50 -9.86 C 10.86 -14.60 C 21.79 -11.96 C 19.57 -6.97 C 15.47 -11.79 O 23.68 -8.23 O 14.35 -11.06 O 16.50 -7.49 O 21.17 -12.43 O 16.59 -8.90 C 23.24 -12.58 C 16.37 -11.24 C 16.74 -10.01 C 13.20 -13.15 C 17.85 -14.53 C 21.25 -9.16 C 14.35 -15.24 O 12.10 -15.24 O 20.99 -13.82 O 21.75 -7.67 O 18.73 -7.60 O 15.47 -15.92 O 18.70 -11.24 C 22.46 -8.66 C 14.35 -12.46 C 17.66 -8.14 C 19.95 -11.96 C 13.20 -14.53 C 20.46 -7.63 C 16.68 -15.24 C 22.31 -9.96 C 16.68 -12.46 C 17.85 -13.15 C 21.32 -10.82 C 19.57 -8.45 C 19.99 -10.68 C 15.47 -13.15 C 17.90 -9.42 C 15.47 -14.53 C 19.09 -12.93 C 19.15 -9.66 34 1 -2 35 2 -1 38 3 -1 4 20 1 36 5 -1 37 6 -2 39 7 -1 8 26 2 9 27 2 10 28 2 11 29 2 40 12 -2 13 21 1 33 13 -2 14 15 1 14 34 1 15 40 1 16 27 1 16 30 1 17 32 1 17 35 1 31 18 -1 36 18 -1 19 30 1 19 41 1 30 20 -2 42 21 -1 22 26 1 22 31 1 23 28 1 23 37 1 32 24 -1 41 24 -1 42 25 -2 43 25 -2 26 33 1 27 39 1 28 40 1 29 38 1 29 42 1 31 37 1 32 41 1 33 36 1 34 35 1 34 39 1 35 42 1 36 38 1 37 43 1 38 43 1 39 41 1 40 43 1', '43 51 H 16.68 -13.46 H 17.85 -12.15 H 20.50 -9.86 C:56 10.86 -14.60 C:27 21.79 -11.96 C:22 19.57 -6.97 C:15 15.47 -11.79 O 23.68 -8.23 O 14.35 -11.06 O 16.50 -7.49 O 21.17 -12.43 O 16.59 -8.90 C:61 23.24 -12.58 C:23 16.37 -11.24 C:26 16.74 -10.01 C:42 13.20 -13.15 C:25 17.85 -14.53 C:33 21.25 -9.16 C:37 14.35 -15.24 O 12.10 -15.24 O 20.99 -13.82 O 21.75 -7.67 O 18.73 -7.60 O 15.47 -15.92 O 18.70 -11.24 C:167 22.46 -8.66 C:213 14.35 -12.46 C:172 17.66 -8.14 C:208 19.95 -11.96 C:73 13.20 -14.53 C:77 20.46 -7.63 C:63 16.68 -15.24 C:51 22.31 -9.96 C:34 16.68 -12.46 C:37 17.85 -13.15 C:31 21.32 -10.82 C:81 19.57 -8.45 C:56 19.99 -10.68 C:54 15.47 -13.15 C:79 17.90 -9.42 C:63 15.47 -14.53 C:107 19.09 -12.93 C:80 19.15 -9.66 34 1 -2 35 2 -1 38 3 -1 4 20 1 36 5 -1 37 6 -2 39 7 -1 8 26 2 9 27 2 10 28 2 11 29 2 40 12 -2 13 21 1 33 13 -2 14 15 1 14 34 1 15 40 1 16 27 1 16 30 1 17 32 1 17 35 1 31 18 -1 36 18 -1 19 30 1 19 41 1 30 20 -2 42 21 -1 22 26 1 22 31 1 23 28 1 23 37 1 32 24 -1 41 24 -1 42 25 -2 43 25 -2 26 33 1 27 39 1 28 40 1 29 38 1 29 42 1 31 37 1 32 41 1 33 36 1 34 35 1 34 39 1 35 42 1 36 38 1 37 43 1 38 43 1 39 41 1 40 43 1', 'C29H34O11', 558.328, 'C', 'hca08_2284_2a', 5022, '', '', '1', 34, NULL, NULL),
(20084, '', '(5a,6b,12b,20R,22R,24R,25S)-21,24-epoxy-5,6,12-trihydroxy-27-methoxy-1-oxowith-2-enolide', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@@:22]16[CH2:23][C@@:24]([CH3:28])(O[CH2:21][C@@:20]1([H])[C@@:17]4([H])[CH2:16][CH2:15][C@@:14]5([H])[C@:8]3([H])[CH2:7][C@@H:6](O)[C@@:5]2(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][C@@H:12](O)[C@:13]45[CH3:18])[C@H:25]([CH2:27]O[CH3:27001])[C:26](=O)O6', '[H][C@@]16C[C@@](C)(OC[C@@]1([H])[C@@]4([H])CC[C@@]5([H])[C@]3([H])C[C@@H](O)[C@@]2(O)CC=CC(=O)[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]45C)[C@H](COC)C(=O)O6', '[H][C@@:78]16[CH2:34][C@@:72]([CH3:27])(O[CH2:63][C@@:39]1([H])[C@@:51]4([H])[CH2:26][CH2:24][C@@:55]5([H])[C@:31]3([H])[CH2:34][C@@H:75](O)[C@@:78]2(O)[CH2:37][CH:144]=[CH:129][C:207](=O)[C@:53]2([CH3:16])[C@@:41]3([H])[CH2:35][C@@H:78](O)[C@:49]45[CH3:88])[C@H:51]([CH2:70]O[CH3:59])[C:175](=O)O6', '43 48 H 18.82 -9.92 H 16.59 -8.80 H 16.67 -11.57 H 15.68 -13.51 H 14.38 -12.10 H 13.14 -13.51 C:27001 25.21 -8.81 C:28 21.03 -5.99 C:19 11.83 -11.72 C:18 15.68 -9.60 O 10.60 -11.06 O 22.06 -10.68 O 14.35 -8.89 O 13.14 -16.82 O 11.81 -16.09 C:3 9.34 -14.69 C:2 9.34 -13.19 C:4 10.60 -15.43 C:16 17.79 -11.72 C:15 16.97 -12.86 C:27 22.92 -8.06 C:21 17.10 -7.87 C:11 13.14 -11.03 C:7 14.38 -14.69 C:23 19.26 -7.60 O 23.85 -9.09 O 18.58 -6.69 O 19.79 -9.99 C:1 10.60 -12.46 C:26 21.13 -9.68 C:12 14.38 -10.29 C:6 13.14 -15.43 C:25 21.54 -8.35 C:22 18.82 -8.92 C:24 20.61 -7.31 C:20 17.40 -9.21 C:17 16.97 -10.58 C:14 15.68 -12.46 C:8 14.38 -13.19 C:9 13.14 -12.46 C:10 11.83 -13.19 C:13 15.68 -11.03 C:5 11.83 -14.69 34 1 -2 36 2 -1 37 3 -2 38 4 -2 39 5 -1 40 6 -2 7 26 1 35 8 -2 41 9 -1 42 10 -1 11 29 2 12 30 2 31 13 -1 32 14 -1 43 15 -2 16 17 2 16 18 1 17 29 1 18 43 1 19 20 1 19 37 1 20 38 1 21 26 1 33 21 -2 22 27 1 22 36 1 23 31 1 23 40 1 24 32 1 24 39 1 25 34 1 25 35 1 27 35 1 28 30 1 28 34 1 29 41 1 30 33 1 31 42 1 32 43 1 33 35 1 34 36 1 36 37 1 37 42 1 38 39 1 38 42 1 39 40 1 40 41 1 41 43 1', '43 48 H 18.82 -9.92 H 16.59 -8.80 H 16.67 -11.57 H 15.68 -13.51 H 14.38 -12.10 H 13.14 -13.51 C 25.21 -8.81 C 21.03 -5.99 C 11.83 -11.72 C 15.68 -9.60 O 10.60 -11.06 O 22.06 -10.68 O 14.35 -8.89 O 13.14 -16.82 O 11.81 -16.09 C 9.34 -14.69 C 9.34 -13.19 C 10.60 -15.43 C 17.79 -11.72 C 16.97 -12.86 C 22.92 -8.06 C 17.10 -7.87 C 13.14 -11.03 C 14.38 -14.69 C 19.26 -7.60 O 23.85 -9.09 O 18.58 -6.69 O 19.79 -9.99 C 10.60 -12.46 C 21.13 -9.68 C 14.38 -10.29 C 13.14 -15.43 C 21.54 -8.35 C 18.82 -8.92 C 20.61 -7.31 C 17.40 -9.21 C 16.97 -10.58 C 15.68 -12.46 C 14.38 -13.19 C 13.14 -12.46 C 11.83 -13.19 C 15.68 -11.03 C 11.83 -14.69 34 1 -2 36 2 -1 37 3 -2 38 4 -2 39 5 -1 40 6 -2 7 26 1 35 8 -2 41 9 -1 42 10 -1 11 29 2 12 30 2 31 13 -1 32 14 -1 43 15 -2 16 17 2 16 18 1 17 29 1 18 43 1 19 20 1 19 37 1 20 38 1 21 26 1 33 21 -2 22 27 1 22 36 1 23 31 1 23 40 1 24 32 1 24 39 1 25 34 1 25 35 1 27 35 1 28 30 1 28 34 1 29 41 1 30 33 1 31 42 1 32 43 1 33 35 1 34 36 1 36 37 1 37 42 1 38 39 1 38 42 1 39 40 1 40 41 1 41 43 1', '43 48 H 18.82 -9.92 H 16.59 -8.80 H 16.67 -11.57 H 15.68 -13.51 H 14.38 -12.10 H 13.14 -13.51 C:59 25.21 -8.81 C:27 21.03 -5.99 C:16 11.83 -11.72 C:8 15.68 -9.60 O 10.60 -11.06 O 22.06 -10.68 O 14.35 -8.89 O 13.14 -16.82 O 11.81 -16.09 C:144 9.34 -14.69 C:129 9.34 -13.19 C:37 10.60 -15.43 C:26 17.79 -11.72 C:24 16.97 -12.86 C:70 22.92 -8.06 C:63 17.10 -7.87 C:35 13.14 -11.03 C:34 14.38 -14.69 C:34 19.26 -7.60 O 23.85 -9.09 O 18.58 -6.69 O 19.79 -9.99 C:207 10.60 -12.46 C:175 21.13 -9.68 C:78 14.38 -10.29 C:75 13.14 -15.43 C:51 21.54 -8.35 C:78 18.82 -8.92 C:72 20.61 -7.31 C:39 17.40 -9.21 C:51 16.97 -10.58 C:55 15.68 -12.46 C:31 14.38 -13.19 C:41 13.14 -12.46 C:53 11.83 -13.19 C:49 15.68 -11.03 C:78 11.83 -14.69 34 1 -2 36 2 -1 37 3 -2 38 4 -2 39 5 -1 40 6 -2 7 26 1 35 8 -2 41 9 -1 42 10 -1 11 29 2 12 30 2 31 13 -1 32 14 -1 43 15 -2 16 17 2 16 18 1 17 29 1 18 43 1 19 20 1 19 37 1 20 38 1 21 26 1 33 21 -2 22 27 1 22 36 1 23 31 1 23 40 1 24 32 1 24 39 1 25 34 1 25 35 1 27 35 1 28 30 1 28 34 1 29 41 1 30 33 1 31 42 1 32 43 1 33 35 1 34 36 1 36 37 1 37 42 1 38 39 1 38 42 1 39 40 1 40 41 1 41 43 1', 'C29H42O8', 518.353, 'M', 'hca08_964_1', 5023, '', '', '1', 34, NULL, NULL),
(20085, '', '(5a,6b,12b,20R,22R,24R,25S)-21,24-epoxy-5,6,12,27-tetrahydroxy-1-oxowith-2-enolide', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@@:22]16[CH2:23][C@@:24]([CH3:28])(O[CH2:21][C@@:20]1([H])[C@@:17]4([H])[CH2:16][CH2:15][C@@:14]5([H])[C@:8]3([H])[CH2:7][C@@H:6](O)[C@@:5]2(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][C@@H:12](O)[C@:13]45[CH3:18])[C@H:25]([CH2:27]O)[C:26](=O)O6', '[H][C@@]16C[C@@](C)(OC[C@@]1([H])[C@@]4([H])CC[C@@]5([H])[C@]3([H])C[C@@H](O)[C@@]2(O)CC=CC(=O)[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]45C)[C@H](CO)C(=O)O6', '[H][C@@:78]16[CH2:34][C@@:72]([CH3:27])(O[CH2:63][C@@:39]1([H])[C@@:51]4([H])[CH2:26][CH2:24][C@@:55]5([H])[C@:31]3([H])[CH2:34][C@@H:75](O)[C@@:78]2(O)[CH2:37][CH:144]=[CH:129][C:207](=O)[C@:53]2([CH3:16])[C@@:41]3([H])[CH2:35][C@@H:78](O)[C@:49]45[CH3:88])[C@H:53]([CH2:60]O)[C:176](=O)O6', '42 47 H 19.49 -9.92 H 17.26 -8.80 H 17.34 -11.57 H 16.35 -13.51 H 15.05 -12.10 H 13.81 -13.51 C:28 21.70 -5.99 C:19 12.50 -11.72 C:18 16.35 -9.60 O 11.27 -11.06 O 22.73 -10.68 O 24.52 -9.09 O 15.02 -8.89 O 13.81 -16.82 O 12.48 -16.09 C:3 10.01 -14.69 C:2 10.01 -13.19 C:27 23.59 -8.06 C:4 11.27 -15.43 C:16 18.46 -11.72 C:15 17.64 -12.86 C:21 17.77 -7.87 C:7 15.05 -14.69 C:11 13.81 -11.03 C:23 19.93 -7.60 O 19.25 -6.69 O 20.46 -9.99 C:1 11.27 -12.46 C:26 21.80 -9.68 C:12 15.05 -10.29 C:6 13.81 -15.43 C:25 22.21 -8.35 C:22 19.49 -8.92 C:24 21.28 -7.31 C:20 18.07 -9.21 C:17 17.64 -10.58 C:14 16.35 -12.46 C:8 15.05 -13.19 C:9 13.81 -12.46 C:10 12.50 -13.19 C:13 16.35 -11.03 C:5 12.50 -14.69 33 1 -2 35 2 -1 36 3 -2 37 4 -2 38 5 -1 39 6 -2 34 7 -2 40 8 -1 41 9 -1 10 28 2 11 29 2 12 18 1 30 13 -1 31 14 -1 42 15 -2 16 17 2 16 19 1 17 28 1 32 18 -2 19 42 1 20 21 1 20 36 1 21 37 1 22 26 1 22 35 1 23 31 1 23 38 1 24 30 1 24 39 1 25 33 1 25 34 1 26 34 1 27 29 1 27 33 1 28 40 1 29 32 1 30 41 1 31 42 1 32 34 1 33 35 1 35 36 1 36 41 1 37 38 1 37 41 1 38 39 1 39 40 1 40 42 1', '42 47 H 19.49 -9.92 H 17.26 -8.80 H 17.34 -11.57 H 16.35 -13.51 H 15.05 -12.10 H 13.81 -13.51 C 21.70 -5.99 C 12.50 -11.72 C 16.35 -9.60 O 11.27 -11.06 O 22.73 -10.68 O 24.52 -9.09 O 15.02 -8.89 O 13.81 -16.82 O 12.48 -16.09 C 10.01 -14.69 C 10.01 -13.19 C 23.59 -8.06 C 11.27 -15.43 C 18.46 -11.72 C 17.64 -12.86 C 17.77 -7.87 C 15.05 -14.69 C 13.81 -11.03 C 19.93 -7.60 O 19.25 -6.69 O 20.46 -9.99 C 11.27 -12.46 C 21.80 -9.68 C 15.05 -10.29 C 13.81 -15.43 C 22.21 -8.35 C 19.49 -8.92 C 21.28 -7.31 C 18.07 -9.21 C 17.64 -10.58 C 16.35 -12.46 C 15.05 -13.19 C 13.81 -12.46 C 12.50 -13.19 C 16.35 -11.03 C 12.50 -14.69 33 1 -2 35 2 -1 36 3 -2 37 4 -2 38 5 -1 39 6 -2 34 7 -2 40 8 -1 41 9 -1 10 28 2 11 29 2 12 18 1 30 13 -1 31 14 -1 42 15 -2 16 17 2 16 19 1 17 28 1 32 18 -2 19 42 1 20 21 1 20 36 1 21 37 1 22 26 1 22 35 1 23 31 1 23 38 1 24 30 1 24 39 1 25 33 1 25 34 1 26 34 1 27 29 1 27 33 1 28 40 1 29 32 1 30 41 1 31 42 1 32 34 1 33 35 1 35 36 1 36 41 1 37 38 1 37 41 1 38 39 1 39 40 1 40 42 1', '42 47 H 19.49 -9.92 H 17.26 -8.80 H 17.34 -11.57 H 16.35 -13.51 H 15.05 -12.10 H 13.81 -13.51 C:27 21.70 -5.99 C:16 12.50 -11.72 C:8 16.35 -9.60 O 11.27 -11.06 O 22.73 -10.68 O 24.52 -9.09 O 15.02 -8.89 O 13.81 -16.82 O 12.48 -16.09 C:144 10.01 -14.69 C:129 10.01 -13.19 C:60 23.59 -8.06 C:37 11.27 -15.43 C:26 18.46 -11.72 C:24 17.64 -12.86 C:63 17.77 -7.87 C:34 15.05 -14.69 C:35 13.81 -11.03 C:34 19.93 -7.60 O 19.25 -6.69 O 20.46 -9.99 C:207 11.27 -12.46 C:176 21.80 -9.68 C:78 15.05 -10.29 C:75 13.81 -15.43 C:53 22.21 -8.35 C:78 19.49 -8.92 C:72 21.28 -7.31 C:39 18.07 -9.21 C:51 17.64 -10.58 C:55 16.35 -12.46 C:31 15.05 -13.19 C:41 13.81 -12.46 C:53 12.50 -13.19 C:49 16.35 -11.03 C:78 12.50 -14.69 33 1 -2 35 2 -1 36 3 -2 37 4 -2 38 5 -1 39 6 -2 34 7 -2 40 8 -1 41 9 -1 10 28 2 11 29 2 12 18 1 30 13 -1 31 14 -1 42 15 -2 16 17 2 16 19 1 17 28 1 32 18 -2 19 42 1 20 21 1 20 36 1 21 37 1 22 26 1 22 35 1 23 31 1 23 38 1 24 30 1 24 39 1 25 33 1 25 34 1 26 34 1 27 29 1 27 33 1 28 40 1 29 32 1 30 41 1 31 42 1 32 34 1 33 35 1 35 36 1 36 41 1 37 38 1 37 41 1 38 39 1 39 40 1 40 42 1', 'C28H40O8', 504.342, 'M', 'hca08_964_2', 5023, '', '', '1', 34, 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
(20086, '', '(5a,6b,12b,22R)-5,6,12,21-tetrahydroxy-1-oxowith-24-enolide', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@@H:20]([CH2:21]O)[C@@:17]3([H])[CH2:16][CH2:15][C@@:14]4([H])[C@:8]2([H])[CH2:7][C@@H:6](O)[C@@:5]1(O)[CH2:4][CH2:3][CH2:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][C@@H:12](O)[C@:13]34[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O5', '[H][C@]5([C@@H](CO)[C@@]3([H])CC[C@@]4([H])[C@]2([H])C[C@@H](O)[C@@]1(O)CCCC(=O)[C@]1(C)[C@@]2([H])C[C@@H](O)[C@]34C)CC(C)=C(C)C(=O)O5', '[H][C@:80]5([C@@H:47]([CH2:61]O)[C@@:49]3([H])[CH2:29][CH2:25][C@@:55]4([H])[C@:30]2([H])[CH2:34][C@@H:76](O)[C@@:79]1(O)[CH2:31][CH2:22][CH2:38][C:217](=O)[C@:55]1([CH3:17])[C@@:41]2([H])[CH2:33][C@@H:80](O)[C@:50]34[CH3:8])[CH2:33][C:153]([CH3:20])=[C:122]([CH3:12])[C:169](=O)O5', '40 44 H 19.95 -9.92 H 17.77 -11.60 H 16.77 -13.55 H 15.45 -12.13 H 14.22 -13.55 C:28 22.21 -5.94 C:27 24.10 -8.04 C:19 12.88 -11.76 C:18 16.77 -9.60 O 23.24 -10.71 O 11.64 -11.09 O 18.03 -6.82 O 15.45 -8.91 O 14.22 -16.90 O 12.88 -16.13 C:3 10.37 -14.74 C:21 17.58 -8.13 C:2 10.37 -13.24 C:4 11.64 -15.49 C:16 18.92 -11.76 C:15 18.09 -12.90 C:23 20.39 -7.58 C:7 15.45 -14.74 C:11 14.22 -11.05 O 20.93 -9.99 C:24 21.77 -7.28 C:25 22.72 -8.33 C:26 22.31 -9.68 C:1 11.64 -12.48 C:12 15.45 -10.30 C:6 14.22 -15.49 C:20 18.53 -9.22 C:22 19.95 -8.91 C:17 18.09 -10.59 C:14 16.77 -12.48 C:8 15.45 -13.24 C:9 14.22 -12.48 C:10 12.88 -13.24 C:13 16.77 -11.05 C:5 12.88 -14.74 33 1 -2 34 2 -2 35 3 -2 36 4 -1 37 5 -2 6 26 1 7 27 1 38 8 -1 39 9 -1 10 28 2 11 29 2 12 17 1 30 13 -1 31 14 -1 40 15 -2 16 18 1 16 19 1 32 17 -2 18 29 1 19 40 1 20 21 1 20 34 1 21 35 1 22 26 1 22 33 1 23 31 1 23 36 1 24 30 1 24 37 1 25 28 1 25 33 1 26 27 2 27 28 1 29 38 1 30 39 1 31 40 1 32 33 1 32 34 1 34 39 1 35 36 1 35 39 1 36 37 1 37 38 1 38 40 1', '40 44 H 19.95 -9.92 H 17.77 -11.60 H 16.77 -13.55 H 15.45 -12.13 H 14.22 -13.55 C 22.21 -5.94 C 24.10 -8.04 C 12.88 -11.76 C 16.77 -9.60 O 23.24 -10.71 O 11.64 -11.09 O 18.03 -6.82 O 15.45 -8.91 O 14.22 -16.90 O 12.88 -16.13 C 10.37 -14.74 C 17.58 -8.13 C 10.37 -13.24 C 11.64 -15.49 C 18.92 -11.76 C 18.09 -12.90 C 20.39 -7.58 C 15.45 -14.74 C 14.22 -11.05 O 20.93 -9.99 C 21.77 -7.28 C 22.72 -8.33 C 22.31 -9.68 C 11.64 -12.48 C 15.45 -10.30 C 14.22 -15.49 C 18.53 -9.22 C 19.95 -8.91 C 18.09 -10.59 C 16.77 -12.48 C 15.45 -13.24 C 14.22 -12.48 C 12.88 -13.24 C 16.77 -11.05 C 12.88 -14.74 33 1 -2 34 2 -2 35 3 -2 36 4 -1 37 5 -2 6 26 1 7 27 1 38 8 -1 39 9 -1 10 28 2 11 29 2 12 17 1 30 13 -1 31 14 -1 40 15 -2 16 18 1 16 19 1 32 17 -2 18 29 1 19 40 1 20 21 1 20 34 1 21 35 1 22 26 1 22 33 1 23 31 1 23 36 1 24 30 1 24 37 1 25 28 1 25 33 1 26 27 2 27 28 1 29 38 1 30 39 1 31 40 1 32 33 1 32 34 1 34 39 1 35 36 1 35 39 1 36 37 1 37 38 1 38 40 1', '40 44 H 19.95 -9.92 H 17.77 -11.60 H 16.77 -13.55 H 15.45 -12.13 H 14.22 -13.55 C:20 22.21 -5.94 C:12 24.10 -8.04 C:17 12.88 -11.76 C:8 16.77 -9.60 O 23.24 -10.71 O 11.64 -11.09 O 18.03 -6.82 O 15.45 -8.91 O 14.22 -16.90 O 12.88 -16.13 C:22 10.37 -14.74 C:61 17.58 -8.13 C:38 10.37 -13.24 C:31 11.64 -15.49 C:29 18.92 -11.76 C:25 18.09 -12.90 C:33 20.39 -7.58 C:34 15.45 -14.74 C:33 14.22 -11.05 O 20.93 -9.99 C:153 21.77 -7.28 C:122 22.72 -8.33 C:169 22.31 -9.68 C:217 11.64 -12.48 C:80 15.45 -10.30 C:76 14.22 -15.49 C:47 18.53 -9.22 C:80 19.95 -8.91 C:49 18.09 -10.59 C:55 16.77 -12.48 C:30 15.45 -13.24 C:41 14.22 -12.48 C:55 12.88 -13.24 C:50 16.77 -11.05 C:79 12.88 -14.74 33 1 -2 34 2 -2 35 3 -2 36 4 -1 37 5 -2 6 26 1 7 27 1 38 8 -1 39 9 -1 10 28 2 11 29 2 12 17 1 30 13 -1 31 14 -1 40 15 -2 16 18 1 16 19 1 32 17 -2 18 29 1 19 40 1 20 21 1 20 34 1 21 35 1 22 26 1 22 33 1 23 31 1 23 36 1 24 30 1 24 37 1 25 28 1 25 33 1 26 27 2 27 28 1 29 38 1 30 39 1 31 40 1 32 33 1 32 34 1 34 39 1 35 36 1 35 39 1 36 37 1 37 38 1 38 40 1', 'C28H42O7', 490.335, 'M', 'hca08_964_3', 5023, '', '', '1', 34, NULL, NULL),
(20087, 'Withatatulin D', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@@H:20]([CH2:21]O)[C@@:17]3([H])[CH2:16][CH2:15][C@@:14]4([H])[C@:8]2([H])[CH2:7][C@@H:6](O)[C@@:5]1(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][C@@H:12](O)[C@:13]34[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O5', '[H][C@]5([C@@H](CO)[C@@]3([H])CC[C@@]4([H])[C@]2([H])C[C@@H](O)[C@@]1(O)CC=CC(=O)[C@]1(C)[C@@]2([H])C[C@@H](O)[C@]34C)CC(C)=C(C)C(=O)O5', '[H][C@:80]5([C@@H:48]([CH2:61]O)[C@@:49]3([H])[CH2:29][CH2:25][C@@:55]4([H])[C@:31]2([H])[CH2:34][C@@H:75](O)[C@@:78]1(O)[CH2:37][CH:144]=[CH:129][C:207](=O)[C@:53]1([CH3:16])[C@@:41]2([H])[CH2:34][C@@H:80](O)[C@:50]34[CH3:8])[CH2:33][C:153]([CH3:20])=[C:122]([CH3:12])[C:170](=O)O5', '40 44 H 19.95 -9.92 H 17.77 -11.60 H 16.78 -13.55 H 15.46 -12.13 H 14.22 -13.55 C:28 22.21 -5.94 C:27 24.10 -8.04 C:19 12.88 -11.76 C:18 16.78 -9.60 O 11.66 -11.09 O 23.24 -10.71 O 18.03 -6.82 O 15.46 -8.91 O 14.22 -16.90 O 12.88 -16.14 C:3 10.37 -14.74 C:2 10.37 -13.24 C:21 17.58 -8.13 C:4 11.64 -15.50 C:16 18.92 -11.76 C:15 18.09 -12.90 C:23 20.39 -7.58 C:7 15.46 -14.74 C:11 14.21 -11.05 O 20.93 -9.99 C:24 21.77 -7.28 C:25 22.72 -8.33 C:1 11.64 -12.48 C:26 22.31 -9.68 C:12 15.46 -10.30 C:6 14.21 -15.50 C:20 18.53 -9.22 C:22 19.95 -8.92 C:17 18.09 -10.59 C:14 16.78 -12.48 C:8 15.46 -13.24 C:9 14.21 -12.48 C:10 12.88 -13.24 C:13 16.78 -11.05 C:5 12.88 -14.74 33 1 -2 34 2 -2 35 3 -2 36 4 -1 37 5 -2 6 26 1 7 27 1 38 8 -1 39 9 -1 10 28 2 11 29 2 12 18 1 30 13 -1 31 14 -1 40 15 -2 16 17 2 16 19 1 17 28 1 32 18 -2 19 40 1 20 21 1 20 34 1 21 35 1 22 26 1 22 33 1 23 31 1 23 36 1 24 30 1 24 37 1 25 29 1 25 33 1 26 27 2 27 29 1 28 38 1 30 39 1 31 40 1 32 33 1 32 34 1 34 39 1 35 36 1 35 39 1 36 37 1 37 38 1 38 40 1', '40 44 H 19.95 -9.92 H 17.77 -11.60 H 16.78 -13.55 H 15.46 -12.13 H 14.22 -13.55 C 22.21 -5.94 C 24.10 -8.04 C 12.88 -11.76 C 16.78 -9.60 O 11.66 -11.09 O 23.24 -10.71 O 18.03 -6.82 O 15.46 -8.91 O 14.22 -16.90 O 12.88 -16.14 C 10.37 -14.74 C 10.37 -13.24 C 17.58 -8.13 C 11.64 -15.50 C 18.92 -11.76 C 18.09 -12.90 C 20.39 -7.58 C 15.46 -14.74 C 14.21 -11.05 O 20.93 -9.99 C 21.77 -7.28 C 22.72 -8.33 C 11.64 -12.48 C 22.31 -9.68 C 15.46 -10.30 C 14.21 -15.50 C 18.53 -9.22 C 19.95 -8.92 C 18.09 -10.59 C 16.78 -12.48 C 15.46 -13.24 C 14.21 -12.48 C 12.88 -13.24 C 16.78 -11.05 C 12.88 -14.74 33 1 -2 34 2 -2 35 3 -2 36 4 -1 37 5 -2 6 26 1 7 27 1 38 8 -1 39 9 -1 10 28 2 11 29 2 12 18 1 30 13 -1 31 14 -1 40 15 -2 16 17 2 16 19 1 17 28 1 32 18 -2 19 40 1 20 21 1 20 34 1 21 35 1 22 26 1 22 33 1 23 31 1 23 36 1 24 30 1 24 37 1 25 29 1 25 33 1 26 27 2 27 29 1 28 38 1 30 39 1 31 40 1 32 33 1 32 34 1 34 39 1 35 36 1 35 39 1 36 37 1 37 38 1 38 40 1', '40 44 H 19.95 -9.92 H 17.77 -11.60 H 16.78 -13.55 H 15.46 -12.13 H 14.22 -13.55 C:20 22.21 -5.94 C:12 24.10 -8.04 C:16 12.88 -11.76 C:8 16.78 -9.60 O 11.66 -11.09 O 23.24 -10.71 O 18.03 -6.82 O 15.46 -8.91 O 14.22 -16.90 O 12.88 -16.14 C:144 10.37 -14.74 C:129 10.37 -13.24 C:61 17.58 -8.13 C:37 11.64 -15.50 C:29 18.92 -11.76 C:25 18.09 -12.90 C:33 20.39 -7.58 C:34 15.46 -14.74 C:34 14.21 -11.05 O 20.93 -9.99 C:153 21.77 -7.28 C:122 22.72 -8.33 C:207 11.64 -12.48 C:170 22.31 -9.68 C:80 15.46 -10.30 C:75 14.21 -15.50 C:48 18.53 -9.22 C:80 19.95 -8.92 C:49 18.09 -10.59 C:55 16.78 -12.48 C:31 15.46 -13.24 C:41 14.21 -12.48 C:53 12.88 -13.24 C:50 16.78 -11.05 C:78 12.88 -14.74 33 1 -2 34 2 -2 35 3 -2 36 4 -1 37 5 -2 6 26 1 7 27 1 38 8 -1 39 9 -1 10 28 2 11 29 2 12 18 1 30 13 -1 31 14 -1 40 15 -2 16 17 2 16 19 1 17 28 1 32 18 -2 19 40 1 20 21 1 20 34 1 21 35 1 22 26 1 22 33 1 23 31 1 23 36 1 24 30 1 24 37 1 25 29 1 25 33 1 26 27 2 27 29 1 28 38 1 30 39 1 31 40 1 32 33 1 32 34 1 34 39 1 35 36 1 35 39 1 36 37 1 37 38 1 38 40 1', 'C28H40O7', 488.335, 'M', 'hca08_964_4', 5023, '', '', '1', 34, NULL, NULL),
(20088, 'Withafastuosin F', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@@H:20]([CH2:21]O)[C@@:17]3([H])[CH2:16][CH2:15][C@@:14]4([H])[C@:8]2([H])[CH2:7][C@@H:6](O)[C@@:5]1(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][C@@H:12](O)[C@:13]34[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O)[C:26](=O)O5', '[H][C@]5([C@@H](CO)[C@@]3([H])CC[C@@]4([H])[C@]2([H])C[C@@H](O)[C@@]1(O)CC=CC(=O)[C@]1(C)[C@@]2([H])C[C@@H](O)[C@]34C)CC(C)=C(CO)C(=O)O5', '[H][C@:80]5([C@@H:48]([CH2:61]O)[C@@:49]3([H])[CH2:29][CH2:25][C@@:55]4([H])[C@:30]2([H])[CH2:34][C@@H:75](O)[C@@:78]1(O)[CH2:37][CH:144]=[CH:129][C:207](=O)[C@:53]1([CH3:16])[C@@:41]2([H])[CH2:34][C@@H:80](O)[C@:50]34[CH3:8])[CH2:34][C:154]([CH3:20])=[C:126]([CH2:56]O)[C:169](=O)O5', '41 45 H 19.51 -9.92 H 17.33 -11.60 H 16.34 -13.55 H 15.02 -12.13 H 13.78 -13.55 C:28 21.77 -5.94 C:19 12.44 -11.76 C:18 16.34 -9.60 O 11.20 -11.09 O 22.80 -10.71 O 24.60 -9.08 O 17.59 -6.82 O 15.02 -8.91 O 13.78 -16.90 O 12.44 -16.14 C:3 9.92 -14.74 C:2 9.92 -13.24 C:27 23.66 -8.04 C:21 17.14 -8.13 C:4 11.20 -15.50 C:16 18.48 -11.76 C:15 17.65 -12.90 C:23 19.95 -7.58 C:11 13.78 -11.05 C:7 15.02 -14.74 O 20.49 -9.99 C:24 21.33 -7.28 C:1 11.20 -12.48 C:26 21.87 -9.68 C:25 22.28 -8.33 C:12 15.02 -10.30 C:6 13.78 -15.50 C:20 18.09 -9.22 C:22 19.51 -8.92 C:17 17.65 -10.59 C:14 16.34 -12.48 C:8 15.02 -13.24 C:9 13.78 -12.48 C:10 12.44 -13.24 C:13 16.34 -11.05 C:5 12.44 -14.74 34 1 -2 35 2 -2 36 3 -2 37 4 -1 38 5 -2 6 27 1 39 7 -1 40 8 -1 9 28 2 10 29 2 11 18 1 12 19 1 31 13 -1 32 14 -1 41 15 -2 16 17 2 16 20 1 17 28 1 18 30 1 33 19 -2 20 41 1 21 22 1 21 35 1 22 36 1 23 27 1 23 34 1 24 31 1 24 38 1 25 32 1 25 37 1 26 29 1 26 34 1 27 30 2 28 39 1 29 30 1 31 40 1 32 41 1 33 34 1 33 35 1 35 40 1 36 37 1 36 40 1 37 38 1 38 39 1 39 41 1', '41 45 H 19.51 -9.92 H 17.33 -11.60 H 16.34 -13.55 H 15.02 -12.13 H 13.78 -13.55 C 21.77 -5.94 C 12.44 -11.76 C 16.34 -9.60 O 11.20 -11.09 O 22.80 -10.71 O 24.60 -9.08 O 17.59 -6.82 O 15.02 -8.91 O 13.78 -16.90 O 12.44 -16.14 C 9.92 -14.74 C 9.92 -13.24 C 23.66 -8.04 C 17.14 -8.13 C 11.20 -15.50 C 18.48 -11.76 C 17.65 -12.90 C 19.95 -7.58 C 13.78 -11.05 C 15.02 -14.74 O 20.49 -9.99 C 21.33 -7.28 C 11.20 -12.48 C 21.87 -9.68 C 22.28 -8.33 C 15.02 -10.30 C 13.78 -15.50 C 18.09 -9.22 C 19.51 -8.92 C 17.65 -10.59 C 16.34 -12.48 C 15.02 -13.24 C 13.78 -12.48 C 12.44 -13.24 C 16.34 -11.05 C 12.44 -14.74 34 1 -2 35 2 -2 36 3 -2 37 4 -1 38 5 -2 6 27 1 39 7 -1 40 8 -1 9 28 2 10 29 2 11 18 1 12 19 1 31 13 -1 32 14 -1 41 15 -2 16 17 2 16 20 1 17 28 1 18 30 1 33 19 -2 20 41 1 21 22 1 21 35 1 22 36 1 23 27 1 23 34 1 24 31 1 24 38 1 25 32 1 25 37 1 26 29 1 26 34 1 27 30 2 28 39 1 29 30 1 31 40 1 32 41 1 33 34 1 33 35 1 35 40 1 36 37 1 36 40 1 37 38 1 38 39 1 39 41 1', '41 45 H 19.51 -9.92 H 17.33 -11.60 H 16.34 -13.55 H 15.02 -12.13 H 13.78 -13.55 C:20 21.77 -5.94 C:16 12.44 -11.76 C:8 16.34 -9.60 O 11.20 -11.09 O 22.80 -10.71 O 24.60 -9.08 O 17.59 -6.82 O 15.02 -8.91 O 13.78 -16.90 O 12.44 -16.14 C:144 9.92 -14.74 C:129 9.92 -13.24 C:56 23.66 -8.04 C:61 17.14 -8.13 C:37 11.20 -15.50 C:29 18.48 -11.76 C:25 17.65 -12.90 C:34 19.95 -7.58 C:34 13.78 -11.05 C:34 15.02 -14.74 O 20.49 -9.99 C:154 21.33 -7.28 C:207 11.20 -12.48 C:169 21.87 -9.68 C:126 22.28 -8.33 C:80 15.02 -10.30 C:75 13.78 -15.50 C:48 18.09 -9.22 C:80 19.51 -8.92 C:49 17.65 -10.59 C:55 16.34 -12.48 C:30 15.02 -13.24 C:41 13.78 -12.48 C:53 12.44 -13.24 C:50 16.34 -11.05 C:78 12.44 -14.74 34 1 -2 35 2 -2 36 3 -2 37 4 -1 38 5 -2 6 27 1 39 7 -1 40 8 -1 9 28 2 10 29 2 11 18 1 12 19 1 31 13 -1 32 14 -1 41 15 -2 16 17 2 16 20 1 17 28 1 18 30 1 33 19 -2 20 41 1 21 22 1 21 35 1 22 36 1 23 27 1 23 34 1 24 31 1 24 38 1 25 32 1 25 37 1 26 29 1 26 34 1 27 30 2 28 39 1 29 30 1 31 40 1 32 41 1 33 34 1 33 35 1 35 40 1 36 37 1 36 40 1 37 38 1 38 39 1 39 41 1', 'C28H40O8', 504.335, 'M', 'hca08_964_5', 5023, '', '', '1', 34, NULL, NULL),
(20089, 'Withametelin G', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@@:22]16[CH2:23][C@@:24]([CH3:28])(O[CH2:21][C@@:20]1([H])[C@@:17]4([H])[CH2:16][CH2:15][C@@:14]5([H])[C@:8]3([H])[CH2:7][C@@H:6](O)[C@@:5]2(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][CH2:12][C@:13]45[CH3:18])[C:25](=[CH2:27])[C:26](=O)O6', '[H][C@@]16C[C@@](C)(OC[C@@]1([H])[C@@]4([H])CC[C@@]5([H])[C@]3([H])C[C@@H](O)[C@@]2(O)CC=CC(=O)[C@]2(C)[C@@]3([H])CC[C@]45C)C(=C)C(=O)O6', '[H][C@@:77]16[CH2:34][C@@:71]([CH3:26])(O[CH2:62][C@@:42]1([H])[C@@:49]4([H])[CH2:27][CH2:25][C@@:57]5([H])[C@:31]3([H])[CH2:34][C@@H:75](O)[C@@:78]2(O)[CH2:37][CH:144]=[CH:129][C:208](=O)[C@:53]2([CH3:16])[C@@:43]3([H])[CH2:25][CH2:41][C@:44]45[CH3:13])[C:141](=[CH2:131])[C:168](=O)O6', '40 45 H 19.92 -9.90 H 17.71 -8.79 H 17.79 -11.56 H 16.80 -13.50 H 14.26 -13.50 H 15.50 -12.08 C:27 24.02 -8.04 C:28 22.14 -5.98 C:18 16.80 -9.59 C:19 12.93 -11.71 O 11.69 -11.05 O 23.17 -10.67 O 14.26 -16.81 O 12.93 -16.07 C:3 10.46 -14.68 C:2 10.46 -13.18 C:4 11.72 -15.42 C:16 18.91 -11.71 C:15 18.09 -12.85 C:11 14.26 -11.02 C:12 15.50 -10.27 C:21 18.22 -7.85 C:7 15.50 -14.68 C:23 20.37 -7.59 O 19.69 -6.69 O 20.90 -9.97 C:25 22.65 -8.33 C:1 11.72 -12.44 C:26 22.24 -9.67 C:6 14.26 -15.42 C:22 19.92 -8.91 C:20 18.52 -9.20 C:17 18.09 -10.56 C:14 16.80 -12.44 C:9 14.26 -12.44 C:8 15.50 -13.18 C:24 21.72 -7.30 C:13 16.80 -11.02 C:10 12.93 -13.18 C:5 12.95 -14.68 31 1 -2 32 2 -1 33 3 -2 34 4 -2 35 5 -2 36 6 -1 7 27 2 37 8 -2 38 9 -1 39 10 -1 11 28 2 12 29 2 30 13 -1 40 14 -2 15 16 2 15 17 1 16 28 1 17 40 1 18 19 1 18 33 1 19 34 1 20 21 1 20 35 1 21 38 1 22 25 1 22 32 1 23 30 1 23 36 1 24 31 1 24 37 1 25 37 1 26 29 1 26 31 1 27 29 1 27 37 1 28 39 1 30 40 1 31 32 1 32 33 1 33 38 1 34 36 1 34 38 1 35 36 1 35 39 1 39 40 1', '40 45 H 19.92 -9.90 H 17.71 -8.79 H 17.79 -11.56 H 16.80 -13.50 H 14.26 -13.50 H 15.50 -12.08 C 24.02 -8.04 C 22.14 -5.98 C 16.80 -9.59 C 12.93 -11.71 O 11.69 -11.05 O 23.17 -10.67 O 14.26 -16.81 O 12.93 -16.07 C 10.46 -14.68 C 10.46 -13.18 C 11.72 -15.42 C 18.91 -11.71 C 18.09 -12.85 C 14.26 -11.02 C 15.50 -10.27 C 18.22 -7.85 C 15.50 -14.68 C 20.37 -7.59 O 19.69 -6.69 O 20.90 -9.97 C 22.65 -8.33 C 11.72 -12.44 C 22.24 -9.67 C 14.26 -15.42 C 19.92 -8.91 C 18.52 -9.20 C 18.09 -10.56 C 16.80 -12.44 C 14.26 -12.44 C 15.50 -13.18 C 21.72 -7.30 C 16.80 -11.02 C 12.93 -13.18 C 12.95 -14.68 31 1 -2 32 2 -1 33 3 -2 34 4 -2 35 5 -2 36 6 -1 7 27 2 37 8 -2 38 9 -1 39 10 -1 11 28 2 12 29 2 30 13 -1 40 14 -2 15 16 2 15 17 1 16 28 1 17 40 1 18 19 1 18 33 1 19 34 1 20 21 1 20 35 1 21 38 1 22 25 1 22 32 1 23 30 1 23 36 1 24 31 1 24 37 1 25 37 1 26 29 1 26 31 1 27 29 1 27 37 1 28 39 1 30 40 1 31 32 1 32 33 1 33 38 1 34 36 1 34 38 1 35 36 1 35 39 1 39 40 1', '40 45 H 19.92 -9.90 H 17.71 -8.79 H 17.79 -11.56 H 16.80 -13.50 H 14.26 -13.50 H 15.50 -12.08 C:131 24.02 -8.04 C:26 22.14 -5.98 C:13 16.80 -9.59 C:16 12.93 -11.71 O 11.69 -11.05 O 23.17 -10.67 O 14.26 -16.81 O 12.93 -16.07 C:144 10.46 -14.68 C:129 10.46 -13.18 C:37 11.72 -15.42 C:27 18.91 -11.71 C:25 18.09 -12.85 C:25 14.26 -11.02 C:41 15.50 -10.27 C:62 18.22 -7.85 C:34 15.50 -14.68 C:34 20.37 -7.59 O 19.69 -6.69 O 20.90 -9.97 C:141 22.65 -8.33 C:208 11.72 -12.44 C:168 22.24 -9.67 C:75 14.26 -15.42 C:77 19.92 -8.91 C:42 18.52 -9.20 C:49 18.09 -10.56 C:57 16.80 -12.44 C:43 14.26 -12.44 C:31 15.50 -13.18 C:71 21.72 -7.30 C:44 16.80 -11.02 C:53 12.93 -13.18 C:78 12.95 -14.68 31 1 -2 32 2 -1 33 3 -2 34 4 -2 35 5 -2 36 6 -1 7 27 2 37 8 -2 38 9 -1 39 10 -1 11 28 2 12 29 2 30 13 -1 40 14 -2 15 16 2 15 17 1 16 28 1 17 40 1 18 19 1 18 33 1 19 34 1 20 21 1 20 35 1 21 38 1 22 25 1 22 32 1 23 30 1 23 36 1 24 31 1 24 37 1 25 37 1 26 29 1 26 31 1 27 29 1 27 37 1 28 39 1 30 40 1 31 32 1 32 33 1 33 38 1 34 36 1 34 38 1 35 36 1 35 39 1 39 40 1', 'C28H38O6', 470.344, 'M', 'hca08_964_6', 5023, '', '', '1', 34, NULL, NULL),
