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Showing metabocard for Heterophylliin D (HMDB0039197)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-12 00:34:11 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:56:06 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0039197 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Heterophylliin D | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Heterophylliin D belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Heterophylliin D is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, heterophylliin D has been detected, but not quantified in, nuts. This could make heterophylliin D a potential biomarker for the consumption of these foods. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0039197 (Heterophylliin D)Mrv0541 09121200342D 134149 0 0 0 0 999 V2000 -3.7997 -4.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7997 -5.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4703 -5.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4703 -6.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1966 -6.7335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 -2.4308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 -3.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9558 -4.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 -4.8896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7259 -5.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3969 -3.4923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 -4.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9498 -3.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 -2.4308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1966 -5.1129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1966 -4.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4703 -3.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4703 -3.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1966 -2.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 -1.6485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5704 -1.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1792 -2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 -2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9498 -1.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7941 -1.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 -1.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1910 -1.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8615 -1.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5704 -0.2512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1792 -0.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 -0.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 -0.4189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 -0.6982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9173 -2.8778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1910 -2.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 -2.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7941 -2.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9558 -2.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0118 -3.2131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7997 -7.1247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7997 -6.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0730 -6.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0730 -5.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2907 -5.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2907 -6.2865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4143 -6.2865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1966 -4.8896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4143 -4.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 -5.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 -5.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7941 -4.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -5.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9558 -4.8896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 -3.7716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 -4.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 -4.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7941 -3.4923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7997 0.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0730 1.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0730 1.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2907 1.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2907 1.1453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7997 3.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7997 2.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4703 1.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4703 1.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1966 0.6422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 4.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 4.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9558 3.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 2.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 1.8718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3969 3.8836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 3.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.2690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9498 4.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 4.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1966 2.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1966 3.1011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4703 3.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4703 4.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1966 4.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 5.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5704 5.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1792 5.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 5.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9498 5.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7941 5.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 6.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1910 5.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9173 6.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5704 7.1247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1792 6.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 6.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 6.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 6.6777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9173 4.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1910 4.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5204 4.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7941 4.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9558 4.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0118 4.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3029 1.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1966 2.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4143 2.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0232 1.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 1.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7941 2.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 3.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0232 3.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4143 3.8836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9558 2.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2351 1.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0674 1.0335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6818 -2.8778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4025 -3.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0730 -3.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0730 -3.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7997 -2.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1910 -1.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8439 -6.3984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4584 4.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4025 3.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0730 3.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0730 4.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7997 4.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1910 5.3922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 2 0 0 0 0 1124 1 0 0 0 0 2 3 1 0 0 0 0 2 47 2 0 0 0 0 3 4 2 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 57 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13123 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 27 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22126 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 34 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 35 1 0 0 0 0 29 30 2 0 0 0 0 29 41 1 0 0 0 0 30 31 1 0 0 0 0 30 37 1 0 0 0 0 31 32 1 0 0 0 0 31 39 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 50 53 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 59 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 55 60 1 0 0 0 0 56 57 1 0 0 0 0 56128 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 70 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 68 2 0 0 0 0 65 66 2 0 0 0 0 65 78 1 0 0 0 0 67 68 1 0 0 0 0 67 87 2 0 0 0 0 67131 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 69 85 1 0 0 0 0 70 71 1 0 0 0 0 72 73 1 0 0 0 0 72108 1 0 0 0 0 73 74 1 0 0 0 0 73 81 1 0 0 0 0 74 75 1 0 0 0 0 74119 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 76 80 1 0 0 0 0 77 78 1 0 0 0 0 79 80 1 0 0 0 0 79130 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 83 93 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 88133 2 0 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 91100 1 0 0 0 0 92 93 1 0 0 0 0 93 94 2 0 0 0 0 94 95 1 0 0 0 0 94101 1 0 0 0 0 95 96 2 0 0 0 0 95107 1 0 0 0 0 96 97 1 0 0 0 0 96103 1 0 0 0 0 97 98 1 0 0 0 0 97105 2 0 0 0 0 99100 1 0 0 0 0 100101 2 0 0 0 0 101102 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 2 0 0 0 0 107108 1 0 0 0 0 108109 2 0 0 0 0 110113 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 112117 2 0 0 0 0 113114 2 0 0 0 0 114115 1 0 0 0 0 115116 2 0 0 0 0 115120 1 0 0 0 0 116117 1 0 0 0 0 117118 1 0 0 0 0 119120 1 0 0 0 0 120121 2 0 0 0 0 122123 2 0 0 0 0 123124 1 0 0 0 0 124125 2 0 0 0 0 125126 1 0 0 0 0 126127 1 0 0 0 0 129130 2 0 0 0 0 130131 1 0 0 0 0 131132 2 0 0 0 0 132133 1 0 0 0 0 133134 1 0 0 0 0 M END 3D MOL for HMDB0039197 (Heterophylliin D)HMDB0039197 RDKit 3D Heterophylliin D 188203 0 0 0 0 0 0 0 0999 V2000 7.8065 -4.5123 3.4396 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9724 -4.2824 2.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3342 -3.2135 1.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4608 -2.2991 2.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3963 -2.0755 1.4066 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4712 -1.1257 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5880 -1.3725 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 -0.5606 -1.8465 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 0.2274 -2.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 0.0082 -3.8328 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3144 1.3239 -2.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 1.1027 -2.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 1.8355 -1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 1.6001 -1.4933 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 2.7815 -1.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4618 2.6687 -1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1174 1.3632 -1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4172 0.3600 -1.5798 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4690 1.2362 -0.9884 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1785 0.0233 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2930 0.2051 -1.7568 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3524 0.7895 -1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2701 2.3181 -1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4394 2.9408 -0.6235 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7522 2.8010 -0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2494 3.7469 -1.7369 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7228 1.7684 -0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1962 1.0871 -1.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0889 0.0579 -1.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5413 -0.5927 -2.9655 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5637 -0.3617 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4702 -1.3978 -0.4553 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1129 0.2883 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6034 -0.1746 1.7785 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2097 1.3463 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0377 2.0425 1.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8428 2.3450 2.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8303 2.9969 3.