(20090, 'Isolariciresinol', '', 'Lignans', 'Lignans', 'Cyclolignans', '[CH3:103001]O[c:103]3[cH:102][c:101]([CH:107]2[c:2]1[cH:3][c:4](O)[c:5](O[CH3:5001])[cH:6][c:1]1[CH2:7][C@H:8]([CH2:9]O)[C@@H:108]2[CH2:109]O)[cH:106][cH:105][c:104]3O', 'COc3cc(C2c1cc(O)c(OC)cc1C[C@H](CO)[C@@H]2CO)ccc3O', '[CH3:56]O[c:149]3[cH:114][c:134]([CH:48]2[c:139]1[cH:117][c:146](O)[c:147](O[CH3:56])[cH:112][c:129]1[CH2:34][C@H:40]([CH2:62]O)[C@@H:48]2[CH2:66]O)[cH:123][cH:116][c:145]3O', '26 28 C:103001 20.32 -16.35 C:5001 13.03 -6.54 O 21.52 -8.65 O 21.52 -10.05 O 17.89 -16.35 O 13.03 -10.75 C:105 16.68 -14.24 C:106 16.68 -12.84 C:3 15.47 -10.75 C:102 19.10 -12.84 C:6 15.47 -7.95 C:9 20.32 -7.96 C:109 20.32 -10.75 C:7 17.89 -7.96 O 20.32 -14.94 O 13.03 -7.95 C:104 17.89 -14.94 C:4 14.24 -10.05 C:101 17.89 -12.14 C:1 16.68 -8.65 C:103 19.10 -14.24 C:5 14.24 -8.65 C:2 16.68 -10.05 C:8 19.10 -8.65 C:108 19.10 -10.05 C:107 17.89 -10.75 1 15 1 2 16 1 3 12 1 4 13 1 5 17 1 6 18 1 7 8 1 7 17 2 8 19 2 9 18 1 9 23 2 10 19 1 10 21 2 11 20 2 11 22 1 24 12 -2 25 13 -2 14 20 1 14 24 1 15 21 1 16 22 1 17 21 1 18 22 2 19 26 1 20 23 1 23 26 1 24 25 1 25 26 1', '26 28 C 20.32 -16.35 C 13.03 -6.54 O 21.52 -8.65 O 21.52 -10.05 O 17.89 -16.35 O 13.03 -10.75 C 16.68 -14.24 C 16.68 -12.84 C 15.47 -10.75 C 19.10 -12.84 C 15.47 -7.95 C 20.32 -7.96 C 20.32 -10.75 C 17.89 -7.96 O 20.32 -14.94 O 13.03 -7.95 C 17.89 -14.94 C 14.24 -10.05 C 17.89 -12.14 C 16.68 -8.65 C 19.10 -14.24 C 14.24 -8.65 C 16.68 -10.05 C 19.10 -8.65 C 19.10 -10.05 C 17.89 -10.75 1 15 1 2 16 1 3 12 1 4 13 1 5 17 1 6 18 1 7 8 1 7 17 2 8 19 2 9 18 1 9 23 2 10 19 1 10 21 2 11 20 2 11 22 1 24 12 -2 25 13 -2 14 20 1 14 24 1 15 21 1 16 22 1 17 21 1 18 22 2 19 26 1 20 23 1 23 26 1 24 25 1 25 26 1', '26 28 C:56 20.32 -16.35 C:56 13.03 -6.54 O 21.52 -8.65 O 21.52 -10.05 O 17.89 -16.35 O 13.03 -10.75 C:116 16.68 -14.24 C:123 16.68 -12.84 C:117 15.47 -10.75 C:114 19.10 -12.84 C:112 15.47 -7.95 C:62 20.32 -7.96 C:66 20.32 -10.75 C:34 17.89 -7.96 O 20.32 -14.94 O 13.03 -7.95 C:145 17.89 -14.94 C:146 14.24 -10.05 C:134 17.89 -12.14 C:129 16.68 -8.65 C:149 19.10 -14.24 C:147 14.24 -8.65 C:139 16.68 -10.05 C:40 19.10 -8.65 C:48 19.10 -10.05 C:48 17.89 -10.75 1 15 1 2 16 1 3 12 1 4 13 1 5 17 1 6 18 1 7 8 1 7 17 2 8 19 2 9 18 1 9 23 2 10 19 1 10 21 2 11 20 2 11 22 1 24 12 -2 25 13 -2 14 20 1 14 24 1 15 21 1 16 22 1 17 21 1 18 22 2 19 26 1 20 23 1 23 26 1 24 25 1 25 26 1', 'C20H24O6', 360.21, 'M', 'hca08_964_7', 5023, '', '', '1', 34, NULL, NULL),
(20091, 'Perulactone C', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@@:8]24[CH2:7][CH:6]=[C:5]1[CH2:4][C@@H:3](O)[CH2:2][C@H:1](O[C:1001]([CH3:1002])=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]5([CH3:18])[C@@:17]([H])([C@@:20]([CH3:21])(O)[C@H:22](O)[CH2:23][C@@H:24]3[CH2:28]O[C:26](=O)[C@:25]3([CH3:27])O)[CH2:16][CH2:15][C@@:14]45[H]', '[H][C@@]24CC=C1C[C@@H](O)C[C@H](OC(C)=O)[C@]1(C)[C@@]2([H])CC[C@]5(C)[C@@]([H])([C@@](C)(O)[C@H](O)C[C@@H]3COC(=O)[C@]3(C)O)CC[C@@]45[H]', '[H][C@@:32]24[CH2:32][CH:124]=[C:139]1[CH2:43][C@@H:66](O)[CH2:37][C@H:76](O[C:170]([CH3:21])=O)[C@:41]1([CH3:20])[C@@:43]2([H])[CH2:21][CH2:41][C@:44]5([CH3:14])[C@@:56]([H])([C@@:77]([CH3:21])(O)[C@H:76](O)[CH2:29][C@@H:46]3[CH2:73]O[C:180](=O)[C@:73]3([CH3:23])O)[CH2:23][CH2:25][C@@:57]45[H]', '42 46 H 15.20 -12.00 H 17.50 -11.48 H 16.51 -13.41 H 13.96 -13.41 C:1002 10.21 -8.87 C:27 23.60 -11.80 C:21 17.95 -7.76 C:18 16.51 -9.49 C:19 12.63 -11.64 O 8.97 -10.96 O 25.54 -10.43 O 8.97 -15.36 O 20.29 -7.53 O 22.22 -11.64 O 16.92 -8.50 C:6 13.96 -15.36 C:7 15.20 -14.60 C:16 18.64 -11.64 C:15 17.82 -12.76 C:11 13.96 -10.96 C:12 15.20 -10.20 C:28 22.61 -8.32 C:4 11.41 -15.36 C:2 10.16 -13.10 C:23 20.66 -9.85 O 24.00 -8.50 O 11.41 -10.96 C:1001 10.21 -10.26 C:26 24.28 -9.85 C:5 12.63 -14.60 C:3 10.16 -14.60 C:22 19.75 -8.82 C:24 22.03 -9.58 C:1 11.41 -12.35 C:25 23.05 -10.53 C:20 18.26 -9.12 C:8 15.20 -13.10 C:17 17.82 -10.48 C:14 16.51 -12.35 C:9 13.96 -12.35 C:13 16.51 -10.96 C:10 12.63 -13.10 37 1 -1 38 2 -2 39 3 -2 40 4 -2 5 28 1 35 6 -1 36 7 -2 41 8 -1 42 9 -1 10 28 2 11 29 2 31 12 -1 32 13 -2 35 14 -2 36 15 -1 16 17 1 16 30 2 17 37 1 18 19 1 18 38 1 19 39 1 20 21 1 20 40 1 21 41 1 22 26 1 22 33 1 23 30 1 23 31 1 24 31 1 24 34 1 25 32 1 33 25 -2 26 29 1 27 28 1 34 27 -2 29 35 1 30 42 1 32 36 1 33 35 1 34 42 1 36 38 1 37 39 1 37 40 1 38 41 1 39 41 1 40 42 1', '42 46 H 15.20 -12.00 H 17.50 -11.48 H 16.51 -13.41 H 13.96 -13.41 C 10.21 -8.87 C 23.60 -11.80 C 17.95 -7.76 C 16.51 -9.49 C 12.63 -11.64 O 8.97 -10.96 O 25.54 -10.43 O 8.97 -15.36 O 20.29 -7.53 O 22.22 -11.64 O 16.92 -8.50 C 13.96 -15.36 C 15.20 -14.60 C 18.64 -11.64 C 17.82 -12.76 C 13.96 -10.96 C 15.20 -10.20 C 22.61 -8.32 C 11.41 -15.36 C 10.16 -13.10 C 20.66 -9.85 O 24.00 -8.50 O 11.41 -10.96 C 10.21 -10.26 C 24.28 -9.85 C 12.63 -14.60 C 10.16 -14.60 C 19.75 -8.82 C 22.03 -9.58 C 11.41 -12.35 C 23.05 -10.53 C 18.26 -9.12 C 15.20 -13.10 C 17.82 -10.48 C 16.51 -12.35 C 13.96 -12.35 C 16.51 -10.96 C 12.63 -13.10 37 1 -1 38 2 -2 39 3 -2 40 4 -2 5 28 1 35 6 -1 36 7 -2 41 8 -1 42 9 -1 10 28 2 11 29 2 31 12 -1 32 13 -2 35 14 -2 36 15 -1 16 17 1 16 30 2 17 37 1 18 19 1 18 38 1 19 39 1 20 21 1 20 40 1 21 41 1 22 26 1 22 33 1 23 30 1 23 31 1 24 31 1 24 34 1 25 32 1 33 25 -2 26 29 1 27 28 1 34 27 -2 29 35 1 30 42 1 32 36 1 33 35 1 34 42 1 36 38 1 37 39 1 37 40 1 38 41 1 39 41 1 40 42 1', '42 46 H 15.20 -12.00 H 17.50 -11.48 H 16.51 -13.41 H 13.96 -13.41 C:21 10.21 -8.87 C:23 23.60 -11.80 C:21 17.95 -7.76 C:14 16.51 -9.49 C:20 12.63 -11.64 O 8.97 -10.96 O 25.54 -10.43 O 8.97 -15.36 O 20.29 -7.53 O 22.22 -11.64 O 16.92 -8.50 C:124 13.96 -15.36 C:32 15.20 -14.60 C:23 18.64 -11.64 C:25 17.82 -12.76 C:21 13.96 -10.96 C:41 15.20 -10.20 C:73 22.61 -8.32 C:43 11.41 -15.36 C:37 10.16 -13.10 C:29 20.66 -9.85 O 24.00 -8.50 O 11.41 -10.96 C:170 10.21 -10.26 C:180 24.28 -9.85 C:139 12.63 -14.60 C:66 10.16 -14.60 C:76 19.75 -8.82 C:46 22.03 -9.58 C:76 11.41 -12.35 C:73 23.05 -10.53 C:77 18.26 -9.12 C:32 15.20 -13.10 C:56 17.82 -10.48 C:57 16.51 -12.35 C:43 13.96 -12.35 C:44 16.51 -10.96 C:41 12.63 -13.10 37 1 -1 38 2 -2 39 3 -2 40 4 -2 5 28 1 35 6 -1 36 7 -2 41 8 -1 42 9 -1 10 28 2 11 29 2 31 12 -1 32 13 -2 35 14 -2 36 15 -1 16 17 1 16 30 2 17 37 1 18 19 1 18 38 1 19 39 1 20 21 1 20 40 1 21 41 1 22 26 1 22 33 1 23 30 1 23 31 1 24 31 1 24 34 1 25 32 1 33 25 -2 26 29 1 27 28 1 34 27 -2 29 35 1 30 42 1 32 36 1 33 35 1 34 42 1 36 38 1 37 39 1 37 40 1 38 41 1 39 41 1 40 42 1', 'C30H46O8', 534.348, 'P', 'hca09_1304_1', 5024, '', '', '1', 34, NULL, NULL),
(20092, 'Perulactone D', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@@:8]24[CH2:7][CH:6]=[C:5]1[CH2:4][C@@H:3](O)[CH2:2][C@H:1](O[C:1001]([CH3:1002])=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]5([CH3:18])[C@@:17]([H])([C@@:20]([CH3:21])(O)[C@H:22](O)[CH2:23][C@@H:24]3[CH2:28]O[C:26](=O)[C@@:25]3([CH3:27])O)[CH2:16][CH2:15][C@@:14]45[H]', '[H][C@@]24CC=C1C[C@@H](O)C[C@H](OC(C)=O)[C@]1(C)[C@@]2([H])CC[C@]5(C)[C@@]([H])([C@@](C)(O)[C@H](O)C[C@@H]3COC(=O)[C@@]3(C)O)CC[C@@]45[H]', '[H][C@@:32]24[CH2:32][CH:124]=[C:139]1[CH2:43][C@@H:66](O)[CH2:37][C@H:76](O[C:170]([CH3:21])=O)[C@:41]1([CH3:20])[C@@:43]2([H])[CH2:21][CH2:41][C@:44]5([CH3:14])[C@@:56]([H])([C@@:77]([CH3:21])(O)[C@H:76](O)[CH2:29][C@@H:48]3[CH2:71]O[C:181](=O)[C@@:74]3([CH3:19])O)[CH2:23][CH2:25][C@@:57]45[H]', '42 46 H 15.20 -12.00 H 17.50 -11.48 H 16.51 -13.41 H 13.96 -13.41 C:1002 10.21 -8.87 C:27 23.60 -11.80 C:21 17.95 -7.76 C:18 16.51 -9.49 C:19 12.63 -11.64 O 8.97 -10.96 O 25.54 -10.43 O 8.97 -15.36 O 20.29 -7.53 O 22.22 -11.64 O 16.92 -8.50 C:6 13.96 -15.36 C:7 15.20 -14.60 C:16 18.64 -11.64 C:15 17.82 -12.76 C:11 13.96 -10.96 C:12 15.20 -10.20 C:28 22.61 -8.32 C:4 11.41 -15.36 C:2 10.16 -13.10 C:23 20.66 -9.85 O 24.00 -8.50 O 11.41 -10.96 C:1001 10.21 -10.26 C:26 24.28 -9.85 C:5 12.63 -14.60 C:3 10.16 -14.60 C:22 19.75 -8.82 C:24 22.03 -9.58 C:1 11.41 -12.35 C:25 23.05 -10.53 C:20 18.26 -9.12 C:8 15.20 -13.10 C:17 17.82 -10.48 C:14 16.51 -12.35 C:9 13.96 -12.35 C:13 16.51 -10.96 C:10 12.63 -13.10 37 1 -1 38 2 -2 39 3 -2 40 4 -2 5 28 1 35 6 -2 36 7 -2 41 8 -1 42 9 -1 10 28 2 11 29 2 31 12 -1 32 13 -2 35 14 -1 36 15 -1 16 17 1 16 30 2 17 37 1 18 19 1 18 38 1 19 39 1 20 21 1 20 40 1 21 41 1 22 26 1 22 33 1 23 30 1 23 31 1 24 31 1 24 34 1 25 32 1 33 25 -2 26 29 1 27 28 1 34 27 -2 29 35 1 30 42 1 32 36 1 33 35 1 34 42 1 36 38 1 37 39 1 37 40 1 38 41 1 39 41 1 40 42 1', '42 46 H 15.20 -12.00 H 17.50 -11.48 H 16.51 -13.41 H 13.96 -13.41 C 10.21 -8.87 C 23.60 -11.80 C 17.95 -7.76 C 16.51 -9.49 C 12.63 -11.64 O 8.97 -10.96 O 25.54 -10.43 O 8.97 -15.36 O 20.29 -7.53 O 22.22 -11.64 O 16.92 -8.50 C 13.96 -15.36 C 15.20 -14.60 C 18.64 -11.64 C 17.82 -12.76 C 13.96 -10.96 C 15.20 -10.20 C 22.61 -8.32 C 11.41 -15.36 C 10.16 -13.10 C 20.66 -9.85 O 24.00 -8.50 O 11.41 -10.96 C 10.21 -10.26 C 24.28 -9.85 C 12.63 -14.60 C 10.16 -14.60 C 19.75 -8.82 C 22.03 -9.58 C 11.41 -12.35 C 23.05 -10.53 C 18.26 -9.12 C 15.20 -13.10 C 17.82 -10.48 C 16.51 -12.35 C 13.96 -12.35 C 16.51 -10.96 C 12.63 -13.10 37 1 -1 38 2 -2 39 3 -2 40 4 -2 5 28 1 35 6 -2 36 7 -2 41 8 -1 42 9 -1 10 28 2 11 29 2 31 12 -1 32 13 -2 35 14 -1 36 15 -1 16 17 1 16 30 2 17 37 1 18 19 1 18 38 1 19 39 1 20 21 1 20 40 1 21 41 1 22 26 1 22 33 1 23 30 1 23 31 1 24 31 1 24 34 1 25 32 1 33 25 -2 26 29 1 27 28 1 34 27 -2 29 35 1 30 42 1 32 36 1 33 35 1 34 42 1 36 38 1 37 39 1 37 40 1 38 41 1 39 41 1 40 42 1', '42 46 H 15.20 -12.00 H 17.50 -11.48 H 16.51 -13.41 H 13.96 -13.41 C:21 10.21 -8.87 C:19 23.60 -11.80 C:21 17.95 -7.76 C:14 16.51 -9.49 C:20 12.63 -11.64 O 8.97 -10.96 O 25.54 -10.43 O 8.97 -15.36 O 20.29 -7.53 O 22.22 -11.64 O 16.92 -8.50 C:124 13.96 -15.36 C:32 15.20 -14.60 C:23 18.64 -11.64 C:25 17.82 -12.76 C:21 13.96 -10.96 C:41 15.20 -10.20 C:71 22.61 -8.32 C:43 11.41 -15.36 C:37 10.16 -13.10 C:29 20.66 -9.85 O 24.00 -8.50 O 11.41 -10.96 C:170 10.21 -10.26 C:181 24.28 -9.85 C:139 12.63 -14.60 C:66 10.16 -14.60 C:76 19.75 -8.82 C:48 22.03 -9.58 C:76 11.41 -12.35 C:74 23.05 -10.53 C:77 18.26 -9.12 C:32 15.20 -13.10 C:56 17.82 -10.48 C:57 16.51 -12.35 C:43 13.96 -12.35 C:44 16.51 -10.96 C:41 12.63 -13.10 37 1 -1 38 2 -2 39 3 -2 40 4 -2 5 28 1 35 6 -2 36 7 -2 41 8 -1 42 9 -1 10 28 2 11 29 2 31 12 -1 32 13 -2 35 14 -1 36 15 -1 16 17 1 16 30 2 17 37 1 18 19 1 18 38 1 19 39 1 20 21 1 20 40 1 21 41 1 22 26 1 22 33 1 23 30 1 23 31 1 24 31 1 24 34 1 25 32 1 33 25 -2 26 29 1 27 28 1 34 27 -2 29 35 1 30 42 1 32 36 1 33 35 1 34 42 1 36 38 1 37 39 1 37 40 1 38 41 1 39 41 1 40 42 1', 'C30H46O8', 534.348, 'P', 'hca09_1304_2', 5024, '', '', '1', 34, NULL, NULL),
(20093, 'Baimantuoluosides A', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]7([C@@H:20]([CH3:21])[C@@:17]4([H])[CH2:16][CH2:15][C@@:14]5([H])[C@:8]3([H])[C@@H:7]1O[C@@H:6]1[C@@:5]2(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][C@@H:12](O)[C@:13]45[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O[C@@H:101]6O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]6O)[C:26](=O)O7', '[H][C@]7([C@@H](C)[C@@]4([H])CC[C@@]5([H])[C@]3([H])[C@@H]1O[C@@H]1[C@@]2(O)CC=CC(=O)[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]45C)CC(C)=C(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)O7', '[H][C@:81]7([C@@H:39]([CH3:15])[C@@:55]4([H])[CH2:28][CH2:24][C@@:51]5([H])[C@:37]3([H])[C@@H:57]1O[C@@H:57]1[C@@:75]2(O)[CH2:38][CH:142]=[CH:129][C:206](=O)[C@:52]2([CH3:15])[C@@:35]3([H])[CH2:33][C@@H:78](O)[C@:50]45[CH3:88])[CH2:32][C:160]([CH3:21])=[C:124]([CH2:64]O[C@@H:104]6O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]6O)[C:169](=O)O7', '51 57 H 16.75 -10.31 H 14.57 -11.99 H 13.57 -13.94 H 11.00 -13.94 H 12.26 -12.52 C:28 19.01 -6.33 C:21 14.38 -8.52 C:19 9.68 -12.15 C:18 13.57 -9.99 O 8.44 -11.48 O 20.05 -11.10 O 26.00 -12.30 O 12.26 -9.30 O 25.46 -6.25 O 27.30 -8.32 O 22.70 -6.80 O 9.68 -16.53 C:3 7.17 -15.13 C:2 7.17 -13.63 C:106 26.43 -10.97 C:4 8.44 -15.89 C:27 20.90 -8.43 C:16 15.72 -12.15 C:15 14.89 -13.29 C:23 17.20 -7.97 C:11 11.00 -11.44 O 21.83 -9.47 O 24.14 -10.22 O 12.25 -16.55 O 17.74 -10.38 C:24 18.57 -7.68 C:1 8.44 -12.87 C:26 19.11 -10.08 C:25 19.53 -8.72 C:20 15.33 -9.61 C:12 12.26 -10.69 C:103 25.01 -7.57 C:104 25.93 -8.61 C:102 23.63 -7.85 C:105 25.50 -9.94 C:101 23.19 -9.18 C:7 12.26 -15.13 C:6 11.00 -15.89 C:22 16.75 -9.31 C:17 14.89 -10.98 C:14 13.57 -12.87 C:9 11.00 -12.87 C:8 12.26 -13.63 C:10 9.68 -13.63 C:13 13.57 -11.44 C:5 9.68 -15.13 44 1 -2 45 2 -2 46 3 -2 47 4 -2 48 5 -1 6 31 1 35 7 -2 49 8 -1 50 9 -1 10 32 2 11 33 2 12 20 1 36 13 -1 37 14 -1 38 15 -2 39 16 -2 51 17 -2 18 19 2 18 21 1 19 32 1 40 20 -1 21 51 1 22 27 1 22 34 1 23 24 1 23 45 1 24 46 1 25 31 1 25 44 1 26 36 1 26 47 1 41 27 -1 28 40 1 28 41 1 42 29 -2 43 29 -2 30 33 1 30 44 1 31 34 2 32 49 1 33 34 1 35 44 1 35 45 1 36 50 1 37 38 1 37 39 1 38 40 1 39 41 1 42 43 1 42 48 1 43 51 1 45 50 1 46 48 1 46 50 1 47 48 1 47 49 1 49 51 1', '51 57 H 16.75 -10.31 H 14.57 -11.99 H 13.57 -13.94 H 11.00 -13.94 H 12.26 -12.52 C 19.01 -6.33 C 14.38 -8.52 C 9.68 -12.15 C 13.57 -9.99 O 8.44 -11.48 O 20.05 -11.10 O 26.00 -12.30 O 12.26 -9.30 O 25.46 -6.25 O 27.30 -8.32 O 22.70 -6.80 O 9.68 -16.53 C 7.17 -15.13 C 7.17 -13.63 C 26.43 -10.97 C 8.44 -15.89 C 20.90 -8.43 C 15.72 -12.15 C 14.89 -13.29 C 17.20 -7.97 C 11.00 -11.44 O 21.83 -9.47 O 24.14 -10.22 O 12.25 -16.55 O 17.74 -10.38 C 18.57 -7.68 C 8.44 -12.87 C 19.11 -10.08 C 19.53 -8.72 C 15.33 -9.61 C 12.26 -10.69 C 25.01 -7.57 C 25.93 -8.61 C 23.63 -7.85 C 25.50 -9.94 C 23.19 -9.18 C 12.26 -15.13 C 11.00 -15.89 C 16.75 -9.31 C 14.89 -10.98 C 13.57 -12.87 C 11.00 -12.87 C 12.26 -13.63 C 9.68 -13.63 C 13.57 -11.44 C 9.68 -15.13 44 1 -2 45 2 -2 46 3 -2 47 4 -2 48 5 -1 6 31 1 35 7 -2 49 8 -1 50 9 -1 10 32 2 11 33 2 12 20 1 36 13 -1 37 14 -1 38 15 -2 39 16 -2 51 17 -2 18 19 2 18 21 1 19 32 1 40 20 -1 21 51 1 22 27 1 22 34 1 23 24 1 23 45 1 24 46 1 25 31 1 25 44 1 26 36 1 26 47 1 41 27 -1 28 40 1 28 41 1 42 29 -2 43 29 -2 30 33 1 30 44 1 31 34 2 32 49 1 33 34 1 35 44 1 35 45 1 36 50 1 37 38 1 37 39 1 38 40 1 39 41 1 42 43 1 42 48 1 43 51 1 45 50 1 46 48 1 46 50 1 47 48 1 47 49 1 49 51 1', '51 57 H 16.75 -10.31 H 14.57 -11.99 H 13.57 -13.94 H 11.00 -13.94 H 12.26 -12.52 C:21 19.01 -6.33 C:15 14.38 -8.52 C:15 9.68 -12.15 C:8 13.57 -9.99 O 8.44 -11.48 O 20.05 -11.10 O 26.00 -12.30 O 12.26 -9.30 O 25.46 -6.25 O 27.30 -8.32 O 22.70 -6.80 O 9.68 -16.53 C:142 7.17 -15.13 C:129 7.17 -13.63 C:63 26.43 -10.97 C:38 8.44 -15.89 C:64 20.90 -8.43 C:28 15.72 -12.15 C:24 14.89 -13.29 C:32 17.20 -7.97 C:33 11.00 -11.44 O 21.83 -9.47 O 24.14 -10.22 O 12.25 -16.55 O 17.74 -10.38 C:160 18.57 -7.68 C:206 8.44 -12.87 C:169 19.11 -10.08 C:124 19.53 -8.72 C:39 15.33 -9.61 C:78 12.26 -10.69 C:78 25.01 -7.57 C:72 25.93 -8.61 C:75 23.63 -7.85 C:78 25.50 -9.94 C:104 23.19 -9.18 C:57 12.26 -15.13 C:57 11.00 -15.89 C:81 16.75 -9.31 C:55 14.89 -10.98 C:51 13.57 -12.87 C:35 11.00 -12.87 C:37 12.26 -13.63 C:52 9.68 -13.63 C:50 13.57 -11.44 C:75 9.68 -15.13 44 1 -2 45 2 -2 46 3 -2 47 4 -2 48 5 -1 6 31 1 35 7 -2 49 8 -1 50 9 -1 10 32 2 11 33 2 12 20 1 36 13 -1 37 14 -1 38 15 -2 39 16 -2 51 17 -2 18 19 2 18 21 1 19 32 1 40 20 -1 21 51 1 22 27 1 22 34 1 23 24 1 23 45 1 24 46 1 25 31 1 25 44 1 26 36 1 26 47 1 41 27 -1 28 40 1 28 41 1 42 29 -2 43 29 -2 30 33 1 30 44 1 31 34 2 32 49 1 33 34 1 35 44 1 35 45 1 36 50 1 37 38 1 37 39 1 38 40 1 39 41 1 42 43 1 42 48 1 43 51 1 45 50 1 46 48 1 46 50 1 47 48 1 47 49 1 49 51 1', 'C34H48O12', 648.396, 'M', 'hca09_1315_1', 5025, '', '', '1', 34, NULL, NULL),
(20094, 'Baimantuoluosides A', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@@H:20]([CH3:21])[C@@:17]4([H])[CH2:16][CH2:15][C@@:14]5([H])[C@:8]3([H])[C@@H:7]1O[C@@H:6]1[C@@:5]2(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][C@@H:12](O)[C@:13]45[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O)[C:26](=O)O6', '[H][C@]6([C@@H](C)[C@@]4([H])CC[C@@]5([H])[C@]3([H])[C@@H]1O[C@@H]1[C@@]2(O)CC=CC(=O)[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]45C)CC(C)=C(CO)C(=O)O6', '[H][C@:81]6([C@@H:39]([CH3:15])[C@@:55]4([H])[CH2:28][CH2:24][C@@:51]5([H])[C@:37]3([H])[C@@H:57]1O[C@@H:57]1[C@@:75]2(O)[CH2:38][CH:142]=[CH:129][C:206](=O)[C@:52]2([CH3:15])[C@@:35]3([H])[CH2:33][C@@H:78](O)[C@:50]45[CH3:88])[CH2:32][C:158]([CH3:20])=[C:126]([CH2:56]O)[C:169](=O)O6', '40 45 H 19.48 -10.30 H 17.30 -11.98 H 16.31 -13.93 H 13.74 -13.93 H 15.00 -12.51 C:28 21.74 -6.33 C:21 17.11 -8.51 C:19 12.42 -12.14 C:18 16.31 -9.98 O 11.18 -11.47 O 22.78 -11.09 O 24.56 -9.46 O 15.00 -9.29 O 12.42 -16.52 C:3 9.91 -15.12 C:2 9.91 -13.62 C:27 23.63 -8.42 C:4 11.18 -15.88 C:16 18.45 -12.14 C:15 17.62 -13.28 C:23 19.93 -7.96 C:11 13.74 -11.43 O 14.99 -16.54 O 20.47 -10.37 C:24 21.30 -7.68 C:1 11.18 -12.86 C:26 21.84 -10.07 C:25 22.26 -8.71 C:20 18.06 -9.60 C:12 15.00 -10.68 C:7 15.00 -15.12 C:6 13.74 -15.88 C:22 19.48 -9.30 C:17 17.62 -10.97 C:14 16.31 -12.86 C:9 13.74 -12.86 C:8 15.00 -13.62 C:10 12.42 -13.62 C:13 16.31 -11.43 C:5 12.42 -15.12 33 1 -2 34 2 -2 35 3 -2 36 4 -2 37 5 -1 6 25 1 29 7 -2 38 8 -1 39 9 -1 10 26 2 11 27 2 12 17 1 30 13 -1 40 14 -2 15 16 2 15 18 1 16 26 1 17 28 1 18 40 1 19 20 1 19 34 1 20 35 1 21 25 1 21 33 1 22 30 1 22 36 1 31 23 -2 32 23 -2 24 27 1 24 33 1 25 28 2 26 38 1 27 28 1 29 33 1 29 34 1 30 39 1 31 32 1 31 37 1 32 40 1 34 39 1 35 37 1 35 39 1 36 37 1 36 38 1 38 40 1', '40 45 H 19.48 -10.30 H 17.30 -11.98 H 16.31 -13.93 H 13.74 -13.93 H 15.00 -12.51 C 21.74 -6.33 C 17.11 -8.51 C 12.42 -12.14 C 16.31 -9.98 O 11.18 -11.47 O 22.78 -11.09 O 24.56 -9.46 O 15.00 -9.29 O 12.42 -16.52 C 9.91 -15.12 C 9.91 -13.62 C 23.63 -8.42 C 11.18 -15.88 C 18.45 -12.14 C 17.62 -13.28 C 19.93 -7.96 C 13.74 -11.43 O 14.99 -16.54 O 20.47 -10.37 C 21.30 -7.68 C 11.18 -12.86 C 21.84 -10.07 C 22.26 -8.71 C 18.06 -9.60 C 15.00 -10.68 C 15.00 -15.12 C 13.74 -15.88 C 19.48 -9.30 C 17.62 -10.97 C 16.31 -12.86 C 13.74 -12.86 C 15.00 -13.62 C 12.42 -13.62 C 16.31 -11.43 C 12.42 -15.12 33 1 -2 34 2 -2 35 3 -2 36 4 -2 37 5 -1 6 25 1 29 7 -2 38 8 -1 39 9 -1 10 26 2 11 27 2 12 17 1 30 13 -1 40 14 -2 15 16 2 15 18 1 16 26 1 17 28 1 18 40 1 19 20 1 19 34 1 20 35 1 21 25 1 21 33 1 22 30 1 22 36 1 31 23 -2 32 23 -2 24 27 1 24 33 1 25 28 2 26 38 1 27 28 1 29 33 1 29 34 1 30 39 1 31 32 1 31 37 1 32 40 1 34 39 1 35 37 1 35 39 1 36 37 1 36 38 1 38 40 1', '40 45 H 19.48 -10.30 H 17.30 -11.98 H 16.31 -13.93 H 13.74 -13.93 H 15.00 -12.51 C:20 21.74 -6.33 C:15 17.11 -8.51 C:15 12.42 -12.14 C:8 16.31 -9.98 O 11.18 -11.47 O 22.78 -11.09 O 24.56 -9.46 O 15.00 -9.29 O 12.42 -16.52 C:142 9.91 -15.12 C:129 9.91 -13.62 C:56 23.63 -8.42 C:38 11.18 -15.88 C:28 18.45 -12.14 C:24 17.62 -13.28 C:32 19.93 -7.96 C:33 13.74 -11.43 O 14.99 -16.54 O 20.47 -10.37 C:158 21.30 -7.68 C:206 11.18 -12.86 C:169 21.84 -10.07 C:126 22.26 -8.71 C:39 18.06 -9.60 C:78 15.00 -10.68 C:57 15.00 -15.12 C:57 13.74 -15.88 C:81 19.48 -9.30 C:55 17.62 -10.97 C:51 16.31 -12.86 C:35 13.74 -12.86 C:37 15.00 -13.62 C:52 12.42 -13.62 C:50 16.31 -11.43 C:75 12.42 -15.12 33 1 -2 34 2 -2 35 3 -2 36 4 -2 37 5 -1 6 25 1 29 7 -2 38 8 -1 39 9 -1 10 26 2 11 27 2 12 17 1 30 13 -1 40 14 -2 15 16 2 15 18 1 16 26 1 17 28 1 18 40 1 19 20 1 19 34 1 20 35 1 21 25 1 21 33 1 22 30 1 22 36 1 31 23 -2 32 23 -2 24 27 1 24 33 1 25 28 2 26 38 1 27 28 1 29 33 1 29 34 1 30 39 1 31 32 1 31 37 1 32 40 1 34 39 1 35 37 1 35 39 1 36 37 1 36 38 1 38 40 1', 'C28H38O7', 486.335, 'M', 'hca09_1315_1a', 5025, '', '', '1', 34, NULL, NULL),
(20095, 'Baimantuoluosides B', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]7([C@@H:20]([CH3:21])[C@@:17]4([H])[CH2:16][CH2:15][C@@:14]5([H])[C@:8]3([H])[C@@H:7]1O[C@@H:6]1[C@@:5]2(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][C@H:12](O)[C@:13]45[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O[C@@H:101]6O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]6O)[C:26](=O)O7', '[H][C@]7([C@@H](C)[C@@]4([H])CC[C@@]5([H])[C@]3([H])[C@@H]1O[C@@H]1[C@@]2(O)CC=CC(=O)[C@]2(C)[C@@]3([H])C[C@H](O)[C@]45C)CC(C)=C(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)O7', '[H][C@:80]7([C@@H:41]([CH3:12])[C@@:44]4([H])[CH2:28][CH2:24][C@@:45]5([H])[C@:37]3([H])[C@@H:57]1O[C@@H:57]1[C@@:75]2(O)[CH2:38][CH:142]=[CH:130][C:206](=O)[C@:52]2([CH3:15])[C@@:30]3([H])[CH2:31][C@H:74](O)[C@:48]45[CH3:13])[CH2:31][C:160]([CH3:21])=[C:124]([CH2:64]O[C@@H:104]6O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]6O)[C:169](=O)O7', '51 57 H 16.75 -10.31 H 14.57 -11.99 H 13.57 -13.94 H 11.00 -13.94 H 12.26 -12.52 C:28 19.01 -6.33 C:21 14.38 -8.52 C:19 9.68 -12.15 C:18 13.57 -9.99 O 8.44 -11.48 O 20.05 -11.10 O 26.00 -12.30 O 12.26 -9.30 O 25.46 -6.25 O 27.30 -8.32 O 22.70 -6.80 O 9.68 -16.53 C:3 7.17 -15.13 C:2 7.17 -13.63 C:106 26.43 -10.97 C:4 8.44 -15.89 C:27 20.90 -8.43 C:16 15.72 -12.15 C:15 14.89 -13.29 C:23 17.20 -7.97 C:11 11.00 -11.44 O 21.83 -9.47 O 24.14 -10.22 O 12.25 -16.55 O 17.74 -10.38 C:24 18.57 -7.68 C:1 8.44 -12.87 C:26 19.11 -10.08 C:25 19.53 -8.72 C:20 15.33 -9.61 C:12 12.26 -10.69 C:103 25.01 -7.57 C:104 25.93 -8.61 C:102 23.63 -7.85 C:105 25.50 -9.94 C:101 23.19 -9.18 C:7 12.26 -15.13 C:6 11.00 -15.89 C:22 16.75 -9.31 C:17 14.89 -10.98 C:14 13.57 -12.87 C:9 11.00 -12.87 C:8 12.26 -13.63 C:10 9.68 -13.63 C:13 13.57 -11.44 C:5 9.68 -15.13 44 1 -2 45 2 -2 46 3 -2 47 4 -2 48 5 -1 6 31 1 35 7 -2 49 8 -1 50 9 -1 10 32 2 11 33 2 12 20 1 36 13 -2 37 14 -1 38 15 -2 39 16 -2 51 17 -2 18 19 2 18 21 1 19 32 1 40 20 -1 21 51 1 22 27 1 22 34 1 23 24 1 23 45 1 24 46 1 25 31 1 25 44 1 26 36 1 26 47 1 41 27 -1 28 40 1 28 41 1 42 29 -2 43 29 -2 30 33 1 30 44 1 31 34 2 32 49 1 33 34 1 35 44 1 35 45 1 36 50 1 37 38 1 37 39 1 38 40 1 39 41 1 42 43 1 42 48 1 43 51 1 45 50 1 46 48 1 46 50 1 47 48 1 47 49 1 49 51 1', '51 57 H 16.75 -10.31 H 14.57 -11.99 H 13.57 -13.94 H 11.00 -13.94 H 12.26 -12.52 C 19.01 -6.33 C 14.38 -8.52 C 9.68 -12.15 C 13.57 -9.99 O 8.44 -11.48 O 20.05 -11.10 O 26.00 -12.30 O 12.26 -9.30 O 25.46 -6.25 O 27.30 -8.32 O 22.70 -6.80 O 9.68 -16.53 C 7.17 -15.13 C 7.17 -13.63 C 26.43 -10.97 C 8.44 -15.89 C 20.90 -8.43 C 15.72 -12.15 C 14.89 -13.29 C 17.20 -7.97 C 11.00 -11.44 O 21.83 -9.47 O 24.14 -10.22 O 12.25 -16.55 O 17.74 -10.38 C 18.57 -7.68 C 8.44 -12.87 C 19.11 -10.08 C 19.53 -8.72 C 15.33 -9.61 C 12.26 -10.69 C 25.01 -7.57 C 25.93 -8.61 C 23.63 -7.85 C 25.50 -9.94 C 23.19 -9.18 C 12.26 -15.13 C 11.00 -15.89 C 16.75 -9.31 C 14.89 -10.98 C 13.57 -12.87 C 11.00 -12.87 C 12.26 -13.63 C 9.68 -13.63 C 13.57 -11.44 C 9.68 -15.13 44 1 -2 45 2 -2 46 3 -2 47 4 -2 48 5 -1 6 31 1 35 7 -2 49 8 -1 50 9 -1 10 32 2 11 33 2 12 20 1 36 13 -2 37 14 -1 38 15 -2 39 16 -2 51 17 -2 18 19 2 18 21 1 19 32 1 40 20 -1 21 51 1 22 27 1 22 34 1 23 24 1 23 45 1 24 46 1 25 31 1 25 44 1 26 36 1 26 47 1 41 27 -1 28 40 1 28 41 1 42 29 -2 43 29 -2 30 33 1 30 44 1 31 34 2 32 49 1 33 34 1 35 44 1 35 45 1 36 50 1 37 38 1 37 39 1 38 40 1 39 41 1 42 43 1 42 48 1 43 51 1 45 50 1 46 48 1 46 50 1 47 48 1 47 49 1 49 51 1', '51 57 H 16.75 -10.31 H 14.57 -11.99 H 13.57 -13.94 H 11.00 -13.94 H 12.26 -12.52 C:21 19.01 -6.33 C:12 14.38 -8.52 C:15 9.68 -12.15 C:13 13.57 -9.99 O 8.44 -11.48 O 20.05 -11.10 O 26.00 -12.30 O 12.26 -9.30 O 25.46 -6.25 O 27.30 -8.32 O 22.70 -6.80 O 9.68 -16.53 C:142 7.17 -15.13 C:130 7.17 -13.63 C:63 26.43 -10.97 C:38 8.44 -15.89 C:64 20.90 -8.43 C:28 15.72 -12.15 C:24 14.89 -13.29 C:31 17.20 -7.97 C:31 11.00 -11.44 O 21.83 -9.47 O 24.14 -10.22 O 12.25 -16.55 O 17.74 -10.38 C:160 18.57 -7.68 C:206 8.44 -12.87 C:169 19.11 -10.08 C:124 19.53 -8.72 C:41 15.33 -9.61 C:74 12.26 -10.69 C:78 25.01 -7.57 C:72 25.93 -8.61 C:75 23.63 -7.85 C:78 25.50 -9.94 C:104 23.19 -9.18 C:57 12.26 -15.13 C:57 11.00 -15.89 C:80 16.75 -9.31 C:44 14.89 -10.98 C:45 13.57 -12.87 C:30 11.00 -12.87 C:37 12.26 -13.63 C:52 9.68 -13.63 C:48 13.57 -11.44 C:75 9.68 -15.13 44 1 -2 45 2 -2 46 3 -2 47 4 -2 48 5 -1 6 31 1 35 7 -2 49 8 -1 50 9 -1 10 32 2 11 33 2 12 20 1 36 13 -2 37 14 -1 38 15 -2 39 16 -2 51 17 -2 18 19 2 18 21 1 19 32 1 40 20 -1 21 51 1 22 27 1 22 34 1 23 24 1 23 45 1 24 46 1 25 31 1 25 44 1 26 36 1 26 47 1 41 27 -1 28 40 1 28 41 1 42 29 -2 43 29 -2 30 33 1 30 44 1 31 34 2 32 49 1 33 34 1 35 44 1 35 45 1 36 50 1 37 38 1 37 39 1 38 40 1 39 41 1 42 43 1 42 48 1 43 51 1 45 50 1 46 48 1 46 50 1 47 48 1 47 49 1 49 51 1', 'C34H48O12', 648.396, 'M', 'hca09_1315_2', 5025, '', '', '1', 34, NULL, NULL),