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9744 3.3823 4.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9805 4.0305 5.5575 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1888 3.0767 3.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3692 3.4366 4.3234 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2076 2.4269 2.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4619 2.1733 1.9434 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5382 2.0254 1.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5446 2.6106 2.4056 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3529 1.2316 0.8086 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7147 0.2335 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6493 -0.4668 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1258 -1.5570 1.6045 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9018 -2.7656 2.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9342 -3.0237 2.8767 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6058 -4.0527 1.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7302 -4.9440 2.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3475 -6.1958 2.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3983 -6.9691 3.8376 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8254 -6.4943 1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4454 -7.7688 1.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7493 -5.6945 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3033 -6.1893 -0.7876 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1108 -4.4128 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1399 -3.6211 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0453 -3.1025 -1.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2715 -2.5933 -2.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5039 -2.5756 -3.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6933 -2.0628 -4.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5827 -3.0735 -2.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8633 -3.0940 -3.2084 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3835 -3.5896 -1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5089 -4.0813 -0.7018 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6878 -2.9072 -0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7912 -3.5422 -1.6034 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2520 -2.1450 0.1341 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3457 -0.7043 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2805 3.8077 -1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6971 4.9827 -1.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4859 6.1537 -2.0581 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3730 5.0896 -2.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8143 6.3120 -2.6441 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5624 3.9448 -2.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7468 4.1096 -2.4321 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5681 2.7618 -0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 3.4766 0.3805 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 2.9883 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5070 3.9150 0.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8435 2.2958 -1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1116 3.0507 -1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3809 2.5658 -1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3935 3.4795 -2.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1886 4.8221 -2.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2557 5.6174 -2.7306 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9233 5.2546 -2.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6318 6.6166 -2.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8721 4.4374 -1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6885 5.1382 -1.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8929 1.1933 -1.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5421 0.9561 -2.7686 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9438 0.1534 -0.8631 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8779 -0.9493 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9099 -0.9122 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8793 -1.9362 0.9851 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1765 -1.8019 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2 0 0 0 0 65 66 2 0 0 0 0 65 78 1 0 0 0 0 67 68 1 0 0 0 0 67 87 2 0 0 0 0 67131 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 69 85 1 0 0 0 0 70 71 1 0 0 0 0 72 73 1 0 0 0 0 72108 1 0 0 0 0 73 74 1 0 0 0 0 73 81 1 0 0 0 0 74 75 1 0 0 0 0 74119 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 76 80 1 0 0 0 0 77 78 1 0 0 0 0 79 80 1 0 0 0 0 79130 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 83 93 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 88133 2 0 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 91100 1 0 0 0 0 92 93 1 0 0 0 0 93 94 2 0 0 0 0 94 95 1 0 0 0 0 94101 1 0 0 0 0 95 96 2 0 0 0 0 95107 1 0 0 0 0 96 97 1 0 0 0 0 96103 1 0 0 0 0 97 98 1 0 0 0 0 97105 2 0 0 0 0 99100 1 0 0 0 0 100101 2 0 0 0 0 101102 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 2 0 0 0 0 107108 1 0 0 0 0 108109 2 0 0 0 0 110113 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 112117 2 0 0 0 0 113114 2 0 0 0 0 114115 1 0 0 0 0 115116 2 0 0 0 0 115120 1 0 0 0 0 116117 1 0 0 0 0 117118 1 0 0 0 0 119120 1 0 0 0 0 120121 2 0 0 0 0 122123 2 0 0 0 0 123124 1 0 0 0 0 124125 2 0 0 0 0 125126 1 0 0 0 0 126127 1 0 0 0 0 129130 2 0 0 0 0 130131 1 0 0 0 0 131132 2 0 0 0 0 132133 1 0 0 0 0 133134 1 0 0 0 0 M END > <DATABASE_ID> HMDB0039197 > <DATABASE_NAME> hmdb > <SMILES> OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C=C6C(=O)OC5C5OC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C=C6C(=O)OC45)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC12 > <INCHI_IDENTIFIER> InChI=1S/C82H54O52/c83-24-1-14(2-25(84)45(24)93)71(112)133-81-69-67(129-76(117)18-6-29(88)48(96)57(105)39(18)41-20(78(119)131-69)8-31(90)50(98)59(41)107)65-35(125-81)13-123-73(114)22-11-34(54(102)62(110)44(22)43-17(75(116)127-65)5-28(87)52(100)61(43)109)124-64-23(10-33(92)53(101)63(64)111)80(121)134-82-70-68(130-77(118)19-7-30(89)49(97)58(106)40(19)42-21(79(120)132-70)9-32(91)51(99)60(42)108)66-36(126-82)12-122-72(113)15-3-26(85)46(94)55(103)37(15)38-16(74(115)128-66)4-27(86)47(95)56(38)104/h1-11,35-36,65-70,81-111H,12-13H2 > <INCHI_KEY> ORFBKJHXSVFIOK-UHFFFAOYSA-N > <FORMULA> C82H54O52 > <MOLECULAR_WEIGHT> 1871.275 > <EXACT_MASS> 1870.158112072 > <JCHEM_ACCEPTOR_COUNT> 41 > <JCHEM_AVERAGE_POLARIZABILITY> 162.46437028694135 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 29 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl 3,4,5-trihydroxy-2-{[7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-28-yl]oxy}benzoate > <ALOGPS_LOGP> 4.04 > <JCHEM_LOGP> 6.907485273333332 > <ALOGPS_LOGS> -2.87 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 16 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.244940015438919 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.5471651298136555 > <JCHEM_PKA_STRONGEST_BASIC> -5.911117228799136 > <JCHEM_POLAR_SURFACE_AREA> 877.3600000000007 > <JCHEM_REFRACTIVITY> 424.0084999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.54e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl 3,4,5-trihydroxy-2-{[7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-28-yl]oxy}benzoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0039197 (Heterophylliin D)HMDB0039197 RDKit 3D Heterophylliin D 188203 0 0 0 0 0 0 0 0999 V2000 7.8065 -4.5123 3.4396 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9724 -4.2824 2.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3342 -3.2135 1.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4608 -2.2991 2.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3963 -2.0755 1.4066 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4712 -1.1257 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5880 -1.3725 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 -0.5606 -1.8465 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 0.2274 -2.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 0.0082 -3.8328 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3144 1.3239 -2.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 1.1027 -2.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 1.8355 -1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 1.6001 -1.4933 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 2.7815 -1.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4618 2.6687 -1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1174 1.3632 -1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4172 0.3600 -1.5798 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4690 1.2362 -0.9884 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1785 0.0233 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2930 0.2051 -1.7568 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3524 0.7895 -1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2701 2.3181 -1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4394 2.9408 -0.6235 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7522 2.8010 -0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2494 3.7469 -1.7369 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7228 1.7684 -0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1962 1.0871 -1.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0889 0.0579 -1.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5413 -0.5927 -2.9655 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5637 -0.3617 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4702 -1.3978 -0.4553 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1129 0.2883 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6034 -0.1746 1.7785 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2097 1.3463 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0377 2.0425 1.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8428 2.3450 2.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8303 2.9969 3.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9744 3.3823 4.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9805 4.0305 5.5575 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1888 3.0767 3.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3692 3.4366 4.3234 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2076 2.4269 2.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4619 2.1733 1.9434 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5382 2.0254 1.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5446 2.6106 2.4056 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3529 1.2316 0.8086 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7147 0.2335 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6493 -0.4668 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1258 -1.5570 1.6045 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9018 -2.7656 2.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9342 -3.0237 2.8767 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6058 -4.0527 1.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7302 -4.9440 2.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3475 -6.1958 2.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3983 -6.9691 3.8376 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8254 -6.4943 1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4454 -7.7688 1.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7493 -5.6945 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3033 -6.1893 -0.7876 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1108 -4.4128 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1399 -3.6211 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0453 -3.1025 -1.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2715 -2.5933 -2.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5039 -2.5756 -3.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6933 -2.0628 -4.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5827 -3.0735 -2.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8633 -3.0940 -3.2084 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3835 -3.5896 -1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5089 -4.0813 -0.7018 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6878 -2.9072 -0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7912 -3.5422 -1.6034 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2520 -2.1450 0.1341 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3457 -0.7043 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2805 3.8077 -1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6971 4.9827 -1.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4859 6.1537 -2.0581 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3730 5.0896 -2.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8143 6.3120 -2.6441 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5624 3.9448 -2.