(20096, 'Baimantuoluosides B', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@@H:20]([CH3:21])[C@@:17]4([H])[CH2:16][CH2:15][C@@:14]5([H])[C@:8]3([H])[C@@H:7]1O[C@@H:6]1[C@@:5]2(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][C@H:12](O)[C@:13]45[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O)[C:26](=O)O6', '[H][C@]6([C@@H](C)[C@@]4([H])CC[C@@]5([H])[C@]3([H])[C@@H]1O[C@@H]1[C@@]2(O)CC=CC(=O)[C@]2(C)[C@@]3([H])C[C@H](O)[C@]45C)CC(C)=C(CO)C(=O)O6', '[H][C@:80]6([C@@H:41]([CH3:12])[C@@:44]4([H])[CH2:28][CH2:24][C@@:45]5([H])[C@:37]3([H])[C@@H:57]1O[C@@H:57]1[C@@:75]2(O)[CH2:38][CH:142]=[CH:130][C:206](=O)[C@:52]2([CH3:15])[C@@:30]3([H])[CH2:31][C@H:74](O)[C@:48]45[CH3:13])[CH2:31][C:158]([CH3:20])=[C:126]([CH2:56]O)[C:169](=O)O6', '40 45 H 19.48 -10.30 H 17.30 -11.98 H 16.30 -13.93 H 13.73 -13.93 H 14.99 -12.51 C:28 21.74 -6.33 C:21 17.11 -8.51 C:19 12.41 -12.14 C:18 16.30 -9.98 O 11.17 -11.47 O 22.78 -11.09 O 24.56 -9.46 O 14.99 -9.29 O 12.41 -16.52 C:3 9.91 -15.12 C:2 9.91 -13.62 C:27 23.63 -8.42 C:4 11.17 -15.88 C:16 18.45 -12.14 C:15 17.62 -13.28 C:23 19.93 -7.96 C:11 13.73 -11.43 O 14.98 -16.54 O 20.47 -10.37 C:24 21.30 -7.68 C:1 11.17 -12.86 C:26 21.84 -10.07 C:25 22.26 -8.71 C:20 18.06 -9.60 C:12 14.99 -10.68 C:7 14.99 -15.12 C:6 13.73 -15.88 C:22 19.48 -9.30 C:17 17.62 -10.97 C:14 16.30 -12.86 C:9 13.73 -12.86 C:8 14.99 -13.62 C:10 12.41 -13.62 C:13 16.30 -11.43 C:5 12.41 -15.12 33 1 -2 34 2 -2 35 3 -2 36 4 -2 37 5 -1 6 25 1 29 7 -2 38 8 -1 39 9 -1 10 26 2 11 27 2 12 17 1 30 13 -2 40 14 -2 15 16 2 15 18 1 16 26 1 17 28 1 18 40 1 19 20 1 19 34 1 20 35 1 21 25 1 21 33 1 22 30 1 22 36 1 31 23 -2 32 23 -2 24 27 1 24 33 1 25 28 2 26 38 1 27 28 1 29 33 1 29 34 1 30 39 1 31 32 1 31 37 1 32 40 1 34 39 1 35 37 1 35 39 1 36 37 1 36 38 1 38 40 1', '40 45 H 19.48 -10.30 H 17.30 -11.98 H 16.30 -13.93 H 13.73 -13.93 H 14.99 -12.51 C 21.74 -6.33 C 17.11 -8.51 C 12.41 -12.14 C 16.30 -9.98 O 11.17 -11.47 O 22.78 -11.09 O 24.56 -9.46 O 14.99 -9.29 O 12.41 -16.52 C 9.91 -15.12 C 9.91 -13.62 C 23.63 -8.42 C 11.17 -15.88 C 18.45 -12.14 C 17.62 -13.28 C 19.93 -7.96 C 13.73 -11.43 O 14.98 -16.54 O 20.47 -10.37 C 21.30 -7.68 C 11.17 -12.86 C 21.84 -10.07 C 22.26 -8.71 C 18.06 -9.60 C 14.99 -10.68 C 14.99 -15.12 C 13.73 -15.88 C 19.48 -9.30 C 17.62 -10.97 C 16.30 -12.86 C 13.73 -12.86 C 14.99 -13.62 C 12.41 -13.62 C 16.30 -11.43 C 12.41 -15.12 33 1 -2 34 2 -2 35 3 -2 36 4 -2 37 5 -1 6 25 1 29 7 -2 38 8 -1 39 9 -1 10 26 2 11 27 2 12 17 1 30 13 -2 40 14 -2 15 16 2 15 18 1 16 26 1 17 28 1 18 40 1 19 20 1 19 34 1 20 35 1 21 25 1 21 33 1 22 30 1 22 36 1 31 23 -2 32 23 -2 24 27 1 24 33 1 25 28 2 26 38 1 27 28 1 29 33 1 29 34 1 30 39 1 31 32 1 31 37 1 32 40 1 34 39 1 35 37 1 35 39 1 36 37 1 36 38 1 38 40 1', '40 45 H 19.48 -10.30 H 17.30 -11.98 H 16.30 -13.93 H 13.73 -13.93 H 14.99 -12.51 C:20 21.74 -6.33 C:12 17.11 -8.51 C:15 12.41 -12.14 C:13 16.30 -9.98 O 11.17 -11.47 O 22.78 -11.09 O 24.56 -9.46 O 14.99 -9.29 O 12.41 -16.52 C:142 9.91 -15.12 C:130 9.91 -13.62 C:56 23.63 -8.42 C:38 11.17 -15.88 C:28 18.45 -12.14 C:24 17.62 -13.28 C:31 19.93 -7.96 C:31 13.73 -11.43 O 14.98 -16.54 O 20.47 -10.37 C:158 21.30 -7.68 C:206 11.17 -12.86 C:169 21.84 -10.07 C:126 22.26 -8.71 C:41 18.06 -9.60 C:74 14.99 -10.68 C:57 14.99 -15.12 C:57 13.73 -15.88 C:80 19.48 -9.30 C:44 17.62 -10.97 C:45 16.30 -12.86 C:30 13.73 -12.86 C:37 14.99 -13.62 C:52 12.41 -13.62 C:48 16.30 -11.43 C:75 12.41 -15.12 33 1 -2 34 2 -2 35 3 -2 36 4 -2 37 5 -1 6 25 1 29 7 -2 38 8 -1 39 9 -1 10 26 2 11 27 2 12 17 1 30 13 -2 40 14 -2 15 16 2 15 18 1 16 26 1 17 28 1 18 40 1 19 20 1 19 34 1 20 35 1 21 25 1 21 33 1 22 30 1 22 36 1 31 23 -2 32 23 -2 24 27 1 24 33 1 25 28 2 26 38 1 27 28 1 29 33 1 29 34 1 30 39 1 31 32 1 31 37 1 32 40 1 34 39 1 35 37 1 35 39 1 36 37 1 36 38 1 38 40 1', 'C28H38O7', 486.335, 'M', 'hca09_1315_2a', 5025, '', '', '1', 34, NULL, NULL),
(20097, 'Baimantuoluosides C', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]7([C@@H:20]([CH3:21])[C@@:17]1([H])[CH2:16][CH2:15][C@:14]2([H])[C@:13]1([CH3:18])[CH2:12][CH2:11][C@@:9]4([H])[C@@:8]2([H])[C@@H:7]3O[C@@H:6]3[C@@:5]5(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]45[CH3:19])[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O[C@@H:101]6O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]6O)[C:26](=O)O7', '[H][C@]7([C@@H](C)[C@@]1([H])CC[C@]2([H])[C@]1(C)CC[C@@]4([H])[C@@]2([H])[C@@H]3O[C@@H]3[C@@]5(O)CC=CC(=O)[C@]45C)CC(C)=C(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)O7', '[H][C@:80]7([C@@H:41]([CH3:15])[C@@:53]1([H])[CH2:28][CH2:25][C@:53]2([H])[C@:45]1([CH3:12])[CH2:41][CH2:23][C@@:37]4([H])[C@@:37]2([H])[C@@H:57]3O[C@@H:57]3[C@@:75]5(O)[CH2:38][CH:142]=[CH:130][C:206](=O)[C@:52]45[CH3:14])[CH2:31][C:160]([CH3:21])=[C:124]([CH2:64]O[C@@H:104]6O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]6O)[C:169](=O)O7', '50 56 H 16.74 -10.31 H 14.56 -11.99 H 13.57 -13.94 H 11.00 -13.94 H 12.26 -12.52 C:28 19.00 -6.33 C:21 14.37 -8.52 C:18 13.57 -9.99 C:19 9.68 -12.15 O 8.44 -11.48 O 20.04 -11.10 O 25.99 -12.30 O 25.45 -6.25 O 27.29 -8.32 O 22.69 -6.80 O 9.68 -16.53 C:3 7.17 -15.13 C:2 7.17 -13.63 C:106 26.42 -10.97 C:4 8.44 -15.89 C:27 20.89 -8.43 C:16 15.71 -12.15 C:15 14.88 -13.29 C:11 11.00 -11.44 C:12 12.26 -10.69 C:23 17.19 -7.97 O 21.82 -9.47 O 24.13 -10.22 O 12.25 -16.55 O 17.73 -10.38 C:24 18.56 -7.68 C:1 8.44 -12.87 C:26 19.10 -10.08 C:25 19.52 -8.72 C:20 15.32 -9.61 C:103 25.00 -7.57 C:104 25.92 -8.61 C:102 23.62 -7.85 C:105 25.49 -9.94 C:101 23.18 -9.18 C:7 12.26 -15.13 C:6 11.00 -15.89 C:22 16.74 -9.31 C:17 14.88 -10.98 C:14 13.57 -12.87 C:9 11.00 -12.87 C:13 13.57 -11.44 C:8 12.25 -13.63 C:10 9.68 -13.63 C:5 9.68 -15.13 43 1 -2 44 2 -2 45 3 -2 46 4 -2 48 5 -1 6 31 1 35 7 -2 47 8 -1 49 9 -1 10 32 2 11 33 2 12 19 1 36 13 -1 37 14 -2 38 15 -2 50 16 -2 17 18 2 17 20 1 18 32 1 39 19 -1 20 50 1 21 27 1 21 34 1 22 23 1 22 44 1 23 45 1 24 25 1 24 46 1 25 47 1 26 31 1 26 43 1 40 27 -1 28 39 1 28 40 1 41 29 -2 42 29 -2 30 33 1 30 43 1 31 34 2 32 49 1 33 34 1 35 43 1 35 44 1 36 37 1 36 38 1 37 39 1 38 40 1 41 42 1 41 48 1 42 50 1 44 47 1 45 47 1 45 48 1 46 48 1 46 49 1 49 50 1', '50 56 H 16.74 -10.31 H 14.56 -11.99 H 13.57 -13.94 H 11.00 -13.94 H 12.26 -12.52 C 19.00 -6.33 C 14.37 -8.52 C 13.57 -9.99 C 9.68 -12.15 O 8.44 -11.48 O 20.04 -11.10 O 25.99 -12.30 O 25.45 -6.25 O 27.29 -8.32 O 22.69 -6.80 O 9.68 -16.53 C 7.17 -15.13 C 7.17 -13.63 C 26.42 -10.97 C 8.44 -15.89 C 20.89 -8.43 C 15.71 -12.15 C 14.88 -13.29 C 11.00 -11.44 C 12.26 -10.69 C 17.19 -7.97 O 21.82 -9.47 O 24.13 -10.22 O 12.25 -16.55 O 17.73 -10.38 C 18.56 -7.68 C 8.44 -12.87 C 19.10 -10.08 C 19.52 -8.72 C 15.32 -9.61 C 25.00 -7.57 C 25.92 -8.61 C 23.62 -7.85 C 25.49 -9.94 C 23.18 -9.18 C 12.26 -15.13 C 11.00 -15.89 C 16.74 -9.31 C 14.88 -10.98 C 13.57 -12.87 C 11.00 -12.87 C 13.57 -11.44 C 12.25 -13.63 C 9.68 -13.63 C 9.68 -15.13 43 1 -2 44 2 -2 45 3 -2 46 4 -2 48 5 -1 6 31 1 35 7 -2 47 8 -1 49 9 -1 10 32 2 11 33 2 12 19 1 36 13 -1 37 14 -2 38 15 -2 50 16 -2 17 18 2 17 20 1 18 32 1 39 19 -1 20 50 1 21 27 1 21 34 1 22 23 1 22 44 1 23 45 1 24 25 1 24 46 1 25 47 1 26 31 1 26 43 1 40 27 -1 28 39 1 28 40 1 41 29 -2 42 29 -2 30 33 1 30 43 1 31 34 2 32 49 1 33 34 1 35 43 1 35 44 1 36 37 1 36 38 1 37 39 1 38 40 1 41 42 1 41 48 1 42 50 1 44 47 1 45 47 1 45 48 1 46 48 1 46 49 1 49 50 1', '50 56 H 16.74 -10.31 H 14.56 -11.99 H 13.57 -13.94 H 11.00 -13.94 H 12.26 -12.52 C:21 19.00 -6.33 C:15 14.37 -8.52 C:12 13.57 -9.99 C:14 9.68 -12.15 O 8.44 -11.48 O 20.04 -11.10 O 25.99 -12.30 O 25.45 -6.25 O 27.29 -8.32 O 22.69 -6.80 O 9.68 -16.53 C:142 7.17 -15.13 C:130 7.17 -13.63 C:63 26.42 -10.97 C:38 8.44 -15.89 C:64 20.89 -8.43 C:28 15.71 -12.15 C:25 14.88 -13.29 C:23 11.00 -11.44 C:41 12.26 -10.69 C:31 17.19 -7.97 O 21.82 -9.47 O 24.13 -10.22 O 12.25 -16.55 O 17.73 -10.38 C:160 18.56 -7.68 C:206 8.44 -12.87 C:169 19.10 -10.08 C:124 19.52 -8.72 C:41 15.32 -9.61 C:78 25.00 -7.57 C:72 25.92 -8.61 C:75 23.62 -7.85 C:78 25.49 -9.94 C:104 23.18 -9.18 C:57 12.26 -15.13 C:57 11.00 -15.89 C:80 16.74 -9.31 C:53 14.88 -10.98 C:53 13.57 -12.87 C:37 11.00 -12.87 C:45 13.57 -11.44 C:37 12.25 -13.63 C:52 9.68 -13.63 C:75 9.68 -15.13 43 1 -2 44 2 -2 45 3 -2 46 4 -2 48 5 -1 6 31 1 35 7 -2 47 8 -1 49 9 -1 10 32 2 11 33 2 12 19 1 36 13 -1 37 14 -2 38 15 -2 50 16 -2 17 18 2 17 20 1 18 32 1 39 19 -1 20 50 1 21 27 1 21 34 1 22 23 1 22 44 1 23 45 1 24 25 1 24 46 1 25 47 1 26 31 1 26 43 1 40 27 -1 28 39 1 28 40 1 41 29 -2 42 29 -2 30 33 1 30 43 1 31 34 2 32 49 1 33 34 1 35 43 1 35 44 1 36 37 1 36 38 1 37 39 1 38 40 1 41 42 1 41 48 1 42 50 1 44 47 1 45 47 1 45 48 1 46 48 1 46 49 1 49 50 1', 'C34H48O11', 632.397, 'M', 'hca09_1315_3', 5025, '', '', '1', 34, 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
(20098, 'Baimantuoluosides C', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@@H:20]([CH3:21])[C@@:17]1([H])[CH2:16][CH2:15][C@:14]2([H])[C@:13]1([CH3:18])[CH2:12][CH2:11][C@@:9]4([H])[C@@:8]2([H])[C@@H:7]3O[C@@H:6]3[C@@:5]5(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]45[CH3:19])[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O)[C:26](=O)O6', '[H][C@]6([C@@H](C)[C@@]1([H])CC[C@]2([H])[C@]1(C)CC[C@@]4([H])[C@@]2([H])[C@@H]3O[C@@H]3[C@@]5(O)CC=CC(=O)[C@]45C)CC(C)=C(CO)C(=O)O6', '[H][C@:78]6([C@@H:39]([CH3:14])[C@@:52]1([H])[CH2:27][CH2:24][C@:52]2([H])[C@:43]1([CH3:12])[CH2:40][CH2:23][C@@:36]4([H])[C@@:37]2([H])[C@@H:56]3O[C@@H:57]3[C@@:74]5(O)[CH2:38][CH:141]=[CH:129][C:204](=O)[C@:52]45[CH3:15])[CH2:30][C:154]([CH3:20])=[C:127]([CH2:56]O)[C:166](=O)O6', '39 44 H 19.48 -10.31 H 17.30 -11.99 H 16.31 -13.93 H 13.74 -13.93 H 14.99 -12.52 C:28 21.74 -6.33 C:21 17.11 -8.52 C:18 16.31 -9.99 C:19 12.42 -12.15 O 11.18 -11.48 O 22.78 -11.10 O 24.56 -9.47 O 12.42 -16.52 C:3 9.91 -15.12 C:2 9.91 -13.62 C:27 23.63 -8.43 C:4 11.18 -15.88 C:16 18.45 -12.15 C:15 17.62 -13.28 C:11 13.74 -11.44 C:12 14.99 -10.69 C:23 19.93 -7.97 O 14.99 -16.54 O 20.47 -10.38 C:24 21.30 -7.68 C:1 11.18 -12.87 C:26 21.84 -10.08 C:25 22.26 -8.72 C:20 18.06 -9.61 C:7 14.99 -15.12 C:6 13.74 -15.88 C:22 19.48 -9.31 C:17 17.62 -10.98 C:14 16.31 -12.87 C:9 13.74 -12.87 C:13 16.31 -11.44 C:8 14.99 -13.62 C:10 12.42 -13.62 C:5 12.42 -15.12 32 1 -2 33 2 -2 34 3 -2 35 4 -2 37 5 -1 6 25 1 29 7 -2 36 8 -1 38 9 -1 10 26 2 11 27 2 12 16 1 39 13 -2 14 15 2 14 17 1 15 26 1 16 28 1 17 39 1 18 19 1 18 33 1 19 34 1 20 21 1 20 35 1 21 36 1 22 25 1 22 32 1 30 23 -2 31 23 -2 24 27 1 24 32 1 25 28 2 26 38 1 27 28 1 29 32 1 29 33 1 30 31 1 30 37 1 31 39 1 33 36 1 34 36 1 34 37 1 35 37 1 35 38 1 38 39 1', '39 44 H 19.48 -10.31 H 17.30 -11.99 H 16.31 -13.93 H 13.74 -13.93 H 14.99 -12.52 C 21.74 -6.33 C 17.11 -8.52 C 16.31 -9.99 C 12.42 -12.15 O 11.18 -11.48 O 22.78 -11.10 O 24.56 -9.47 O 12.42 -16.52 C 9.91 -15.12 C 9.91 -13.62 C 23.63 -8.43 C 11.18 -15.88 C 18.45 -12.15 C 17.62 -13.28 C 13.74 -11.44 C 14.99 -10.69 C 19.93 -7.97 O 14.99 -16.54 O 20.47 -10.38 C 21.30 -7.68 C 11.18 -12.87 C 21.84 -10.08 C 22.26 -8.72 C 18.06 -9.61 C 14.99 -15.12 C 13.74 -15.88 C 19.48 -9.31 C 17.62 -10.98 C 16.31 -12.87 C 13.74 -12.87 C 16.31 -11.44 C 14.99 -13.62 C 12.42 -13.62 C 12.42 -15.12 32 1 -2 33 2 -2 34 3 -2 35 4 -2 37 5 -1 6 25 1 29 7 -2 36 8 -1 38 9 -1 10 26 2 11 27 2 12 16 1 39 13 -2 14 15 2 14 17 1 15 26 1 16 28 1 17 39 1 18 19 1 18 33 1 19 34 1 20 21 1 20 35 1 21 36 1 22 25 1 22 32 1 30 23 -2 31 23 -2 24 27 1 24 32 1 25 28 2 26 38 1 27 28 1 29 32 1 29 33 1 30 31 1 30 37 1 31 39 1 33 36 1 34 36 1 34 37 1 35 37 1 35 38 1 38 39 1', '39 44 H 19.48 -10.31 H 17.30 -11.99 H 16.31 -13.93 H 13.74 -13.93 H 14.99 -12.52 C:20 21.74 -6.33 C:14 17.11 -8.52 C:12 16.31 -9.99 C:15 12.42 -12.15 O 11.18 -11.48 O 22.78 -11.10 O 24.56 -9.47 O 12.42 -16.52 C:141 9.91 -15.12 C:129 9.91 -13.62 C:56 23.63 -8.43 C:38 11.18 -15.88 C:27 18.45 -12.15 C:24 17.62 -13.28 C:23 13.74 -11.44 C:40 14.99 -10.69 C:30 19.93 -7.97 O 14.99 -16.54 O 20.47 -10.38 C:154 21.30 -7.68 C:204 11.18 -12.87 C:166 21.84 -10.08 C:127 22.26 -8.72 C:39 18.06 -9.61 C:56 14.99 -15.12 C:57 13.74 -15.88 C:78 19.48 -9.31 C:52 17.62 -10.98 C:52 16.31 -12.87 C:36 13.74 -12.87 C:43 16.31 -11.44 C:37 14.99 -13.62 C:52 12.42 -13.62 C:74 12.42 -15.12 32 1 -2 33 2 -2 34 3 -2 35 4 -2 37 5 -1 6 25 1 29 7 -2 36 8 -1 38 9 -1 10 26 2 11 27 2 12 16 1 39 13 -2 14 15 2 14 17 1 15 26 1 16 28 1 17 39 1 18 19 1 18 33 1 19 34 1 20 21 1 20 35 1 21 36 1 22 25 1 22 32 1 30 23 -2 31 23 -2 24 27 1 24 32 1 25 28 2 26 38 1 27 28 1 29 32 1 29 33 1 30 31 1 30 37 1 31 39 1 33 36 1 34 36 1 34 37 1 35 37 1 35 38 1 38 39 1', 'C28H38O6', 470.336, 'P', 'hca09_1315_3', 5025, '', '', '1', 34, NULL, NULL),
(20099, 'Ajugin C', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@:20]([CH3:21])(O)[C@@:17]3([H])[CH2:16][CH2:15][C@@:14]4(O)[C@:8]2([H])[CH2:7][CH:6]=[C:5]1[C@@H:4](O)[CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O)[C:26](=O)O5', '[H][C@]5([C@](C)(O)[C@@]3([H])CC[C@@]4(O)[C@]2([H])CC=C1[C@@H](O)C=CC(=O)[C@]1(C)[C@@]2([H])CC[C@]34C)CC(C)=C(CO)C(=O)O5', '[H][C@:82]5([C@:75]([CH3:21])(O)[C@@:9999]3([H])[CH2:32][CH2:32][C@@:85]4(O)[C@:35]2([H])[CH2:32][CH:126]=[C:130]1[C@@H:68](O)[CH:143]=[CH:131][C:202](=O)[C@:51]1([CH3:23])[C@@:36]2([H])[CH2:22][CH2:25][C@:50]34[CH3:18])[CH2:32][C:154]([CH3:20])=[C:125]([CH2:56]O)[C:167](=O)O5', '39 43 H 19.47 -9.92 H 15.02 -12.10 H 17.32 -11.58 H 13.77 -13.52 C:28 21.72 -5.96 C:21 17.76 -7.85 C:19 12.45 -11.73 C:18 16.33 -9.59 O 11.18 -11.07 O 22.74 -10.70 O 24.51 -9.07 O 11.21 -16.84 O 16.74 -8.59 O 16.37 -13.84 C:2 9.97 -13.21 C:6 13.77 -15.46 C:3 9.97 -14.71 C:27 23.59 -8.04 C:7 15.02 -14.71 C:11 13.77 -11.04 C:16 18.47 -11.73 C:12 15.02 -10.30 C:15 17.63 -12.87 C:23 19.91 -7.58 O 20.45 -9.99 C:24 21.28 -7.29 C:1 11.21 -12.46 C:26 21.81 -9.68 C:25 22.23 -8.33 C:5 12.45 -14.71 C:4 11.21 -15.46 C:22 19.47 -8.91 C:20 18.07 -9.21 C:8 15.02 -13.21 C:17 17.63 -10.59 C:9 13.77 -12.46 C:10 12.45 -13.21 C:13 16.33 -11.04 C:14 16.33 -12.46 32 1 -2 34 2 -1 35 3 -2 36 4 -2 5 26 1 33 6 -2 37 7 -1 38 8 -1 9 27 2 10 28 2 11 18 1 31 12 -1 33 13 -1 39 14 -2 15 17 2 15 27 1 16 19 1 16 30 2 17 31 1 18 29 1 19 34 1 20 22 1 20 36 1 21 23 1 21 35 1 22 38 1 23 39 1 24 26 1 24 32 1 25 28 1 25 32 1 26 29 2 27 37 1 28 29 1 30 31 1 30 37 1 32 33 1 33 35 1 34 36 1 34 39 1 35 38 1 36 37 1 38 39 1', '39 43 H 19.47 -9.92 H 15.02 -12.10 H 17.32 -11.58 H 13.77 -13.52 C 21.72 -5.96 C 17.76 -7.85 C 12.45 -11.73 C 16.33 -9.59 O 11.18 -11.07 O 22.74 -10.70 O 24.51 -9.07 O 11.21 -16.84 O 16.74 -8.59 O 16.37 -13.84 C 9.97 -13.21 C 13.77 -15.46 C 9.97 -14.71 C 23.59 -8.04 C 15.02 -14.71 C 13.77 -11.04 C 18.47 -11.73 C 15.02 -10.30 C 17.63 -12.87 C 19.91 -7.58 O 20.45 -9.99 C 21.28 -7.29 C 11.21 -12.46 C 21.81 -9.68 C 22.23 -8.33 C 12.45 -14.71 C 11.21 -15.46 C 19.47 -8.91 C 18.07 -9.21 C 15.02 -13.21 C 17.63 -10.59 C 13.77 -12.46 C 12.45 -13.21 C 16.33 -11.04 C 16.33 -12.46 32 1 -2 34 2 -1 35 3 -2 36 4 -2 5 26 1 33 6 -2 37 7 -1 38 8 -1 9 27 2 10 28 2 11 18 1 31 12 -1 33 13 -1 39 14 -2 15 17 2 15 27 1 16 19 1 16 30 2 17 31 1 18 29 1 19 34 1 20 22 1 20 36 1 21 23 1 21 35 1 22 38 1 23 39 1 24 26 1 24 32 1 25 28 1 25 32 1 26 29 2 27 37 1 28 29 1 30 31 1 30 37 1 32 33 1 33 35 1 34 36 1 34 39 1 35 38 1 36 37 1 38 39 1', '39 43 H 19.47 -9.92 H 15.02 -12.10 H 17.32 -11.58 H 13.77 -13.52 C:20 21.72 -5.96 C:21 17.76 -7.85 C:23 12.45 -11.73 C:18 16.33 -9.59 O 11.18 -11.07 O 22.74 -10.70 O 24.51 -9.07 O 11.21 -16.84 O 16.74 -8.59 O 16.37 -13.84 C:131 9.97 -13.21 C:126 13.77 -15.46 C:143 9.97 -14.71 C:56 23.59 -8.04 C:32 15.02 -14.71 C:22 13.77 -11.04 C:32 18.47 -11.73 C:25 15.02 -10.30 C:32 17.63 -12.87 C:32 19.91 -7.58 O 20.45 -9.99 C:154 21.28 -7.29 C:202 11.21 -12.46 C:167 21.81 -9.68 C:125 22.23 -8.33 C:130 12.45 -14.71 C:68 11.21 -15.46 C:82 19.47 -8.91 C:75 18.07 -9.21 C:35 15.02 -13.21 C 17.63 -10.59 C:36 13.77 -12.46 C:51 12.45 -13.21 C:50 16.33 -11.04 C:85 16.33 -12.46 32 1 -2 34 2 -1 35 3 -2 36 4 -2 5 26 1 33 6 -2 37 7 -1 38 8 -1 9 27 2 10 28 2 11 18 1 31 12 -1 33 13 -1 39 14 -2 15 17 2 15 27 1 16 19 1 16 30 2 17 31 1 18 29 1 19 34 1 20 22 1 20 36 1 21 23 1 21 35 1 22 38 1 23 39 1 24 26 1 24 32 1 25 28 1 25 32 1 26 29 2 27 37 1 28 29 1 30 31 1 30 37 1 32 33 1 33 35 1 34 36 1 34 39 1 35 38 1 36 37 1 38 39 1', 'C28H38O7', 486.327, 'C+M', 'hca99_1423_1', 5026, '', '', '1', 34, NULL, NULL),
(20100, 'Ajugin D', '(20R,22R)-8b,14a,17b,20,27-Pentahydroxy-1-oxowitha-5,24-dienolideà(20R,22R)-8b,14a,17b,20,27-Pentahydroxy-1-oxoergosta-5,24-dieno-26,22-lactone', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@:20]([CH3:21])(O)[C@:17]1(O)[CH2:16][CH2:15][C@:14]4(O)[C@:13]1([CH3:18])[CH2:12][CH2:11][C@:9]3([H])[C@@:10]2([CH3:19])[C:1](=O)[CH2:2][CH2:3][CH2:4][C:5]2=[CH:6][CH2:7][C@:8]34O)[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O)[C:26](=O)O5', '[H][C@]5([C@](C)(O)[C@]1(O)CC[C@]4(O)[C@]1(C)CC[C@]3([H])[C@@]2(C)C(=O)CCCC2=CC[C@]34O)CC(C)=C(CO)C(=O)O5', '[H][C@:83]5([C@:79]([CH3:21])(O)[C@:87]1(O)[CH2:37][CH2:33][C@:83]4(O)[C@:54]1([CH3:16])[CH2:37][CH2:22][C@:40]3([H])[C@@:51]2([CH3:19])[C:218](=O)[CH2:39][CH2:27][CH2:32][C:142]2=[CH:124][CH2:32][C@:79]34O)[CH2:31][C:157]([CH3:20])=[C:126]([CH2:56]O)[C:168](=O)O5', '38 42 H 19.44 -10.64 H 13.80 -14.20 C:28 21.66 -6.73 C:21 17.75 -8.60 C:18 16.33 -10.32 C:19 12.50 -12.43 O 11.24 -11.78 O 22.67 -11.42 O 24.42 -9.80 O 16.74 -9.33 O 17.19 -12.63 O 15.04 -12.51 O 16.37 -14.52 C:6 13.80 -16.12 C:27 23.51 -8.79 C:3 10.04 -15.38 C:2 10.04 -13.90 C:4 11.27 -16.12 C:7 15.04 -15.38 C:11 13.80 -11.75 C:12 15.04 -11.02 C:16 18.45 -12.43 C:15 17.62 -13.56 C:23 19.87 -8.33 O 20.40 -10.71 C:24 21.23 -8.04 C:1 11.27 -13.16 C:26 21.75 -10.41 C:5 12.50 -15.38 C:25 22.16 -9.07 C:22 19.44 -9.65 C:20 18.05 -9.94 C:9 13.80 -13.16 C:13 16.33 -11.75 C:10 12.50 -13.90 C:17 17.62 -11.31 C:8 15.04 -13.90 C:14 16.33 -13.16 31 1 -2 33 2 -2 3 26 1 32 4 -2 34 5 -1 35 6 -1 7 27 2 8 28 2 9 15 1 32 10 -1 36 11 -1 37 12 -1 38 13 -2 14 19 1 14 29 2 15 30 1 16 17 1 16 18 1 17 27 1 18 29 1 19 37 1 20 21 1 20 33 1 21 34 1 22 23 1 22 36 1 23 38 1 24 26 1 24 31 1 25 28 1 25 31 1 26 30 2 27 35 1 28 30 1 29 35 1 31 32 1 32 36 1 33 35 1 33 37 1 34 36 1 34 38 1 37 38 1', '38 42 H 19.44 -10.64 H 13.80 -14.20 C 21.66 -6.73 C 17.75 -8.60 C 16.33 -10.32 C 12.50 -12.43 O 11.24 -11.78 O 22.67 -11.42 O 24.42 -9.80 O 16.74 -9.33 O 17.19 -12.63 O 15.04 -12.51 O 16.37 -14.52 C 13.80 -16.12 C 23.51 -8.79 C 10.04 -15.38 C 10.04 -13.90 C 11.27 -16.12 C 15.04 -15.38 C 13.80 -11.75 C 15.04 -11.02 C 18.45 -12.43 C 17.62 -13.56 C 19.87 -8.33 O 20.40 -10.71 C 21.23 -8.04 C 11.27 -13.16 C 21.75 -10.41 C 12.50 -15.38 C 22.16 -9.07 C 19.44 -9.65 C 18.05 -9.94 C 13.80 -13.16 C 16.33 -11.75 C 12.50 -13.90 C 17.62 -11.31 C 15.04 -13.90 C 16.33 -13.16 31 1 -2 33 2 -2 3 26 1 32 4 -2 34 5 -1 35 6 -1 7 27 2 8 28 2 9 15 1 32 10 -1 36 11 -1 37 12 -1 38 13 -2 14 19 1 14 29 2 15 30 1 16 17 1 16 18 1 17 27 1 18 29 1 19 37 1 20 21 1 20 33 1 21 34 1 22 23 1 22 36 1 23 38 1 24 26 1 24 31 1 25 28 1 25 31 1 26 30 2 27 35 1 28 30 1 29 35 1 31 32 1 32 36 1 33 35 1 33 37 1 34 36 1 34 38 1 37 38 1', '38 42 H 19.44 -10.64 H 13.80 -14.20 C:20 21.66 -6.73 C:21 17.75 -8.60 C:16 16.33 -10.32 C:19 12.50 -12.43 O 11.24 -11.78 O 22.67 -11.42 O 24.42 -9.80 O 16.74 -9.33 O 17.19 -12.63 O 15.04 -12.51 O 16.37 -14.52 C:124 13.80 -16.12 C:56 23.51 -8.79 C:27 10.04 -15.38 C:39 10.04 -13.90 C:32 11.27 -16.12 C:32 15.04 -15.38 C:22 13.80 -11.75 C:37 15.04 -11.02 C:37 18.45 -12.43 C:33 17.62 -13.56 C:31 19.87 -8.33 O 20.40 -10.71 C:157 21.23 -8.04 C:218 11.27 -13.16 C:168 21.75 -10.41 C:142 12.50 -15.38 C:126 22.16 -9.07 C:83 19.44 -9.65 C:79 18.05 -9.94 C:40 13.80 -13.16 C:54 16.33 -11.75 C:51 12.50 -13.90 C:87 17.62 -11.31 C:79 15.04 -13.90 C:83 16.33 -13.16 31 1 -2 33 2 -2 3 26 1 32 4 -2 34 5 -1 35 6 -1 7 27 2 8 28 2 9 15 1 32 10 -1 36 11 -1 37 12 -1 38 13 -2 14 19 1 14 29 2 15 30 1 16 17 1 16 18 1 17 27 1 18 29 1 19 37 1 20 21 1 20 33 1 21 34 1 22 23 1 22 36 1 23 38 1 24 26 1 24 31 1 25 28 1 25 31 1 26 30 2 27 35 1 28 30 1 29 35 1 31 32 1 32 36 1 33 35 1 33 37 1 34 36 1 34 38 1 37 38 1', 'C28H40O8', 504.311, 'C+M', 'hca99_1423_2', 5026, '', '', '1', 34, NULL, NULL),
(20101, 'Witharistatin', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@@H:20]([CH3:21])[C:17]1=[CH:16][CH2:15][C@:14]2([H])[C@:13]1([CH3:18])[CH2:12][CH2:11][C@@:9]4([H])[C@@:8]2([H])[CH2:7][C@H:6]3O[C@:5]35[C@@H:4](O)[CH:3]=[CH:2][C:1](=O)[C@:10]45[CH3:19])[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O)[C:26](=O)O6', '[H][C@]6([C@@H](C)C1=CC[C@]2([H])[C@]1(C)CC[C@@]4([H])[C@@]2([H])C[C@H]3O[C@]35[C@@H](O)C=CC(=O)[C@]45C)CC(C)=C(CO)C(=O)O6', '[H][C@:79]6([C@@H:36]([CH3:17])[C:156]1=[CH:125][CH2:35][C@:58]2([H])[C@:47]1([CH3:17])[CH2:33][CH2:22][C@@:45]4([H])[C@@:29]2([H])[CH2:32][C@H:61]3O[C@:63]35[C@@H:71](O)[CH:142]=[CH:133][C:202](=O)[C@:48]45[CH3:18])[CH2:32][C:153]([CH3:20])=[C:126]([CH2:58]O)[C:167](=O)O6', '38 43 H 19.47 -9.91 H 16.31 -13.51 H 13.76 -13.51 H 15.01 -12.10 C:28 21.71 -5.96 C:21 17.11 -8.13 C:18 16.31 -9.59 C:19 12.44 -11.73 O 11.23 -11.07 O 22.74 -10.70 O 24.51 -9.07 O 11.23 -16.84 C:2 9.95 -13.21 C:16 18.45 -11.73 C:3 9.95 -14.70 C:27 23.59 -8.04 C:15 17.62 -12.87 C:12 15.01 -10.29 C:11 13.76 -11.03 C:23 19.91 -7.59 C:7 15.01 -14.70 O 20.45 -9.98 O 12.51 -16.12 C:24 21.28 -7.29 C:1 11.23 -12.46 C:26 21.81 -9.68 C:25 22.23 -8.33 C:17 17.62 -10.58 C:20 18.05 -9.21 C:4 11.23 -15.45 C:6 13.76 -15.45 C:22 19.47 -8.92 C:13 16.31 -11.03 C:14 16.31 -12.46 C:9 13.76 -12.46 C:8 15.01 -13.21 C:10 12.44 -13.21 C:5 12.44 -14.70 32 1 -2 34 2 -2 35 3 -2 36 4 -1 5 24 1 29 6 -2 33 7 -1 37 8 -1 9 25 2 10 26 2 11 16 1 30 12 -1 13 15 2 13 25 1 14 17 1 14 28 2 15 30 1 16 27 1 17 34 1 18 19 1 18 33 1 19 35 1 20 24 1 20 32 1 21 31 1 21 36 1 22 26 1 22 32 1 31 23 -1 38 23 -1 24 27 2 25 37 1 26 27 1 28 29 1 28 33 1 29 32 1 30 38 1 31 38 1 33 34 1 34 36 1 35 36 1 35 37 1 37 38 1', '38 43 H 19.47 -9.91 H 16.31 -13.51 H 13.76 -13.51 H 15.01 -12.10 C 21.71 -5.96 C 17.11 -8.13 C 16.31 -9.59 C 12.44 -11.73 O 11.23 -11.07 O 22.74 -10.70 O 24.51 -9.07 O 11.23 -16.84 C 9.95 -13.21 C 18.45 -11.73 C 9.95 -14.70 C 23.59 -8.04 C 17.62 -12.87 C 15.01 -10.29 C 13.76 -11.03 C 19.91 -7.59 C 15.01 -14.70 O 20.45 -9.98 O 12.51 -16.12 C 21.28 -7.29 C 11.23 -12.46 C 21.81 -9.68 C 22.23 -8.33 C 17.62 -10.58 C 18.05 -9.21 C 11.23 -15.45 C 13.76 -15.45 C 19.47 -8.92 C 16.31 -11.03 C 16.31 -12.46 C 13.76 -12.46 C 15.01 -13.21 C 12.44 -13.21 C 12.44 -14.70 32 1 -2 34 2 -2 35 3 -2 36 4 -1 5 24 1 29 6 -2 33 7 -1 37 8 -1 9 25 2 10 26 2 11 16 1 30 12 -1 13 15 2 13 25 1 14 17 1 14 28 2 15 30 1 16 27 1 17 34 1 18 19 1 18 33 1 19 35 1 20 24 1 20 32 1 21 31 1 21 36 1 22 26 1 22 32 1 31 23 -1 38 23 -1 24 27 2 25 37 1 26 27 1 28 29 1 28 33 1 29 32 1 30 38 1 31 38 1 33 34 1 34 36 1 35 36 1 35 37 1 37 38 1', '38 43 H 19.47 -9.91 H 16.31 -13.51 H 13.76 -13.51 H 15.01 -12.10 C:20 21.71 -5.96 C:17 17.11 -8.13 C:17 16.31 -9.59 C:18 12.44 -11.73 O 11.23 -11.07 O 22.74 -10.70 O 24.51 -9.07 O 11.23 -16.84 C:133 9.95 -13.21 C:125 18.45 -11.73 C:142 9.95 -14.70 C:58 23.59 -8.04 C:35 17.62 -12.87 C:33 15.01 -10.29 C:22 13.76 -11.03 C:32 19.91 -7.59 C:32 15.01 -14.70 O 20.45 -9.98 O 12.51 -16.12 C:153 21.28 -7.29 C:202 11.23 -12.46 C:167 21.81 -9.68 C:126 22.23 -8.33 C:156 17.62 -10.58 C:36 18.05 -9.21 C:71 11.23 -15.45 C:61 13.76 -15.45 C:79 19.47 -8.92 C:47 16.31 -11.03 C:58 16.31 -12.46 C:45 13.76 -12.46 C:29 15.01 -13.21 C:48 12.44 -13.21 C:63 12.44 -14.70 32 1 -2 34 2 -2 35 3 -2 36 4 -1 5 24 1 29 6 -2 33 7 -1 37 8 -1 9 25 2 10 26 2 11 16 1 30 12 -1 13 15 2 13 25 1 14 17 1 14 28 2 15 30 1 16 27 1 17 34 1 18 19 1 18 33 1 19 35 1 20 24 1 20 32 1 21 31 1 21 36 1 22 26 1 22 32 1 31 23 -1 38 23 -1 24 27 2 25 37 1 26 27 1 28 29 1 28 33 1 29 32 1 30 38 1 31 38 1 33 34 1 34 36 1 35 36 1 35 37 1 37 38 1', 'C28H36O6', 468.328, 'C', 'je09_351_2', 5027, '', '', '1', 34, NULL, NULL),