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7468 4.1096 -2.4321 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5681 2.7618 -0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 3.4766 0.3805 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 2.9883 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5070 3.9150 0.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8435 2.2958 -1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1116 3.0507 -1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3809 2.5658 -1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3935 3.4795 -2.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1886 4.8221 -2.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2557 5.6174 -2.7306 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9233 5.2546 -2.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6318 6.6166 -2.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8721 4.4374 -1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6885 5.1382 -1.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8929 1.1933 -1.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5421 0.9561 -2.7686 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9438 0.1534 -0.8631 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8779 -0.9493 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9099 -0.9122 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8793 -1.9362 0.9851 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1765 -1.8019 0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9478 -2.7599 0.3803 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6732 -0.5191 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7400 -0.5523 -1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8853 0.5606 -2.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9580 0.5312 -3.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9622 1.7741 -1.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1055 2.9689 -2.3900 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9035 1.8127 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9522 3.0733 0.3309 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7775 0.6813 0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1256 0.8421 1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5599 0.2316 3.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0797 0.6226 4.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0686 1.5395 4.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5120 1.8728 5.8402 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6101 2.1225 3.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6177 3.0657 3.5841 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1734 1.7965 2.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8166 2.4142 1.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6005 -0.8211 3.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2446 -1.9604 3.6572 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2928 -1.0818 3.1774 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2538 -0.9679 2.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8220 -5.1018 1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8491 -4.9733 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7313 -5.7371 -0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7596 -5.6021 -2.1464 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5947 -6.6355 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4807 -7.3917 -0.9738 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5676 -6.7674 1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4477 -7.6840 1.7357 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6811 -5.9967 1.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1265 -2.5840 3.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2428 -0.1406 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5156 -1.2055 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6459 -2.4296 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 0.3797 -2.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4644 -0.6682 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2771 0.6974 -1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8765 2.6649 -2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4717 2.5469 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8801 1.4038 -2.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1803 -0.2251 -3.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8355 -1.9081 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4070 0.0588 2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8885 3.2647 4.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0860 4.2346 5.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3204 3.8967 5.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3169 2.4377 2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4395 -0.6266 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4183 0.3003 1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3393 -4.6454 3.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0108 -6.6849 4.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4822 -8.3538 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1045 -5.8707 -1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4229 -2.2186 -3.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9226 -1.6838 -5.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0950 -2.7772 -4.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4143 -4.0618 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5259 -0.4180 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3186 3.7301 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4552 6.0767 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4462 7.0965 -2.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 4.9662 -2.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9282 4.1599 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8767 4.4271 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4382 3.1597 -2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0416 6.5927 -2.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2631 7.3036 -2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 5.1668 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0430 -1.8776 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4750 0.0588 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7173 -1.5152 -2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9337 -0.3592 -4.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1725 2.9884 -3.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0103 3.8909 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7047 0.1330 5.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2503 2.5620 5.