(20102, '2,3-Dihydrosalpichrolide B', '', 'Steroids', 'Abeo-Ergostanes', 'Withanolides', '[H][C@@:8]37[CH2:7][C@@H:6]1O[C@@:5]12[CH2:4][CH2:3][CH2:2][C@H:1](O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][CH2:12][c:13]6[cH:18][c:17]([C@H:20]([CH3:21])[CH:22]5[CH2:23][C@:24]4([CH3:28])O[C@:25]4([CH3:27])[C@H:26](O)O5)[cH:16][cH:15][c:14]67', '[H][C@@]37C[C@@H]1O[C@@]12CCC[C@H](O)[C@]2(C)[C@@]3([H])CCc6cc([C@H](C)C5C[C@]4(C)O[C@]4(C)[C@H](O)O5)ccc67', '[H][C@@:32]37[CH2:31][C@@H:58]1O[C@@:65]12[CH2:40][CH2:30][CH2:29][C@H:72](O)[C@:43]2([CH3:16])[C@@:35]3([H])[CH2:22][CH2:31][c:139]6[cH:129][c:140]([C@H:43]([CH3:17])[CH:67]5[CH2:34][C@:65]4([CH3:19])O[C@:64]4([CH3:17])[C@H:92](O)O5)[cH:126][cH:127][c:136]67', '35 41 H 14.90 -10.98 H 13.68 -12.38 C:21 19.78 -7.85 C:28 22.17 -13.43 C:27 24.60 -12.03 C:19 12.40 -10.63 O 11.20 -9.95 O 24.60 -9.20 C:16 18.57 -11.34 C:15 17.37 -12.03 C:18 17.37 -9.25 C:3 9.93 -13.54 C:12 14.90 -9.21 C:2 9.93 -12.08 C:4 11.17 -14.28 C:11 13.68 -9.95 C:23 20.98 -11.34 C:7 14.90 -13.54 O 22.17 -9.25 O 12.43 -14.95 O 23.39 -12.74 C:17 18.57 -9.95 C:13 16.17 -9.95 C:14 16.17 -11.34 C:20 19.78 -9.25 C:1 11.17 -11.34 C:26 23.39 -9.93 C:22 20.98 -9.95 C:6 13.68 -14.28 C:8 14.90 -12.08 C:24 22.17 -12.03 C:9 13.68 -11.34 C:25 23.39 -11.34 C:10 12.40 -12.08 C:5 12.40 -13.54 30 1 -1 32 2 -2 25 3 -2 31 4 -2 33 5 -2 34 6 -1 26 7 -2 27 8 -1 9 10 2 9 22 1 10 24 1 11 22 2 11 23 1 12 14 1 12 15 1 13 16 1 13 23 1 14 26 1 15 35 1 16 32 1 17 28 1 17 31 1 18 29 1 18 30 1 19 27 1 19 28 1 29 20 -2 35 20 -2 31 21 -1 33 21 -1 22 25 1 23 24 2 24 30 1 25 28 1 26 34 1 27 33 1 29 35 1 30 32 1 31 33 1 32 34 1 34 35 1', '35 41 H 14.90 -10.98 H 13.68 -12.38 C 19.78 -7.85 C 22.17 -13.43 C 24.60 -12.03 C 12.40 -10.63 O 11.20 -9.95 O 24.60 -9.20 C 18.57 -11.34 C 17.37 -12.03 C 17.37 -9.25 C 9.93 -13.54 C 14.90 -9.21 C 9.93 -12.08 C 11.17 -14.28 C 13.68 -9.95 C 20.98 -11.34 C 14.90 -13.54 O 22.17 -9.25 O 12.43 -14.95 O 23.39 -12.74 C 18.57 -9.95 C 16.17 -9.95 C 16.17 -11.34 C 19.78 -9.25 C 11.17 -11.34 C 23.39 -9.93 C 20.98 -9.95 C 13.68 -14.28 C 14.90 -12.08 C 22.17 -12.03 C 13.68 -11.34 C 23.39 -11.34 C 12.40 -12.08 C 12.40 -13.54 30 1 -1 32 2 -2 25 3 -2 31 4 -2 33 5 -2 34 6 -1 26 7 -2 27 8 -1 9 10 2 9 22 1 10 24 1 11 22 2 11 23 1 12 14 1 12 15 1 13 16 1 13 23 1 14 26 1 15 35 1 16 32 1 17 28 1 17 31 1 18 29 1 18 30 1 19 27 1 19 28 1 29 20 -2 35 20 -2 31 21 -1 33 21 -1 22 25 1 23 24 2 24 30 1 25 28 1 26 34 1 27 33 1 29 35 1 30 32 1 31 33 1 32 34 1 34 35 1', '35 41 H 14.90 -10.98 H 13.68 -12.38 C:17 19.78 -7.85 C:19 22.17 -13.43 C:17 24.60 -12.03 C:16 12.40 -10.63 O 11.20 -9.95 O 24.60 -9.20 C:126 18.57 -11.34 C:127 17.37 -12.03 C:129 17.37 -9.25 C:30 9.93 -13.54 C:31 14.90 -9.21 C:29 9.93 -12.08 C:40 11.17 -14.28 C:22 13.68 -9.95 C:34 20.98 -11.34 C:31 14.90 -13.54 O 22.17 -9.25 O 12.43 -14.95 O 23.39 -12.74 C:140 18.57 -9.95 C:139 16.17 -9.95 C:136 16.17 -11.34 C:43 19.78 -9.25 C:72 11.17 -11.34 C:92 23.39 -9.93 C:67 20.98 -9.95 C:58 13.68 -14.28 C:32 14.90 -12.08 C:65 22.17 -12.03 C:35 13.68 -11.34 C:64 23.39 -11.34 C:43 12.40 -12.08 C:65 12.40 -13.54 30 1 -1 32 2 -2 25 3 -2 31 4 -2 33 5 -2 34 6 -1 26 7 -2 27 8 -1 9 10 2 9 22 1 10 24 1 11 22 2 11 23 1 12 14 1 12 15 1 13 16 1 13 23 1 14 26 1 15 35 1 16 32 1 17 28 1 17 31 1 18 29 1 18 30 1 19 27 1 19 28 1 29 20 -2 35 20 -2 31 21 -1 33 21 -1 22 25 1 23 24 2 24 30 1 25 28 1 26 34 1 27 33 1 29 35 1 30 32 1 31 33 1 32 34 1 34 35 1', 'C28H38O5', 454.312, 'C', 'jf04_2875_6', 5028, '', '', '1', 34, NULL, NULL),
(20103, '', '', 'Steroids', 'Abeo-Ergostanes', 'Withanolides', '[H][C@@:8]26[CH2:7][C:6](=O)[C@@:5]1(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][c:13]5[cH:18][c:17]([C@H:20]([CH3:21])[CH:22]4[CH2:23][C@:24]3([CH3:28])O[C@:25]3([CH3:27])[C@H:26](O)O4)[cH:16][cH:15][c:14]56', '[H][C@@]26CC(=O)[C@@]1(O)CC=CC(=O)[C@]1(C)[C@@]2([H])CCc5cc([C@H](C)C4C[C@]3(C)O[C@]3(C)[C@H](O)O4)ccc56', '[H][C@@:39]26[CH2:41][C:210](=O)[C@@:82]1(O)[CH2:31][CH:141]=[CH:129][C:202](=O)[C@:55]1([CH3:13])[C@@:38]2([H])[CH2:26][CH2:31][c:137]5[cH:128][c:141]([C@H:43]([CH3:17])[CH:67]4[CH2:34][C@:65]3([CH3:19])O[C@:64]3([CH3:16])[C@H:92](O)O4)[cH:125][cH:126][c:137]56', '36 41 H 14.90 -10.65 H 13.68 -12.05 C:21 19.79 -7.52 C:28 22.18 -13.10 C:27 24.61 -11.70 C:19 12.38 -10.30 O 11.12 -9.61 O 13.64 -15.34 O 24.61 -8.88 O 12.38 -14.61 C:3 9.93 -13.21 C:2 9.93 -11.75 C:16 18.58 -11.01 C:15 17.38 -11.70 C:18 17.38 -8.92 C:4 11.17 -13.95 C:12 14.90 -8.88 C:11 13.68 -9.61 C:7 14.90 -13.21 C:23 20.99 -11.01 O 22.18 -8.92 O 23.40 -12.41 C:1 11.17 -11.01 C:6 13.68 -13.95 C:17 18.58 -9.61 C:13 16.18 -9.61 C:14 16.18 -11.01 C:20 19.79 -8.92 C:26 23.40 -9.61 C:22 20.99 -9.61 C:24 22.18 -11.70 C:8 14.90 -11.75 C:9 13.68 -11.01 C:25 23.40 -11.01 C:10 12.38 -11.75 C:5 12.38 -13.21 32 1 -1 33 2 -2 28 3 -2 31 4 -2 34 5 -2 35 6 -1 7 23 2 8 24 2 29 9 -1 36 10 -2 11 12 2 11 16 1 12 23 1 13 14 2 13 25 1 14 27 1 15 25 2 15 26 1 16 36 1 17 18 1 17 26 1 18 33 1 19 24 1 19 32 1 20 30 1 20 31 1 21 29 1 21 30 1 31 22 -1 34 22 -1 23 35 1 24 36 1 25 28 1 26 27 2 27 32 1 28 30 1 29 34 1 31 34 1 32 33 1 33 35 1 35 36 1', '36 41 H 14.90 -10.65 H 13.68 -12.05 C 19.79 -7.52 C 22.18 -13.10 C 24.61 -11.70 C 12.38 -10.30 O 11.12 -9.61 O 13.64 -15.34 O 24.61 -8.88 O 12.38 -14.61 C 9.93 -13.21 C 9.93 -11.75 C 18.58 -11.01 C 17.38 -11.70 C 17.38 -8.92 C 11.17 -13.95 C 14.90 -8.88 C 13.68 -9.61 C 14.90 -13.21 C 20.99 -11.01 O 22.18 -8.92 O 23.40 -12.41 C 11.17 -11.01 C 13.68 -13.95 C 18.58 -9.61 C 16.18 -9.61 C 16.18 -11.01 C 19.79 -8.92 C 23.40 -9.61 C 20.99 -9.61 C 22.18 -11.70 C 14.90 -11.75 C 13.68 -11.01 C 23.40 -11.01 C 12.38 -11.75 C 12.38 -13.21 32 1 -1 33 2 -2 28 3 -2 31 4 -2 34 5 -2 35 6 -1 7 23 2 8 24 2 29 9 -1 36 10 -2 11 12 2 11 16 1 12 23 1 13 14 2 13 25 1 14 27 1 15 25 2 15 26 1 16 36 1 17 18 1 17 26 1 18 33 1 19 24 1 19 32 1 20 30 1 20 31 1 21 29 1 21 30 1 31 22 -1 34 22 -1 23 35 1 24 36 1 25 28 1 26 27 2 27 32 1 28 30 1 29 34 1 31 34 1 32 33 1 33 35 1 35 36 1', '36 41 H 14.90 -10.65 H 13.68 -12.05 C:17 19.79 -7.52 C:19 22.18 -13.10 C:16 24.61 -11.70 C:13 12.38 -10.30 O 11.12 -9.61 O 13.64 -15.34 O 24.61 -8.88 O 12.38 -14.61 C:141 9.93 -13.21 C:129 9.93 -11.75 C:125 18.58 -11.01 C:126 17.38 -11.70 C:128 17.38 -8.92 C:31 11.17 -13.95 C:31 14.90 -8.88 C:26 13.68 -9.61 C:41 14.90 -13.21 C:34 20.99 -11.01 O 22.18 -8.92 O 23.40 -12.41 C:202 11.17 -11.01 C:210 13.68 -13.95 C:141 18.58 -9.61 C:137 16.18 -9.61 C:137 16.18 -11.01 C:43 19.79 -8.92 C:92 23.40 -9.61 C:67 20.99 -9.61 C:65 22.18 -11.70 C:39 14.90 -11.75 C:38 13.68 -11.01 C:64 23.40 -11.01 C:55 12.38 -11.75 C:82 12.38 -13.21 32 1 -1 33 2 -2 28 3 -2 31 4 -2 34 5 -2 35 6 -1 7 23 2 8 24 2 29 9 -1 36 10 -2 11 12 2 11 16 1 12 23 1 13 14 2 13 25 1 14 27 1 15 25 2 15 26 1 16 36 1 17 18 1 17 26 1 18 33 1 19 24 1 19 32 1 20 30 1 20 31 1 21 29 1 21 30 1 31 22 -1 34 22 -1 23 35 1 24 36 1 25 28 1 26 27 2 27 32 1 28 30 1 29 34 1 31 34 1 32 33 1 33 35 1 35 36 1', 'C28H34O6', 466.312, 'C', 'jf04_2875_7', 5028, '', '', '1', 34, NULL, NULL),
(20104, '', '', 'Steroids', 'Abeo-Ergostanes', 'Withanolides', '[H][C@@:8]26[CH2:7][C@H:6](O)[C:5]1=[CH:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][c:13]5[cH:18][c:17]([C@H:20]([CH3:21])[CH:22]4[CH2:23][C@:24]3([CH3:28])O[C@:25]3([CH3:27])[C@H:26](O)O4)[cH:16][cH:15][c:14]56', '[H][C@@]26C[C@H](O)C1=CC=CC(=O)[C@]1(C)[C@@]2([H])CCc5cc([C@H](C)C4C[C@]3(C)O[C@]3(C)[C@H](O)O4)ccc56', '[H][C@@:47]26[CH2:43][C@H:69](O)[C:161]1=[CH:124][CH:141]=[CH:111][C:204](=O)[C@:54]1([CH3:14])[C@@:37]2([H])[CH2:22][CH2:30][c:137]5[cH:129][c:141]([C@H:43]([CH3:17])[CH:67]4[CH2:34][C@:65]3([CH3:19])O[C@:64]3([CH3:17])[C@H:92](O)O4)[cH:126][cH:125][c:136]56', '35 40 H 14.91 -10.65 H 13.68 -12.05 C:21 19.79 -7.52 C:28 22.18 -13.10 C:19 12.41 -10.30 C:27 24.61 -11.70 O 11.21 -9.62 O 13.68 -15.35 O 24.61 -8.87 C:3 9.93 -13.21 C:2 9.93 -11.75 C:4 11.18 -13.95 C:16 18.58 -11.01 C:15 17.38 -11.70 C:18 17.38 -8.92 C:12 14.91 -8.88 C:11 13.69 -9.62 C:7 14.91 -13.21 C:23 20.99 -11.01 O 22.18 -8.92 O 23.40 -12.41 C:1 11.18 -11.01 C:5 12.41 -13.21 C:17 18.58 -9.62 C:13 16.18 -9.62 C:14 16.18 -11.01 C:20 19.79 -8.92 C:6 13.69 -13.95 C:26 23.40 -9.60 C:22 20.99 -9.62 C:24 22.18 -11.70 C:8 14.91 -11.75 C:9 13.68 -11.01 C:10 12.41 -11.75 C:25 23.40 -11.01 32 1 -1 33 2 -2 27 3 -2 31 4 -2 34 5 -1 35 6 -2 7 22 2 28 8 -2 29 9 -1 10 11 2 10 12 1 11 22 1 12 23 2 13 14 2 13 24 1 14 26 1 15 24 2 15 25 1 16 17 1 16 25 1 17 33 1 18 28 1 18 32 1 19 30 1 19 31 1 20 29 1 20 30 1 31 21 -1 35 21 -1 22 34 1 23 28 1 23 34 1 24 27 1 25 26 2 26 32 1 27 30 1 29 35 1 31 35 1 32 33 1 33 34 1', '35 40 H 14.91 -10.65 H 13.68 -12.05 C 19.79 -7.52 C 22.18 -13.10 C 12.41 -10.30 C 24.61 -11.70 O 11.21 -9.62 O 13.68 -15.35 O 24.61 -8.87 C 9.93 -13.21 C 9.93 -11.75 C 11.18 -13.95 C 18.58 -11.01 C 17.38 -11.70 C 17.38 -8.92 C 14.91 -8.88 C 13.69 -9.62 C 14.91 -13.21 C 20.99 -11.01 O 22.18 -8.92 O 23.40 -12.41 C 11.18 -11.01 C 12.41 -13.21 C 18.58 -9.62 C 16.18 -9.62 C 16.18 -11.01 C 19.79 -8.92 C 13.69 -13.95 C 23.40 -9.60 C 20.99 -9.62 C 22.18 -11.70 C 14.91 -11.75 C 13.68 -11.01 C 12.41 -11.75 C 23.40 -11.01 32 1 -1 33 2 -2 27 3 -2 31 4 -2 34 5 -1 35 6 -2 7 22 2 28 8 -2 29 9 -1 10 11 2 10 12 1 11 22 1 12 23 2 13 14 2 13 24 1 14 26 1 15 24 2 15 25 1 16 17 1 16 25 1 17 33 1 18 28 1 18 32 1 19 30 1 19 31 1 20 29 1 20 30 1 31 21 -1 35 21 -1 22 34 1 23 28 1 23 34 1 24 27 1 25 26 2 26 32 1 27 30 1 29 35 1 31 35 1 32 33 1 33 34 1', '35 40 H 14.91 -10.65 H 13.68 -12.05 C:17 19.79 -7.52 C:19 22.18 -13.10 C:14 12.41 -10.30 C:17 24.61 -11.70 O 11.21 -9.62 O 13.68 -15.35 O 24.61 -8.87 C:141 9.93 -13.21 C:111 9.93 -11.75 C:124 11.18 -13.95 C:126 18.58 -11.01 C:125 17.38 -11.70 C:129 17.38 -8.92 C:30 14.91 -8.88 C:22 13.69 -9.62 C:43 14.91 -13.21 C:34 20.99 -11.01 O 22.18 -8.92 O 23.40 -12.41 C:204 11.18 -11.01 C:161 12.41 -13.21 C:141 18.58 -9.62 C:137 16.18 -9.62 C:136 16.18 -11.01 C:43 19.79 -8.92 C:69 13.69 -13.95 C:92 23.40 -9.60 C:67 20.99 -9.62 C:65 22.18 -11.70 C:47 14.91 -11.75 C:37 13.68 -11.01 C:54 12.41 -11.75 C:64 23.40 -11.01 32 1 -1 33 2 -2 27 3 -2 31 4 -2 34 5 -1 35 6 -2 7 22 2 28 8 -2 29 9 -1 10 11 2 10 12 1 11 22 1 12 23 2 13 14 2 13 24 1 14 26 1 15 24 2 15 25 1 16 17 1 16 25 1 17 33 1 18 28 1 18 32 1 19 30 1 19 31 1 20 29 1 20 30 1 31 21 -1 35 21 -1 22 34 1 23 28 1 23 34 1 24 27 1 25 26 2 26 32 1 27 30 1 29 35 1 31 35 1 32 33 1 33 34 1', 'C28H34O5', 450.312, 'C', 'jf04_2875_8', 5028, '', '', '1', 34, NULL, NULL),
(20105, 'Subtrifloralactones A', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@@:8]23[CH2:7][CH:6]=[C:5]1[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][C@@:12]47O[C@@H:16]5[CH2:15][C@:14]3([H])[C@:13]4([H])[CH:17]5[C@@:20]([CH3:21])(O)[C@@:22]([H])([C@:23]6([H])O[C:26](=O)[C@H:25]([CH3:27])[C@H:24]6[CH3:28])O7', '[H][C@@]23CC=C1CC=CC(=O)[C@]1(C)[C@@]2([H])C[C@@]47O[C@@H]5C[C@]3([H])[C@]4([H])C5[C@@](C)(O)[C@@]([H])([C@]6([H])OC(=O)[C@H](C)[C@H]6C)O7', '[H][C@@:38]23[CH2:35][CH:125]=[C:136]1[CH2:33][CH:146]=[CH:128][C:204](=O)[C@:51]1([CH3:19])[C@@:39]2([H])[CH2:35][C@@:105]47O[C@@H:79]5[CH2:43][C@:38]3([H])[C@:40]4([H])[CH:60]5[C@@:69]([CH3:26])(O)[C@@:80]([H])([C@:82]6([H])O[C:179](=O)[C@H:42]([CH3:14])[C@H:43]6[CH3:18])O7', '39 45 H 17.75 -14.05 H 19.02 -15.34 H 16.56 -15.34 H 19.05 -7.94 H 18.01 -9.88 H 19.02 -11.93 C:27 17.47 -5.59 C:28 16.50 -8.54 C:21 20.99 -9.83 C:19 15.28 -13.57 O 14.06 -12.93 O 20.59 -5.59 O 21.68 -11.02 C:3 12.86 -16.47 C:2 12.86 -15.03 C:6 16.56 -17.22 C:4 14.06 -17.22 C:7 17.75 -16.47 C:15 20.30 -14.71 C:11 16.56 -12.93 O 20.18 -8.09 O 17.75 -13.48 O 17.75 -10.92 C:1 14.06 -14.31 C:26 19.74 -6.76 C:5 15.28 -16.47 C:25 18.33 -6.76 C:24 17.89 -8.09 C:16 21.09 -13.57 C:17 20.30 -12.49 C:20 20.30 -11.02 C:8 17.75 -15.03 C:14 19.02 -14.31 C:9 16.56 -14.31 C:23 19.02 -8.95 C:22 19.02 -10.28 C:10 15.28 -15.03 C:13 19.02 -12.93 C:12 17.75 -12.21 32 1 -1 33 2 -2 34 3 -2 35 4 -2 36 5 -1 38 6 -2 27 7 -1 28 8 -2 31 9 -1 37 10 -1 11 24 2 12 25 2 31 13 -2 14 15 2 14 17 1 15 24 1 16 18 1 16 26 2 17 26 1 18 32 1 19 29 1 19 33 1 20 34 1 20 39 1 21 25 1 21 35 1 29 22 -1 39 22 -1 23 36 1 23 39 1 24 37 1 25 27 1 26 37 1 27 28 1 28 35 1 29 30 1 30 31 1 30 38 1 31 36 1 32 33 1 32 34 1 33 38 1 34 37 1 35 36 1 38 39 1', '39 45 H 17.75 -14.05 H 19.02 -15.34 H 16.56 -15.34 H 19.05 -7.94 H 18.01 -9.88 H 19.02 -11.93 C 17.47 -5.59 C 16.50 -8.54 C 20.99 -9.83 C 15.28 -13.57 O 14.06 -12.93 O 20.59 -5.59 O 21.68 -11.02 C 12.86 -16.47 C 12.86 -15.03 C 16.56 -17.22 C 14.06 -17.22 C 17.75 -16.47 C 20.30 -14.71 C 16.56 -12.93 O 20.18 -8.09 O 17.75 -13.48 O 17.75 -10.92 C 14.06 -14.31 C 19.74 -6.76 C 15.28 -16.47 C 18.33 -6.76 C 17.89 -8.09 C 21.09 -13.57 C 20.30 -12.49 C 20.30 -11.02 C 17.75 -15.03 C 19.02 -14.31 C 16.56 -14.31 C 19.02 -8.95 C 19.02 -10.28 C 15.28 -15.03 C 19.02 -12.93 C 17.75 -12.21 32 1 -1 33 2 -2 34 3 -2 35 4 -2 36 5 -1 38 6 -2 27 7 -1 28 8 -2 31 9 -1 37 10 -1 11 24 2 12 25 2 31 13 -2 14 15 2 14 17 1 15 24 1 16 18 1 16 26 2 17 26 1 18 32 1 19 29 1 19 33 1 20 34 1 20 39 1 21 25 1 21 35 1 29 22 -1 39 22 -1 23 36 1 23 39 1 24 37 1 25 27 1 26 37 1 27 28 1 28 35 1 29 30 1 30 31 1 30 38 1 31 36 1 32 33 1 32 34 1 33 38 1 34 37 1 35 36 1 38 39 1', '39 45 H 17.75 -14.05 H 19.02 -15.34 H 16.56 -15.34 H 19.05 -7.94 H 18.01 -9.88 H 19.02 -11.93 C:14 17.47 -5.59 C:18 16.50 -8.54 C:26 20.99 -9.83 C:19 15.28 -13.57 O 14.06 -12.93 O 20.59 -5.59 O 21.68 -11.02 C:146 12.86 -16.47 C:128 12.86 -15.03 C:125 16.56 -17.22 C:33 14.06 -17.22 C:35 17.75 -16.47 C:43 20.30 -14.71 C:35 16.56 -12.93 O 20.18 -8.09 O 17.75 -13.48 O 17.75 -10.92 C:204 14.06 -14.31 C:179 19.74 -6.76 C:136 15.28 -16.47 C:42 18.33 -6.76 C:43 17.89 -8.09 C:79 21.09 -13.57 C:60 20.30 -12.49 C:69 20.30 -11.02 C:38 17.75 -15.03 C:38 19.02 -14.31 C:39 16.56 -14.31 C:82 19.02 -8.95 C:80 19.02 -10.28 C:51 15.28 -15.03 C:40 19.02 -12.93 C:105 17.75 -12.21 32 1 -1 33 2 -2 34 3 -2 35 4 -2 36 5 -1 38 6 -2 27 7 -1 28 8 -2 31 9 -1 37 10 -1 11 24 2 12 25 2 31 13 -2 14 15 2 14 17 1 15 24 1 16 18 1 16 26 2 17 26 1 18 32 1 19 29 1 19 33 1 20 34 1 20 39 1 21 25 1 21 35 1 29 22 -1 39 22 -1 23 36 1 23 39 1 24 37 1 25 27 1 26 37 1 27 28 1 28 35 1 29 30 1 30 31 1 30 38 1 31 36 1 32 33 1 32 34 1 33 38 1 34 37 1 35 36 1 38 39 1', 'C27H34O6', 454.333, 'P', 'jo03_2350_1', 5029, '', '', '1', 34, NULL, NULL),
(20106, 'Subtrifloralactones A', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@@:8]23[CH2:7][CH:6]=[C:5]1[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][C@@:12]47O[C@@H:16]5[CH2:15][C@:14]3([H])[C@:13]4([H])[CH:17]5[C@@:20]([CH3:21])(O)[C@@:22]([H])([C@:23]6([H])O[C:26](=O)[C@H:25]([CH3:27])[C@H:24]6[CH3:28])O7', '[H][C@@]23CC=C1CC=CC(=O)[C@]1(C)[C@@]2([H])C[C@@]47O[C@@H]5C[C@]3([H])[C@]4([H])C5[C@@](C)(O)[C@@]([H])([C@]6([H])OC(=O)[C@H](C)[C@H]6C)O7', '[H][C@@:38]23[CH2:35][CH:125]=[C:136]1[CH2:33][CH:145]=[CH:128][C:204](=O)[C@:51]1([CH3:19])[C@@:39]2([H])[CH2:33][C@@:105]47O[C@@H:79]5[CH2:42][C@:38]3([H])[C@:39]4([H])[CH:59]5[C@@:70]([CH3:26])(O)[C@@:79]([H])([C@:82]6([H])O[C:179](=O)[C@H:42]([CH3:13])[C@H:44]6[CH3:18])O7', '39 45 H 17.75 -14.05 H 19.02 -15.34 H 16.56 -15.34 H 19.05 -7.94 H 18.01 -9.88 H 19.02 -11.93 C:27 17.47 -5.59 C:28 16.50 -8.54 C:21 20.99 -9.83 C:19 15.28 -13.57 O 14.06 -12.93 O 20.59 -5.59 O 21.68 -11.02 C:3 12.86 -16.47 C:2 12.86 -15.03 C:6 16.56 -17.22 C:4 14.06 -17.22 C:7 17.75 -16.47 C:15 20.30 -14.71 C:11 16.56 -12.93 O 20.18 -8.09 O 17.75 -13.48 O 17.75 -10.92 C:1 14.06 -14.31 C:26 19.74 -6.76 C:5 15.28 -16.47 C:25 18.33 -6.76 C:24 17.89 -8.09 C:16 21.09 -13.57 C:17 20.30 -12.49 C:20 20.30 -11.02 C:8 17.75 -15.03 C:14 19.02 -14.31 C:9 16.56 -14.31 C:23 19.02 -8.95 C:22 19.02 -10.28 C:10 15.28 -15.03 C:13 19.02 -12.93 C:12 17.75 -12.21 32 1 -1 33 2 -2 34 3 -2 35 4 -2 36 5 -1 38 6 -2 27 7 -1 28 8 -2 31 9 -1 37 10 -1 11 24 2 12 25 2 31 13 -2 14 15 2 14 17 1 15 24 1 16 18 1 16 26 2 17 26 1 18 32 1 19 29 1 19 33 1 20 34 1 20 39 1 21 25 1 21 35 1 29 22 -1 39 22 -1 23 36 1 23 39 1 24 37 1 25 27 1 26 37 1 27 28 1 28 35 1 29 30 1 30 31 1 30 38 1 31 36 1 32 33 1 32 34 1 33 38 1 34 37 1 35 36 1 38 39 1', '39 45 H 17.75 -14.05 H 19.02 -15.34 H 16.56 -15.34 H 19.05 -7.94 H 18.01 -9.88 H 19.02 -11.93 C 17.47 -5.59 C 16.50 -8.54 C 20.99 -9.83 C 15.28 -13.57 O 14.06 -12.93 O 20.59 -5.59 O 21.68 -11.02 C 12.86 -16.47 C 12.86 -15.03 C 16.56 -17.22 C 14.06 -17.22 C 17.75 -16.47 C 20.30 -14.71 C 16.56 -12.93 O 20.18 -8.09 O 17.75 -13.48 O 17.75 -10.92 C 14.06 -14.31 C 19.74 -6.76 C 15.28 -16.47 C 18.33 -6.76 C 17.89 -8.09 C 21.09 -13.57 C 20.30 -12.49 C 20.30 -11.02 C 17.75 -15.03 C 19.02 -14.31 C 16.56 -14.31 C 19.02 -8.95 C 19.02 -10.28 C 15.28 -15.03 C 19.02 -12.93 C 17.75 -12.21 32 1 -1 33 2 -2 34 3 -2 35 4 -2 36 5 -1 38 6 -2 27 7 -1 28 8 -2 31 9 -1 37 10 -1 11 24 2 12 25 2 31 13 -2 14 15 2 14 17 1 15 24 1 16 18 1 16 26 2 17 26 1 18 32 1 19 29 1 19 33 1 20 34 1 20 39 1 21 25 1 21 35 1 29 22 -1 39 22 -1 23 36 1 23 39 1 24 37 1 25 27 1 26 37 1 27 28 1 28 35 1 29 30 1 30 31 1 30 38 1 31 36 1 32 33 1 32 34 1 33 38 1 34 37 1 35 36 1 38 39 1', '39 45 H 17.75 -14.05 H 19.02 -15.34 H 16.56 -15.34 H 19.05 -7.94 H 18.01 -9.88 H 19.02 -11.93 C:13 17.47 -5.59 C:18 16.50 -8.54 C:26 20.99 -9.83 C:19 15.28 -13.57 O 14.06 -12.93 O 20.59 -5.59 O 21.68 -11.02 C:145 12.86 -16.47 C:128 12.86 -15.03 C:125 16.56 -17.22 C:33 14.06 -17.22 C:35 17.75 -16.47 C:42 20.30 -14.71 C:33 16.56 -12.93 O 20.18 -8.09 O 17.75 -13.48 O 17.75 -10.92 C:204 14.06 -14.31 C:179 19.74 -6.76 C:136 15.28 -16.47 C:42 18.33 -6.76 C:44 17.89 -8.09 C:79 21.09 -13.57 C:59 20.30 -12.49 C:70 20.30 -11.02 C:38 17.75 -15.03 C:38 19.02 -14.31 C:39 16.56 -14.31 C:82 19.02 -8.95 C:79 19.02 -10.28 C:51 15.28 -15.03 C:39 19.02 -12.93 C:105 17.75 -12.21 32 1 -1 33 2 -2 34 3 -2 35 4 -2 36 5 -1 38 6 -2 27 7 -1 28 8 -2 31 9 -1 37 10 -1 11 24 2 12 25 2 31 13 -2 14 15 2 14 17 1 15 24 1 16 18 1 16 26 2 17 26 1 18 32 1 19 29 1 19 33 1 20 34 1 20 39 1 21 25 1 21 35 1 29 22 -1 39 22 -1 23 36 1 23 39 1 24 37 1 25 27 1 26 37 1 27 28 1 28 35 1 29 30 1 30 31 1 30 38 1 31 36 1 32 33 1 32 34 1 33 38 1 34 37 1 35 36 1 38 39 1', 'C27H34O6', 454.333, 'C', 'jo03_2350_1', 5029, '', '', '1', 34, NULL, NULL),
(20107, 'Subtrifloralactones B', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@@:8]23[CH2:7][CH:6]=[C:5]1[CH:4]=[CH:3][CH2:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][C@@:12]47O[C@@H:16]5[CH2:15][C@:14]3([H])[C@:13]4([H])[CH:17]5[C@@:20]([CH3:21])(O)[C@@:22]([H])([C@:23]6([H])O[C:26](=O)[C@H:25]([CH3:27])[C@H:24]6[CH3:28])O7', '[H][C@@]23CC=C1C=CCC(=O)[C@]1(C)[C@@]2([H])C[C@@]47O[C@@H]5C[C@]3([H])[C@]4([H])C5[C@@](C)(O)[C@@]([H])([C@]6([H])OC(=O)[C@H](C)[C@H]6C)O7', '[H][C@@:37]23[CH2:35][CH:127]=[C:141]1[CH:129]=[CH:122][CH2:40][C:210](=O)[C@:53]1([CH3:20])[C@@:37]2([H])[CH2:33][C@@:105]47O[C@@H:79]5[CH2:43][C@:39]3([H])[C@:40]4([H])[CH:60]5[C@@:69]([CH3:26])(O)[C@@:80]([H])([C@:82]6([H])O[C:179](=O)[C@H:43]([CH3:14])[C@H:42]6[CH3:18])O7', '39 45 H 17.75 -14.05 H 19.02 -15.34 H 16.56 -15.34 H 19.05 -7.94 H 18.01 -9.88 H 19.02 -11.93 C:27 17.47 -5.59 C:28 16.50 -8.54 C:21 20.99 -9.83 C:19 15.28 -13.57 O 14.06 -12.93 O 20.59 -5.59 O 21.68 -11.02 C:3 12.86 -16.47 C:4 14.06 -17.22 C:6 16.56 -17.22 C:2 12.86 -15.03 C:7 17.75 -16.47 C:15 20.30 -14.71 C:11 16.56 -12.93 O 20.18 -8.09 O 17.75 -13.48 O 17.75 -10.92 C:1 14.06 -14.31 C:26 19.74 -6.76 C:5 15.28 -16.47 C:25 18.33 -6.76 C:24 17.89 -8.09 C:16 21.09 -13.57 C:17 20.30 -12.49 C:20 20.30 -11.02 C:8 17.75 -15.03 C:14 19.02 -14.31 C:9 16.56 -14.31 C:23 19.02 -8.95 C:22 19.02 -10.28 C:10 15.28 -15.03 C:13 19.02 -12.93 C:12 17.75 -12.21 32 1 -1 33 2 -2 34 3 -2 35 4 -2 36 5 -1 38 6 -2 27 7 -1 28 8 -2 31 9 -1 37 10 -1 11 24 2 12 25 2 31 13 -2 14 15 2 14 17 1 15 26 1 16 18 1 16 26 2 17 24 1 18 32 1 19 29 1 19 33 1 20 34 1 20 39 1 21 25 1 21 35 1 29 22 -1 39 22 -1 23 36 1 23 39 1 24 37 1 25 27 1 26 37 1 27 28 1 28 35 1 29 30 1 30 31 1 30 38 1 31 36 1 32 33 1 32 34 1 33 38 1 34 37 1 35 36 1 38 39 1', '39 45 H 17.75 -14.05 H 19.02 -15.34 H 16.56 -15.34 H 19.05 -7.94 H 18.01 -9.88 H 19.02 -11.93 C 17.47 -5.59 C 16.50 -8.54 C 20.99 -9.83 C 15.28 -13.57 O 14.06 -12.93 O 20.59 -5.59 O 21.68 -11.02 C 12.86 -16.47 C 14.06 -17.22 C 16.56 -17.22 C 12.86 -15.03 C 17.75 -16.47 C 20.30 -14.71 C 16.56 -12.93 O 20.18 -8.09 O 17.75 -13.48 O 17.75 -10.92 C 14.06 -14.31 C 19.74 -6.76 C 15.28 -16.47 C 18.33 -6.76 C 17.89 -8.09 C 21.09 -13.57 C 20.30 -12.49 C 20.30 -11.02 C 17.75 -15.03 C 19.02 -14.31 C 16.56 -14.31 C 19.02 -8.95 C 19.02 -10.28 C 15.28 -15.03 C 19.02 -12.93 C 17.75 -12.21 32 1 -1 33 2 -2 34 3 -2 35 4 -2 36 5 -1 38 6 -2 27 7 -1 28 8 -2 31 9 -1 37 10 -1 11 24 2 12 25 2 31 13 -2 14 15 2 14 17 1 15 26 1 16 18 1 16 26 2 17 24 1 18 32 1 19 29 1 19 33 1 20 34 1 20 39 1 21 25 1 21 35 1 29 22 -1 39 22 -1 23 36 1 23 39 1 24 37 1 25 27 1 26 37 1 27 28 1 28 35 1 29 30 1 30 31 1 30 38 1 31 36 1 32 33 1 32 34 1 33 38 1 34 37 1 35 36 1 38 39 1', '39 45 H 17.75 -14.05 H 19.02 -15.34 H 16.56 -15.34 H 19.05 -7.94 H 18.01 -9.88 H 19.02 -11.93 C:14 17.47 -5.59 C:18 16.50 -8.54 C:26 20.99 -9.83 C:20 15.28 -13.57 O 14.06 -12.93 O 20.59 -5.59 O 21.68 -11.02 C:122 12.86 -16.47 C:129 14.06 -17.22 C:127 16.56 -17.22 C:40 12.86 -15.03 C:35 17.75 -16.47 C:43 20.30 -14.71 C:33 16.56 -12.93 O 20.18 -8.09 O 17.75 -13.48 O 17.75 -10.92 C:210 14.06 -14.31 C:179 19.74 -6.76 C:141 15.28 -16.47 C:43 18.33 -6.76 C:42 17.89 -8.09 C:79 21.09 -13.57 C:60 20.30 -12.49 C:69 20.30 -11.02 C:37 17.75 -15.03 C:39 19.02 -14.31 C:37 16.56 -14.31 C:82 19.02 -8.95 C:80 19.02 -10.28 C:53 15.28 -15.03 C:40 19.02 -12.93 C:105 17.75 -12.21 32 1 -1 33 2 -2 34 3 -2 35 4 -2 36 5 -1 38 6 -2 27 7 -1 28 8 -2 31 9 -1 37 10 -1 11 24 2 12 25 2 31 13 -2 14 15 2 14 17 1 15 26 1 16 18 1 16 26 2 17 24 1 18 32 1 19 29 1 19 33 1 20 34 1 20 39 1 21 25 1 21 35 1 29 22 -1 39 22 -1 23 36 1 23 39 1 24 37 1 25 27 1 26 37 1 27 28 1 28 35 1 29 30 1 30 31 1 30 38 1 31 36 1 32 33 1 32 34 1 33 38 1 34 37 1 35 36 1 38 39 1', 'C27H34O6', 454.333, 'P', 'jo03_2350_2', 5029, '', '', '1', 34, NULL, NULL),
(20108, 'Subtrifloralactones B', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@@:8]23[CH2:7][CH:6]=[C:5]1[CH:4]=[CH:3][CH2:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][C@@:12]47O[C@@H:16]5[CH2:15][C@:14]3([H])[C@:13]4([H])[CH:17]5[C@@:20]([CH3:21])(O)[C@@:22]([H])([C@:23]6([H])O[C:26](=O)[C@H:25]([CH3:27])[C@H:24]6[CH3:28])O7', '[H][C@@]23CC=C1C=CCC(=O)[C@]1(C)[C@@]2([H])C[C@@]47O[C@@H]5C[C@]3([H])[C@]4([H])C5[C@@](C)(O)[C@@]([H])([C@]6([H])OC(=O)[C@H](C)[C@H]6C)O7', '[H][C@@:36]23[CH2:35][CH:127]=[C:141]1[CH:129]=[CH:122][CH2:40][C:210](=O)[C@:53]1([CH3:20])[C@@:36]2([H])[CH2:32][C@@:105]47O[C@@H:79]5[CH2:42][C@:38]3([H])[C@:39]4([H])[CH:59]5[C@@:70]([CH3:26])(O)[C@@:79]([H])([C@:81]6([H])O[C:179](=O)[C@H:42]([CH3:14])[C@H:43]6[CH3:18])O7', '39 45 H 17.75 -14.05 H 19.02 -15.34 H 16.56 -15.34 H 19.05 -7.94 H 18.01 -9.88 H 19.02 -11.93 C:27 17.47 -5.59 C:28 16.50 -8.54 C:21 20.99 -9.83 C:19 15.28 -13.57 O 14.06 -12.93 O 20.59 -5.59 O 21.68 -11.02 C:3 12.86 -16.47 C:4 14.06 -17.22 C:6 16.56 -17.22 C:2 12.86 -15.03 C:7 17.75 -16.47 C:15 20.30 -14.71 C:11 16.56 -12.93 O 20.18 -8.09 O 17.75 -13.48 O 17.75 -10.92 C:1 14.06 -14.31 C:26 19.74 -6.76 C:5 15.28 -16.47 C:25 18.33 -6.76 C:24 17.89 -8.09 C:16 21.09 -13.57 C:17 20.30 -12.49 C:20 20.30 -11.02 C:8 17.75 -15.03 C:14 19.02 -14.31 C:9 16.56 -14.31 C:23 19.02 -8.95 C:22 19.02 -10.28 C:10 15.28 -15.03 C:13 19.02 -12.93 C:12 17.75 -12.21 32 1 -1 33 2 -2 34 3 -2 35 4 -2 36 5 -1 38 6 -2 27 7 -1 28 8 -2 31 9 -1 37 10 -1 11 24 2 12 25 2 31 13 -2 14 15 2 14 17 1 15 26 1 16 18 1 16 26 2 17 24 1 18 32 1 19 29 1 19 33 1 20 34 1 20 39 1 21 25 1 21 35 1 29 22 -1 39 22 -1 23 36 1 23 39 1 24 37 1 25 27 1 26 37 1 27 28 1 28 35 1 29 30 1 30 31 1 30 38 1 31 36 1 32 33 1 32 34 1 33 38 1 34 37 1 35 36 1 38 39 1', '39 45 H 17.75 -14.05 H 19.02 -15.34 H 16.56 -15.34 H 19.05 -7.94 H 18.01 -9.88 H 19.02 -11.93 C 17.47 -5.59 C 16.50 -8.54 C 20.99 -9.83 C 15.28 -13.57 O 14.06 -12.93 O 20.59 -5.59 O 21.68 -11.02 C 12.86 -16.47 C 14.06 -17.22 C 16.56 -17.22 C 12.86 -15.03 C 17.75 -16.47 C 20.30 -14.71 C 16.56 -12.93 O 20.18 -8.09 O 17.75 -13.48 O 17.75 -10.92 C 14.06 -14.31 C 19.74 -6.76 C 15.28 -16.47 C 18.33 -6.76 C 17.89 -8.09 C 21.09 -13.57 C 20.30 -12.49 C 20.30 -11.02 C 17.75 -15.03 C 19.02 -14.31 C 16.56 -14.31 C 19.02 -8.95 C 19.02 -10.28 C 15.28 -15.03 C 19.02 -12.93 C 17.75 -12.21 32 1 -1 33 2 -2 34 3 -2 35 4 -2 36 5 -1 38 6 -2 27 7 -1 28 8 -2 31 9 -1 37 10 -1 11 24 2 12 25 2 31 13 -2 14 15 2 14 17 1 15 26 1 16 18 1 16 26 2 17 24 1 18 32 1 19 29 1 19 33 1 20 34 1 20 39 1 21 25 1 21 35 1 29 22 -1 39 22 -1 23 36 1 23 39 1 24 37 1 25 27 1 26 37 1 27 28 1 28 35 1 29 30 1 30 31 1 30 38 1 31 36 1 32 33 1 32 34 1 33 38 1 34 37 1 35 36 1 38 39 1', '39 45 H 17.75 -14.05 H 19.02 -15.34 H 16.56 -15.34 H 19.05 -7.94 H 18.01 -9.88 H 19.02 -11.93 C:14 17.47 -5.59 C:18 16.50 -8.54 C:26 20.99 -9.83 C:20 15.28 -13.57 O 14.06 -12.93 O 20.59 -5.59 O 21.68 -11.02 C:122 12.86 -16.47 C:129 14.06 -17.22 C:127 16.56 -17.22 C:40 12.86 -15.03 C:35 17.75 -16.47 C:42 20.30 -14.71 C:32 16.56 -12.93 O 20.18 -8.09 O 17.75 -13.48 O 17.75 -10.92 C:210 14.06 -14.31 C:179 19.74 -6.76 C:141 15.28 -16.47 C:42 18.33 -6.76 C:43 17.89 -8.09 C:79 21.09 -13.57 C:59 20.30 -12.49 C:70 20.30 -11.02 C:36 17.75 -15.03 C:38 19.02 -14.31 C:36 16.56 -14.31 C:81 19.02 -8.95 C:79 19.02 -10.28 C:53 15.28 -15.03 C:39 19.02 -12.93 C:105 17.75 -12.21 32 1 -1 33 2 -2 34 3 -2 35 4 -2 36 5 -1 38 6 -2 27 7 -1 28 8 -2 31 9 -1 37 10 -1 11 24 2 12 25 2 31 13 -2 14 15 2 14 17 1 15 26 1 16 18 1 16 26 2 17 24 1 18 32 1 19 29 1 19 33 1 20 34 1 20 39 1 21 25 1 21 35 1 29 22 -1 39 22 -1 23 36 1 23 39 1 24 37 1 25 27 1 26 37 1 27 28 1 28 35 1 29 30 1 30 31 1 30 38 1 31 36 1 32 33 1 32 34 1 33 38 1 34 37 1 35 36 1 38 39 1', 'C27H34O6', 454.333, 'C', 'jo03_2350_2', 5029, '', '', '1', 34, NULL, NULL),