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0718 3.5293 2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1723 1.7975 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5725 -0.1179 2.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1761 -4.2709 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4093 -6.1515 -2.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0787 -8.0220 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4414 -7.7766 2.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7022 -6.1090 3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 29 31 2 0 31 32 1 0 31 33 1 0 33 34 1 0 33 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 39 41 1 0 41 42 1 0 41 43 2 0 43 44 1 0 37 45 1 0 45 46 2 0 45 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 53 54 2 0 54 55 1 0 55 56 1 0 55 57 2 0 57 58 1 0 57 59 1 0 59 60 1 0 59 61 2 0 61 62 1 0 62 63 2 0 63 64 1 0 64 65 2 0 65 66 1 0 65 67 1 0 67 68 1 0 67 69 2 0 69 70 1 0 63 71 1 0 71 72 2 0 71 73 1 0 73 74 1 0 16 75 2 0 75 76 1 0 76 77 1 0 76 78 2 0 78 79 1 0 78 80 1 0 80 81 1 0 13 82 2 0 82 83 1 0 82 84 1 0 84 85 1 0 84 86 2 0 86 87 1 0 87 88 2 0 88 89 1 0 89 90 2 0 90 91 1 0 90 92 1 0 92 93 1 0 92 94 2 0 94 95 1 0 88 96 1 0 96 97 2 0 96 98 1 0 98 99 1 0 99100 1 0 100101 1 0 101102 1 0 102103 2 0 102104 1 0 104105 2 0 105106 1 0 106107 1 0 106108 2 0 108109 1 0 108110 1 0 110111 1 0 110112 2 0 112113 1 0 113114 2 0 114115 1 0 115116 2 0 116117 1 0 116118 1 0 118119 1 0 118120 2 0 120121 1 0 114122 1 0 122123 2 0 122124 1 0 124125 1 0 2126 1 0 126127 2 0 127128 1 0 128129 1 0 128130 2 0 130131 1 0 130132 1 0 132133 1 0 132134 2 0 125 4 1 0 134126 1 0 99 6 1 0 125100 1 0 86 11 1 0 94 87 1 0 112104 1 0 120113 1 0 80 15 2 0 74 20 1 0 48 22 1 0 74 49 1 0 35 27 1 0 43 36 1 0 61 53 1 0 69 62 1 0 4135 1 0 6136 1 0 7137 1 0 7138 1 0 12139 1 0 20140 1 0 22141 1 0 23142 1 0 23143 1 0 28144 1 0 30145 1 0 32146 1 0 34147 1 0 38148 1 0 40149 1 0 42150 1 0 44151 1 0 48152 1 0 49153 1 0 54154 1 0 56155 1 0 58156 1 0 60157 1 0 64158 1 0 66159 1 0 68160 1 0 70161 1 0 74162 1 0 75163 1 0 77164 1 0 79165 1 0 81166 1 0 83167 1 0 85168 1 0 89169 1 0 91170 1 0 93171 1 0 95172 1 0 99173 1 0 100174 1 0 105175 1 0 107176 1 0 109177 1 0 111178 1 0 115179 1 0 117180 1 0 119181 1 0 121182 1 0 125183 1 0 127184 1 0 129185 1 0 131186 1 0 133187 1 0 134188 1 0 M END PDB for HMDB0039197 (Heterophylliin D)HEADER PROTEIN 12-SEP-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 12-SEP-12 0 HETATM 1 C UNK 0 -7.093 -7.979 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.093 -9.544 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.345 -10.275 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.345 -11.735 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 -9.700 -12.569 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 2.191 -4.537 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 2.191 -6.102 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 3.651 -7.667 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 2.191 -9.127 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 0.000 -9.127 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 0.000 -10.275 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 -1.355 -10.275 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 -2.608 -6.519 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.460 -7.667 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 0.000 -6.102 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 0.000 -7.562 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 -1.773 -5.685 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.625 -4.537 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 -9.700 -9.544 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 -9.700 -7.979 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 -8.345 -7.249 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -8.345 -5.685 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -9.700 -4.954 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 -6.363 -3.077 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -4.798 -3.077 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.068 -4.328 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.503 -4.328 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.773 -3.077 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 5.216 -3.077 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 6.467 -2.347 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 7.823 -3.077 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 9.075 -2.347 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 -4.798 -0.469 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -4.068 -1.721 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.503 -1.721 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.982 -0.782 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 6.467 -1.303 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 9.179 -5.372 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 7.823 -4.537 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 6.467 -5.372 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 5.216 -4.537 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 3.651 -4.537 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 3.755 -5.998 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -7.093 -13.299 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -7.093 -12.569 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.736 -11.735 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.736 -10.275 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.276 -10.275 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -4.276 -11.735 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 8.240 -11.735 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 9.700 -9.127 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 8.240 -9.127 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 7.406 -10.483 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 5.946 -10.483 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 5.216 -9.127 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 4.068 -10.588 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 3.651 -9.127 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 7.928 -7.040 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 7.406 -7.875 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 5.946 -7.875 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 5.216 -6.519 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -7.093 1.199 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.736 2.034 