(20109, 'Subtrifloralactones C', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@@:8]23[CH2:7][CH:6]=[C:5]1[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][C@@:12]47O[C@@H:16]5[CH2:15][C@:14]3(O)[C@:13]4([H])[CH:17]5[C@@:20]([CH3:21])(O)[C@@:22]([H])([C@:23]6([H])O[C:26](=O)[C@H:25]([CH3:27])[C@H:24]6[CH3:28])O7', '[H][C@@]23CC=C1CC=CC(=O)[C@]1(C)[C@@]2([H])C[C@@]47O[C@@H]5C[C@]3(O)[C@]4([H])C5[C@@](C)(O)[C@@]([H])([C@]6([H])OC(=O)[C@H](C)[C@H]6C)O7', '[H][C@@:38]23[CH2:36][CH:125]=[C:136]1[CH2:33][CH:146]=[CH:128][C:204](=O)[C@:52]1([CH3:19])[C@@:37]2([H])[CH2:33][C@@:103]47O[C@@H:77]5[CH2:43][C@:80]3(O)[C@:44]4([H])[CH:59]5[C@@:71]([CH3:26])(O)[C@@:79]([H])([C@:82]6([H])O[C:179](=O)[C@H:42]([CH3:14])[C@H:43]6[CH3:18])O7', '39 45 H 17.70 -14.08 H 16.52 -15.36 H 18.97 -8.01 H 17.96 -9.93 H 18.96 -11.97 C:27 17.42 -5.67 C:28 16.46 -8.60 C:21 20.92 -9.88 C:19 15.25 -13.60 O 14.03 -12.97 O 20.53 -5.67 O 21.61 -11.07 O 18.97 -15.73 C:3 12.84 -16.49 C:2 12.84 -15.05 C:6 16.52 -17.23 C:4 14.03 -17.23 C:7 17.70 -16.49 C:15 20.24 -14.74 C:11 16.52 -12.97 O 20.12 -8.15 O 17.70 -13.51 O 17.70 -10.97 C:1 14.03 -14.34 C:26 19.68 -6.83 C:5 15.25 -16.49 C:25 18.28 -6.83 C:24 17.84 -8.15 C:16 21.02 -13.60 C:17 20.24 -12.53 C:20 20.24 -11.07 C:8 17.70 -15.05 C:9 16.52 -14.34 C:23 18.97 -9.01 C:22 18.97 -10.33 C:10 15.25 -15.05 C:13 18.97 -12.97 C:14 18.97 -14.34 C:12 17.70 -12.25 32 1 -1 33 2 -2 34 3 -2 35 4 -1 37 5 -2 27 6 -1 28 7 -2 31 8 -1 36 9 -1 10 24 2 11 25 2 31 12 -2 38 13 -2 14 15 2 14 17 1 15 24 1 16 18 1 16 26 2 17 26 1 18 32 1 19 29 1 19 38 1 20 33 1 20 39 1 21 25 1 21 34 1 29 22 -1 39 22 -1 23 35 1 23 39 1 24 36 1 25 27 1 26 36 1 27 28 1 28 34 1 29 30 1 30 31 1 30 37 1 31 35 1 32 33 1 32 38 1 33 36 1 34 35 1 37 38 1 37 39 1', '39 45 H 17.70 -14.08 H 16.52 -15.36 H 18.97 -8.01 H 17.96 -9.93 H 18.96 -11.97 C 17.42 -5.67 C 16.46 -8.60 C 20.92 -9.88 C 15.25 -13.60 O 14.03 -12.97 O 20.53 -5.67 O 21.61 -11.07 O 18.97 -15.73 C 12.84 -16.49 C 12.84 -15.05 C 16.52 -17.23 C 14.03 -17.23 C 17.70 -16.49 C 20.24 -14.74 C 16.52 -12.97 O 20.12 -8.15 O 17.70 -13.51 O 17.70 -10.97 C 14.03 -14.34 C 19.68 -6.83 C 15.25 -16.49 C 18.28 -6.83 C 17.84 -8.15 C 21.02 -13.60 C 20.24 -12.53 C 20.24 -11.07 C 17.70 -15.05 C 16.52 -14.34 C 18.97 -9.01 C 18.97 -10.33 C 15.25 -15.05 C 18.97 -12.97 C 18.97 -14.34 C 17.70 -12.25 32 1 -1 33 2 -2 34 3 -2 35 4 -1 37 5 -2 27 6 -1 28 7 -2 31 8 -1 36 9 -1 10 24 2 11 25 2 31 12 -2 38 13 -2 14 15 2 14 17 1 15 24 1 16 18 1 16 26 2 17 26 1 18 32 1 19 29 1 19 38 1 20 33 1 20 39 1 21 25 1 21 34 1 29 22 -1 39 22 -1 23 35 1 23 39 1 24 36 1 25 27 1 26 36 1 27 28 1 28 34 1 29 30 1 30 31 1 30 37 1 31 35 1 32 33 1 32 38 1 33 36 1 34 35 1 37 38 1 37 39 1', '39 45 H 17.70 -14.08 H 16.52 -15.36 H 18.97 -8.01 H 17.96 -9.93 H 18.96 -11.97 C:14 17.42 -5.67 C:18 16.46 -8.60 C:26 20.92 -9.88 C:19 15.25 -13.60 O 14.03 -12.97 O 20.53 -5.67 O 21.61 -11.07 O 18.97 -15.73 C:146 12.84 -16.49 C:128 12.84 -15.05 C:125 16.52 -17.23 C:33 14.03 -17.23 C:36 17.70 -16.49 C:43 20.24 -14.74 C:33 16.52 -12.97 O 20.12 -8.15 O 17.70 -13.51 O 17.70 -10.97 C:204 14.03 -14.34 C:179 19.68 -6.83 C:136 15.25 -16.49 C:42 18.28 -6.83 C:43 17.84 -8.15 C:77 21.02 -13.60 C:59 20.24 -12.53 C:71 20.24 -11.07 C:38 17.70 -15.05 C:37 16.52 -14.34 C:82 18.97 -9.01 C:79 18.97 -10.33 C:52 15.25 -15.05 C:44 18.97 -12.97 C:80 18.97 -14.34 C:103 17.70 -12.25 32 1 -1 33 2 -2 34 3 -2 35 4 -1 37 5 -2 27 6 -1 28 7 -2 31 8 -1 36 9 -1 10 24 2 11 25 2 31 12 -2 38 13 -2 14 15 2 14 17 1 15 24 1 16 18 1 16 26 2 17 26 1 18 32 1 19 29 1 19 38 1 20 33 1 20 39 1 21 25 1 21 34 1 29 22 -1 39 22 -1 23 35 1 23 39 1 24 36 1 25 27 1 26 36 1 27 28 1 28 34 1 29 30 1 30 31 1 30 37 1 31 35 1 32 33 1 32 38 1 33 36 1 34 35 1 37 38 1 37 39 1', 'C27H34O7', 470.324, 'P', 'jo03_2350_3', 5029, '', '', '1', 34, NULL, NULL),
(20110, 'Subtrifloralactones C', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@@:8]23[CH2:7][CH:6]=[C:5]1[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][C@@:12]47O[C@@H:16]5[CH2:15][C@:14]3(O)[C@:13]4([H])[CH:17]5[C@@:20]([CH3:21])(O)[C@@:22]([H])([C@:23]6([H])O[C:26](=O)[C@H:25]([CH3:27])[C@H:24]6[CH3:28])O7', '[H][C@@]23CC=C1CC=CC(=O)[C@]1(C)[C@@]2([H])C[C@@]47O[C@@H]5C[C@]3(O)[C@]4([H])C5[C@@](C)(O)[C@@]([H])([C@]6([H])OC(=O)[C@H](C)[C@H]6C)O7', '[H][C@@:38]23[CH2:36][CH:125]=[C:136]1[CH2:33][CH:146]=[CH:128][C:204](=O)[C@:51]1([CH3:19])[C@@:37]2([H])[CH2:32][C@@:102]47O[C@@H:77]5[CH2:43][C@:79]3(O)[C@:43]4([H])[CH:59]5[C@@:72]([CH3:27])(O)[C@@:79]([H])([C@:82]6([H])O[C:179](=O)[C@H:42]([CH3:13])[C@H:44]6[CH3:18])O7', '39 45 H 17.70 -14.08 H 16.52 -15.36 H 18.97 -8.01 H 17.96 -9.93 H 18.96 -11.97 C:27 17.42 -5.67 C:28 16.46 -8.60 C:21 20.92 -9.88 C:19 15.25 -13.60 O 14.03 -12.97 O 20.53 -5.67 O 21.61 -11.07 O 18.97 -15.73 C:3 12.84 -16.49 C:2 12.84 -15.05 C:6 16.52 -17.23 C:4 14.03 -17.23 C:7 17.70 -16.49 C:15 20.24 -14.74 C:11 16.52 -12.97 O 20.12 -8.15 O 17.70 -13.51 O 17.70 -10.97 C:1 14.03 -14.34 C:26 19.68 -6.83 C:5 15.25 -16.49 C:25 18.28 -6.83 C:24 17.84 -8.15 C:16 21.02 -13.60 C:17 20.24 -12.53 C:20 20.24 -11.07 C:8 17.70 -15.05 C:9 16.52 -14.34 C:23 18.97 -9.01 C:22 18.97 -10.33 C:10 15.25 -15.05 C:13 18.97 -12.97 C:14 18.97 -14.34 C:12 17.70 -12.25 32 1 -1 33 2 -2 34 3 -2 35 4 -1 37 5 -2 27 6 -1 28 7 -2 31 8 -1 36 9 -1 10 24 2 11 25 2 31 12 -2 38 13 -2 14 15 2 14 17 1 15 24 1 16 18 1 16 26 2 17 26 1 18 32 1 19 29 1 19 38 1 20 33 1 20 39 1 21 25 1 21 34 1 29 22 -1 39 22 -1 23 35 1 23 39 1 24 36 1 25 27 1 26 36 1 27 28 1 28 34 1 29 30 1 30 31 1 30 37 1 31 35 1 32 33 1 32 38 1 33 36 1 34 35 1 37 38 1 37 39 1', '39 45 H 17.70 -14.08 H 16.52 -15.36 H 18.97 -8.01 H 17.96 -9.93 H 18.96 -11.97 C 17.42 -5.67 C 16.46 -8.60 C 20.92 -9.88 C 15.25 -13.60 O 14.03 -12.97 O 20.53 -5.67 O 21.61 -11.07 O 18.97 -15.73 C 12.84 -16.49 C 12.84 -15.05 C 16.52 -17.23 C 14.03 -17.23 C 17.70 -16.49 C 20.24 -14.74 C 16.52 -12.97 O 20.12 -8.15 O 17.70 -13.51 O 17.70 -10.97 C 14.03 -14.34 C 19.68 -6.83 C 15.25 -16.49 C 18.28 -6.83 C 17.84 -8.15 C 21.02 -13.60 C 20.24 -12.53 C 20.24 -11.07 C 17.70 -15.05 C 16.52 -14.34 C 18.97 -9.01 C 18.97 -10.33 C 15.25 -15.05 C 18.97 -12.97 C 18.97 -14.34 C 17.70 -12.25 32 1 -1 33 2 -2 34 3 -2 35 4 -1 37 5 -2 27 6 -1 28 7 -2 31 8 -1 36 9 -1 10 24 2 11 25 2 31 12 -2 38 13 -2 14 15 2 14 17 1 15 24 1 16 18 1 16 26 2 17 26 1 18 32 1 19 29 1 19 38 1 20 33 1 20 39 1 21 25 1 21 34 1 29 22 -1 39 22 -1 23 35 1 23 39 1 24 36 1 25 27 1 26 36 1 27 28 1 28 34 1 29 30 1 30 31 1 30 37 1 31 35 1 32 33 1 32 38 1 33 36 1 34 35 1 37 38 1 37 39 1', '39 45 H 17.70 -14.08 H 16.52 -15.36 H 18.97 -8.01 H 17.96 -9.93 H 18.96 -11.97 C:13 17.42 -5.67 C:18 16.46 -8.60 C:27 20.92 -9.88 C:19 15.25 -13.60 O 14.03 -12.97 O 20.53 -5.67 O 21.61 -11.07 O 18.97 -15.73 C:146 12.84 -16.49 C:128 12.84 -15.05 C:125 16.52 -17.23 C:33 14.03 -17.23 C:36 17.70 -16.49 C:43 20.24 -14.74 C:32 16.52 -12.97 O 20.12 -8.15 O 17.70 -13.51 O 17.70 -10.97 C:204 14.03 -14.34 C:179 19.68 -6.83 C:136 15.25 -16.49 C:42 18.28 -6.83 C:44 17.84 -8.15 C:77 21.02 -13.60 C:59 20.24 -12.53 C:72 20.24 -11.07 C:38 17.70 -15.05 C:37 16.52 -14.34 C:82 18.97 -9.01 C:79 18.97 -10.33 C:51 15.25 -15.05 C:43 18.97 -12.97 C:79 18.97 -14.34 C:102 17.70 -12.25 32 1 -1 33 2 -2 34 3 -2 35 4 -1 37 5 -2 27 6 -1 28 7 -2 31 8 -1 36 9 -1 10 24 2 11 25 2 31 12 -2 38 13 -2 14 15 2 14 17 1 15 24 1 16 18 1 16 26 2 17 26 1 18 32 1 19 29 1 19 38 1 20 33 1 20 39 1 21 25 1 21 34 1 29 22 -1 39 22 -1 23 35 1 23 39 1 24 36 1 25 27 1 26 36 1 27 28 1 28 34 1 29 30 1 30 31 1 30 37 1 31 35 1 32 33 1 32 38 1 33 36 1 34 35 1 37 38 1 37 39 1', 'C27H34O7', 470.324, 'C', 'jo03_2350_3', 5029, '', '', '1', 34, 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
(20111, 'Subtrifloralactones D', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@:20]([CH3:21])(O)[C@@:17]4([H])[C@@H:16](O)[CH2:15][C@@:14]3([H])[C@:8]2([H])[CH2:7][CH:6]=[C:5]1[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][C:12](=O)[C@@:13]34[H])[CH2:23][C@H:24]([CH3:28])[C@@H:25]([CH3:27])[C:26](=O)O5', '[H][C@]5([C@](C)(O)[C@@]4([H])[C@@H](O)C[C@@]3([H])[C@]2([H])CC=C1CC=CC(=O)[C@]1(C)[C@@]2([H])CC(=O)[C@@]34[H])C[C@H](C)[C@@H](C)C(=O)O5', '[H][C@:80]5([C@:75]([CH3:23])(O)[C@@:9999]4([H])[C@@H:73](O)[CH2:41][C@@:51]3([H])[C@:39]2([H])[CH2:30][CH:124]=[C:136]1[CH2:33][CH:146]=[CH:128][C:203](=O)[C@:51]1([CH3:19])[C@@:46]2([H])[CH2:45][C:210](=O)[C@@:57]34[H])[CH2:31][C@H:31]([CH3:21])[C@@H:41]([CH3:15])[C:176](=O)O5', '39 43 H 19.98 -10.60 H 15.49 -12.80 H 14.22 -14.24 H 16.81 -14.24 H 16.81 -10.67 H 17.81 -12.27 C:28 22.25 -6.60 C:27 24.16 -8.69 C:21 18.25 -8.50 C:19 12.89 -12.43 O 11.64 -11.76 O 15.49 -9.58 O 23.30 -11.39 O 20.37 -12.43 O 17.23 -9.25 C:3 10.37 -15.44 C:2 10.37 -13.93 C:6 14.22 -16.20 C:4 11.64 -16.20 C:7 15.49 -15.44 C:11 14.22 -11.73 C:23 20.43 -8.24 C:15 18.13 -13.58 O 20.97 -10.67 C:1 11.64 -13.16 C:12 15.49 -10.98 C:26 22.35 -10.36 C:5 12.89 -15.44 C:24 21.81 -7.94 C:25 22.77 -8.98 C:16 18.97 -12.43 C:22 19.98 -9.58 C:20 18.56 -9.88 C:8 15.49 -13.93 C:9 14.22 -13.16 C:14 16.81 -13.16 C:10 12.89 -13.93 C:13 16.81 -11.73 C:17 18.13 -11.27 32 1 -2 34 2 -1 35 3 -2 36 4 -2 38 5 -1 39 6 -2 29 7 -2 30 8 -1 33 9 -2 37 10 -1 11 25 2 12 26 2 13 27 2 31 14 -1 33 15 -1 16 17 2 16 19 1 17 25 1 18 20 1 18 28 2 19 28 1 20 34 1 21 26 1 21 35 1 22 29 1 22 32 1 23 31 1 23 36 1 24 27 1 24 32 1 25 37 1 26 38 1 27 30 1 28 37 1 29 30 1 31 39 1 32 33 1 33 39 1 34 35 1 34 36 1 35 37 1 36 38 1 38 39 1', '39 43 H 19.98 -10.60 H 15.49 -12.80 H 14.22 -14.24 H 16.81 -14.24 H 16.81 -10.67 H 17.81 -12.27 C 22.25 -6.60 C 24.16 -8.69 C 18.25 -8.50 C 12.89 -12.43 O 11.64 -11.76 O 15.49 -9.58 O 23.30 -11.39 O 20.37 -12.43 O 17.23 -9.25 C 10.37 -15.44 C 10.37 -13.93 C 14.22 -16.20 C 11.64 -16.20 C 15.49 -15.44 C 14.22 -11.73 C 20.43 -8.24 C 18.13 -13.58 O 20.97 -10.67 C 11.64 -13.16 C 15.49 -10.98 C 22.35 -10.36 C 12.89 -15.44 C 21.81 -7.94 C 22.77 -8.98 C 18.97 -12.43 C 19.98 -9.58 C 18.56 -9.88 C 15.49 -13.93 C 14.22 -13.16 C 16.81 -13.16 C 12.89 -13.93 C 16.81 -11.73 C 18.13 -11.27 32 1 -2 34 2 -1 35 3 -2 36 4 -2 38 5 -1 39 6 -2 29 7 -2 30 8 -1 33 9 -2 37 10 -1 11 25 2 12 26 2 13 27 2 31 14 -1 33 15 -1 16 17 2 16 19 1 17 25 1 18 20 1 18 28 2 19 28 1 20 34 1 21 26 1 21 35 1 22 29 1 22 32 1 23 31 1 23 36 1 24 27 1 24 32 1 25 37 1 26 38 1 27 30 1 28 37 1 29 30 1 31 39 1 32 33 1 33 39 1 34 35 1 34 36 1 35 37 1 36 38 1 38 39 1', '39 43 H 19.98 -10.60 H 15.49 -12.80 H 14.22 -14.24 H 16.81 -14.24 H 16.81 -10.67 H 17.81 -12.27 C:21 22.25 -6.60 C:15 24.16 -8.69 C:23 18.25 -8.50 C:19 12.89 -12.43 O 11.64 -11.76 O 15.49 -9.58 O 23.30 -11.39 O 20.37 -12.43 O 17.23 -9.25 C:146 10.37 -15.44 C:128 10.37 -13.93 C:124 14.22 -16.20 C:33 11.64 -16.20 C:30 15.49 -15.44 C:45 14.22 -11.73 C:31 20.43 -8.24 C:41 18.13 -13.58 O 20.97 -10.67 C:203 11.64 -13.16 C:210 15.49 -10.98 C:176 22.35 -10.36 C:136 12.89 -15.44 C:31 21.81 -7.94 C:41 22.77 -8.98 C:73 18.97 -12.43 C:80 19.98 -9.58 C:75 18.56 -9.88 C:39 15.49 -13.93 C:46 14.22 -13.16 C:51 16.81 -13.16 C:51 12.89 -13.93 C:57 16.81 -11.73 C 18.13 -11.27 32 1 -2 34 2 -1 35 3 -2 36 4 -2 38 5 -1 39 6 -2 29 7 -2 30 8 -1 33 9 -2 37 10 -1 11 25 2 12 26 2 13 27 2 31 14 -1 33 15 -1 16 17 2 16 19 1 17 25 1 18 20 1 18 28 2 19 28 1 20 34 1 21 26 1 21 35 1 22 29 1 22 32 1 23 31 1 23 36 1 24 27 1 24 32 1 25 37 1 26 38 1 27 30 1 28 37 1 29 30 1 31 39 1 32 33 1 33 39 1 34 35 1 34 36 1 35 37 1 36 38 1 38 39 1', 'C27H36O6', 456.333, 'P', 'jo03_2350_4', 5029, '', '', '1', 34, NULL, NULL),
(20112, 'Subtrifloralactones D', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@:20]([CH3:21])(O)[C@@:17]4([H])[C@@H:16](O)[CH2:15][C@@:14]3([H])[C@:8]2([H])[CH2:7][CH:6]=[C:5]1[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][C:12](=O)[C@@:13]34[H])[CH2:23][C@H:24]([CH3:28])[C@@H:25]([CH3:27])[C:26](=O)O5', '[H][C@]5([C@](C)(O)[C@@]4([H])[C@@H](O)C[C@@]3([H])[C@]2([H])CC=C1CC=CC(=O)[C@]1(C)[C@@]2([H])CC(=O)[C@@]34[H])C[C@H](C)[C@@H](C)C(=O)O5', '[H][C@:80]5([C@:76]([CH3:22])(O)[C@@:47]4([H])[C@@H:74](O)[CH2:40][C@@:50]3([H])[C@:39]2([H])[CH2:30][CH:124]=[C:136]1[CH2:33][CH:145]=[CH:128][C:203](=O)[C@:51]1([CH3:19])[C@@:46]2([H])[CH2:44][C:211](=O)[C@@:57]34[H])[CH2:30][C@H:31]([CH3:21])[C@@H:41]([CH3:14])[C:176](=O)O5', '39 43 H 19.98 -10.60 H 15.49 -12.80 H 14.22 -14.24 H 16.81 -14.24 H 16.81 -10.67 H 17.81 -12.27 C:28 22.25 -6.60 C:27 24.16 -8.69 C:21 18.25 -8.50 C:19 12.89 -12.43 O 11.64 -11.76 O 15.49 -9.58 O 23.30 -11.39 O 20.37 -12.43 O 17.23 -9.25 C:3 10.37 -15.44 C:2 10.37 -13.93 C:6 14.22 -16.20 C:4 11.64 -16.20 C:7 15.49 -15.44 C:11 14.22 -11.73 C:23 20.43 -8.24 C:15 18.13 -13.58 O 20.97 -10.67 C:1 11.64 -13.16 C:12 15.49 -10.98 C:26 22.35 -10.36 C:5 12.89 -15.44 C:24 21.81 -7.94 C:25 22.77 -8.98 C:16 18.97 -12.43 C:22 19.98 -9.58 C:20 18.56 -9.88 C:8 15.49 -13.93 C:9 14.22 -13.16 C:14 16.81 -13.16 C:10 12.89 -13.93 C:13 16.81 -11.73 C:17 18.13 -11.27 32 1 -2 34 2 -1 35 3 -2 36 4 -2 38 5 -1 39 6 -2 29 7 -2 30 8 -1 33 9 -2 37 10 -1 11 25 2 12 26 2 13 27 2 31 14 -1 33 15 -1 16 17 2 16 19 1 17 25 1 18 20 1 18 28 2 19 28 1 20 34 1 21 26 1 21 35 1 22 29 1 22 32 1 23 31 1 23 36 1 24 27 1 24 32 1 25 37 1 26 38 1 27 30 1 28 37 1 29 30 1 31 39 1 32 33 1 33 39 1 34 35 1 34 36 1 35 37 1 36 38 1 38 39 1', '39 43 H 19.98 -10.60 H 15.49 -12.80 H 14.22 -14.24 H 16.81 -14.24 H 16.81 -10.67 H 17.81 -12.27 C 22.25 -6.60 C 24.16 -8.69 C 18.25 -8.50 C 12.89 -12.43 O 11.64 -11.76 O 15.49 -9.58 O 23.30 -11.39 O 20.37 -12.43 O 17.23 -9.25 C 10.37 -15.44 C 10.37 -13.93 C 14.22 -16.20 C 11.64 -16.20 C 15.49 -15.44 C 14.22 -11.73 C 20.43 -8.24 C 18.13 -13.58 O 20.97 -10.67 C 11.64 -13.16 C 15.49 -10.98 C 22.35 -10.36 C 12.89 -15.44 C 21.81 -7.94 C 22.77 -8.98 C 18.97 -12.43 C 19.98 -9.58 C 18.56 -9.88 C 15.49 -13.93 C 14.22 -13.16 C 16.81 -13.16 C 12.89 -13.93 C 16.81 -11.73 C 18.13 -11.27 32 1 -2 34 2 -1 35 3 -2 36 4 -2 38 5 -1 39 6 -2 29 7 -2 30 8 -1 33 9 -2 37 10 -1 11 25 2 12 26 2 13 27 2 31 14 -1 33 15 -1 16 17 2 16 19 1 17 25 1 18 20 1 18 28 2 19 28 1 20 34 1 21 26 1 21 35 1 22 29 1 22 32 1 23 31 1 23 36 1 24 27 1 24 32 1 25 37 1 26 38 1 27 30 1 28 37 1 29 30 1 31 39 1 32 33 1 33 39 1 34 35 1 34 36 1 35 37 1 36 38 1 38 39 1', '39 43 H 19.98 -10.60 H 15.49 -12.80 H 14.22 -14.24 H 16.81 -14.24 H 16.81 -10.67 H 17.81 -12.27 C:21 22.25 -6.60 C:14 24.16 -8.69 C:22 18.25 -8.50 C:19 12.89 -12.43 O 11.64 -11.76 O 15.49 -9.58 O 23.30 -11.39 O 20.37 -12.43 O 17.23 -9.25 C:145 10.37 -15.44 C:128 10.37 -13.93 C:124 14.22 -16.20 C:33 11.64 -16.20 C:30 15.49 -15.44 C:44 14.22 -11.73 C:30 20.43 -8.24 C:40 18.13 -13.58 O 20.97 -10.67 C:203 11.64 -13.16 C:211 15.49 -10.98 C:176 22.35 -10.36 C:136 12.89 -15.44 C:31 21.81 -7.94 C:41 22.77 -8.98 C:74 18.97 -12.43 C:80 19.98 -9.58 C:76 18.56 -9.88 C:39 15.49 -13.93 C:46 14.22 -13.16 C:50 16.81 -13.16 C:51 12.89 -13.93 C:57 16.81 -11.73 C:47 18.13 -11.27 32 1 -2 34 2 -1 35 3 -2 36 4 -2 38 5 -1 39 6 -2 29 7 -2 30 8 -1 33 9 -2 37 10 -1 11 25 2 12 26 2 13 27 2 31 14 -1 33 15 -1 16 17 2 16 19 1 17 25 1 18 20 1 18 28 2 19 28 1 20 34 1 21 26 1 21 35 1 22 29 1 22 32 1 23 31 1 23 36 1 24 27 1 24 32 1 25 37 1 26 38 1 27 30 1 28 37 1 29 30 1 31 39 1 32 33 1 33 39 1 34 35 1 34 36 1 35 37 1 36 38 1 38 39 1', 'C27H36O6', 456.333, 'C', 'jo03_2350_4', 5029, '', '', '1', 34, NULL, NULL),
(20113, 'Subtrifloralactones E', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@:20]([CH3:21])(O)[C@@:17]4([H])[C@@H:16](O)[CH2:15][C@@:14]3([H])[C@:8]2([H])[CH2:7][CH:6]=[C:5]1[CH:4]=[CH:3][CH2:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][C:12](=O)[C@@:13]34[H])[CH2:23][C@H:24]([CH3:28])[C@@H:25]([CH3:27])[C:26](=O)O5', '[H][C@]5([C@](C)(O)[C@@]4([H])[C@@H](O)C[C@@]3([H])[C@]2([H])CC=C1C=CCC(=O)[C@]1(C)[C@@]2([H])CC(=O)[C@@]34[H])C[C@H](C)[C@@H](C)C(=O)O5', '[H][C@:81]5([C@:75]([CH3:23])(O)[C@@:9999]4([H])[C@@H:72](O)[CH2:41][C@@:52]3([H])[C@:38]2([H])[CH2:31][CH:127]=[C:141]1[CH:129]=[CH:123][CH2:40][C:209](=O)[C@:53]1([CH3:20])[C@@:45]2([H])[CH2:44][C:209](=O)[C@@:58]34[H])[CH2:31][C@H:31]([CH3:21])[C@@H:41]([CH3:15])[C:176](=O)O5', '39 43 H 19.98 -10.60 H 15.49 -12.80 H 14.22 -14.24 H 16.81 -14.24 H 16.81 -10.67 H 17.81 -12.27 C:28 22.25 -6.60 C:27 24.16 -8.69 C:21 18.25 -8.50 C:19 12.89 -12.43 O 11.64 -11.76 O 15.49 -9.58 O 23.30 -11.39 O 20.37 -12.43 O 17.23 -9.25 C:3 10.37 -15.44 C:4 11.64 -16.20 C:6 14.22 -16.20 C:2 10.37 -13.93 C:7 15.49 -15.44 C:11 14.22 -11.73 C:23 20.43 -8.24 C:15 18.13 -13.58 O 20.97 -10.67 C:1 11.64 -13.16 C:12 15.49 -10.98 C:26 22.35 -10.36 C:5 12.89 -15.44 C:24 21.81 -7.94 C:25 22.77 -8.98 C:16 18.97 -12.43 C:22 19.98 -9.58 C:20 18.56 -9.88 C:8 15.49 -13.93 C:9 14.22 -13.16 C:14 16.81 -13.16 C:10 12.89 -13.93 C:13 16.81 -11.73 C:17 18.13 -11.27 32 1 -2 34 2 -1 35 3 -2 36 4 -2 38 5 -1 39 6 -2 29 7 -2 30 8 -1 33 9 -2 37 10 -1 11 25 2 12 26 2 13 27 2 31 14 -1 33 15 -1 16 17 2 16 19 1 17 28 1 18 20 1 18 28 2 19 25 1 20 34 1 21 26 1 21 35 1 22 29 1 22 32 1 23 31 1 23 36 1 24 27 1 24 32 1 25 37 1 26 38 1 27 30 1 28 37 1 29 30 1 31 39 1 32 33 1 33 39 1 34 35 1 34 36 1 35 37 1 36 38 1 38 39 1', '39 43 H 19.98 -10.60 H 15.49 -12.80 H 14.22 -14.24 H 16.81 -14.24 H 16.81 -10.67 H 17.81 -12.27 C 22.25 -6.60 C 24.16 -8.69 C 18.25 -8.50 C 12.89 -12.43 O 11.64 -11.76 O 15.49 -9.58 O 23.30 -11.39 O 20.37 -12.43 O 17.23 -9.25 C 10.37 -15.44 C 11.64 -16.20 C 14.22 -16.20 C 10.37 -13.93 C 15.49 -15.44 C 14.22 -11.73 C 20.43 -8.24 C 18.13 -13.58 O 20.97 -10.67 C 11.64 -13.16 C 15.49 -10.98 C 22.35 -10.36 C 12.89 -15.44 C 21.81 -7.94 C 22.77 -8.98 C 18.97 -12.43 C 19.98 -9.58 C 18.56 -9.88 C 15.49 -13.93 C 14.22 -13.16 C 16.81 -13.16 C 12.89 -13.93 C 16.81 -11.73 C 18.13 -11.27 32 1 -2 34 2 -1 35 3 -2 36 4 -2 38 5 -1 39 6 -2 29 7 -2 30 8 -1 33 9 -2 37 10 -1 11 25 2 12 26 2 13 27 2 31 14 -1 33 15 -1 16 17 2 16 19 1 17 28 1 18 20 1 18 28 2 19 25 1 20 34 1 21 26 1 21 35 1 22 29 1 22 32 1 23 31 1 23 36 1 24 27 1 24 32 1 25 37 1 26 38 1 27 30 1 28 37 1 29 30 1 31 39 1 32 33 1 33 39 1 34 35 1 34 36 1 35 37 1 36 38 1 38 39 1', '39 43 H 19.98 -10.60 H 15.49 -12.80 H 14.22 -14.24 H 16.81 -14.24 H 16.81 -10.67 H 17.81 -12.27 C:21 22.25 -6.60 C:15 24.16 -8.69 C:23 18.25 -8.50 C:20 12.89 -12.43 O 11.64 -11.76 O 15.49 -9.58 O 23.30 -11.39 O 20.37 -12.43 O 17.23 -9.25 C:123 10.37 -15.44 C:129 11.64 -16.20 C:127 14.22 -16.20 C:40 10.37 -13.93 C:31 15.49 -15.44 C:44 14.22 -11.73 C:31 20.43 -8.24 C:41 18.13 -13.58 O 20.97 -10.67 C:209 11.64 -13.16 C:209 15.49 -10.98 C:176 22.35 -10.36 C:141 12.89 -15.44 C:31 21.81 -7.94 C:41 22.77 -8.98 C:72 18.97 -12.43 C:81 19.98 -9.58 C:75 18.56 -9.88 C:38 15.49 -13.93 C:45 14.22 -13.16 C:52 16.81 -13.16 C:53 12.89 -13.93 C:58 16.81 -11.73 C 18.13 -11.27 32 1 -2 34 2 -1 35 3 -2 36 4 -2 38 5 -1 39 6 -2 29 7 -2 30 8 -1 33 9 -2 37 10 -1 11 25 2 12 26 2 13 27 2 31 14 -1 33 15 -1 16 17 2 16 19 1 17 28 1 18 20 1 18 28 2 19 25 1 20 34 1 21 26 1 21 35 1 22 29 1 22 32 1 23 31 1 23 36 1 24 27 1 24 32 1 25 37 1 26 38 1 27 30 1 28 37 1 29 30 1 31 39 1 32 33 1 33 39 1 34 35 1 34 36 1 35 37 1 36 38 1 38 39 1', 'C27H36O6', 456.333, 'P', 'jo03_2350_5', 5029, '', '', '1', 34, NULL, NULL),
(20114, 'Subtrifloralactones E', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@:20]([CH3:21])(O)[C@@:17]4([H])[C@@H:16](O)[CH2:15][C@@:14]3([H])[C@:8]2([H])[CH2:7][CH:6]=[C:5]1[CH:4]=[CH:3][CH2:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][C:12](=O)[C@@:13]34[H])[CH2:23][C@H:24]([CH3:28])[C@@H:25]([CH3:27])[C:26](=O)O5', '[H][C@]5([C@](C)(O)[C@@]4([H])[C@@H](O)C[C@@]3([H])[C@]2([H])CC=C1C=CCC(=O)[C@]1(C)[C@@]2([H])CC(=O)[C@@]34[H])C[C@H](C)[C@@H](C)C(=O)O5', '[H][C@:80]5([C@:76]([CH3:22])(O)[C@@:47]4([H])[C@@H:74](O)[CH2:40][C@@:50]3([H])[C@:38]2([H])[CH2:30][CH:126]=[C:141]1[CH:129]=[CH:122][CH2:39][C:209](=O)[C@:52]1([CH3:20])[C@@:44]2([H])[CH2:43][C:211](=O)[C@@:57]34[H])[CH2:30][C@H:31]([CH3:21])[C@@H:41]([CH3:14])[C:176](=O)O5', '39 43 H 19.98 -10.60 H 15.49 -12.80 H 14.22 -14.24 H 16.81 -14.24 H 16.81 -10.67 H 17.81 -12.27 C:28 22.25 -6.60 C:27 24.16 -8.69 C:21 18.25 -8.50 C:19 12.89 -12.43 O 11.64 -11.76 O 15.49 -9.58 O 23.30 -11.39 O 20.37 -12.43 O 17.23 -9.25 C:3 10.37 -15.44 C:4 11.64 -16.20 C:6 14.22 -16.20 C:2 10.37 -13.93 C:7 15.49 -15.44 C:11 14.22 -11.73 C:23 20.43 -8.24 C:15 18.13 -13.58 O 20.97 -10.67 C:1 11.64 -13.16 C:12 15.49 -10.98 C:26 22.35 -10.36 C:5 12.89 -15.44 C:24 21.81 -7.94 C:25 22.77 -8.98 C:16 18.97 -12.43 C:22 19.98 -9.58 C:20 18.56 -9.88 C:8 15.49 -13.93 C:9 14.22 -13.16 C:14 16.81 -13.16 C:10 12.89 -13.93 C:13 16.81 -11.73 C:17 18.13 -11.27 32 1 -2 34 2 -1 35 3 -2 36 4 -2 38 5 -1 39 6 -2 29 7 -2 30 8 -1 33 9 -2 37 10 -1 11 25 2 12 26 2 13 27 2 31 14 -1 33 15 -1 16 17 2 16 19 1 17 28 1 18 20 1 18 28 2 19 25 1 20 34 1 21 26 1 21 35 1 22 29 1 22 32 1 23 31 1 23 36 1 24 27 1 24 32 1 25 37 1 26 38 1 27 30 1 28 37 1 29 30 1 31 39 1 32 33 1 33 39 1 34 35 1 34 36 1 35 37 1 36 38 1 38 39 1', '39 43 H 19.98 -10.60 H 15.49 -12.80 H 14.22 -14.24 H 16.81 -14.24 H 16.81 -10.67 H 17.81 -12.27 C 22.25 -6.60 C 24.16 -8.69 C 18.25 -8.50 C 12.89 -12.43 O 11.64 -11.76 O 15.49 -9.58 O 23.30 -11.39 O 20.37 -12.43 O 17.23 -9.25 C 10.37 -15.44 C 11.64 -16.20 C 14.22 -16.20 C 10.37 -13.93 C 15.49 -15.44 C 14.22 -11.73 C 20.43 -8.24 C 18.13 -13.58 O 20.97 -10.67 C 11.64 -13.16 C 15.49 -10.98 C 22.35 -10.36 C 12.89 -15.44 C 21.81 -7.94 C 22.77 -8.98 C 18.97 -12.43 C 19.98 -9.58 C 18.56 -9.88 C 15.49 -13.93 C 14.22 -13.16 C 16.81 -13.16 C 12.89 -13.93 C 16.81 -11.73 C 18.13 -11.27 32 1 -2 34 2 -1 35 3 -2 36 4 -2 38 5 -1 39 6 -2 29 7 -2 30 8 -1 33 9 -2 37 10 -1 11 25 2 12 26 2 13 27 2 31 14 -1 33 15 -1 16 17 2 16 19 1 17 28 1 18 20 1 18 28 2 19 25 1 20 34 1 21 26 1 21 35 1 22 29 1 22 32 1 23 31 1 23 36 1 24 27 1 24 32 1 25 37 1 26 38 1 27 30 1 28 37 1 29 30 1 31 39 1 32 33 1 33 39 1 34 35 1 34 36 1 35 37 1 36 38 1 38 39 1', '39 43 H 19.98 -10.60 H 15.49 -12.80 H 14.22 -14.24 H 16.81 -14.24 H 16.81 -10.67 H 17.81 -12.27 C:21 22.25 -6.60 C:14 24.16 -8.69 C:22 18.25 -8.50 C:20 12.89 -12.43 O 11.64 -11.76 O 15.49 -9.58 O 23.30 -11.39 O 20.37 -12.43 O 17.23 -9.25 C:122 10.37 -15.44 C:129 11.64 -16.20 C:126 14.22 -16.20 C:39 10.37 -13.93 C:30 15.49 -15.44 C:43 14.22 -11.73 C:30 20.43 -8.24 C:40 18.13 -13.58 O 20.97 -10.67 C:209 11.64 -13.16 C:211 15.49 -10.98 C:176 22.35 -10.36 C:141 12.89 -15.44 C:31 21.81 -7.94 C:41 22.77 -8.98 C:74 18.97 -12.43 C:80 19.98 -9.58 C:76 18.56 -9.88 C:38 15.49 -13.93 C:44 14.22 -13.16 C:50 16.81 -13.16 C:52 12.89 -13.93 C:57 16.81 -11.73 C:47 18.13 -11.27 32 1 -2 34 2 -1 35 3 -2 36 4 -2 38 5 -1 39 6 -2 29 7 -2 30 8 -1 33 9 -2 37 10 -1 11 25 2 12 26 2 13 27 2 31 14 -1 33 15 -1 16 17 2 16 19 1 17 28 1 18 20 1 18 28 2 19 25 1 20 34 1 21 26 1 21 35 1 22 29 1 22 32 1 23 31 1 23 36 1 24 27 1 24 32 1 25 37 1 26 38 1 27 30 1 28 37 1 29 30 1 31 39 1 32 33 1 33 39 1 34 35 1 34 36 1 35 37 1 36 38 1 38 39 1', 'C27H36O6', 456.333, 'C', 'jo03_2350_5', 5029, '', '', '1', 34, NULL, NULL),
(20115, 'Subtrifloralactones F', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@@:8]23[CH2:7][CH:6]=[C:5]1[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][C:12](=O)[C@@:13]4([H])[C@@:14]3([H])[CH2:15][C@H:16](O)[C@:17]4([H])[C@@:20]([CH3:21])(O)[C@@H:22](O)[CH:23]5O[C:26](=O)[C@H:25]([CH3:27])[C@H:24]5[CH3:28]', '[H][C@@]23CC=C1CC=CC(=O)[C@]1(C)[C@@]2([H])CC(=O)[C@@]4([H])[C@@]3([H])C[C@H](O)[C@]4([H])[C@@](C)(O)[C@@H](O)C5OC(=O)[C@H](C)[C@H]5C', '[H][C@@:39]23[CH2:31][CH:124]=[C:136]1[CH2:33][CH:146]=[CH:128][C:203](=O)[C@:51]1([CH3:19])[C@@:47]2([H])[CH2:45][C:212](=O)[C@@:57]4([H])[C@@:51]3([H])[CH2:42][C@H:73](O)[C@:48]4([H])[C@@:77]([CH3:23])(O)[C@@H:77](O)[CH:85]5O[C:179](=O)[C@H:43]([CH3:14])[C@H:42]5[CH3:18]', '39 43 H 15.89 -13.79 H 14.65 -15.22 H 17.21 -15.22 H 17.21 -11.68 H 18.21 -13.26 C:27 20.89 -5.68 C:28 18.90 -8.00 C:21 18.66 -9.54 C:19 13.31 -13.42 O 12.07 -12.74 O 15.89 -10.60 O 23.71 -6.86 O 20.76 -13.42 O 21.45 -11.60 O 17.63 -10.28 C:3 10.82 -16.41 C:2 10.82 -14.90 C:6 14.65 -17.17 C:4 12.07 -17.17 C:7 15.89 -16.41 C:11 14.65 -12.74 C:15 18.53 -14.56 O 22.39 -8.99 C:1 12.07 -14.14 C:12 15.89 -11.99 C:26 22.51 -7.59 C:5 13.31 -16.41 C:25 21.21 -7.04 C:24 20.29 -8.11 C:16 19.36 -13.42 C:22 20.48 -10.60 C:23 21.02 -9.31 C:20 18.97 -10.91 C:8 15.89 -14.90 C:9 14.65 -14.14 C:14 17.21 -14.14 C:10 13.31 -14.90 C:13 17.21 -12.74 C:17 18.53 -12.27 34 1 -1 35 2 -2 36 3 -2 38 4 -1 39 5 -2 28 6 -1 29 7 -2 33 8 -2 37 9 -1 10 24 2 11 25 2 12 26 2 30 13 -1 31 14 -2 33 15 -1 16 17 2 16 19 1 17 24 1 18 20 1 18 27 2 19 27 1 20 34 1 21 25 1 21 35 1 22 30 1 22 36 1 23 26 1 23 32 1 24 37 1 25 38 1 26 28 1 27 37 1 28 29 1 29 32 1 30 39 1 31 32 1 31 33 1 33 39 1 34 35 1 34 36 1 35 37 1 36 38 1 38 39 1', '39 43 H 15.89 -13.79 H 14.65 -15.22 H 17.21 -15.22 H 17.21 -11.68 H 18.21 -13.26 C 20.89 -5.68 C 18.90 -8.00 C 18.66 -9.54 C 13.31 -13.42 O 12.07 -12.74 O 15.89 -10.60 O 23.71 -6.86 O 20.76 -13.42 O 21.45 -11.60 O 17.63 -10.28 C 10.82 -16.41 C 10.82 -14.90 C 14.65 -17.17 C 12.07 -17.17 C 15.89 -16.41 C 14.65 -12.74 C 18.53 -14.56 O 22.39 -8.99 C 12.07 -14.14 C 15.89 -11.99 C 22.51 -7.59 C 13.31 -16.41 C 21.21 -7.04 C 20.29 -8.11 C 19.36 -13.42 C 20.48 -10.60 C 21.02 -9.31 C 18.97 -10.91 C 15.89 -14.90 C 14.65 -14.14 C 17.21 -14.14 C 13.31 -14.90 C 17.21 -12.74 C 18.53 -12.27 34 1 -1 35 2 -2 36 3 -2 38 4 -1 39 5 -2 28 6 -1 29 7 -2 33 8 -2 37 9 -1 10 24 2 11 25 2 12 26 2 30 13 -1 31 14 -2 33 15 -1 16 17 2 16 19 1 17 24 1 18 20 1 18 27 2 19 27 1 20 34 1 21 25 1 21 35 1 22 30 1 22 36 1 23 26 1 23 32 1 24 37 1 25 38 1 26 28 1 27 37 1 28 29 1 29 32 1 30 39 1 31 32 1 31 33 1 33 39 1 34 35 1 34 36 1 35 37 1 36 38 1 38 39 1', '39 43 H 15.89 -13.79 H 14.65 -15.22 H 17.21 -15.22 H 17.21 -11.68 H 18.21 -13.26 C:14 20.89 -5.68 C:18 18.90 -8.00 C:23 18.66 -9.54 C:19 13.31 -13.42 O 12.07 -12.74 O 15.89 -10.60 O 23.71 -6.86 O 20.76 -13.42 O 21.45 -11.60 O 17.63 -10.28 C:146 10.82 -16.41 C:128 10.82 -14.90 C:124 14.65 -17.17 C:33 12.07 -17.17 C:31 15.89 -16.41 C:45 14.65 -12.74 C:42 18.53 -14.56 O 22.39 -8.99 C:203 12.07 -14.14 C:212 15.89 -11.99 C:179 22.51 -7.59 C:136 13.31 -16.41 C:43 21.21 -7.04 C:42 20.29 -8.11 C:73 19.36 -13.42 C:77 20.48 -10.60 C:85 21.02 -9.31 C:77 18.97 -10.91 C:39 15.89 -14.90 C:47 14.65 -14.14 C:51 17.21 -14.14 C:51 13.31 -14.90 C:57 17.21 -12.74 C:48 18.53 -12.27 34 1 -1 35 2 -2 36 3 -2 38 4 -1 39 5 -2 28 6 -1 29 7 -2 33 8 -2 37 9 -1 10 24 2 11 25 2 12 26 2 30 13 -1 31 14 -2 33 15 -1 16 17 2 16 19 1 17 24 1 18 20 1 18 27 2 19 27 1 20 34 1 21 25 1 21 35 1 22 30 1 22 36 1 23 26 1 23 32 1 24 37 1 25 38 1 26 28 1 27 37 1 28 29 1 29 32 1 30 39 1 31 32 1 31 33 1 33 39 1 34 35 1 34 36 1 35 37 1 36 38 1 38 39 1', 'C27H36O7', 472.324, 'P', 'jo03_2350_6', 5029, '', '', '1', 34, NULL, NULL),