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -5.736 3.494 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -4.276 3.494 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -4.276 2.138 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -7.093 5.789 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -7.093 4.224 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -8.345 3.494 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -8.345 2.034 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -9.700 1.199 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 2.191 9.127 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 2.191 7.666 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 3.651 6.102 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 2.191 4.642 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 0.000 4.642 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 0.000 3.494 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 -1.252 3.494 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 -2.608 7.249 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 -1.460 6.102 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 0.000 7.666 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 0.000 6.102 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 -1.773 8.084 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -0.729 8.814 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -9.700 4.224 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -9.700 5.789 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 -8.345 6.519 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -8.345 8.084 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 -9.700 8.814 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -6.363 10.691 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 -4.798 10.691 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -4.068 9.336 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 -2.503 9.336 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 -1.773 10.691 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 5.216 10.691 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 6.467 11.422 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 7.823 10.691 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 9.179 11.422 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 -4.798 13.299 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 -4.068 11.944 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 -2.503 12.047 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 -1.982 12.882 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 6.467 12.465 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 9.179 8.396 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 7.823 9.127 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 6.571 8.396 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 5.216 9.127 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 3.651 9.127 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 3.755 8.084 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 8.032 2.347 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 9.700 4.642 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 8.240 4.642 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 7.510 3.285 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 5.946 3.285 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 5.216 4.642 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 5.946 5.893 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 7.510 5.893 0.000 0.00 0.00 C+0 HETATM 118 O UNK 0 8.240 7.249 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 3.651 4.642 0.000 0.00 0.00 O+0 HETATM 120 C UNK 0 4.172 3.285 0.000 0.00 0.00 C+0 HETATM 121 O UNK 0 3.859 1.929 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 -5.006 -5.372 0.000 0.00 0.00 O+0 HETATM 123 C UNK 0 -4.485 -6.519 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 -5.736 -7.249 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 -5.736 -5.685 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 -7.093 -4.954 0.000 0.00 0.00 C+0 HETATM 127 O UNK 0 -7.823 -3.703 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 3.442 -11.944 0.000 0.00 0.00 O+0 HETATM 129 O UNK 0 -4.589 8.396 0.000 0.00 0.00 O+0 HETATM 130 C UNK 0 -4.485 7.249 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 -5.736 6.519 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 -5.736 8.084 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 -7.093 8.814 0.000 0.00 0.00 C+0 HETATM 134 O UNK 0 -7.823 10.065 0.000 0.00 0.00 O+0 CONECT 1 2 21 124 CONECT 2 1 3 47 CONECT 3 2 4 19 CONECT 4 3 5 45 CONECT 5 4 CONECT 6 7 42 CONECT 7 6 8 15 CONECT 8 7 9 57 CONECT 9 8 10 CONECT 10 9 11 14 CONECT 11 10 12 CONECT 12 11 48 CONECT 13 14 123 CONECT 14 10 13 15 CONECT 15 7 14 16 CONECT 16 15 17 CONECT 17 16 18 27 CONECT 18 17 CONECT 19 3 CONECT 20 21 CONECT 21 1 20 22 CONECT 22 21 23 126 CONECT 23 22 CONECT 24 25 CONECT 25 24 26 34 CONECT 26 25 27 CONECT 27 17 26 28 CONECT 28 27 29 35 CONECT 29 28 30 41 CONECT 30 29 31 37 CONECT 31 30 32 39 CONECT 32 31 CONECT 33 34 CONECT 34 25 33 35 CONECT 35 28 34 36 CONECT 36 35 CONECT 37 30 CONECT 38 39 CONECT 39 31 38 40 CONECT 40 39 41 CONECT 41 29 40 42 CONECT 42 6 41 43 CONECT 43 42 CONECT 44 45 CONECT 45 4 44 46 CONECT 46 45 47 CONECT 47 2 46 48 CONECT 48 12 47 49 CONECT 49 48 CONECT 50 53 CONECT 51 52 CONECT 52 51 53 59 CONECT 53 50 52 54 CONECT 54 53 55 CONECT 55 54 56 60 CONECT 56 55 57 128 CONECT 57 8 56 CONECT 58 59 CONECT 59 52 58 60 CONECT 60 55 59 61 CONECT 61 60 62 CONECT 62 61 63 70 CONECT 63 62 64 CONECT 64 63 65 68 CONECT 65 64 66 78 CONECT 66 65 CONECT 67 68 87 131 CONECT 68 64 67 69 CONECT 69 68 70 85 CONECT 70 62 69 71 CONECT 71 70 CONECT 72 73 108 CONECT 73 72 74 81 CONECT 74 73 75 119 CONECT 75 74 76 CONECT 76 75 77 80 CONECT 77 76 78 CONECT 78 65 77 CONECT 79 80 130 CONECT 80 76 79 81 CONECT 81 73 80 82 CONECT 82 81 83 CONECT 83 82 84 93 CONECT 84 83 CONECT 85 69 CONECT 86 87 CONECT 87 67 86 88 CONECT 88 87 89 133 CONECT 89 88 CONECT 90 91 CONECT 91 90 92 100 CONECT 92 91 93 CONECT 93 83 92 94 CONECT 94 93 95 101 CONECT 95 94 96 107 CONECT 96 95 97 103 CONECT 97 96 98 105 CONECT 98 97 CONECT 99 100 CONECT 100 91 99 101 CONECT 101 94 100 102 CONECT 102 101 CONECT 103 96 CONECT 104 105 CONECT 105 97 104 106 CONECT 106 105 107 CONECT 107 95 106 108 CONECT 108 72 107 109 CONECT 109 108 CONECT 110 113 CONECT 111 112 CONECT 112 111 113 117 CONECT 113 110 112 114 CONECT 114 113 115 CONECT 115 114 116 120 CONECT 116 115 117 CONECT 117 112 116 118 CONECT 118 117 