(20116, 'Subtrifloralactones F', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@@:8]23[CH2:7][CH:6]=[C:5]1[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][C:12](=O)[C@@:13]4([H])[C@@:14]3([H])[CH2:15][C@H:16](O)[C@:17]4([H])[C@@:20]([CH3:21])(O)[C@@H:22](O)[CH:23]5O[C:26](=O)[C@H:25]([CH3:27])[C@H:24]5[CH3:28]', '[H][C@@]23CC=C1CC=CC(=O)[C@]1(C)[C@@]2([H])CC(=O)[C@@]4([H])[C@@]3([H])C[C@H](O)[C@]4([H])[C@@](C)(O)[C@@H](O)C5OC(=O)[C@H](C)[C@H]5C', '[H][C@@:39]23[CH2:30][CH:124]=[C:136]1[CH2:33][CH:146]=[CH:128][C:203](=O)[C@:51]1([CH3:19])[C@@:46]2([H])[CH2:44][C:213](=O)[C@@:57]4([H])[C@@:50]3([H])[CH2:40][C@H:74](O)[C@:46]4([H])[C@@:77]([CH3:21])(O)[C@@H:77](O)[CH:82]5O[C:179](=O)[C@H:43]([CH3:13])[C@H:42]5[CH3:18]', '39 43 H 15.89 -13.79 H 14.65 -15.22 H 17.21 -15.22 H 17.21 -11.68 H 18.21 -13.26 C:27 20.89 -5.68 C:28 18.90 -8.00 C:21 18.66 -9.54 C:19 13.31 -13.42 O 12.07 -12.74 O 15.89 -10.60 O 23.71 -6.86 O 20.76 -13.42 O 21.45 -11.60 O 17.63 -10.28 C:3 10.82 -16.41 C:2 10.82 -14.90 C:6 14.65 -17.17 C:4 12.07 -17.17 C:7 15.89 -16.41 C:11 14.65 -12.74 C:15 18.53 -14.56 O 22.39 -8.99 C:1 12.07 -14.14 C:12 15.89 -11.99 C:26 22.51 -7.59 C:5 13.31 -16.41 C:25 21.21 -7.04 C:24 20.29 -8.11 C:16 19.36 -13.42 C:22 20.48 -10.60 C:23 21.02 -9.31 C:20 18.97 -10.91 C:8 15.89 -14.90 C:9 14.65 -14.14 C:14 17.21 -14.14 C:10 13.31 -14.90 C:13 17.21 -12.74 C:17 18.53 -12.27 34 1 -1 35 2 -2 36 3 -2 38 4 -1 39 5 -2 28 6 -1 29 7 -2 33 8 -2 37 9 -1 10 24 2 11 25 2 12 26 2 30 13 -1 31 14 -2 33 15 -1 16 17 2 16 19 1 17 24 1 18 20 1 18 27 2 19 27 1 20 34 1 21 25 1 21 35 1 22 30 1 22 36 1 23 26 1 23 32 1 24 37 1 25 38 1 26 28 1 27 37 1 28 29 1 29 32 1 30 39 1 31 32 1 31 33 1 33 39 1 34 35 1 34 36 1 35 37 1 36 38 1 38 39 1', '39 43 H 15.89 -13.79 H 14.65 -15.22 H 17.21 -15.22 H 17.21 -11.68 H 18.21 -13.26 C 20.89 -5.68 C 18.90 -8.00 C 18.66 -9.54 C 13.31 -13.42 O 12.07 -12.74 O 15.89 -10.60 O 23.71 -6.86 O 20.76 -13.42 O 21.45 -11.60 O 17.63 -10.28 C 10.82 -16.41 C 10.82 -14.90 C 14.65 -17.17 C 12.07 -17.17 C 15.89 -16.41 C 14.65 -12.74 C 18.53 -14.56 O 22.39 -8.99 C 12.07 -14.14 C 15.89 -11.99 C 22.51 -7.59 C 13.31 -16.41 C 21.21 -7.04 C 20.29 -8.11 C 19.36 -13.42 C 20.48 -10.60 C 21.02 -9.31 C 18.97 -10.91 C 15.89 -14.90 C 14.65 -14.14 C 17.21 -14.14 C 13.31 -14.90 C 17.21 -12.74 C 18.53 -12.27 34 1 -1 35 2 -2 36 3 -2 38 4 -1 39 5 -2 28 6 -1 29 7 -2 33 8 -2 37 9 -1 10 24 2 11 25 2 12 26 2 30 13 -1 31 14 -2 33 15 -1 16 17 2 16 19 1 17 24 1 18 20 1 18 27 2 19 27 1 20 34 1 21 25 1 21 35 1 22 30 1 22 36 1 23 26 1 23 32 1 24 37 1 25 38 1 26 28 1 27 37 1 28 29 1 29 32 1 30 39 1 31 32 1 31 33 1 33 39 1 34 35 1 34 36 1 35 37 1 36 38 1 38 39 1', '39 43 H 15.89 -13.79 H 14.65 -15.22 H 17.21 -15.22 H 17.21 -11.68 H 18.21 -13.26 C:13 20.89 -5.68 C:18 18.90 -8.00 C:21 18.66 -9.54 C:19 13.31 -13.42 O 12.07 -12.74 O 15.89 -10.60 O 23.71 -6.86 O 20.76 -13.42 O 21.45 -11.60 O 17.63 -10.28 C:146 10.82 -16.41 C:128 10.82 -14.90 C:124 14.65 -17.17 C:33 12.07 -17.17 C:30 15.89 -16.41 C:44 14.65 -12.74 C:40 18.53 -14.56 O 22.39 -8.99 C:203 12.07 -14.14 C:213 15.89 -11.99 C:179 22.51 -7.59 C:136 13.31 -16.41 C:43 21.21 -7.04 C:42 20.29 -8.11 C:74 19.36 -13.42 C:77 20.48 -10.60 C:82 21.02 -9.31 C:77 18.97 -10.91 C:39 15.89 -14.90 C:46 14.65 -14.14 C:50 17.21 -14.14 C:51 13.31 -14.90 C:57 17.21 -12.74 C:46 18.53 -12.27 34 1 -1 35 2 -2 36 3 -2 38 4 -1 39 5 -2 28 6 -1 29 7 -2 33 8 -2 37 9 -1 10 24 2 11 25 2 12 26 2 30 13 -1 31 14 -2 33 15 -1 16 17 2 16 19 1 17 24 1 18 20 1 18 27 2 19 27 1 20 34 1 21 25 1 21 35 1 22 30 1 22 36 1 23 26 1 23 32 1 24 37 1 25 38 1 26 28 1 27 37 1 28 29 1 29 32 1 30 39 1 31 32 1 31 33 1 33 39 1 34 35 1 34 36 1 35 37 1 36 38 1 38 39 1', 'C27H36O7', 472.324, 'C', 'jo03_2350_6', 5029, '', '', '1', 34, NULL, NULL),
(20117, 'Subtrifloralactones G', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@@:8]23[CH2:7][CH:6]=[C:5]1[CH:4]=[CH:3][CH2:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][C:12](=O)[C@@:13]4([H])[C@@:14]3([H])[CH2:15][C@H:16](O)[C@:17]4([H])[C@@:20]([CH3:21])(O)[C@@H:22](O)[CH:23]5O[C:26](=O)[C@H:25]([CH3:27])[C@H:24]5[CH3:28]', '[H][C@@]23CC=C1C=CCC(=O)[C@]1(C)[C@@]2([H])CC(=O)[C@@]4([H])[C@@]3([H])C[C@H](O)[C@]4([H])[C@@](C)(O)[C@@H](O)C5OC(=O)[C@H](C)[C@H]5C', '[H][C@@:38]23[CH2:30][CH:140]=[C:136]1[CH:129]=[CH:122][CH2:39][C:209](=O)[C@:54]1([CH3:20])[C@@:44]2([H])[CH2:43][C:213](=O)[C@@:58]4([H])[C@@:50]3([H])[CH2:40][C@H:74](O)[C@:45]4([H])[C@@:77]([CH3:21])(O)[C@@H:77](O)[CH:83]5O[C:179](=O)[C@H:43]([CH3:13])[C@H:42]5[CH3:18]', '39 43 H 15.89 -13.79 H 14.65 -15.22 H 17.21 -15.22 H 17.21 -11.68 H 18.22 -13.26 C:27 20.90 -5.68 C:28 18.91 -8.00 C:21 18.67 -9.54 C:19 13.31 -13.42 O 12.07 -12.74 O 15.89 -10.60 O 23.72 -6.86 O 20.77 -13.42 O 21.46 -11.60 O 17.63 -10.28 C:3 10.82 -16.41 C:4 12.07 -17.17 C:6 14.65 -17.17 C:2 10.82 -14.90 C:7 15.89 -16.41 C:11 14.65 -12.74 C:15 18.54 -14.56 O 22.40 -8.99 C:1 12.07 -14.14 C:12 15.89 -11.99 C:26 22.52 -7.59 C:5 13.31 -16.41 C:25 21.22 -7.04 C:24 20.30 -8.11 C:16 19.37 -13.42 C:22 20.49 -10.60 C:23 21.03 -9.31 C:20 18.98 -10.91 C:8 15.89 -14.90 C:9 14.65 -14.14 C:14 17.21 -14.14 C:10 13.31 -14.90 C:13 17.21 -12.74 C:17 18.54 -12.27 34 1 -1 35 2 -2 36 3 -2 38 4 -1 39 5 -2 28 6 -1 29 7 -2 33 8 -2 37 9 -1 10 24 2 11 25 2 12 26 2 30 13 -1 31 14 -2 33 15 -1 16 17 2 16 19 1 17 27 1 18 20 1 18 27 2 19 24 1 20 34 1 21 25 1 21 35 1 22 30 1 22 36 1 23 26 1 23 32 1 24 37 1 25 38 1 26 28 1 27 37 1 28 29 1 29 32 1 30 39 1 31 32 1 31 33 1 33 39 1 34 35 1 34 36 1 35 37 1 36 38 1 38 39 1', '39 43 H 15.89 -13.79 H 14.65 -15.22 H 17.21 -15.22 H 17.21 -11.68 H 18.22 -13.26 C 20.90 -5.68 C 18.91 -8.00 C 18.67 -9.54 C 13.31 -13.42 O 12.07 -12.74 O 15.89 -10.60 O 23.72 -6.86 O 20.77 -13.42 O 21.46 -11.60 O 17.63 -10.28 C 10.82 -16.41 C 12.07 -17.17 C 14.65 -17.17 C 10.82 -14.90 C 15.89 -16.41 C 14.65 -12.74 C 18.54 -14.56 O 22.40 -8.99 C 12.07 -14.14 C 15.89 -11.99 C 22.52 -7.59 C 13.31 -16.41 C 21.22 -7.04 C 20.30 -8.11 C 19.37 -13.42 C 20.49 -10.60 C 21.03 -9.31 C 18.98 -10.91 C 15.89 -14.90 C 14.65 -14.14 C 17.21 -14.14 C 13.31 -14.90 C 17.21 -12.74 C 18.54 -12.27 34 1 -1 35 2 -2 36 3 -2 38 4 -1 39 5 -2 28 6 -1 29 7 -2 33 8 -2 37 9 -1 10 24 2 11 25 2 12 26 2 30 13 -1 31 14 -2 33 15 -1 16 17 2 16 19 1 17 27 1 18 20 1 18 27 2 19 24 1 20 34 1 21 25 1 21 35 1 22 30 1 22 36 1 23 26 1 23 32 1 24 37 1 25 38 1 26 28 1 27 37 1 28 29 1 29 32 1 30 39 1 31 32 1 31 33 1 33 39 1 34 35 1 34 36 1 35 37 1 36 38 1 38 39 1', '39 43 H 15.89 -13.79 H 14.65 -15.22 H 17.21 -15.22 H 17.21 -11.68 H 18.22 -13.26 C:13 20.90 -5.68 C:18 18.91 -8.00 C:21 18.67 -9.54 C:20 13.31 -13.42 O 12.07 -12.74 O 15.89 -10.60 O 23.72 -6.86 O 20.77 -13.42 O 21.46 -11.60 O 17.63 -10.28 C:122 10.82 -16.41 C:129 12.07 -17.17 C:140 14.65 -17.17 C:39 10.82 -14.90 C:30 15.89 -16.41 C:43 14.65 -12.74 C:40 18.54 -14.56 O 22.40 -8.99 C:209 12.07 -14.14 C:213 15.89 -11.99 C:179 22.52 -7.59 C:136 13.31 -16.41 C:43 21.22 -7.04 C:42 20.30 -8.11 C:74 19.37 -13.42 C:77 20.49 -10.60 C:83 21.03 -9.31 C:77 18.98 -10.91 C:38 15.89 -14.90 C:44 14.65 -14.14 C:50 17.21 -14.14 C:54 13.31 -14.90 C:58 17.21 -12.74 C:45 18.54 -12.27 34 1 -1 35 2 -2 36 3 -2 38 4 -1 39 5 -2 28 6 -1 29 7 -2 33 8 -2 37 9 -1 10 24 2 11 25 2 12 26 2 30 13 -1 31 14 -2 33 15 -1 16 17 2 16 19 1 17 27 1 18 20 1 18 27 2 19 24 1 20 34 1 21 25 1 21 35 1 22 30 1 22 36 1 23 26 1 23 32 1 24 37 1 25 38 1 26 28 1 27 37 1 28 29 1 29 32 1 30 39 1 31 32 1 31 33 1 33 39 1 34 35 1 34 36 1 35 37 1 36 38 1 38 39 1', 'C27H36O7', 472.324, 'C', 'jo03_2350_7', 5029, '', '', '1', 34, NULL, NULL),
(20118, 'Subtrifloralactones H', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@:20]3([CH3:21])O[C@:12]5(O[CH2:12001][CH3:12002])[CH2:11][C@@:9]2([H])[C@@:8]([H])([CH2:7][CH:6]=[C:5]1[CH:4]=[CH:3][CH2:2][C:1](=O)[C@@:10]12[CH3:19])[C@:14]4([H])[CH2:15][C@H:16](O[CH:16001]=O)[C@@:17]3([H])[C@@:13]45[H])[CH2:23][C@H:24]([CH3:28])[C@@H:25]([CH3:27])[C:26](=O)O6', '[H][C@]6([C@]3(C)O[C@]5(OCC)C[C@@]2([H])[C@@]([H])(CC=C1C=CCC(=O)[C@@]12C)[C@]4([H])C[C@H](OC=O)[C@@]3([H])[C@@]45[H])C[C@H](C)[C@@H](C)C(=O)O6', '[H][C@:77]6([C@:85]3([CH3:22])O[C@:110]5(O[CH2:57][CH3:16])[CH2:33][C@@:34]2([H])[C@@:38]([H])([CH2:35][CH:127]=[C:141]1[CH:129]=[CH:122][CH2:40][C:210](=O)[C@@:53]12[CH3:20])[C@:43]4([H])[CH2:43][C@H:77](O[CH:162]=O)[C@@:58]3([H])[C@@:53]45[H])[CH2:32][C@H:31]([CH3:21])[C@@H:41]([CH3:15])[C:176](=O)O6', '43 48 H 19.37 -10.58 H 15.88 -12.89 H 14.61 -14.32 H 17.21 -14.32 H 18.22 -12.35 H 17.21 -10.80 C:12002 13.73 -7.90 C:28 21.74 -6.54 C:27 23.70 -8.55 C:19 13.28 -12.52 C:21 18.22 -8.55 O 20.77 -14.92 O 22.94 -11.27 O 12.04 -11.86 C:16001 21.48 -13.71 C:3 10.76 -15.51 C:4 12.04 -16.29 C:6 14.61 -16.29 C:12001 14.97 -8.59 C:2 10.76 -14.01 C:7 15.88 -15.51 C:23 19.98 -8.25 C:15 18.54 -13.67 C:11 14.61 -11.81 O 20.77 -12.52 O 14.97 -9.99 O 20.60 -10.62 O 16.86 -9.64 C:5 13.28 -15.51 C:26 21.97 -10.26 C:1 12.04 -13.25 C:24 21.36 -7.90 C:25 22.35 -8.90 C:16 19.37 -12.52 C:22 19.60 -9.61 C:8 15.88 -14.01 C:9 14.61 -13.25 C:14 17.21 -13.25 C:10 13.28 -14.01 C:17 18.54 -11.35 C:20 18.22 -9.96 C:13 17.21 -11.81 C:12 15.88 -11.06 35 1 -2 36 2 -1 37 3 -2 38 4 -2 40 5 -2 42 6 -2 7 19 1 32 8 -2 33 9 -1 39 10 -1 41 11 -2 12 15 2 13 30 2 14 31 2 15 25 1 16 17 2 16 20 1 17 29 1 18 21 1 18 29 2 19 26 1 20 31 1 21 36 1 22 32 1 22 35 1 23 34 1 23 38 1 24 37 1 24 43 1 34 25 -1 43 26 -2 27 30 1 27 35 1 28 41 1 28 43 1 29 39 1 30 33 1 31 39 1 32 33 1 34 40 1 35 41 1 36 37 1 36 38 1 37 39 1 38 42 1 40 41 1 40 42 1 42 43 1', '43 48 H 19.37 -10.58 H 15.88 -12.89 H 14.61 -14.32 H 17.21 -14.32 H 18.22 -12.35 H 17.21 -10.80 C 13.73 -7.90 C 21.74 -6.54 C 23.70 -8.55 C 13.28 -12.52 C 18.22 -8.55 O 20.77 -14.92 O 22.94 -11.27 O 12.04 -11.86 C 21.48 -13.71 C 10.76 -15.51 C 12.04 -16.29 C 14.61 -16.29 C 14.97 -8.59 C 10.76 -14.01 C 15.88 -15.51 C 19.98 -8.25 C 18.54 -13.67 C 14.61 -11.81 O 20.77 -12.52 O 14.97 -9.99 O 20.60 -10.62 O 16.86 -9.64 C 13.28 -15.51 C 21.97 -10.26 C 12.04 -13.25 C 21.36 -7.90 C 22.35 -8.90 C 19.37 -12.52 C 19.60 -9.61 C 15.88 -14.01 C 14.61 -13.25 C 17.21 -13.25 C 13.28 -14.01 C 18.54 -11.35 C 18.22 -9.96 C 17.21 -11.81 C 15.88 -11.06 35 1 -2 36 2 -1 37 3 -2 38 4 -2 40 5 -2 42 6 -2 7 19 1 32 8 -2 33 9 -1 39 10 -1 41 11 -2 12 15 2 13 30 2 14 31 2 15 25 1 16 17 2 16 20 1 17 29 1 18 21 1 18 29 2 19 26 1 20 31 1 21 36 1 22 32 1 22 35 1 23 34 1 23 38 1 24 37 1 24 43 1 34 25 -1 43 26 -2 27 30 1 27 35 1 28 41 1 28 43 1 29 39 1 30 33 1 31 39 1 32 33 1 34 40 1 35 41 1 36 37 1 36 38 1 37 39 1 38 42 1 40 41 1 40 42 1 42 43 1', '43 48 H 19.37 -10.58 H 15.88 -12.89 H 14.61 -14.32 H 17.21 -14.32 H 18.22 -12.35 H 17.21 -10.80 C:16 13.73 -7.90 C:21 21.74 -6.54 C:15 23.70 -8.55 C:20 13.28 -12.52 C:22 18.22 -8.55 O 20.77 -14.92 O 22.94 -11.27 O 12.04 -11.86 C:162 21.48 -13.71 C:122 10.76 -15.51 C:129 12.04 -16.29 C:127 14.61 -16.29 C:57 14.97 -8.59 C:40 10.76 -14.01 C:35 15.88 -15.51 C:32 19.98 -8.25 C:43 18.54 -13.67 C:33 14.61 -11.81 O 20.77 -12.52 O 14.97 -9.99 O 20.60 -10.62 O 16.86 -9.64 C:141 13.28 -15.51 C:176 21.97 -10.26 C:210 12.04 -13.25 C:31 21.36 -7.90 C:41 22.35 -8.90 C:77 19.37 -12.52 C:77 19.60 -9.61 C:38 15.88 -14.01 C:34 14.61 -13.25 C:43 17.21 -13.25 C:53 13.28 -14.01 C:58 18.54 -11.35 C:85 18.22 -9.96 C:53 17.21 -11.81 C:110 15.88 -11.06 35 1 -2 36 2 -1 37 3 -2 38 4 -2 40 5 -2 42 6 -2 7 19 1 32 8 -2 33 9 -1 39 10 -1 41 11 -2 12 15 2 13 30 2 14 31 2 15 25 1 16 17 2 16 20 1 17 29 1 18 21 1 18 29 2 19 26 1 20 31 1 21 36 1 22 32 1 22 35 1 23 34 1 23 38 1 24 37 1 24 43 1 34 25 -1 43 26 -2 27 30 1 27 35 1 28 41 1 28 43 1 29 39 1 30 33 1 31 39 1 32 33 1 34 40 1 35 41 1 36 37 1 36 38 1 37 39 1 38 42 1 40 41 1 40 42 1 42 43 1', 'C30H40O7', 512.364, 'P', 'jo03_2350_8', 5029, '', '', '1', 34, NULL, NULL),
(20119, 'Subtrifloralactones H', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@:20]3([CH3:21])O[C@:12]5(O[CH2:12001][CH3:12002])[CH2:11][C@@:9]2([H])[C@@:8]([H])([CH2:7][CH:6]=[C:5]1[CH:4]=[CH:3][CH2:2][C:1](=O)[C@@:10]12[CH3:19])[C@:14]4([H])[CH2:15][C@H:16](O[CH:16001]=O)[C@@:17]3([H])[C@@:13]45[H])[CH2:23][C@H:24]([CH3:28])[C@@H:25]([CH3:27])[C:26](=O)O6', '[H][C@]6([C@]3(C)O[C@]5(OCC)C[C@@]2([H])[C@@]([H])(CC=C1C=CCC(=O)[C@@]12C)[C@]4([H])C[C@H](OC=O)[C@@]3([H])[C@@]45[H])C[C@H](C)[C@@H](C)C(=O)O6', '[H][C@:77]6([C@:84]3([CH3:22])O[C@:110]5(O[CH2:57][CH3:16])[CH2:33][C@@:34]2([H])[C@@:38]([H])([CH2:35][CH:126]=[C:140]1[CH:129]=[CH:122][CH2:39][C:210](=O)[C@@:52]12[CH3:20])[C@:42]4([H])[CH2:42][C@H:77](O[CH:160]=O)[C@@:58]3([H])[C@@:53]45[H])[CH2:32][C@H:31]([CH3:21])[C@@H:41]([CH3:14])[C:176](=O)O6', '43 48 H 19.37 -10.58 H 15.88 -12.89 H 14.61 -14.32 H 17.21 -14.32 H 18.22 -12.35 H 17.21 -10.80 C:12002 13.73 -7.90 C:28 21.74 -6.54 C:27 23.70 -8.55 C:19 13.28 -12.52 C:21 18.22 -8.55 O 20.77 -14.92 O 22.94 -11.27 O 12.04 -11.86 C:16001 21.48 -13.71 C:3 10.76 -15.51 C:4 12.04 -16.29 C:6 14.61 -16.29 C:12001 14.97 -8.59 C:2 10.76 -14.01 C:7 15.88 -15.51 C:23 19.98 -8.25 C:15 18.54 -13.67 C:11 14.61 -11.81 O 20.77 -12.52 O 14.97 -9.99 O 20.60 -10.62 O 16.86 -9.64 C:5 13.28 -15.51 C:26 21.97 -10.26 C:1 12.04 -13.25 C:24 21.36 -7.90 C:25 22.35 -8.90 C:16 19.37 -12.52 C:22 19.60 -9.61 C:8 15.88 -14.01 C:9 14.61 -13.25 C:14 17.21 -13.25 C:10 13.28 -14.01 C:17 18.54 -11.35 C:20 18.22 -9.96 C:13 17.21 -11.81 C:12 15.88 -11.06 35 1 -2 36 2 -1 37 3 -2 38 4 -2 40 5 -2 42 6 -2 7 19 1 32 8 -2 33 9 -1 39 10 -1 41 11 -2 12 15 2 13 30 2 14 31 2 15 25 1 16 17 2 16 20 1 17 29 1 18 21 1 18 29 2 19 26 1 20 31 1 21 36 1 22 32 1 22 35 1 23 34 1 23 38 1 24 37 1 24 43 1 34 25 -1 43 26 -2 27 30 1 27 35 1 28 41 1 28 43 1 29 39 1 30 33 1 31 39 1 32 33 1 34 40 1 35 41 1 36 37 1 36 38 1 37 39 1 38 42 1 40 41 1 40 42 1 42 43 1', '43 48 H 19.37 -10.58 H 15.88 -12.89 H 14.61 -14.32 H 17.21 -14.32 H 18.22 -12.35 H 17.21 -10.80 C 13.73 -7.90 C 21.74 -6.54 C 23.70 -8.55 C 13.28 -12.52 C 18.22 -8.55 O 20.77 -14.92 O 22.94 -11.27 O 12.04 -11.86 C 21.48 -13.71 C 10.76 -15.51 C 12.04 -16.29 C 14.61 -16.29 C 14.97 -8.59 C 10.76 -14.01 C 15.88 -15.51 C 19.98 -8.25 C 18.54 -13.67 C 14.61 -11.81 O 20.77 -12.52 O 14.97 -9.99 O 20.60 -10.62 O 16.86 -9.64 C 13.28 -15.51 C 21.97 -10.26 C 12.04 -13.25 C 21.36 -7.90 C 22.35 -8.90 C 19.37 -12.52 C 19.60 -9.61 C 15.88 -14.01 C 14.61 -13.25 C 17.21 -13.25 C 13.28 -14.01 C 18.54 -11.35 C 18.22 -9.96 C 17.21 -11.81 C 15.88 -11.06 35 1 -2 36 2 -1 37 3 -2 38 4 -2 40 5 -2 42 6 -2 7 19 1 32 8 -2 33 9 -1 39 10 -1 41 11 -2 12 15 2 13 30 2 14 31 2 15 25 1 16 17 2 16 20 1 17 29 1 18 21 1 18 29 2 19 26 1 20 31 1 21 36 1 22 32 1 22 35 1 23 34 1 23 38 1 24 37 1 24 43 1 34 25 -1 43 26 -2 27 30 1 27 35 1 28 41 1 28 43 1 29 39 1 30 33 1 31 39 1 32 33 1 34 40 1 35 41 1 36 37 1 36 38 1 37 39 1 38 42 1 40 41 1 40 42 1 42 43 1', '43 48 H 19.37 -10.58 H 15.88 -12.89 H 14.61 -14.32 H 17.21 -14.32 H 18.22 -12.35 H 17.21 -10.80 C:16 13.73 -7.90 C:21 21.74 -6.54 C:14 23.70 -8.55 C:20 13.28 -12.52 C:22 18.22 -8.55 O 20.77 -14.92 O 22.94 -11.27 O 12.04 -11.86 C:160 21.48 -13.71 C:122 10.76 -15.51 C:129 12.04 -16.29 C:126 14.61 -16.29 C:57 14.97 -8.59 C:39 10.76 -14.01 C:35 15.88 -15.51 C:32 19.98 -8.25 C:42 18.54 -13.67 C:33 14.61 -11.81 O 20.77 -12.52 O 14.97 -9.99 O 20.60 -10.62 O 16.86 -9.64 C:140 13.28 -15.51 C:176 21.97 -10.26 C:210 12.04 -13.25 C:31 21.36 -7.90 C:41 22.35 -8.90 C:77 19.37 -12.52 C:77 19.60 -9.61 C:38 15.88 -14.01 C:34 14.61 -13.25 C:42 17.21 -13.25 C:52 13.28 -14.01 C:58 18.54 -11.35 C:84 18.22 -9.96 C:53 17.21 -11.81 C:110 15.88 -11.06 35 1 -2 36 2 -1 37 3 -2 38 4 -2 40 5 -2 42 6 -2 7 19 1 32 8 -2 33 9 -1 39 10 -1 41 11 -2 12 15 2 13 30 2 14 31 2 15 25 1 16 17 2 16 20 1 17 29 1 18 21 1 18 29 2 19 26 1 20 31 1 21 36 1 22 32 1 22 35 1 23 34 1 23 38 1 24 37 1 24 43 1 34 25 -1 43 26 -2 27 30 1 27 35 1 28 41 1 28 43 1 29 39 1 30 33 1 31 39 1 32 33 1 34 40 1 35 41 1 36 37 1 36 38 1 37 39 1 38 42 1 40 41 1 40 42 1 42 43 1', 'C30H40O7', 512.364, 'C', 'jo03_2350_8', 5029, '', '', '1', 34, NULL, NULL),
(20120, 'Subtrifloralactones I', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@:20]3([CH3:21])O[C@:12]5(O[CH2:12001][CH3:12002])[CH2:11][C@@:9]2([H])[C@@:8]([H])([CH2:7][CH:6]=[C:5]1[CH2:4][CH:3]=[CH:2][C:1](=O)[C@@:10]12[CH3:19])[C@:14]4([H])[CH2:15][C@H:16](O[CH:16001]=O)[C@@:17]3([H])[C@@:13]45[H])[CH2:23][C@H:24]([CH3:28])[C@@H:25]([CH3:27])[C:26](=O)O6', '[H][C@]6([C@]3(C)O[C@]5(OCC)C[C@@]2([H])[C@@]([H])(CC=C1CC=CC(=O)[C@@]12C)[C@]4([H])C[C@H](OC=O)[C@@]3([H])[C@@]45[H])C[C@H](C)[C@@H](C)C(=O)O6', '[H][C@:77]6([C@:84]3([CH3:22])O[C@:110]5(O[CH2:57][CH3:16])[CH2:33][C@@:36]2([H])[C@@:39]([H])([CH2:35][CH:124]=[C:136]1[CH2:33][CH:146]=[CH:128][C:203](=O)[C@@:50]12[CH3:19])[C@:42]4([H])[CH2:42][C@H:77](O[CH:160]=O)[C@@:58]3([H])[C@@:52]45[H])[CH2:32][C@H:31]([CH3:21])[C@@H:41]([CH3:14])[C:176](=O)O6', '43 48 H 19.37 -10.58 H 15.88 -12.89 H 14.61 -14.32 H 17.21 -14.32 H 18.22 -12.35 H 17.21 -10.80 C:12002 13.73 -7.90 C:28 21.74 -6.54 C:27 23.70 -8.55 C:19 13.28 -12.52 C:21 18.22 -8.55 O 20.77 -14.92 O 12.04 -11.86 O 22.94 -11.27 C:16001 21.48 -13.71 C:3 10.76 -15.51 C:2 10.76 -14.01 C:6 14.61 -16.29 C:12001 14.97 -8.59 C:4 12.04 -16.29 C:7 15.88 -15.51 C:23 19.98 -8.25 C:15 18.54 -13.67 C:11 14.61 -11.81 O 20.77 -12.52 O 14.97 -9.99 O 20.60 -10.62 O 16.86 -9.64 C:1 12.04 -13.25 C:26 21.97 -10.26 C:5 13.28 -15.51 C:24 21.36 -7.90 C:25 22.35 -8.90 C:16 19.37 -12.52 C:22 19.60 -9.61 C:8 15.88 -14.01 C:9 14.61 -13.25 C:14 17.21 -13.25 C:10 13.28 -14.01 C:17 18.54 -11.35 C:20 18.22 -9.96 C:13 17.21 -11.81 C:12 15.88 -11.06 35 1 -2 36 2 -1 37 3 -2 38 4 -2 40 5 -2 42 6 -2 7 19 1 32 8 -2 33 9 -1 39 10 -1 41 11 -2 12 15 2 13 29 2 14 30 2 15 25 1 16 17 2 16 20 1 17 29 1 18 21 1 18 31 2 19 26 1 20 31 1 21 36 1 22 32 1 22 35 1 23 34 1 23 38 1 24 37 1 24 43 1 34 25 -1 43 26 -2 27 30 1 27 35 1 28 41 1 28 43 1 29 39 1 30 33 1 31 39 1 32 33 1 34 40 1 35 41 1 36 37 1 36 38 1 37 39 1 38 42 1 40 41 1 40 42 1 42 43 1', '43 48 H 19.37 -10.58 H 15.88 -12.89 H 14.61 -14.32 H 17.21 -14.32 H 18.22 -12.35 H 17.21 -10.80 C 13.73 -7.90 C 21.74 -6.54 C 23.70 -8.55 C 13.28 -12.52 C 18.22 -8.55 O 20.77 -14.92 O 12.04 -11.86 O 22.94 -11.27 C 21.48 -13.71 C 10.76 -15.51 C 10.76 -14.01 C 14.61 -16.29 C 14.97 -8.59 C 12.04 -16.29 C 15.88 -15.51 C 19.98 -8.25 C 18.54 -13.67 C 14.61 -11.81 O 20.77 -12.52 O 14.97 -9.99 O 20.60 -10.62 O 16.86 -9.64 C 12.04 -13.25 C 21.97 -10.26 C 13.28 -15.51 C 21.36 -7.90 C 22.35 -8.90 C 19.37 -12.52 C 19.60 -9.61 C 15.88 -14.01 C 14.61 -13.25 C 17.21 -13.25 C 13.28 -14.01 C 18.54 -11.35 C 18.22 -9.96 C 17.21 -11.81 C 15.88 -11.06 35 1 -2 36 2 -1 37 3 -2 38 4 -2 40 5 -2 42 6 -2 7 19 1 32 8 -2 33 9 -1 39 10 -1 41 11 -2 12 15 2 13 29 2 14 30 2 15 25 1 16 17 2 16 20 1 17 29 1 18 21 1 18 31 2 19 26 1 20 31 1 21 36 1 22 32 1 22 35 1 23 34 1 23 38 1 24 37 1 24 43 1 34 25 -1 43 26 -2 27 30 1 27 35 1 28 41 1 28 43 1 29 39 1 30 33 1 31 39 1 32 33 1 34 40 1 35 41 1 36 37 1 36 38 1 37 39 1 38 42 1 40 41 1 40 42 1 42 43 1', '43 48 H 19.37 -10.58 H 15.88 -12.89 H 14.61 -14.32 H 17.21 -14.32 H 18.22 -12.35 H 17.21 -10.80 C:16 13.73 -7.90 C:21 21.74 -6.54 C:14 23.70 -8.55 C:19 13.28 -12.52 C:22 18.22 -8.55 O 20.77 -14.92 O 12.04 -11.86 O 22.94 -11.27 C:160 21.48 -13.71 C:146 10.76 -15.51 C:128 10.76 -14.01 C:124 14.61 -16.29 C:57 14.97 -8.59 C:33 12.04 -16.29 C:35 15.88 -15.51 C:32 19.98 -8.25 C:42 18.54 -13.67 C:33 14.61 -11.81 O 20.77 -12.52 O 14.97 -9.99 O 20.60 -10.62 O 16.86 -9.64 C:203 12.04 -13.25 C:176 21.97 -10.26 C:136 13.28 -15.51 C:31 21.36 -7.90 C:41 22.35 -8.90 C:77 19.37 -12.52 C:77 19.60 -9.61 C:39 15.88 -14.01 C:36 14.61 -13.25 C:42 17.21 -13.25 C:50 13.28 -14.01 C:58 18.54 -11.35 C:84 18.22 -9.96 C:52 17.21 -11.81 C:110 15.88 -11.06 35 1 -2 36 2 -1 37 3 -2 38 4 -2 40 5 -2 42 6 -2 7 19 1 32 8 -2 33 9 -1 39 10 -1 41 11 -2 12 15 2 13 29 2 14 30 2 15 25 1 16 17 2 16 20 1 17 29 1 18 21 1 18 31 2 19 26 1 20 31 1 21 36 1 22 32 1 22 35 1 23 34 1 23 38 1 24 37 1 24 43 1 34 25 -1 43 26 -2 27 30 1 27 35 1 28 41 1 28 43 1 29 39 1 30 33 1 31 39 1 32 33 1 34 40 1 35 41 1 36 37 1 36 38 1 37 39 1 38 42 1 40 41 1 40 42 1 42 43 1', 'C30H40O7', 512.364, 'C', 'jo03_2350_9', 5029, '', '', '1', 34, NULL, NULL),
(20121, 'Subtrifloralactones J', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@:20]3([CH3:21])O[C@:12]5(O[CH3:12001])[CH2:11][C@@:9]2([H])[C@@:8]([H])([CH2:7][CH:6]=[C:5]1[CH2:4][CH:3]=[CH:2][C:1](=O)[C@@:10]12[CH3:19])[C@:14]4([H])[CH2:15][C@H:16](O[CH:16001]=O)[C@@:17]3([H])[C@@:13]45[H])[CH2:23][C@H:24]([CH3:28])[C@@H:25]([CH3:27])[C:26](=O)O6', '[H][C@]6([C@]3(C)O[C@]5(OC)C[C@@]2([H])[C@@]([H])(CC=C1CC=CC(=O)[C@@]12C)[C@]4([H])C[C@H](OC=O)[C@@]3([H])[C@@]45[H])C[C@H](C)[C@@H](C)C(=O)O6', '[H][C@:77]6([C@:85]3([CH3:22])O[C@:110]5(O[CH3:49])[CH2:32][C@@:36]2([H])[C@@:39]([H])([CH2:35][CH:124]=[C:136]1[CH2:33][CH:146]=[CH:128][C:203](=O)[C@@:50]12[CH3:19])[C@:42]4([H])[CH2:42][C@H:77](O[CH:160]=O)[C@@:58]3([H])[C@@:52]45[H])[CH2:32][C@H:31]([CH3:21])[C@@H:41]([CH3:14])[C:176](=O)O6', '42 47 H 19.37 -10.58 H 15.88 -12.89 H 14.61 -14.32 H 17.21 -14.32 H 18.22 -12.35 H 17.21 -10.80 C:12001 14.97 -8.59 C:28 21.74 -6.54 C:27 23.70 -8.55 C:19 13.28 -12.52 C:21 18.22 -8.55 O 20.77 -14.92 O 12.04 -11.86 O 22.94 -11.27 C:16001 21.48 -13.71 C:3 10.76 -15.51 C:2 10.76 -14.01 C:6 14.61 -16.29 C:4 12.04 -16.29 C:7 15.88 -15.51 C:23 19.98 -8.25 C:15 18.54 -13.67 C:11 14.61 -11.81 O 14.97 -9.99 O 20.77 -12.52 O 20.60 -10.62 O 16.86 -9.64 C:1 12.04 -13.25 C:26 21.97 -10.26 C:5 13.28 -15.51 C:24 21.36 -7.90 C:25 22.35 -8.90 C:16 19.37 -12.52 C:22 19.60 -9.61 C:8 15.88 -14.01 C:9 14.61 -13.25 C:14 17.21 -13.25 C:10 13.28 -14.01 C:17 18.54 -11.35 C:20 18.22 -9.96 C:13 17.21 -11.81 C:12 15.88 -11.06 34 1 -2 35 2 -1 36 3 -2 37 4 -2 39 5 -2 41 6 -2 7 24 1 31 8 -2 32 9 -1 38 10 -1 40 11 -2 12 15 2 13 28 2 14 29 2 15 25 1 16 17 2 16 19 1 17 28 1 18 20 1 18 30 2 19 30 1 20 35 1 21 31 1 21 34 1 22 33 1 22 37 1 23 36 1 23 42 1 42 24 -2 33 25 -1 26 29 1 26 34 1 27 40 1 27 42 1 28 38 1 29 32 1 30 38 1 31 32 1 33 39 1 34 40 1 35 36 1 35 37 1 36 38 1 37 41 1 39 40 1 39 41 1 41 42 1', '42 47 H 19.37 -10.58 H 15.88 -12.89 H 14.61 -14.32 H 17.21 -14.32 H 18.22 -12.35 H 17.21 -10.80 C 14.97 -8.59 C 21.74 -6.54 C 23.70 -8.55 C 13.28 -12.52 C 18.22 -8.55 O 20.77 -14.92 O 12.04 -11.86 O 22.94 -11.27 C 21.48 -13.71 C 10.76 -15.51 C 10.76 -14.01 C 14.61 -16.29 C 12.04 -16.29 C 15.88 -15.51 C 19.98 -8.25 C 18.54 -13.67 C 14.61 -11.81 O 14.97 -9.99 O 20.77 -12.52 O 20.60 -10.62 O 16.86 -9.64 C 12.04 -13.25 C 21.97 -10.26 C 13.28 -15.51 C 21.36 -7.90 C 22.35 -8.90 C 19.37 -12.52 C 19.60 -9.61 C 15.88 -14.01 C 14.61 -13.25 C 17.21 -13.25 C 13.28 -14.01 C 18.54 -11.35 C 18.22 -9.96 C 17.21 -11.81 C 15.88 -11.06 34 1 -2 35 2 -1 36 3 -2 37 4 -2 39 5 -2 41 6 -2 7 24 1 31 8 -2 32 9 -1 38 10 -1 40 11 -2 12 15 2 13 28 2 14 29 2 15 25 1 16 17 2 16 19 1 17 28 1 18 20 1 18 30 2 19 30 1 20 35 1 21 31 1 21 34 1 22 33 1 22 37 1 23 36 1 23 42 1 42 24 -2 33 25 -1 26 29 1 26 34 1 27 40 1 27 42 1 28 38 1 29 32 1 30 38 1 31 32 1 33 39 1 34 40 1 35 36 1 35 37 1 36 38 1 37 41 1 39 40 1 39 41 1 41 42 1', '42 47 H 19.37 -10.58 H 15.88 -12.89 H 14.61 -14.32 H 17.21 -14.32 H 18.22 -12.35 H 17.21 -10.80 C:49 14.97 -8.59 C:21 21.74 -6.54 C:14 23.70 -8.55 C:19 13.28 -12.52 C:22 18.22 -8.55 O 20.77 -14.92 O 12.04 -11.86 O 22.94 -11.27 C:160 21.48 -13.71 C:146 10.76 -15.51 C:128 10.76 -14.01 C:124 14.61 -16.29 C:33 12.04 -16.29 C:35 15.88 -15.51 C:32 19.98 -8.25 C:42 18.54 -13.67 C:32 14.61 -11.81 O 14.97 -9.99 O 20.77 -12.52 O 20.60 -10.62 O 16.86 -9.64 C:203 12.04 -13.25 C:176 21.97 -10.26 C:136 13.28 -15.51 C:31 21.36 -7.90 C:41 22.35 -8.90 C:77 19.37 -12.52 C:77 19.60 -9.61 C:39 15.88 -14.01 C:36 14.61 -13.25 C:42 17.21 -13.25 C:50 13.28 -14.01 C:58 18.54 -11.35 C:85 18.22 -9.96 C:52 17.21 -11.81 C:110 15.88 -11.06 34 1 -2 35 2 -1 36 3 -2 37 4 -2 39 5 -2 41 6 -2 7 24 1 31 8 -2 32 9 -1 38 10 -1 40 11 -2 12 15 2 13 28 2 14 29 2 15 25 1 16 17 2 16 19 1 17 28 1 18 20 1 18 30 2 19 30 1 20 35 1 21 31 1 21 34 1 22 33 1 22 37 1 23 36 1 23 42 1 42 24 -2 33 25 -1 26 29 1 26 34 1 27 40 1 27 42 1 28 38 1 29 32 1 30 38 1 31 32 1 33 39 1 34 40 1 35 36 1 35 37 1 36 38 1 37 41 1 39 40 1 39 41 1 41 42 1', 'C29H38O7', 498.354, 'C', 'jo03_2350_10', 5029, '', '', '1', 34, NULL, NULL),
(20122, 'Withaferine A', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@@H:20]([CH3:21])[C@@:17]4([H])[CH2:16][CH2:15][C@@:14]5([H])[C@:8]3([H])[CH2:7][C@H:6]1O[C@:5]12[C@@H:4](O)[CH:3]=[CH:2][C:1](=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][CH2:12][C@:13]45[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O)[C:26](=O)O6', '[H][C@]6([C@@H](C)[C@@]4([H])CC[C@@]5([H])[C@]3([H])C[C@H]1O[C@]12[C@@H](O)C=CC(=O)[C@]2(C)[C@@]3([H])CC[C@]45C)CC(C)=C(CO)C(=O)O6', '[H][C@:79]6([C@@H:39]([CH3:13])[C@@:52]4([H])[CH2:27][CH2:24][C@@:56]5([H])[C@:30]3([H])[CH2:31][C@H:62]1O[C@:64]12[C@@H:70](O)[CH:142]=[CH:132][C:202](=O)[C@:48]2([CH3:17])[C@@:44]3([H])[CH2:22][CH2:39][C@:43]45[CH3:12])[CH2:30][C:153]([CH3:20])=[C:126]([CH2:57]O)[C:167](=O)O6', '39 44 H 19.47 -9.91 H 17.29 -11.58 H 16.30 -13.53 H 13.73 -13.53 H 14.98 -12.11 C:28 21.73 -5.93 C:21 17.10 -8.12 C:18 16.30 -9.58 C:19 12.41 -11.74 O 11.18 -11.07 O 22.76 -10.70 O 24.56 -9.07 O 11.18 -16.87 C:2 9.90 -13.22 C:3 9.90 -14.72 C:27 23.62 -8.03 C:16 18.44 -11.74 C:15 17.61 -12.88 C:11 13.73 -11.03 C:12 14.98 -10.29 C:23 19.92 -7.57 C:7 14.98 -14.72 O 20.45 -9.98 O 12.48 -16.15 C:24 21.29 -7.27 C:1 11.18 -12.47 C:26 21.83 -9.67 C:25 22.24 -8.32 C:4 11.18 -15.48 C:20 18.05 -9.20 C:6 13.73 -15.48 C:22 19.47 -8.90 C:17 17.61 -10.58 C:14 16.30 -12.47 C:9 13.73 -12.47 C:8 14.98 -13.22 C:13 16.30 -11.03 C:10 12.41 -13.22 C:5 12.41 -14.72 32 1 -2 33 2 -2 34 3 -2 35 4 -2 36 5 -1 6 25 1 30 7 -2 37 8 -1 38 9 -1 10 26 2 11 27 2 12 16 1 29 13 -1 14 15 2 14 26 1 15 29 1 16 28 1 17 18 1 17 33 1 18 34 1 19 20 1 19 35 1 20 37 1 21 25 1 21 32 1 22 31 1 22 36 1 23 27 1 23 32 1 31 24 -1 39 24 -1 25 28 2 26 38 1 27 28 1 29 39 1 30 32 1 30 33 1 31 39 1 33 37 1 34 36 1 34 37 1 35 36 1 35 38 1 38 39 1', '39 44 H 19.47 -9.91 H 17.29 -11.58 H 16.30 -13.53 H 13.73 -13.53 H 14.98 -12.11 C 21.73 -5.93 C 17.10 -8.12 C 16.30 -9.58 C 12.41 -11.74 O 11.18 -11.07 O 22.76 -10.70 O 24.56 -9.07 O 11.18 -16.87 C 9.90 -13.22 C 9.90 -14.72 C 23.62 -8.03 C 18.44 -11.74 C 17.61 -12.88 C 13.73 -11.03 C 14.98 -10.29 C 19.92 -7.57 C 14.98 -14.72 O 20.45 -9.98 O 12.48 -16.15 C 21.29 -7.27 C 11.18 -12.47 C 21.83 -9.67 C 22.24 -8.32 C 11.18 -15.48 C 18.05 -9.20 C 13.73 -15.48 C 19.47 -8.90 C 17.61 -10.58 C 16.30 -12.47 C 13.73 -12.47 C 14.98 -13.22 C 16.30 -11.03 C 12.41 -13.22 C 12.41 -14.72 32 1 -2 33 2 -2 34 3 -2 35 4 -2 36 5 -1 6 25 1 30 7 -2 37 8 -1 38 9 -1 10 26 2 11 27 2 12 16 1 29 13 -1 14 15 2 14 26 1 15 29 1 16 28 1 17 18 1 17 33 1 18 34 1 19 20 1 19 35 1 20 37 1 21 25 1 21 32 1 22 31 1 22 36 1 23 27 1 23 32 1 31 24 -1 39 24 -1 25 28 2 26 38 1 27 28 1 29 39 1 30 32 1 30 33 1 31 39 1 33 37 1 34 36 1 34 37 1 35 36 1 35 38 1 38 39 1', '39 44 H 19.47 -9.91 H 17.29 -11.58 H 16.30 -13.53 H 13.73 -13.53 H 14.98 -12.11 C:20 21.73 -5.93 C:13 17.10 -8.12 C:12 16.30 -9.58 C:17 12.41 -11.74 O 11.18 -11.07 O 22.76 -10.70 O 24.56 -9.07 O 11.18 -16.87 C:132 9.90 -13.22 C:142 9.90 -14.72 C:57 23.62 -8.03 C:27 18.44 -11.74 C:24 17.61 -12.88 C:22 13.73 -11.03 C:39 14.98 -10.29 C:30 19.92 -7.57 C:31 14.98 -14.72 O 20.45 -9.98 O 12.48 -16.15 C:153 21.29 -7.27 C:202 11.18 -12.47 C:167 21.83 -9.67 C:126 22.24 -8.32 C:70 11.18 -15.48 C:39 18.05 -9.20 C:62 13.73 -15.48 C:79 19.47 -8.90 C:52 17.61 -10.58 C:56 16.30 -12.47 C:44 13.73 -12.47 C:30 14.98 -13.22 C:43 16.30 -11.03 C:48 12.41 -13.22 C:64 12.41 -14.72 32 1 -2 33 2 -2 34 3 -2 35 4 -2 36 5 -1 6 25 1 30 7 -2 37 8 -1 38 9 -1 10 26 2 11 27 2 12 16 1 29 13 -1 14 15 2 14 26 1 15 29 1 16 28 1 17 18 1 17 33 1 18 34 1 19 20 1 19 35 1 20 37 1 21 25 1 21 32 1 22 31 1 22 36 1 23 27 1 23 32 1 31 24 -1 39 24 -1 25 28 2 26 38 1 27 28 1 29 39 1 30 32 1 30 33 1 31 39 1 33 37 1 34 36 1 34 37 1 35 36 1 35 38 1 38 39 1', 'C28H38O6', 470.336, 'C', 'np91_1576_1', 5030, '', '', '1', 34, 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
(20123, 'Withacnistine', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@@H:20]([CH3:21])[C@@:17]4([H])[CH2:16][CH2:15][C@@:14]5([H])[C@:8]3([H])[CH2:7][C@H:6]1O[C@:5]12[C@@H:4](O)[CH:3]=[CH:2][C:1](=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][CH2:12][C@:13]45[CH2:18]O[C:18001]([CH3:18002])=O)[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O6', '[H][C@]6([C@@H](C)[C@@]4([H])CC[C@@]5([H])[C@]3([H])C[C@H]1O[C@]12[C@@H](O)C=CC(=O)[C@]2(C)[C@@]3([H])CC[C@]45COC(C)=O)CC(C)=C(C)C(=O)O6', '[H][C@:78]6([C@@H:39]([CH3:14])[C@@:53]4([H])[CH2:27][CH2:24][C@@:56]5([H])[C@:30]3([H])[CH2:31][C@H:63]1O[C@:64]12[C@@H:70](O)[CH:142]=[CH:132][C:202](=O)[C@:48]2([CH3:18])[C@@:44]3([H])[CH2:22][CH2:35][C@:46]45[CH2:62]O[C:171]([CH3:21])=O)[CH2:29][C:149]([CH3:21])=[C:122]([CH3:13])[C:167](=O)O6', '42 47 H 19.93 -9.91 H 17.75 -11.58 H 14.19 -13.53 H 16.76 -13.53 H 15.44 -12.11 C:18002 14.37 -6.73 C:28 22.19 -5.93 C:27 24.09 -8.03 C:21 17.56 -8.12 C:19 12.87 -11.74 O 16.76 -6.73 O 11.64 -11.07 O 23.23 -10.70 O 11.64 -16.87 C:2 10.36 -13.22 C:3 10.36 -14.72 C:16 18.90 -11.74 C:15 18.07 -12.88 C:11 14.19 -11.03 C:12 15.44 -10.29 C:18 16.76 -9.58 C:23 20.38 -7.57 C:7 15.44 -14.72 O 15.57 -8.84 O 20.91 -9.98 O 12.94 -16.15 C:18001 15.57 -7.44 C:24 21.75 -7.27 C:25 22.71 -8.32 C:1 11.64 -12.47 C:26 22.30 -9.67 C:4 11.64 -15.48 C:20 18.51 -9.20 C:6 14.19 -15.48 C:22 19.93 -8.90 C:17 18.07 -10.58 C:9 14.19 -12.47 C:14 16.76 -12.47 C:8 15.44 -13.22 C:10 12.87 -13.22 C:13 16.76 -11.03 C:5 12.87 -14.72 35 1 -2 36 2 -2 37 3 -2 38 4 -2 39 5 -1 6 27 1 7 28 1 8 29 1 33 9 -2 40 10 -1 11 27 2 12 30 2 13 31 2 32 14 -1 15 16 2 15 30 1 16 32 1 17 18 1 17 36 1 18 38 1 19 20 1 19 37 1 20 41 1 21 24 1 41 21 -1 22 28 1 22 35 1 23 34 1 23 39 1 24 27 1 25 31 1 25 35 1 34 26 -1 42 26 -1 28 29 2 29 31 1 30 40 1 32 42 1 33 35 1 33 36 1 34 42 1 36 41 1 37 39 1 37 40 1 38 39 1 38 41 1 40 42 1', '42 47 H 19.93 -9.91 H 17.75 -11.58 H 14.19 -13.53 H 16.76 -13.53 H 15.44 -12.11 C 14.37 -6.73 C 22.19 -5.93 C 24.09 -8.03 C 17.56 -8.12 C 12.87 -11.74 O 16.76 -6.73 O 11.64 -11.07 O 23.23 -10.70 O 11.64 -16.87 C 10.36 -13.22 C 10.36 -14.72 C 18.90 -11.74 C 18.07 -12.88 C 14.19 -11.03 C 15.44 -10.29 C 16.76 -9.58 C 20.38 -7.57 C 15.44 -14.72 O 15.57 -8.84 O 20.91 -9.98 O 12.94 -16.15 C 15.57 -7.44 C 21.75 -7.27 C 22.71 -8.32 C 11.64 -12.47 C 22.30 -9.67 C 11.64 -15.48 C 18.51 -9.20 C 14.19 -15.48 C 19.93 -8.90 C 18.07 -10.58 C 14.19 -12.47 C 16.76 -12.47 C 15.44 -13.22 C 12.87 -13.22 C 16.76 -11.03 C 12.87 -14.72 35 1 -2 36 2 -2 37 3 -2 38 4 -2 39 5 -1 6 27 1 7 28 1 8 29 1 33 9 -2 40 10 -1 11 27 2 12 30 2 13 31 2 32 14 -1 15 16 2 15 30 1 16 32 1 17 18 1 17 36 1 18 38 1 19 20 1 19 37 1 20 41 1 21 24 1 41 21 -1 22 28 1 22 35 1 23 34 1 23 39 1 24 27 1 25 31 1 25 35 1 34 26 -1 42 26 -1 28 29 2 29 31 1 30 40 1 32 42 1 33 35 1 33 36 1 34 42 1 36 41 1 37 39 1 37 40 1 38 39 1 38 41 1 40 42 1', '42 47 H 19.93 -9.91 H 17.75 -11.58 H 14.19 -13.53 H 16.76 -13.53 H 15.44 -12.11 C:21 14.37 -6.73 C:21 22.19 -5.93 C:13 24.09 -8.03 C:14 17.56 -8.12 C:18 12.87 -11.74 O 16.76 -6.73 O 11.64 -11.07 O 23.23 -10.70 O 11.64 -16.87 C:132 10.36 -13.22 C:142 10.36 -14.72 C:27 18.90 -11.74 C:24 18.07 -12.88 C:22 14.19 -11.03 C:35 15.44 -10.29 C:62 16.76 -9.58 C:29 20.38 -7.57 C:31 15.44 -14.72 O 15.57 -8.84 O 20.91 -9.98 O 12.94 -16.15 C:171 15.57 -7.44 C:149 21.75 -7.27 C:122 22.71 -8.32 C:202 11.64 -12.47 C:167 22.30 -9.67 C:70 11.64 -15.48 C:39 18.51 -9.20 C:63 14.19 -15.48 C:78 19.93 -8.90 C:53 18.07 -10.58 C:44 14.19 -12.47 C:56 16.76 -12.47 C:30 15.44 -13.22 C:48 12.87 -13.22 C:46 16.76 -11.03 C:64 12.87 -14.72 35 1 -2 36 2 -2 37 3 -2 38 4 -2 39 5 -1 6 27 1 7 28 1 8 29 1 33 9 -2 40 10 -1 11 27 2 12 30 2 13 31 2 32 14 -1 15 16 2 15 30 1 16 32 1 17 18 1 17 36 1 18 38 1 19 20 1 19 37 1 20 41 1 21 24 1 41 21 -1 22 28 1 22 35 1 23 34 1 23 39 1 24 27 1 25 31 1 25 35 1 34 26 -1 42 26 -1 28 29 2 29 31 1 30 40 1 32 42 1 33 35 1 33 36 1 34 42 1 36 41 1 37 39 1 37 40 1 38 39 1 38 41 1 40 42 1', 'C30H40O7', 512.357, 'C', 'np91_1576_2', 5030, '', '', '1', 34, NULL, NULL),
(20124, 'Iochromolide', 'the(l7R,ZOS,ZZR)-4P-hydroxy- 1-oxo-5 ,bP-epoxy- 16a-acetoxywitha-2,24-dienolid', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@@H:20]([CH3:21])[C@@:17]5([H])[C@H:16](O[C:16001]([CH3:16002])=O)[CH2:15][C@@:14]4([H])[C@:8]3([H])[CH2:7][C@H:6]1O[C@:5]12[C@@H:4](O)[CH:3]=[CH:2][C:1](=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][CH2:12][C@@:13]45[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O6', '[H][C@]6([C@@H](C)[C@@]5([H])[C@H](OC(C)=O)C[C@@]4([H])[C@]3([H])C[C@H]1O[C@]12[C@@H](O)C=CC(=O)[C@]2(C)[C@@]3([H])CC[C@@]45C)CC(C)=C(C)C(=O)O6', '[H][C@:78]6([C@@H:38]([CH3:14])[C@@:54]5([H])[C@H:80](O[C:170]([CH3:21])=O)[CH2:35][C@@:58]4([H])[C@:29]3([H])[CH2:31][C@H:63]1O[C@:64]12[C@@H:70](O)[CH:142]=[CH:132][C:202](=O)[C@:48]2([CH3:18])[C@@:44]3([H])[CH2:22][CH2:40][C@@:43]45[CH3:13])[CH2:30][C:148]([CH3:20])=[C:122]([CH3:13])[C:167](=O)O6', '42 47 H 19.98 -9.97 H 14.24 -13.59 H 15.49 -12.17 H 16.81 -13.59 H 17.79 -11.64 C:16002 22.44 -13.04 C:28 22.24 -5.99 C:27 24.14 -8.09 C:21 17.60 -8.18 C:18 16.81 -9.64 C:19 12.92 -11.80 O 20.33 -14.24 O 11.69 -11.13 O 23.28 -10.76 O 11.69 -16.92 C:2 10.41 -13.28 C:3 10.41 -14.78 C:11 14.24 -11.09 C:12 15.49 -10.35 C:23 20.43 -7.63 C:15 18.11 -12.94 C:7 15.49 -14.78 O 20.33 -11.80 O 20.96 -10.04 O 12.99 -16.21 C:16001 21.04 -13.04 C:24 21.80 -7.33 C:25 22.76 -8.38 C:1 11.69 -12.53 C:26 22.35 -9.73 C:4 11.69 -15.54 C:20 18.54 -9.26 C:16 18.94 -11.80 C:6 14.24 -15.54 C:22 19.98 -8.96 C:9 14.24 -12.53 C:8 15.49 -13.28 C:14 16.81 -12.53 C:17 18.11 -10.64 C:13 16.81 -11.09 C:10 12.92 -13.28 C:5 12.92 -14.78 35 1 -2 36 2 -2 37 3 -1 38 4 -2 39 5 -2 6 26 1 7 27 1 8 28 1 32 9 -2 40 10 -1 41 11 -1 12 26 2 13 29 2 14 30 2 31 15 -1 16 17 2 16 29 1 17 31 1 18 19 1 18 36 1 19 40 1 20 27 1 20 35 1 21 33 1 21 38 1 22 34 1 22 37 1 23 26 1 33 23 -2 24 30 1 24 35 1 34 25 -1 42 25 -1 27 28 2 28 30 1 29 41 1 31 42 1 32 35 1 32 39 1 33 39 1 34 42 1 36 37 1 36 41 1 37 38 1 38 40 1 39 40 1 41 42 1', '42 47 H 19.98 -9.97 H 14.24 -13.59 H 15.49 -12.17 H 16.81 -13.59 H 17.79 -11.64 C 22.44 -13.04 C 22.24 -5.99 C 24.14 -8.09 C 17.60 -8.18 C 16.81 -9.64 C 12.92 -11.80 O 20.33 -14.24 O 11.69 -11.13 O 23.28 -10.76 O 11.69 -16.92 C 10.41 -13.28 C 10.41 -14.78 C 14.24 -11.09 C 15.49 -10.35 C 20.43 -7.63 C 18.11 -12.94 C 15.49 -14.78 O 20.33 -11.80 O 20.96 -10.04 O 12.99 -16.21 C 21.04 -13.04 C 21.80 -7.33 C 22.76 -8.38 C 11.69 -12.53 C 22.35 -9.73 C 11.69 -15.54 C 18.54 -9.26 C 18.94 -11.80 C 14.24 -15.54 C 19.98 -8.96 C 14.24 -12.53 C 15.49 -13.28 C 16.81 -12.53 C 18.11 -10.64 C 16.81 -11.09 C 12.92 -13.28 C 12.92 -14.78 35 1 -2 36 2 -2 37 3 -1 38 4 -2 39 5 -2 6 26 1 7 27 1 8 28 1 32 9 -2 40 10 -1 41 11 -1 12 26 2 13 29 2 14 30 2 31 15 -1 16 17 2 16 29 1 17 31 1 18 19 1 18 36 1 19 40 1 20 27 1 20 35 1 21 33 1 21 38 1 22 34 1 22 37 1 23 26 1 33 23 -2 24 30 1 24 35 1 34 25 -1 42 25 -1 27 28 2 28 30 1 29 41 1 31 42 1 32 35 1 32 39 1 33 39 1 34 42 1 36 37 1 36 41 1 37 38 1 38 40 1 39 40 1 41 42 1', '42 47 H 19.98 -9.97 H 14.24 -13.59 H 15.49 -12.17 H 16.81 -13.59 H 17.79 -11.64 C:21 22.44 -13.04 C:20 22.24 -5.99 C:13 24.14 -8.09 C:14 17.60 -8.18 C:13 16.81 -9.64 C:18 12.92 -11.80 O 20.33 -14.24 O 11.69 -11.13 O 23.28 -10.76 O 11.69 -16.92 C:132 10.41 -13.28 C:142 10.41 -14.78 C:22 14.24 -11.09 C:40 15.49 -10.35 C:30 20.43 -7.63 C:35 18.11 -12.94 C:31 15.49 -14.78 O 20.33 -11.80 O 20.96 -10.04 O 12.99 -16.21 C:170 21.04 -13.04 C:148 21.80 -7.33 C:122 22.76 -8.38 C:202 11.69 -12.53 C:167 22.35 -9.73 C:70 11.69 -15.54 C:38 18.54 -9.26 C:80 18.94 -11.80 C:63 14.24 -15.54 C:78 19.98 -8.96 C:44 14.24 -12.53 C:29 15.49 -13.28 C:58 16.81 -12.53 C:54 18.11 -10.64 C:43 16.81 -11.09 C:48 12.92 -13.28 C:64 12.92 -14.78 35 1 -2 36 2 -2 37 3 -1 38 4 -2 39 5 -2 6 26 1 7 27 1 8 28 1 32 9 -2 40 10 -1 41 11 -1 12 26 2 13 29 2 14 30 2 31 15 -1 16 17 2 16 29 1 17 31 1 18 19 1 18 36 1 19 40 1 20 27 1 20 35 1 21 33 1 21 38 1 22 34 1 22 37 1 23 26 1 33 23 -2 24 30 1 24 35 1 34 25 -1 42 25 -1 27 28 2 28 30 1 29 41 1 31 42 1 32 35 1 32 39 1 33 39 1 34 42 1 36 37 1 36 41 1 37 38 1 38 40 1 39 40 1 41 42 1', 'C30H40O7', 512.357, 'C', 'np91_1576_3', 5030, '', '', '1', 34, NULL, NULL),
(20125, '(-)-Jaborotetrol', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:23]6([C@@:22]3([H])O[C@@:12]5(O)[CH2:11][C@@:9]1([H])[C@@:8]([H])([CH2:7][C@@H:6](O)[C@@:5]2(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]12[CH3:19])[C@:14]4([H])[CH2:15][CH2:16][C@@:17](O)([C@@H:20]3[CH3:21])[C@:13]45[CH3:18])O[C:26](=O)[C:25]([CH3:27])=[C:24]6[CH3:28]', '[H][C@]6([C@@]3([H])O[C@@]5(O)C[C@@]1([H])[C@@]([H])(C[C@@H](O)[C@@]2(O)CC=CC(=O)[C@]12C)[C@]4([H])CC[C@@](O)([C@@H]3C)[C@]45C)OC(=O)C(C)=C6C', '[H][C@:83]6([C@@:69]3([H])O[C@@:102]5(O)[CH2:36][C@@:38]1([H])[C@@:29]([H])([CH2:30][C@@H:74](O)[C@@:78]2(O)[CH2:32][CH:142]=[CH:128][C:204](=O)[C@:51]12[CH3:16])[C@:46]4([H])[CH2:23][CH2:35][C@@:77](O)([C@@H:35]3[CH3:12])[C@:48]45[CH3:11])O[C:176](=O)[C:125]([CH3:8])=[C:157]6[CH3:12]', '41 46 H 19.07 -7.20 H 17.76 -13.42 H 19.07 -14.73 H 16.53 -14.73 H 18.22 -9.27 C:27 17.47 -4.77 C:28 16.49 -7.78 C:21 21.58 -9.63 C:19 15.23 -12.92 C:18 19.07 -10.82 O 13.99 -12.18 O 20.66 -4.77 O 16.53 -18.12 O 16.49 -10.81 O 15.24 -17.37 O 21.73 -11.36 C:3 12.76 -15.88 C:2 12.76 -14.40 C:4 13.99 -16.66 C:15 20.35 -14.09 C:16 21.19 -12.92 C:7 17.76 -15.88 C:11 16.53 -12.25 O 20.23 -7.34 O 17.76 -10.22 C:25 18.36 -5.97 C:1 13.99 -13.67 C:26 19.80 -5.97 C:24 17.91 -7.34 C:20 20.35 -10.33 C:6 16.53 -16.66 C:23 19.07 -8.22 C:8 17.76 -14.40 C:14 19.07 -13.67 C:9 16.53 -13.67 C:22 19.07 -9.57 C:12 17.76 -11.54 C:10 15.23 -14.40 C:5 15.23 -15.88 C:17 20.35 -11.82 C:13 19.07 -12.25 32 1 -1 33 2 -1 34 3 -2 35 4 -2 36 5 -1 6 26 1 7 29 1 30 8 -1 38 9 -1 41 10 -1 11 27 2 12 28 2 31 13 -1 37 14 -1 39 15 -2 40 16 -1 17 18 2 17 19 1 18 27 1 19 39 1 20 21 1 20 34 1 21 40 1 22 31 1 22 33 1 23 35 1 23 37 1 24 28 1 24 32 1 25 36 1 37 25 -2 26 28 1 26 29 2 27 38 1 29 32 1 30 36 1 30 40 1 31 39 1 32 36 1 33 34 1 33 35 1 34 41 1 35 38 1 37 41 1 38 39 1 40 41 1', '41 46 H 19.07 -7.20 H 17.76 -13.42 H 19.07 -14.73 H 16.53 -14.73 H 18.22 -9.27 C 17.47 -4.77 C 16.49 -7.78 C 21.58 -9.63 C 15.23 -12.92 C 19.07 -10.82 O 13.99 -12.18 O 20.66 -4.77 O 16.53 -18.12 O 16.49 -10.81 O 15.24 -17.37 O 21.73 -11.36 C 12.76 -15.88 C 12.76 -14.40 C 13.99 -16.66 C 20.35 -14.09 C 21.19 -12.92 C 17.76 -15.88 C 16.53 -12.25 O 20.23 -7.34 O 17.76 -10.22 C 18.36 -5.97 C 13.99 -13.67 C 19.80 -5.97 C 17.91 -7.34 C 20.35 -10.33 C 16.53 -16.66 C 19.07 -8.22 C 17.76 -14.40 C 19.07 -13.67 C 16.53 -13.67 C 19.07 -9.57 C 17.76 -11.54 C 15.23 -14.40 C 15.23 -15.88 C 20.35 -11.82 C 19.07 -12.25 32 1 -1 33 2 -1 34 3 -2 35 4 -2 36 5 -1 6 26 1 7 29 1 30 8 -1 38 9 -1 41 10 -1 11 27 2 12 28 2 31 13 -1 37 14 -1 39 15 -2 40 16 -1 17 18 2 17 19 1 18 27 1 19 39 1 20 21 1 20 34 1 21 40 1 22 31 1 22 33 1 23 35 1 23 37 1 24 28 1 24 32 1 25 36 1 37 25 -2 26 28 1 26 29 2 27 38 1 29 32 1 30 36 1 30 40 1 31 39 1 32 36 1 33 34 1 33 35 1 34 41 1 35 38 1 37 41 1 38 39 1 40 41 1', '41 46 H 19.07 -7.20 H 17.76 -13.42 H 19.07 -14.73 H 16.53 -14.73 H 18.22 -9.27 C:8 17.47 -4.77 C:12 16.49 -7.78 C:12 21.58 -9.63 C:16 15.23 -12.92 C:11 19.07 -10.82 O 13.99 -12.18 O 20.66 -4.77 O 16.53 -18.12 O 16.49 -10.81 O 15.24 -17.37 O 21.73 -11.36 C:142 12.76 -15.88 C:128 12.76 -14.40 C:32 13.99 -16.66 C:23 20.35 -14.09 C:35 21.19 -12.92 C:30 17.76 -15.88 C:36 16.53 -12.25 O 20.23 -7.34 O 17.76 -10.22 C:125 18.36 -5.97 C:204 13.99 -13.67 C:176 19.80 -5.97 C:157 17.91 -7.34 C:35 20.35 -10.33 C:74 16.53 -16.66 C:83 19.07 -8.22 C:29 17.76 -14.40 C:46 19.07 -13.67 C:38 16.53 -13.67 C:69 19.07 -9.57 C:102 17.76 -11.54 C:51 15.23 -14.40 C:78 15.23 -15.88 C:77 20.35 -11.82 C:48 19.07 -12.25 32 1 -1 33 2 -1 34 3 -2 35 4 -2 36 5 -1 6 26 1 7 29 1 30 8 -1 38 9 -1 41 10 -1 11 27 2 12 28 2 31 13 -1 37 14 -1 39 15 -2 40 16 -1 17 18 2 17 19 1 18 27 1 19 39 1 20 21 1 20 34 1 21 40 1 22 31 1 22 33 1 23 35 1 23 37 1 24 28 1 24 32 1 25 36 1 37 25 -2 26 28 1 26 29 2 27 38 1 29 32 1 30 36 1 30 40 1 31 39 1 32 36 1 33 34 1 33 35 1 34 41 1 35 38 1 37 41 1 38 39 1 40 41 1', 'C28H38O8', 502.335, 'M', 'np91_554_1', 5031, '', '', '1', 34, NULL, NULL),
(20126, '(-)-Jaborolone', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:23]6([C@@:22]3([H])O[C@@:12]5(O)[CH2:11][C@@:9]1([H])[C@@:8]([H])([CH2:7][C:6](=O)[C@@:5]2(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]12[CH3:19])[C@:14]4([H])[CH2:15][CH2:16][C@@:17](O)([C@@H:20]3[CH3:21])[C@:13]45[CH3:18])O[C:26](=O)[C:25]([CH3:27])=[C:24]6[CH3:28]', '[H][C@]6([C@@]3([H])O[C@@]5(O)C[C@@]1([H])[C@@]([H])(CC(=O)[C@@]2(O)CC=CC(=O)[C@]12C)[C@]4([H])CC[C@@](O)([C@@H]3C)[C@]45C)OC(=O)C(C)=C6C', '[H][C@:83]6([C@@:69]3([H])O[C@@:102]5(O)[CH2:40][C@@:38]1([H])[C@@:37]([H])([CH2:30][C:209](=O)[C@@:82]2(O)[CH2:31][CH:142]=[CH:128][C:202](=O)[C@:55]12[CH3:14])[C@:46]4([H])[CH2:23][CH2:34][C@@:79](O)([C@@H:35]3[CH3:12])[C@:48]45[CH3:11])O[C:175](=O)[C:125]([CH3:8])=[C:156]6[CH3:12]', '41 46 H 19.07 -7.20 H 17.76 -13.42 H 19.07 -14.73 H 16.53 -14.73 H 18.22 -9.27 C:27 17.47 -4.77 C:28 16.49 -7.78 C:21 21.58 -9.63 C:19 15.23 -12.92 C:18 19.07 -10.82 O 13.99 -12.18 O 20.66 -4.77 O 16.53 -18.12 O 16.49 -10.81 O 15.24 -17.37 O 21.73 -11.36 C:3 12.76 -15.88 C:2 12.76 -14.40 C:4 13.99 -16.66 C:15 20.35 -14.09 C:16 21.19 -12.92 C:7 17.76 -15.88 C:11 16.53 -12.25 O 20.23 -7.34 O 17.76 -10.22 C:25 18.36 -5.97 C:1 13.99 -13.67 C:26 19.80 -5.97 C:24 17.91 -7.34 C:6 16.53 -16.66 C:20 20.35 -10.33 C:23 19.07 -8.22 C:8 17.76 -14.40 C:14 19.07 -13.67 C:9 16.53 -13.67 C:22 19.07 -9.57 C:12 17.76 -11.54 C:10 15.23 -14.40 C:5 15.23 -15.88 C:17 20.35 -11.82 C:13 19.07 -12.25 32 1 -1 33 2 -1 34 3 -2 35 4 -2 36 5 -1 6 26 1 7 29 1 31 8 -1 38 9 -1 41 10 -1 11 27 2 12 28 2 13 30 2 37 14 -1 39 15 -2 40 16 -1 17 18 2 17 19 1 18 27 1 19 39 1 20 21 1 20 34 1 21 40 1 22 30 1 22 33 1 23 35 1 23 37 1 24 28 1 24 32 1 25 36 1 37 25 -2 26 28 1 26 29 2 27 38 1 29 32 1 30 39 1 31 36 1 31 40 1 32 36 1 33 34 1 33 35 1 34 41 1 35 38 1 37 41 1 38 39 1 40 41 1', '41 46 H 19.07 -7.20 H 17.76 -13.42 H 19.07 -14.73 H 16.53 -14.73 H 18.22 -9.27 C 17.47 -4.77 C 16.49 -7.78 C 21.58 -9.63 C 15.23 -12.92 C 19.07 -10.82 O 13.99 -12.18 O 20.66 -4.77 O 16.53 -18.12 O 16.49 -10.81 O 15.24 -17.37 O 21.73 -11.36 C 12.76 -15.88 C 12.76 -14.40 C 13.99 -16.66 C 20.35 -14.09 C 21.19 -12.92 C 17.76 -15.88 C 16.53 -12.25 O 20.23 -7.34 O 17.76 -10.22 C 18.36 -5.97 C 13.99 -13.67 C 19.80 -5.97 C 17.91 -7.34 C 16.53 -16.66 C 20.35 -10.33 C 19.07 -8.22 C 17.76 -14.40 C 19.07 -13.67 C 16.53 -13.67 C 19.07 -9.57 C 17.76 -11.54 C 15.23 -14.40 C 15.23 -15.88 C 20.35 -11.82 C 19.07 -12.25 32 1 -1 33 2 -1 34 3 -2 35 4 -2 36 5 -1 6 26 1 7 29 1 31 8 -1 38 9 -1 41 10 -1 11 27 2 12 28 2 13 30 2 37 14 -1 39 15 -2 40 16 -1 17 18 2 17 19 1 18 27 1 19 39 1 20 21 1 20 34 1 21 40 1 22 30 1 22 33 1 23 35 1 23 37 1 24 28 1 24 32 1 25 36 1 37 25 -2 26 28 1 26 29 2 27 38 1 29 32 1 30 39 1 31 36 1 31 40 1 32 36 1 33 34 1 33 35 1 34 41 1 35 38 1 37 41 1 38 39 1 40 41 1', '41 46 H 19.07 -7.20 H 17.76 -13.42 H 19.07 -14.73 H 16.53 -14.73 H 18.22 -9.27 C:8 17.47 -4.77 C:12 16.49 -7.78 C:12 21.58 -9.63 C:14 15.23 -12.92 C:11 19.07 -10.82 O 13.99 -12.18 O 20.66 -4.77 O 16.53 -18.12 O 16.49 -10.81 O 15.24 -17.37 O 21.73 -11.36 C:142 12.76 -15.88 C:128 12.76 -14.40 C:31 13.99 -16.66 C:23 20.35 -14.09 C:34 21.19 -12.92 C:30 17.76 -15.88 C:40 16.53 -12.25 O 20.23 -7.34 O 17.76 -10.22 C:125 18.36 -5.97 C:202 13.99 -13.67 C:175 19.80 -5.97 C:156 17.91 -7.34 C:209 16.53 -16.66 C:35 20.35 -10.33 C:83 19.07 -8.22 C:37 17.76 -14.40 C:46 19.07 -13.67 C:38 16.53 -13.67 C:69 19.07 -9.57 C:102 17.76 -11.54 C:55 15.23 -14.40 C:82 15.23 -15.88 C:79 20.35 -11.82 C:48 19.07 -12.25 32 1 -1 33 2 -1 34 3 -2 35 4 -2 36 5 -1 6 26 1 7 29 1 31 8 -1 38 9 -1 41 10 -1 11 27 2 12 28 2 13 30 2 37 14 -1 39 15 -2 40 16 -1 17 18 2 17 19 1 18 27 1 19 39 1 20 21 1 20 34 1 21 40 1 22 30 1 22 33 1 23 35 1 23 37 1 24 28 1 24 32 1 25 36 1 37 25 -2 26 28 1 26 29 2 27 38 1 29 32 1 30 39 1 31 36 1 31 40 1 32 36 1 33 34 1 33 35 1 34 41 1 35 38 1 37 41 1 38 39 1 40 41 1', 'C28H36O8', 500.335, 'M', 'np91_554_5', 5031, '', '', '1', 34, NULL, NULL),
(20127, '( +)-JABOROCHLOROTRIOL', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:23]6([C@@:22]3([H])O[C@@:12]5(O)[CH2:11][C@@:9]1([H])[C@@:8]([H])([CH2:7][C@H:6](Cl)[C@@:5]2(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]12[CH3:19])[C@:14]4([H])[CH2:15][CH2:16][C@@:17](O)([C@@H:20]3[CH3:21])[C@:13]45[CH3:18])O[C:26](=O)[C:25]([CH3:27])=[C:24]6[CH3:28]', '[H][C@]6([C@@]3([H])O[C@@]5(O)C[C@@]1([H])[C@@]([H])(C[C@H](Cl)[C@@]2(O)CC=CC(=O)[C@]12C)[C@]4([H])CC[C@@](O)([C@@H]3C)[C@]45C)OC(=O)C(C)=C6C', '[H][C@:82]6([C@@:69]3([H])O[C@@:101]5(O)[CH2:38][C@@:42]1([H])[C@@:34]([H])([CH2:30][C@H:65](Cl)[C@@:77]2(O)[CH2:31][CH:145]=[CH:126][C:202](=O)[C@:55]12[CH3:8])[C@:46]4([H])[CH2:22][CH2:33][C@@:79](O)([C@@H:35]3[CH3:12])[C@:48]45[CH3:10])O[C:175](=O)[C:124]([CH3:8])=[C:157]6[CH3:12]', '41 46 H 19.07 -7.20 H 17.76 -13.42 H 19.07 -14.73 H 16.53 -14.73 H 18.22 -9.27 C:27 17.47 -4.77 C:28 16.49 -7.78 C:21 21.58 -9.63 C:19 15.23 -12.92 C:18 19.07 -10.82 O 13.99 -12.18 O 20.66 -4.77 O 16.49 -10.81 O 15.24 -17.37 O 21.73 -11.36 Cl 16.53 -18.12 C:3 12.76 -15.88 C:2 12.76 -14.40 C:4 13.99 -16.66 C:15 20.35 -14.09 C:16 21.19 -12.92 C:7 17.76 -15.88 C:11 16.53 -12.25 O 20.23 -7.34 O 17.76 -10.22 C:25 18.36 -5.97 C:1 13.99 -13.67 C:24 17.91 -7.34 C:26 19.80 -5.97 C:20 20.35 -10.33 C:6 16.53 -16.66 C:23 19.07 -8.22 C:8 17.76 -14.40 C:14 19.07 -13.67 C:9 16.53 -13.67 C:22 19.07 -9.57 C:10 15.23 -14.40 C:12 17.76 -11.54 C:13 19.07 -12.25 C:5 15.23 -15.88 C:17 20.35 -11.82 32 1 -1 33 2 -1 34 3 -2 35 4 -2 36 5 -1 6 26 1 7 28 1 30 8 -1 37 9 -1 39 10 -1 11 27 2 12 29 2 38 13 -1 40 14 -2 41 15 -1 31 16 -2 17 18 2 17 19 1 18 27 1 19 40 1 20 21 1 20 34 1 21 41 1 22 31 1 22 33 1 23 35 1 23 38 1 24 29 1 24 32 1 25 36 1 38 25 -2 26 28 2 26 29 1 27 37 1 28 32 1 30 36 1 30 41 1 31 40 1 32 36 1 33 34 1 33 35 1 34 39 1 35 37 1 37 40 1 38 39 1 39 41 1', '41 46 H 19.07 -7.20 H 17.76 -13.42 H 19.07 -14.73 H 16.53 -14.73 H 18.22 -9.27 C 17.47 -4.77 C 16.49 -7.78 C 21.58 -9.63 C 15.23 -12.92 C 19.07 -10.82 O 13.99 -12.18 O 20.66 -4.77 O 16.49 -10.81 O 15.24 -17.37 O 21.73 -11.36 Cl 16.53 -18.12 C 12.76 -15.88 C 12.76 -14.40 C 13.99 -16.66 C 20.35 -14.09 C 21.19 -12.92 C 17.76 -15.88 C 16.53 -12.25 O 20.23 -7.34 O 17.76 -10.22 C 18.36 -5.97 C 13.99 -13.67 C 17.91 -7.34 C 19.80 -5.97 C 20.35 -10.33 C 16.53 -16.66 C 19.07 -8.22 C 17.76 -14.40 C 19.07 -13.67 C 16.53 -13.67 C 19.07 -9.57 C 15.23 -14.40 C 17.76 -11.54 C 19.07 -12.25 C 15.23 -15.88 C 20.35 -11.82 32 1 -1 33 2 -1 34 3 -2 35 4 -2 36 5 -1 6 26 1 7 28 1 30 8 -1 37 9 -1 39 10 -1 11 27 2 12 29 2 38 13 -1 40 14 -2 41 15 -1 31 16 -2 17 18 2 17 19 1 18 27 1 19 40 1 20 21 1 20 34 1 21 41 1 22 31 1 22 33 1 23 35 1 23 38 1 24 29 1 24 32 1 25 36 1 38 25 -2 26 28 2 26 29 1 27 37 1 28 32 1 30 36 1 30 41 1 31 40 1 32 36 1 33 34 1 33 35 1 34 39 1 35 37 1 37 40 1 38 39 1 39 41 1', '41 46 H 19.07 -7.20 H 17.76 -13.42 H 19.07 -14.73 H 16.53 -14.73 H 18.22 -9.27 C:8 17.47 -4.77 C:12 16.49 -7.78 C:12 21.58 -9.63 C:8 15.23 -12.92 C:10 19.07 -10.82 O 13.99 -12.18 O 20.66 -4.77 O 16.49 -10.81 O 15.24 -17.37 O 21.73 -11.36 Cl 16.53 -18.12 C:145 12.76 -15.88 C:126 12.76 -14.40 C:31 13.99 -16.66 C:22 20.35 -14.09 C:33 21.19 -12.92 C:30 17.76 -15.88 C:38 16.53 -12.25 O 20.23 -7.34 O 17.76 -10.22 C:124 18.36 -5.97 C:202 13.99 -13.67 C:157 17.91 -7.34 C:175 19.80 -5.97 C:35 20.35 -10.33 C:65 16.53 -16.66 C:82 19.07 -8.22 C:34 17.76 -14.40 C:46 19.07 -13.67 C:42 16.53 -13.67 C:69 19.07 -9.57 C:55 15.23 -14.40 C:101 17.76 -11.54 C:48 19.07 -12.25 C:77 15.23 -15.88 C:79 20.35 -11.82 32 1 -1 33 2 -1 34 3 -2 35 4 -2 36 5 -1 6 26 1 7 28 1 30 8 -1 37 9 -1 39 10 -1 11 27 2 12 29 2 38 13 -1 40 14 -2 41 15 -1 31 16 -2 17 18 2 17 19 1 18 27 1 19 40 1 20 21 1 20 34 1 21 41 1 22 31 1 22 33 1 23 35 1 23 38 1 24 29 1 24 32 1 25 36 1 38 25 -2 26 28 2 26 29 1 27 37 1 28 32 1 30 36 1 30 41 1 31 40 1 32 36 1 33 34 1 33 35 1 34 39 1 35 37 1 37 40 1 38 39 1 39 41 1', 'C28H37ClO7', 520.788, 'C+M', 'np91_554_6', 5031, '', '', '1', 34, NULL, NULL),
(20128, '(+)-JABOROMAGELLONE', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@@H:20]([CH3:21])[C@:17]4(O)[CH2:16][CH2:15][C@@:14]3([H])[C@:8]2([H])[CH2:7][C@@H:6](O)[C@@:5]1(O)[CH2:4][CH2:3][CH2:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][C:12](=O)[C@@:13]34[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O5', '[H][C@]5([C@@H](C)[C@]4(O)CC[C@@]3([H])[C@]2([H])C[C@@H](O)[C@@]1(O)CCCC(=O)[C@]1(C)[C@@]2([H])CC(=O)[C@@]34C)CC(C)=C(C)C(=O)O5', '[H][C@:78]5([C@@H:43]([CH3:13])[C@:83]4(O)[CH2:37][CH2:23][C@@:48]3([H])[C@:29]2([H])[CH2:39][C@@H:74](O)[C@@:78]1(O)[CH2:30][CH2:20][CH2:33][C:214](=O)[C@:54]1([CH3:16])[C@@:39]2([H])[CH2:33][C:214](=O)[C@@:60]34[CH3:18])[CH2:33][C:151]([CH3:20])=[C:121]([CH3:12])[C:167](=O)O5', '39 43 H 19.94 -9.92 H 16.78 -13.52 H 14.23 -13.52 H 15.47 -12.10 C:28 22.19 -5.96 C:27 24.08 -8.05 C:21 17.58 -8.14 C:19 12.91 -11.73 C:18 16.78 -9.60 O 23.22 -10.69 O 11.67 -11.07 O 15.47 -8.91 O 14.26 -16.85 O 17.67 -11.90 O 12.92 -16.10 C:3 10.41 -14.70 C:2 10.41 -13.21 C:4 11.67 -15.46 C:15 18.09 -12.87 C:16 18.92 -11.73 C:23 20.38 -7.60 C:11 14.23 -11.03 C:7 15.47 -14.70 O 20.92 -9.99 C:24 21.76 -7.30 C:25 22.71 -8.34 C:26 22.29 -9.69 C:1 11.67 -12.46 C:12 15.47 -10.30 C:20 18.52 -9.22 C:6 14.23 -15.46 C:22 19.94 -8.92 C:14 16.78 -12.46 C:9 14.23 -12.46 C:8 15.47 -13.21 C:10 12.91 -13.21 C:13 16.78 -11.03 C:17 18.09 -10.59 C:5 12.91 -14.70 32 1 -2 33 2 -2 34 3 -2 35 4 -1 5 25 1 6 26 1 30 7 -2 36 8 -1 37 9 -1 10 27 2 11 28 2 12 29 2 31 13 -1 38 14 -1 39 15 -2 16 17 1 16 18 1 17 28 1 18 39 1 19 20 1 19 33 1 20 38 1 21 25 1 21 32 1 22 29 1 22 34 1 23 31 1 23 35 1 24 27 1 24 32 1 25 26 2 26 27 1 28 36 1 29 37 1 30 32 1 30 38 1 31 39 1 33 35 1 33 37 1 34 35 1 34 36 1 36 39 1 37 38 1', '39 43 H 19.94 -9.92 H 16.78 -13.52 H 14.23 -13.52 H 15.47 -12.10 C 22.19 -5.96 C 24.08 -8.05 C 17.58 -8.14 C 12.91 -11.73 C 16.78 -9.60 O 23.22 -10.69 O 11.67 -11.07 O 15.47 -8.91 O 14.26 -16.85 O 17.67 -11.90 O 12.92 -16.10 C 10.41 -14.70 C 10.41 -13.21 C 11.67 -15.46 C 18.09 -12.87 C 18.92 -11.73 C 20.38 -7.60 C 14.23 -11.03 C 15.47 -14.70 O 20.92 -9.99 C 21.76 -7.30 C 22.71 -8.34 C 22.29 -9.69 C 11.67 -12.46 C 15.47 -10.30 C 18.52 -9.22 C 14.23 -15.46 C 19.94 -8.92 C 16.78 -12.46 C 14.23 -12.46 C 15.47 -13.21 C 12.91 -13.21 C 16.78 -11.03 C 18.09 -10.59 C 12.91 -14.70 32 1 -2 33 2 -2 34 3 -2 35 4 -1 5 25 1 6 26 1 30 7 -2 36 8 -1 37 9 -1 10 27 2 11 28 2 12 29 2 31 13 -1 38 14 -1 39 15 -2 16 17 1 16 18 1 17 28 1 18 39 1 19 20 1 19 33 1 20 38 1 21 25 1 21 32 1 22 29 1 22 34 1 23 31 1 23 35 1 24 27 1 24 32 1 25 26 2 26 27 1 28 36 1 29 37 1 30 32 1 30 38 1 31 39 1 33 35 1 33 37 1 34 35 1 34 36 1 36 39 1 37 38 1', '39 43 H 19.94 -9.92 H 16.78 -13.52 H 14.23 -13.52 H 15.47 -12.10 C:20 22.19 -5.96 C:12 24.08 -8.05 C:13 17.58 -8.14 C:16 12.91 -11.73 C:18 16.78 -9.60 O 23.22 -10.69 O 11.67 -11.07 O 15.47 -8.91 O 14.26 -16.85 O 17.67 -11.90 O 12.92 -16.10 C:20 10.41 -14.70 C:33 10.41 -13.21 C:30 11.67 -15.46 C:23 18.09 -12.87 C:37 18.92 -11.73 C:33 20.38 -7.60 C:33 14.23 -11.03 C:39 15.47 -14.70 O 20.92 -9.99 C:151 21.76 -7.30 C:121 22.71 -8.34 C:167 22.29 -9.69 C:214 11.67 -12.46 C:214 15.47 -10.30 C:43 18.52 -9.22 C:74 14.23 -15.46 C:78 19.94 -8.92 C:48 16.78 -12.46 C:39 14.23 -12.46 C:29 15.47 -13.21 C:54 12.91 -13.21 C:60 16.78 -11.03 C:83 18.09 -10.59 C:78 12.91 -14.70 32 1 -2 33 2 -2 34 3 -2 35 4 -1 5 25 1 6 26 1 30 7 -2 36 8 -1 37 9 -1 10 27 2 11 28 2 12 29 2 31 13 -1 38 14 -1 39 15 -2 16 17 1 16 18 1 17 28 1 18 39 1 19 20 1 19 33 1 20 38 1 21 25 1 21 32 1 22 29 1 22 34 1 23 31 1 23 35 1 24 27 1 24 32 1 25 26 2 26 27 1 28 36 1 29 37 1 30 32 1 30 38 1 31 39 1 33 35 1 33 37 1 34 35 1 34 36 1 36 39 1 37 38 1', 'C28H40O7', 488.327, 'C+M', 'np91_554_11', 5031, '', '', '1', 34, NULL, NULL),
(20129, 'Jaborosalactone V', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@@H:20]([CH3:21])[C@@:17]4([H])[CH2:16][CH2:15][C@@:14]5([H])[C@:8]3([H])[CH2:7][C@H:6]1O[C@:5]12[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]2([CH2:19]O)[C@@:9]3([H])[CH2:11][CH2:12][C@:13]45[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O)[C:26](=O)O6', '[H][C@]6([C@@H](C)[C@@]4([H])CC[C@@]5([H])[C@]3([H])C[C@H]1O[C@]12CC=CC(=O)[C@]2(CO)[C@@]3([H])CC[C@]45C)CC(C)=C(CO)C(=O)O6', '[H][C@:79]6([C@@H:39]([CH3:13])[C@@:52]4([H])[CH2:27][CH2:23][C@@:57]5([H])[C@:31]3([H])[CH2:31][C@H:62]1O[C@:62]12[CH2:34][CH:145]=[CH:130][C:201](=O)[C@:53]2([CH2:64]O)[C@@:45]3([H])[CH2:24][CH2:40][C@:43]45[CH3:12])[CH2:30][C:153]([CH3:20])=[C:126]([CH2:58]O)[C:167](=O)O6', '39 44 H 19.47 -10.30 H 17.29 -11.97 H 16.30 -13.92 H 13.73 -13.92 H 14.98 -12.50 C:28 21.73 -6.32 C:21 17.10 -8.51 C:18 16.30 -9.97 O 11.16 -11.47 O 22.76 -11.09 O 24.55 -9.46 O 13.10 -10.93 C:3 9.90 -15.12 C:2 9.90 -13.62 C:27 23.62 -8.42 C:19 12.41 -12.13 C:4 11.16 -15.87 C:16 18.44 -12.13 C:15 17.61 -13.28 C:11 13.73 -11.43 C:12 14.98 -10.68 C:23 19.92 -7.97 C:7 14.98 -15.12 O 20.45 -10.37 O 12.48 -16.54 C:24 21.29 -7.67 C:1 11.16 -12.86 C:26 21.83 -10.06 C:25 22.24 -8.71 C:20 18.05 -9.60 C:6 13.73 -15.87 C:22 19.47 -9.30 C:17 17.61 -10.97 C:14 16.30 -12.86 C:9 13.73 -12.86 C:8 14.98 -13.62 C:13 16.30 -11.43 C:5 12.41 -15.12 C:10 12.41 -13.62 32 1 -2 33 2 -2 34 3 -2 35 4 -2 36 5 -1 6 26 1 30 7 -2 37 8 -1 9 27 2 10 28 2 11 15 1 12 16 1 13 14 2 13 17 1 14 27 1 15 29 1 39 16 -1 17 38 1 18 19 1 18 33 1 19 34 1 20 21 1 20 35 1 21 37 1 22 26 1 22 32 1 23 31 1 23 36 1 24 28 1 24 32 1 31 25 -1 38 25 -1 26 29 2 27 39 1 28 29 1 30 32 1 30 33 1 31 38 1 33 37 1 34 36 1 34 37 1 35 36 1 35 39 1 38 39 1', '39 44 H 19.47 -10.30 H 17.29 -11.97 H 16.30 -13.92 H 13.73 -13.92 H 14.98 -12.50 C 21.73 -6.32 C 17.10 -8.51 C 16.30 -9.97 O 11.16 -11.47 O 22.76 -11.09 O 24.55 -9.46 O 13.10 -10.93 C 9.90 -15.12 C 9.90 -13.62 C 23.62 -8.42 C 12.41 -12.13 C 11.16 -15.87 C 18.44 -12.13 C 17.61 -13.28 C 13.73 -11.43 C 14.98 -10.68 C 19.92 -7.97 C 14.98 -15.12 O 20.45 -10.37 O 12.48 -16.54 C 21.29 -7.67 C 11.16 -12.86 C 21.83 -10.06 C 22.24 -8.71 C 18.05 -9.60 C 13.73 -15.87 C 19.47 -9.30 C 17.61 -10.97 C 16.30 -12.86 C 13.73 -12.86 C 14.98 -13.62 C 16.30 -11.43 C 12.41 -15.12 C 12.41 -13.62 32 1 -2 33 2 -2 34 3 -2 35 4 -2 36 5 -1 6 26 1 30 7 -2 37 8 -1 9 27 2 10 28 2 11 15 1 12 16 1 13 14 2 13 17 1 14 27 1 15 29 1 39 16 -1 17 38 1 18 19 1 18 33 1 19 34 1 20 21 1 20 35 1 21 37 1 22 26 1 22 32 1 23 31 1 23 36 1 24 28 1 24 32 1 31 25 -1 38 25 -1 26 29 2 27 39 1 28 29 1 30 32 1 30 33 1 31 38 1 33 37 1 34 36 1 34 37 1 35 36 1 35 39 1 38 39 1', '39 44 H 19.47 -10.30 H 17.29 -11.97 H 16.30 -13.92 H 13.73 -13.92 H 14.98 -12.50 C:20 21.73 -6.32 C:13 17.10 -8.51 C:12 16.30 -9.97 O 11.16 -11.47 O 22.76 -11.09 O 24.55 -9.46 O 13.10 -10.93 C:145 9.90 -15.12 C:130 9.90 -13.62 C:58 23.62 -8.42 C:64 12.41 -12.13 C:34 11.16 -15.87 C:27 18.44 -12.13 C:23 17.61 -13.28 C:24 13.73 -11.43 C:40 14.98 -10.68 C:30 19.92 -7.97 C:31 14.98 -15.12 O 20.45 -10.37 O 12.48 -16.54 C:153 21.29 -7.67 C:201 11.16 -12.86 C:167 21.83 -10.06 C:126 22.24 -8.71 C:39 18.05 -9.60 C:62 13.73 -15.87 C:79 19.47 -9.30 C:52 17.61 -10.97 C:57 16.30 -12.86 C:45 13.73 -12.86 C:31 14.98 -13.62 C:43 16.30 -11.43 C:62 12.41 -15.12 C:53 12.41 -13.62 32 1 -2 33 2 -2 34 3 -2 35 4 -2 36 5 -1 6 26 1 30 7 -2 37 8 -1 9 27 2 10 28 2 11 15 1 12 16 1 13 14 2 13 17 1 14 27 1 15 29 1 39 16 -1 17 38 1 18 19 1 18 33 1 19 34 1 20 21 1 20 35 1 21 37 1 22 26 1 22 32 1 23 31 1 23 36 1 24 28 1 24 32 1 31 25 -1 38 25 -1 26 29 2 27 39 1 28 29 1 30 32 1 30 33 1 31 38 1 33 37 1 34 36 1 34 37 1 35 36 1 35 39 1 38 39 1', 'C28H38O6', 470.336, 'C', 'np96_66_3', 5032, '', '', '1', 34, NULL, NULL),
(20130, 'Jaborosalactone W', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@@H:20]([CH3:21])[C@@:17]4([H])[CH2:16][CH2:15][C@@:14]5([H])[C@:8]3([H])[CH2:7][C@H:6]1O[C@:5]12[CH2:4][CH2:3][CH2:2][C:1](=O)[C@:10]2([CH2:19]O)[C@@:9]3([H])[CH2:11][CH2:12][C@:13]45[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O)[C:26](=O)O6', '[H][C@]6([C@@H](C)[C@@]4([H])CC[C@@]5([H])[C@]3([H])C[C@H]1O[C@]12CCCC(=O)[C@]2(CO)[C@@]3([H])CC[C@]45C)CC(C)=C(CO)C(=O)O6', '[H][C@:79]6([C@@H:39]([CH3:13])[C@@:52]4([H])[CH2:27][CH2:23][C@@:57]5([H])[C@:31]3([H])[CH2:31][C@H:59]1O[C@:64]12[CH2:36][CH2:18][CH2:31][C:211](=O)[C@:56]2([CH2:63]O)[C@@:43]3([H])[CH2:22][CH2:39][C@:43]45[CH3:12])[CH2:30][C:153]([CH3:20])=[C:126]([CH2:58]O)[C:167](=O)O6', '39 44 H 19.48 -10.30 H 17.29 -11.97 H 16.30 -13.92 H 13.73 -13.92 H 14.98 -12.50 C:28 21.74 -6.32 C:21 17.10 -8.51 C:18 16.30 -9.97 O 22.77 -11.09 O 11.16 -11.47 O 24.56 -9.46 O 13.10 -10.93 C:27 23.63 -8.42 C:3 9.90 -15.12 C:19 12.41 -12.13 C:2 9.90 -13.62 C:4 11.16 -15.87 C:16 18.45 -12.13 C:15 17.61 -13.28 C:11 13.73 -11.43 C:12 14.98 -10.68 C:23 19.93 -7.97 C:7 14.98 -15.12 O 20.46 -10.37 O 12.48 -16.54 C:24 21.30 -7.67 C:26 21.84 -10.06 C:1 11.16 -12.86 C:25 22.25 -8.71 C:20 18.06 -9.60 C:6 13.73 -15.87 C:22 19.48 -9.30 C:17 17.61 -10.97 C:14 16.30 -12.86 C:9 13.73 -12.86 C:8 14.98 -13.62 C:13 16.30 -11.43 C:5 12.41 -15.12 C:10 12.41 -13.62 32 1 -2 33 2 -2 34 3 -2 35 4 -2 36 5 -1 6 26 1 30 7 -2 37 8 -1 9 27 2 10 28 2 11 13 1 12 15 1 13 29 1 14 16 1 14 17 1 39 15 -1 16 28 1 17 38 1 18 19 1 18 33 1 19 34 1 20 21 1 20 35 1 21 37 1 22 26 1 22 32 1 23 31 1 23 36 1 24 27 1 24 32 1 31 25 -1 38 25 -1 26 29 2 27 29 1 28 39 1 30 32 1 30 33 1 31 38 1 33 37 1 34 36 1 34 37 1 35 36 1 35 39 1 38 39 1', '39 44 H 19.48 -10.30 H 17.29 -11.97 H 16.30 -13.92 H 13.73 -13.92 H 14.98 -12.50 C 21.74 -6.32 C 17.10 -8.51 C 16.30 -9.97 O 22.77 -11.09 O 11.16 -11.47 O 24.56 -9.46 O 13.10 -10.93 C 23.63 -8.42 C 9.90 -15.12 C 12.41 -12.13 C 9.90 -13.62 C 11.16 -15.87 C 18.45 -12.13 C 17.61 -13.28 C 13.73 -11.43 C 14.98 -10.68 C 19.93 -7.97 C 14.98 -15.12 O 20.46 -10.37 O 12.48 -16.54 C 21.30 -7.67 C 21.84 -10.06 C 11.16 -12.86 C 22.25 -8.71 C 18.06 -9.60 C 13.73 -15.87 C 19.48 -9.30 C 17.61 -10.97 C 16.30 -12.86 C 13.73 -12.86 C 14.98 -13.62 C 16.30 -11.43 C 12.41 -15.12 C 12.41 -13.62 32 1 -2 33 2 -2 34 3 -2 35 4 -2 36 5 -1 6 26 1 30 7 -2 37 8 -1 9 27 2 10 28 2 11 13 1 12 15 1 13 29 1 14 16 1 14 17 1 39 15 -1 16 28 1 17 38 1 18 19 1 18 33 1 19 34 1 20 21 1 20 35 1 21 37 1 22 26 1 22 32 1 23 31 1 23 36 1 24 27 1 24 32 1 31 25 -1 38 25 -1 26 29 2 27 29 1 28 39 1 30 32 1 30 33 1 31 38 1 33 37 1 34 36 1 34 37 1 35 36 1 35 39 1 38 39 1', '39 44 H 19.48 -10.30 H 17.29 -11.97 H 16.30 -13.92 H 13.73 -13.92 H 14.98 -12.50 C:20 21.74 -6.32 C:13 17.10 -8.51 C:12 16.30 -9.97 O 22.77 -11.09 O 11.16 -11.47 O 24.56 -9.46 O 13.10 -10.93 C:58 23.63 -8.42 C:18 9.90 -15.12 C:63 12.41 -12.13 C:31 9.90 -13.62 C:36 11.16 -15.87 C:27 18.45 -12.13 C:23 17.61 -13.28 C:22 13.73 -11.43 C:39 14.98 -10.68 C:30 19.93 -7.97 C:31 14.98 -15.12 O 20.46 -10.37 O 12.48 -16.54 C:153 21.30 -7.67 C:167 21.84 -10.06 C:211 11.16 -12.86 C:126 22.25 -8.71 C:39 18.06 -9.60 C:59 13.73 -15.87 C:79 19.48 -9.30 C:52 17.61 -10.97 C:57 16.30 -12.86 C:43 13.73 -12.86 C:31 14.98 -13.62 C:43 16.30 -11.43 C:64 12.41 -15.12 C:56 12.41 -13.62 32 1 -2 33 2 -2 34 3 -2 35 4 -2 36 5 -1 6 26 1 30 7 -2 37 8 -1 9 27 2 10 28 2 11 13 1 12 15 1 13 29 1 14 16 1 14 17 1 39 15 -1 16 28 1 17 38 1 18 19 1 18 33 1 19 34 1 20 21 1 20 35 1 21 37 1 22 26 1 22 32 1 23 31 1 23 36 1 24 27 1 24 32 1 31 25 -1 38 25 -1 26 29 2 27 29 1 28 39 1 30 32 1 30 33 1 31 38 1 33 37 1 34 36 1 34 37 1 35 36 1 35 39 1 38 39 1', 'C28H40O6', 472.336, 'C', 'np96_66_4', 5032, '', '', '1', 34, NULL, NULL),
(20131, 'Jaborosalactone X', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@@H:20]([CH3:21])[C@@:17]3([H])[CH2:16][CH2:15][C@@:14]4([H])[C@:8]2([H])[CH2:7][C@@H:6](O)[C@@:5]1(O)[C@@H:4](O)[CH2:3][CH2:2][C:1](=O)[C@:10]1([CH2:19]O)[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O)[C:26](=O)O5', '[H][C@]5([C@@H](C)[C@@]3([H])CC[C@@]4([H])[C@]2([H])C[C@@H](O)[C@@]1(O)[C@@H](O)CCC(=O)[C@]1(CO)[C@@]2([H])CC[C@]34C)CC(C)=C(CO)C(=O)O5', '[H][C@:79]5([C@@H:39]([CH3:13])[C@@:52]3([H])[CH2:27][CH2:23][C@@:56]4([H])[C@:38]2([H])[CH2:33][C@@H:73](O)[C@@:72]1(O)[C@@H:68](O)[CH2:44][CH2:40][C:209](=O)[C@:53]1([CH2:62]O)[C@@:29]2([H])[CH2:24][CH2:40][C@:43]34[CH3:12])[CH2:30][C:153]([CH3:20])=[C:126]([CH2:57]O)[C:167](=O)O5', '41 45 H 19.49 -9.92 H 17.30 -11.59 H 16.31 -13.54 H 13.73 -13.54 H 14.99 -12.12 C:28 21.76 -5.93 C:21 17.11 -8.12 C:18 16.31 -9.59 O 22.79 -10.71 O 11.16 -11.09 O 24.58 -9.07 O 13.11 -10.55 O 11.16 -16.89 O 13.73 -16.89 O 12.44 -16.14 C:27 23.65 -8.03 C:19 12.44 -11.75 C:2 9.91 -13.24 C:3 9.91 -14.74 C:16 18.46 -11.75 C:15 17.62 -12.90 C:11 13.74 -11.05 C:12 14.99 -10.30 C:23 19.94 -7.58 C:7 14.99 -14.74 O 20.47 -9.99 C:24 21.32 -7.28 C:26 21.86 -9.68 C:1 11.16 -12.48 C:25 22.27 -8.32 C:20 18.07 -9.21 C:4 11.17 -15.49 C:6 13.74 -15.49 C:22 19.49 -8.91 C:17 17.62 -10.59 C:14 16.31 -12.48 C:9 13.74 -12.48 C:8 14.99 -13.24 C:13 16.31 -11.05 C:5 12.42 -14.74 C:10 12.44 -13.24 34 1 -2 35 2 -2 36 3 -2 37 4 -2 38 5 -1 6 27 1 31 7 -2 39 8 -1 9 28 2 10 29 2 11 16 1 12 17 1 32 13 -1 33 14 -1 40 15 -2 16 30 1 41 17 -1 18 19 1 18 29 1 19 32 1 20 21 1 20 35 1 21 36 1 22 23 1 22 37 1 23 39 1 24 27 1 24 34 1 25 33 1 25 38 1 26 28 1 26 34 1 27 30 2 28 30 1 29 41 1 31 34 1 31 35 1 32 40 1 33 40 1 35 39 1 36 38 1 36 39 1 37 38 1 37 41 1 40 41 1', '41 45 H 19.49 -9.92 H 17.30 -11.59 H 16.31 -13.54 H 13.73 -13.54 H 14.99 -12.12 C 21.76 -5.93 C 17.11 -8.12 C 16.31 -9.59 O 22.79 -10.71 O 11.16 -11.09 O 24.58 -9.07 O 13.11 -10.55 O 11.16 -16.89 O 13.73 -16.89 O 12.44 -16.14 C 23.65 -8.03 C 12.44 -11.75 C 9.91 -13.24 C 9.91 -14.74 C 18.46 -11.75 C 17.62 -12.90 C 13.74 -11.05 C 14.99 -10.30 C 19.94 -7.58 C 14.99 -14.74 O 20.47 -9.99 C 21.32 -7.28 C 21.86 -9.68 C 11.16 -12.48 C 22.27 -8.32 C 18.07 -9.21 C 11.17 -15.49 C 13.74 -15.49 C 19.49 -8.91 C 17.62 -10.59 C 16.31 -12.48 C 13.74 -12.48 C 14.99 -13.24 C 16.31 -11.05 C 12.42 -14.74 C 12.44 -13.24 34 1 -2 35 2 -2 36 3 -2 37 4 -2 38 5 -1 6 27 1 31 7 -2 39 8 -1 9 28 2 10 29 2 11 16 1 12 17 1 32 13 -1 33 14 -1 40 15 -2 16 30 1 41 17 -1 18 19 1 18 29 1 19 32 1 20 21 1 20 35 1 21 36 1 22 23 1 22 37 1 23 39 1 24 27 1 24 34 1 25 33 1 25 38 1 26 28 1 26 34 1 27 30 2 28 30 1 29 41 1 31 34 1 31 35 1 32 40 1 33 40 1 35 39 1 36 38 1 36 39 1 37 38 1 37 41 1 40 41 1', '41 45 H 19.49 -9.92 H 17.30 -11.59 H 16.31 -13.54 H 13.73 -13.54 H 14.99 -12.12 C:20 21.76 -5.93 C:13 17.11 -8.12 C:12 16.31 -9.59 O 22.79 -10.71 O 11.16 -11.09 O 24.58 -9.07 O 13.11 -10.55 O 11.16 -16.89 O 13.73 -16.89 O 12.44 -16.14 C:57 23.65 -8.03 C:62 12.44 -11.75 C:40 9.91 -13.24 C:44 9.91 -14.74 C:27 18.46 -11.75 C:23 17.62 -12.90 C:24 13.74 -11.05 C:40 14.99 -10.30 C:30 19.94 -7.58 C:33 14.99 -14.74 O 20.47 -9.99 C:153 21.32 -7.28 C:167 21.86 -9.68 C:209 11.16 -12.48 C:126 22.27 -8.32 C:39 18.07 -9.21 C:68 11.17 -15.49 C:73 13.74 -15.49 C:79 19.49 -8.91 C:52 17.62 -10.59 C:56 16.31 -12.48 C:29 13.74 -12.48 C:38 14.99 -13.24 C:43 16.31 -11.05 C:72 12.42 -14.74 C:53 12.44 -13.24 34 1 -2 35 2 -2 36 3 -2 37 4 -2 38 5 -1 6 27 1 31 7 -2 39 8 -1 9 28 2 10 29 2 11 16 1 12 17 1 32 13 -1 33 14 -1 40 15 -2 16 30 1 41 17 -1 18 19 1 18 29 1 19 32 1 20 21 1 20 35 1 21 36 1 22 23 1 22 37 1 23 39 1 24 27 1 24 34 1 25 33 1 25 38 1 26 28 1 26 34 1 27 30 2 28 30 1 29 41 1 31 34 1 31 35 1 32 40 1 33 40 1 35 39 1 36 38 1 36 39 1 37 38 1 37 41 1 40 41 1', 'C28H42O8', 506.335, 'C', 'np96_66_5', 5032, '', '', '1', 34, NULL, NULL),
(20132, 'Yielded diacetate', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@@H:20]([CH3:21])[C@@:17]3([H])[CH2:16][CH2:15][C@@:14]4([H])[C@:8]2([H])[CH2:7][C@@H:6](O[C:6001]([CH3:6002])=O)[C@@:5]1(O)[C@@H:4](O)[CH2:3][CH2:2][C:1](=O)[C@:10]1([CH2:19]O)[C@@:9]2([H])[CH2:11][CH2:12][C@:13]34[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH2:27]O[C:27001]([CH3:27002])=O)[C:26](=O)O5', '[H][C@]5([C@@H](C)[C@@]3([H])CC[C@@]4([H])[C@]2([H])C[C@@H](OC(C)=O)[C@@]1(O)[C@@H](O)CCC(=O)[C@]1(CO)[C@@]2([H])CC[C@]34C)CC(C)=C(COC(C)=O)C(=O)O5', '[H][C@:78]5([C@@H:39]([CH3:13])[C@@:52]3([H])[CH2:27][CH2:22][C@@:55]4([H])[C@:38]2([H])[CH2:30][C@@H:74](O[C:171]([CH3:21])=O)[C@@:72]1(O)[C@@H:67](O)[CH2:44][CH2:40][C:208](=O)[C@:53]1([CH2:61]O)[C@@:30]2([H])[CH2:24][CH2:40][C@:43]34[CH3:12])[CH2:30][C:157]([CH3:21])=[C:122]([CH2:58]O[C:170]([CH3:21])=O)[C:167](=O)O5', '47 51 H 18.37 -8.90 H 16.18 -10.57 H 15.19 -12.52 H 13.87 -11.10 H 12.62 -12.52 C:27002 25.76 -8.81 C:6002 13.81 -17.98 C:28 20.64 -4.91 C:21 15.99 -7.10 C:18 15.19 -8.57 O 25.28 -6.45 O 15.04 -15.89 O 21.67 -9.69 O 10.05 -10.07 O 11.99 -9.53 O 10.04 -15.87 O 11.32 -15.12 C:19 11.32 -10.73 C:2 8.79 -12.22 C:3 8.79 -13.72 C:27 22.53 -7.01 C:16 17.34 -10.73 C:15 16.50 -11.88 C:11 12.62 -10.03 C:12 13.87 -9.28 C:23 18.82 -6.56 C:7 13.87 -13.72 O 23.45 -8.05 O 12.61 -15.87 O 19.35 -8.97 C:27001 24.83 -7.77 C:6001 13.81 -16.58 C:24 20.20 -6.26 C:26 20.74 -8.66 C:1 10.05 -11.46 C:25 21.15 -7.30 C:20 16.95 -8.19 C:4 10.05 -14.47 C:6 12.62 -14.47 C:22 18.37 -7.89 C:17 16.50 -9.57 C:14 15.19 -11.46 C:8 13.87 -12.22 C:9 12.62 -11.46 C:13 15.19 -10.03 C:5 11.32 -13.72 C:10 11.32 -12.22 40 1 -2 41 2 -2 42 3 -2 43 4 -1 44 5 -2 6 31 1 7 32 1 8 33 1 37 9 -2 45 10 -1 11 31 2 12 32 2 13 34 2 14 35 2 15 18 1 38 16 -1 46 17 -2 47 18 -1 19 20 1 19 35 1 20 38 1 21 28 1 21 36 1 22 23 1 22 41 1 23 42 1 24 25 1 24 44 1 25 45 1 26 33 1 26 40 1 27 39 1 27 43 1 28 31 1 29 32 1 39 29 -1 30 34 1 30 40 1 33 36 2 34 36 1 35 47 1 37 40 1 37 41 1 38 46 1 39 46 1 41 45 1 42 43 1 42 45 1 43 44 1 44 47 1 46 47 1', '47 51 H 18.37 -8.90 H 16.18 -10.57 H 15.19 -12.52 H 13.87 -11.10 H 12.62 -12.52 C 25.76 -8.81 C 13.81 -17.98 C 20.64 -4.91 C 15.99 -7.10 C 15.19 -8.57 O 25.28 -6.45 O 15.04 -15.89 O 21.67 -9.69 O 10.05 -10.07 O 11.99 -9.53 O 10.04 -15.87 O 11.32 -15.12 C 11.32 -10.73 C 8.79 -12.22 C 8.79 -13.72 C 22.53 -7.01 C 17.34 -10.73 C 16.50 -11.88 C 12.62 -10.03 C 13.87 -9.28 C 18.82 -6.56 C 13.87 -13.72 O 23.45 -8.05 O 12.61 -15.87 O 19.35 -8.97 C 24.83 -7.77 C 13.81 -16.58 C 20.20 -6.26 C 20.74 -8.66 C 10.05 -11.46 C 21.15 -7.30 C 16.95 -8.19 C 10.05 -14.47 C 12.62 -14.47 C 18.37 -7.89 C 16.50 -9.57 C 15.19 -11.46 C 13.87 -12.22 C 12.62 -11.46 C 15.19 -10.03 C 11.32 -13.72 C 11.32 -12.22 40 1 -2 41 2 -2 42 3 -2 43 4 -1 44 5 -2 6 31 1 7 32 1 8 33 1 37 9 -2 45 10 -1 11 31 2 12 32 2 13 34 2 14 35 2 15 18 1 38 16 -1 46 17 -2 47 18 -1 19 20 1 19 35 1 20 38 1 21 28 1 21 36 1 22 23 1 22 41 1 23 42 1 24 25 1 24 44 1 25 45 1 26 33 1 26 40 1 27 39 1 27 43 1 28 31 1 29 32 1 39 29 -1 30 34 1 30 40 1 33 36 2 34 36 1 35 47 1 37 40 1 37 41 1 38 46 1 39 46 1 41 45 1 42 43 1 42 45 1 43 44 1 44 47 1 46 47 1', '47 51 H 18.37 -8.90 H 16.18 -10.57 H 15.19 -12.52 H 13.87 -11.10 H 12.62 -12.52 C:21 25.76 -8.81 C:21 13.81 -17.98 C:21 20.64 -4.91 C:13 15.99 -7.10 C:12 15.19 -8.57 O 25.28 -6.45 O 15.04 -15.89 O 21.67 -9.69 O 10.05 -10.07 O 11.99 -9.53 O 10.04 -15.87 O 11.32 -15.12 C:61 11.32 -10.73 C:40 8.79 -12.22 C:44 8.79 -13.72 C:58 22.53 -7.01 C:27 17.34 -10.73 C:22 16.50 -11.88 C:24 12.62 -10.03 C:40 13.87 -9.28 C:30 18.82 -6.56 C:30 13.87 -13.72 O 23.45 -8.05 O 12.61 -15.87 O 19.35 -8.97 C:170 24.83 -7.77 C:171 13.81 -16.58 C:157 20.20 -6.26 C:167 20.74 -8.66 C:208 10.05 -11.46 C:122 21.15 -7.30 C:39 16.95 -8.19 C:67 10.05 -14.47 C:74 12.62 -14.47 C:78 18.37 -7.89 C:52 16.50 -9.57 C:55 15.19 -11.46 C:38 13.87 -12.22 C:30 12.62 -11.46 C:43 15.19 -10.03 C:72 11.32 -13.72 C:53 11.32 -12.22 40 1 -2 41 2 -2 42 3 -2 43 4 -1 44 5 -2 6 31 1 7 32 1 8 33 1 37 9 -2 45 10 -1 11 31 2 12 32 2 13 34 2 14 35 2 15 18 1 38 16 -1 46 17 -2 47 18 -1 19 20 1 19 35 1 20 38 1 21 28 1 21 36 1 22 23 1 22 41 1 23 42 1 24 25 1 24 44 1 25 45 1 26 33 1 26 40 1 27 39 1 27 43 1 28 31 1 29 32 1 39 29 -1 30 34 1 30 40 1 33 36 2 34 36 1 35 47 1 37 40 1 37 41 1 38 46 1 39 46 1 41 45 1 42 43 1 42 45 1 43 44 1 44 47 1 46 47 1', 'C32H46O10', 590.376, 'C', 'np96_66_7', 5032, '', '', '1', 34, NULL, NULL),
(20133, 'Jaborosalactone 1', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:14]27[CH2:15][CH2:16][C:17]6=[C:20]([CH3:21])[C:22](=O)[C@:23]1(O[C:26](=O)[C:25]([CH3:27])=[C:24]1[CH3:28])[C@@:12](O)([CH2:11][C@@:9]4([H])[C@@:8]2([H])[CH2:7][C@H:6]3O[C@:5]35[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]45[CH3:19])[C@:13]67[CH3:18]', '[H][C@]27CCC6=C(C)C(=O)[C@]1(OC(=O)C(C)=C1C)[C@@](O)(C[C@@]4([H])[C@@]2([H])C[C@H]3O[C@]35CC=CC(=O)[C@]45C)[C@]67C', '[H][C@:47]27[CH2:23][CH2:26][C:163]6=[C:124]([CH3:12])[C:193](=O)[C@:91]1(O[C:173](=O)[C:128]([CH3:9])=[C:161]1[CH3:16])[C@@:75](O)([CH2:35][C@@:42]4([H])[C@@:29]2([H])[CH2:30][C@H:64]3O[C@:62]35[CH2:33][CH:144]=[CH:129][C:203](=O)[C@:48]45[CH3:15])[C@:48]67[CH3:15]', '37 43 H 19.15 -13.93 H 17.85 -12.62 H 16.61 -13.93 C:27 14.30 -8.74 C:21 21.65 -8.84 C:28 15.89 -11.10 C:19 15.30 -12.14 C:18 19.15 -10.03 O 14.04 -11.49 O 16.09 -6.28 O 19.15 -7.40 O 17.85 -12.14 C:3 12.84 -15.09 C:2 12.84 -13.62 C:16 21.28 -12.14 C:4 14.07 -15.85 C:15 20.43 -13.29 C:7 17.85 -15.09 C:11 16.61 -11.46 O 17.85 -8.04 O 15.35 -16.52 C:25 15.70 -8.74 C:20 20.43 -9.52 C:1 14.07 -12.88 C:26 16.52 -7.61 C:24 16.52 -9.86 C:22 19.15 -8.79 C:17 20.43 -11.03 C:6 16.61 -15.85 C:14 19.15 -12.88 C:8 17.85 -13.62 C:9 16.61 -12.88 C:10 15.30 -13.62 C:13 19.15 -11.46 C:12 17.85 -10.74 C:5 15.30 -15.09 C:23 17.85 -9.43 30 1 -2 31 2 -1 32 3 -2 4 22 1 5 23 1 6 26 1 33 7 -1 34 8 -1 9 24 2 10 25 2 11 27 2 35 12 -1 13 14 2 13 16 1 14 24 1 15 17 1 15 28 1 16 36 1 17 30 1 18 29 1 18 31 1 19 32 1 19 35 1 20 25 1 37 20 -1 29 21 -1 36 21 -1 22 25 1 22 26 2 23 27 1 23 28 2 24 33 1 37 26 -2 27 37 1 28 34 1 29 36 1 30 31 1 30 34 1 31 32 1 32 33 1 33 36 1 34 35 1 35 37 1', '37 43 H 19.15 -13.93 H 17.85 -12.62 H 16.61 -13.93 C 14.30 -8.74 C 21.65 -8.84 C 15.89 -11.10 C 15.30 -12.14 C 19.15 -10.03 O 14.04 -11.49 O 16.09 -6.28 O 19.15 -7.40 O 17.85 -12.14 C 12.84 -15.09 C 12.84 -13.62 C 21.28 -12.14 C 14.07 -15.85 C 20.43 -13.29 C 17.85 -15.09 C 16.61 -11.46 O 17.85 -8.04 O 15.35 -16.52 C 15.70 -8.74 C 20.43 -9.52 C 14.07 -12.88 C 16.52 -7.61 C 16.52 -9.86 C 19.15 -8.79 C 20.43 -11.03 C 16.61 -15.85 C 19.15 -12.88 C 17.85 -13.62 C 16.61 -12.88 C 15.30 -13.62 C 19.15 -11.46 C 17.85 -10.74 C 15.30 -15.09 C 17.85 -9.43 30 1 -2 31 2 -1 32 3 -2 4 22 1 5 23 1 6 26 1 33 7 -1 34 8 -1 9 24 2 10 25 2 11 27 2 35 12 -1 13 14 2 13 16 1 14 24 1 15 17 1 15 28 1 16 36 1 17 30 1 18 29 1 18 31 1 19 32 1 19 35 1 20 25 1 37 20 -1 29 21 -1 36 21 -1 22 25 1 22 26 2 23 27 1 23 28 2 24 33 1 37 26 -2 27 37 1 28 34 1 29 36 1 30 31 1 30 34 1 31 32 1 32 33 1 33 36 1 34 35 1 35 37 1', '37 43 H 19.15 -13.93 H 17.85 -12.62 H 16.61 -13.93 C:9 14.30 -8.74 C:12 21.65 -8.84 C:16 15.89 -11.10 C:15 15.30 -12.14 C:15 19.15 -10.03 O 14.04 -11.49 O 16.09 -6.28 O 19.15 -7.40 O 17.85 -12.14 C:144 12.84 -15.09 C:129 12.84 -13.62 C:26 21.28 -12.14 C:33 14.07 -15.85 C:23 20.43 -13.29 C:30 17.85 -15.09 C:35 16.61 -11.46 O 17.85 -8.04 O 15.35 -16.52 C:128 15.70 -8.74 C:124 20.43 -9.52 C:203 14.07 -12.88 C:173 16.52 -7.61 C:161 16.52 -9.86 C:193 19.15 -8.79 C:163 20.43 -11.03 C:64 16.61 -15.85 C:47 19.15 -12.88 C:29 17.85 -13.62 C:42 16.61 -12.88 C:48 15.30 -13.62 C:48 19.15 -11.46 C:75 17.85 -10.74 C:62 15.30 -15.09 C:91 17.85 -9.43 30 1 -2 31 2 -1 32 3 -2 4 22 1 5 23 1 6 26 1 33 7 -1 34 8 -1 9 24 2 10 25 2 11 27 2 35 12 -1 13 14 2 13 16 1 14 24 1 15 17 1 15 28 1 16 36 1 17 30 1 18 29 1 18 31 1 19 32 1 19 35 1 20 25 1 37 20 -1 29 21 -1 36 21 -1 22 25 1 22 26 2 23 27 1 23 28 2 24 33 1 37 26 -2 27 37 1 28 34 1 29 36 1 30 31 1 30 34 1 31 32 1 32 33 1 33 36 1 34 35 1 35 37 1', 'C28H32O6', 464.32, 'C', 'np96_717_1', 5033, '', '', '1', 34, NULL, NULL),
(20134, 'Jaborosalactone 2', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:14]26[CH2:15][CH2:16][C:17]5=[C:20]([CH3:21])[C:22](=O)[C@:23]1(O[C:26](=O)[C:25]([CH3:27])=[C:24]1[CH3:28])[C@@:12](O)([CH2:11][C@@:9]3([H])[C@@:8]2([H])[CH2:7][C@@H:6](O)[C@@:5]4(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]34[CH3:19])[C@:13]56[CH3:18]', '[H][C@]26CCC5=C(C)C(=O)[C@]1(OC(=O)C(C)=C1C)[C@@](O)(C[C@@]3([H])[C@@]2([H])C[C@@H](O)[C@@]4(O)CC=CC(=O)[C@]34C)[C@]56C', '[H][C@:47]26[CH2:23][CH2:26][C:163]5=[C:124]([CH3:12])[C:193](=O)[C@:92]1(O[C:173](=O)[C:128]([CH3:99])=[C:161]1[CH3:16])[C@@:76](O)([CH2:36][C@@:39]3([H])[C@@:30]2([H])[CH2:32][C@@H:74](O)[C@@:78]4(O)[CH2:35][CH:142]=[CH:129][C:203](=O)[C@:52]34[CH3:15])[C@:49]56[CH3:15]', '38 43 H 19.18 -13.61 H 17.88 -12.30 H 16.64 -13.61 C:27 14.32 -8.39 C:21 21.69 -8.49 C:28 15.91 -10.77 C:19 15.32 -11.81 C:18 19.18 -9.70 O 14.09 -11.16 O 16.11 -5.91 O 19.18 -7.04 O 16.68 -16.94 O 15.29 -16.18 O 17.88 -11.60 C:3 12.85 -14.78 C:2 12.85 -13.30 C:16 21.32 -11.81 C:4 14.09 -15.54 C:15 20.47 -12.97 C:7 17.88 -14.78 C:11 16.64 -11.13 O 17.88 -7.69 C:25 15.72 -8.39 C:20 20.47 -9.18 C:1 14.09 -12.56 C:26 16.54 -7.25 C:24 16.54 -9.53 C:22 19.18 -8.44 C:17 20.47 -10.70 C:6 16.64 -15.54 C:14 19.18 -12.56 C:8 17.88 -13.30 C:9 16.64 -12.56 C:10 15.32 -13.30 C:13 19.18 -11.13 C:5 15.32 -14.78 C:12 17.88 -10.41 C:23 17.88 -9.08 31 1 -2 32 2 -1 33 3 -2 4 23 1 5 24 1 6 27 1 34 7 -1 35 8 -1 9 25 2 10 26 2 11 28 2 30 12 -1 36 13 -2 37 14 -1 15 16 2 15 18 1 16 25 1 17 19 1 17 29 1 18 36 1 19 31 1 20 30 1 20 32 1 21 33 1 21 37 1 22 26 1 38 22 -1 23 26 1 23 27 2 24 28 1 24 29 2 25 34 1 38 27 -2 28 38 1 29 35 1 30 36 1 31 32 1 31 35 1 32 33 1 33 34 1 34 36 1 35 37 1 37 38 1', '38 43 H 19.18 -13.61 H 17.88 -12.30 H 16.64 -13.61 C 14.32 -8.39 C 21.69 -8.49 C 15.91 -10.77 C 15.32 -11.81 C 19.18 -9.70 O 14.09 -11.16 O 16.11 -5.91 O 19.18 -7.04 O 16.68 -16.94 O 15.29 -16.18 O 17.88 -11.60 C 12.85 -14.78 C 12.85 -13.30 C 21.32 -11.81 C 14.09 -15.54 C 20.47 -12.97 C 17.88 -14.78 C 16.64 -11.13 O 17.88 -7.69 C 15.72 -8.39 C 20.47 -9.18 C 14.09 -12.56 C 16.54 -7.25 C 16.54 -9.53 C 19.18 -8.44 C 20.47 -10.70 C 16.64 -15.54 C 19.18 -12.56 C 17.88 -13.30 C 16.64 -12.56 C 15.32 -13.30 C 19.18 -11.13 C 15.32 -14.78 C 17.88 -10.41 C 17.88 -9.08 31 1 -2 32 2 -1 33 3 -2 4 23 1 5 24 1 6 27 1 34 7 -1 35 8 -1 9 25 2 10 26 2 11 28 2 30 12 -1 36 13 -2 37 14 -1 15 16 2 15 18 1 16 25 1 17 19 1 17 29 1 18 36 1 19 31 1 20 30 1 20 32 1 21 33 1 21 37 1 22 26 1 38 22 -1 23 26 1 23 27 2 24 28 1 24 29 2 25 34 1 38 27 -2 28 38 1 29 35 1 30 36 1 31 32 1 31 35 1 32 33 1 33 34 1 34 36 1 35 37 1 37 38 1', '38 43 H 19.18 -13.61 H 17.88 -12.30 H 16.64 -13.61 C:9 14.32 -8.39 C:12 21.69 -8.49 C:16 15.91 -10.77 C:15 15.32 -11.81 C:15 19.18 -9.70 O 14.09 -11.16 O 16.11 -5.91 O 19.18 -7.04 O 16.68 -16.94 O 15.29 -16.18 O 17.88 -11.60 C:142 12.85 -14.78 C:129 12.85 -13.30 C:26 21.32 -11.81 C:35 14.09 -15.54 C:23 20.47 -12.97 C:32 17.88 -14.78 C:36 16.64 -11.13 O 17.88 -7.69 C:128 15.72 -8.39 C:124 20.47 -9.18 C:203 14.09 -12.56 C:173 16.54 -7.25 C:161 16.54 -9.53 C:193 19.18 -8.44 C:163 20.47 -10.70 C:74 16.64 -15.54 C:47 19.18 -12.56 C:30 17.88 -13.30 C:39 16.64 -12.56 C:52 15.32 -13.30 C:49 19.18 -11.13 C:78 15.32 -14.78 C:76 17.88 -10.41 C:92 17.88 -9.08 31 1 -2 32 2 -1 33 3 -2 4 23 1 5 24 1 6 27 1 34 7 -1 35 8 -1 9 25 2 10 26 2 11 28 2 30 12 -1 36 13 -2 37 14 -1 15 16 2 15 18 1 16 25 1 17 19 1 17 29 1 18 36 1 19 31 1 20 30 1 20 32 1 21 33 1 21 37 1 22 26 1 38 22 -1 23 26 1 23 27 2 24 28 1 24 29 2 25 34 1 38 27 -2 28 38 1 29 35 1 30 36 1 31 32 1 31 35 1 32 33 1 33 34 1 34 36 1 35 37 1 37 38 1', 'C28H34O7', 482.319, 'C', 'np96_717_2', 5033, '', '', '1', 34, NULL, NULL);