CONECT 119 74 120 CONECT 120 115 119 121 CONECT 121 120 CONECT 122 123 CONECT 123 13 122 124 CONECT 124 1 123 125 CONECT 125 124 126 CONECT 126 22 125 127 CONECT 127 126 CONECT 128 56 CONECT 129 130 CONECT 130 79 129 131 CONECT 131 67 130 132 CONECT 132 131 133 CONECT 133 88 132 134 CONECT 134 133 MASTER 0 0 0 0 0 0 0 0 134 0 298 0 END 3D PDB for HMDB0039197 (Heterophylliin D)COMPND HMDB0039197 HETATM 1 O1 UNL 1 7.807 -4.512 3.440 1.00 0.00 O HETATM 2 C1 UNL 1 7.972 -4.282 2.219 1.00 0.00 C HETATM 3 O2 UNL 1 7.334 -3.214 1.655 1.00 0.00 O HETATM 4 C2 UNL 1 6.461 -2.299 2.240 1.00 0.00 C HETATM 5 O3 UNL 1 5.396 -2.076 1.407 1.00 0.00 O HETATM 6 C3 UNL 1 5.471 -1.126 0.474 1.00 0.00 C HETATM 7 C4 UNL 1 4.588 -1.373 -0.721 1.00 0.00 C HETATM 8 O4 UNL 1 4.999 -0.561 -1.846 1.00 0.00 O HETATM 9 C5 UNL 1 4.122 0.227 -2.623 1.00 0.00 C HETATM 10 O5 UNL 1 4.004 0.008 -3.833 1.00 0.00 O HETATM 11 C6 UNL 1 3.314 1.324 -2.028 1.00 0.00 C HETATM 12 C7 UNL 1 1.927 1.103 -2.102 1.00 0.00 C HETATM 13 C8 UNL 1 1.061 1.836 -1.313 1.00 0.00 C HETATM 14 O6 UNL 1 -0.336 1.600 -1.493 1.00 0.00 O HETATM 15 C9 UNL 1 -1.124 2.782 -1.687 1.00 0.00 C HETATM 16 C10 UNL 1 -2.462 2.669 -1.400 1.00 0.00 C HETATM 17 C11 UNL 1 -3.117 1.363 -1.317 1.00 0.00 C HETATM 18 O7 UNL 1 -2.417 0.360 -1.580 1.00 0.00 O HETATM 19 O8 UNL 1 -4.469 1.236 -0.988 1.00 0.00 O HETATM 20 C12 UNL 1 -5.179 0.023 -1.037 1.00 0.00 C HETATM 21 O9 UNL 1 -6.293 0.205 -1.757 1.00 0.00 O HETATM 22 C13 UNL 1 -7.352 0.789 -1.203 1.00 0.00 C HETATM 23 C14 UNL 1 -7.270 2.318 -1.034 1.00 0.00 C HETATM 24 O10 UNL 1 -8.439 2.941 -0.623 1.00 0.00 O HETATM 25 C15 UNL 1 -9.752 2.801 -0.992 1.00 0.00 C HETATM 26 O11 UNL 1 -10.249 3.747 -1.737 1.00 0.00 O HETATM 27 C16 UNL 1 -10.723 1.768 -0.696 1.00 0.00 C HETATM 28 C17 UNL 1 -11.196 1.087 -1.837 1.00 0.00 C HETATM 29 C18 UNL 1 -12.089 0.058 -1.798 1.00 0.00 C HETATM 30 O12 UNL 1 -12.541 -0.593 -2.965 1.00 0.00 O HETATM 31 C19 UNL 1 -12.564 -0.362 -0.597 1.00 0.00 C HETATM 32 O13 UNL 1 -13.470 -1.398 -0.455 1.00 0.00 O HETATM 33 C20 UNL 1 -12.113 0.288 0.572 1.00 0.00 C HETATM 34 O14 UNL 1 -12.603 -0.175 1.779 1.00 0.00 O HETATM 35 C21 UNL 1 -11.210 1.346 0.528 1.00 0.00 C HETATM 36 C22 UNL 1 -11.038 2.042 1.827 1.00 0.00 C HETATM 37 C23 UNL 1 -9.843 2.345 2.452 1.00 0.00 C HETATM 38 C24 UNL 1 -9.830 2.997 3.664 1.00 0.00 C HETATM 39 C25 UNL 1 -10.974 3.382 4.331 1.00 0.00 C HETATM 40 O15 UNL 1 -10.980 4.030 5.558 1.00 0.00 O HETATM 41 C26 UNL 1 -12.189 3.077 3.701 1.00 0.00 C HETATM 42 O16 UNL 1 -13.369 3.437 4.323 1.00 0.00 O HETATM 43 C27 UNL 1 -12.208 2.427 2.483 1.00 0.00 C HETATM 44 O17 UNL 1 -13.462 2.173 1.943 1.00 0.00 O HETATM 45 C28 UNL 1 -8.538 2.025 1.838 1.00 0.00 C HETATM 46 O18 UNL 1 -7.545 2.611 2.406 1.00 0.00 O HETATM 47 O19 UNL 1 -8.353 1.232 0.809 1.00 0.00 O HETATM 48 C29 UNL 1 -7.715 0.233 0.142 1.00 0.00 C HETATM 49 C30 UNL 1 -6.649 -0.467 0.928 1.00 0.00 C HETATM 50 O20 UNL 1 -7.126 -1.557 1.604 1.00 0.00 O HETATM 51 C31 UNL 1 -6.902 -2.766 2.028 1.00 0.00 C HETATM 52 O21 UNL 1 -5.934 -3.024 2.877 1.00 0.00 O HETATM 53 C32 UNL 1 -7.606 -4.053 1.720 1.00 0.00 C HETATM 54 C33 UNL 1 -7.730 -4.944 2.799 1.00 0.00 C HETATM 55 C34 UNL 1 -8.348 -6.196 2.691 1.00 0.00 C HETATM 56 O22 UNL 1 -8.398 -6.969 3.838 1.00 0.00 O HETATM 57 C35 UNL 1 -8.825 -6.494 1.461 1.00 0.00 C HETATM 58 O23 UNL 1 -9.445 -7.769 1.345 1.00 0.00 O HETATM 59 C36 UNL 1 -8.749 -5.694 0.362 1.00 0.00 C HETATM 60 O24 UNL 1 -9.303 -6.189 -0.788 1.00 0.00 O HETATM 61 C37 UNL 1 -8.111 -4.413 0.502 1.00 0.00 C HETATM 62 C38 UNL 1 -8.140 -3.621 -0.747 1.00 0.00 C HETATM 63 C39 UNL 1 -7.045 -3.102 -1.424 1.00 0.00 C HETATM 64 C40 UNL 1 -7.271 -2.593 -2.717 1.00 0.00 C HETATM 65 C41 UNL 1 -8.504 -2.576 -3.333 1.00 0.00 C HETATM 66 O25 UNL 1 -8.693 -2.063 -4.612 1.00 0.00 O HETATM 67 C42 UNL 1 -9.583 -3.074 -2.667 1.00 0.00 C HETATM 68 O26 UNL 1 -10.863 -3.094 -3.208 1.00 0.00 O HETATM 69 C43 UNL 1 -9.383 -3.590 -1.378 1.00 0.00 C HETATM 70 O27 UNL 1 -10.509 -4.081 -0.702 1.00 0.00 O HETATM 71 C44 UNL 1 -5.688 -2.907 -0.938 1.00 0.00 C HETATM 72 O28 UNL 1 -4.791 -3.542 -1.603 1.00 0.00 O HETATM 73 O29 UNL 1 -5.252 -2.145 0.134 1.00 0.00 O HETATM 74 C45 UNL 1 -5.346 -0.704 0.242 1.00 0.00 C HETATM 75 C46 UNL 1 -3.280 3.808 -1.521 1.00 0.00 C HETATM 76 C47 UNL 1 -2.697 4.983 -1.930 1.00 0.00 C HETATM 77 O30 UNL 1 -3.486 6.154 -2.058 1.00 0.00 O HETATM 78 C48 UNL 1 -1.373 5.090 -2.224 1.00 0.00 C HETATM 79 O31 UNL 1 -0.814 6.312 -2.644 1.00 0.00 O HETATM 80 C49 UNL 1 -0.562 3.945 -2.100 1.00 0.00 C HETATM 81 O32 UNL 1 0.747 4.110 -2.432 1.00 0.00 O HETATM 82 C50 UNL 1 1.568 2.762 -0.443 1.00 0.00 C HETATM 83 O33 UNL 1 0.727 3.477 0.380 1.00 0.00 O HETATM 84 C51 UNL 1 2.951 2.988 -0.379 1.00 0.00 C HETATM 85 O34 UNL 1 3.507 3.915 0.522 1.00 0.00 O HETATM 86 C52 UNL 1 3.844 2.296 -1.179 1.00 0.00 C HETATM 87 C53 UNL 1 5.112 3.051 -1.497 1.00 0.00 C HETATM 88 C54 UNL 1 6.381 2.566 -1.649 1.00 0.00 C HETATM 89 C55 UNL 1 7.394 3.480 -2.066 1.00 0.00 C HETATM 90 C56 UNL 1 7.189 4.822 -2.337 1.00 0.00 C HETATM 91 O35 UNL 1 8.256 5.617 -2.731 1.00 0.00 O HETATM 92 C57 UNL 1 5.923 5.255 -2.184 1.00 0.00 C HETATM 93 O36 UNL 1 5.632 6.617 -2.444 1.00 0.00 O HETATM 94 C58 UNL 1 4.872 4.437 -1.782 1.00 0.00 C HETATM 95 O37 UNL 1 3.689 5.138 -1.726 1.00 0.00 O HETATM 96 C59 UNL 1 6.893 1.193 -1.604 1.00 0.00 C HETATM 97 O38 UNL 1 7.542 0.956 -2.769 1.00 0.00 O HETATM 98 O39 UNL 1 6.944 0.153 -0.863 1.00 0.00 O HETATM 99 C60 UNL 1 6.878 -0.949 -0.141 1.00 0.00 C HETATM 100 C61 UNL 1 7.910 -0.912 0.933 1.00 0.00 C HETATM 101 O40 UNL 1 8.879 -1.936 0.985 1.00 0.00 O HETATM 102 C62 UNL 1 10.177 -1.802 0.424 1.00 0.00 C HETATM 103 O41 UNL 1 10.948 -2.760 0.380 1.00 0.00 O HETATM 104 C63 UNL 1 10.673 -0.519 -0.144 1.00 0.00 C HETATM 105 C64 UNL 1 10.740 -0.552 -1.549 1.00 0.00 C HETATM 106 C65 UNL 1 10.885 0.561 -2.316 1.00 0.00 C HETATM 107 O42 UNL 1 10.958 0.531 -3.694 1.00 0.00 O HETATM 108 C66 UNL 1 10.962 1.774 -1.684 1.00 0.00 C HETATM 109 O43 UNL 1 11.106 2.969 -2.390 1.00 0.00 O HETATM 110 C67 UNL 1 10.904 1.813 -0.269 1.00 0.00 C HETATM 111 O44 UNL 1 10.952 3.073 0.331 1.00 0.00 O HETATM 112 C68 UNL 1 10.778 0.681 0.524 1.00 0.00 C HETATM 113 C69 UNL 1 11.126 0.842 1.965 1.00 0.00 C HETATM 114 C70 UNL 1 10.560 0.232 3.057 1.00 0.00 C HETATM 115 C71 UNL 1 11.080 0.623 4.341 1.00 0.00 C HETATM 116 C72 UNL 1 12.069 1.539 4.539 1.00 0.00 C HETATM 117 O45 UNL 1 12.512 1.873 5.840 1.00 0.00 O HETATM 118 C73 UNL 1 12.610 2.122 3.432 1.00 0.00 C HETATM 119 O46 UNL 1 13.618 3.066 3.584 1.00 0.00 O HETATM 120 C74 UNL 1 12.173 1.796 2.178 1.00 0.00 C HETATM 121 O47 UNL 1 12.817 2.414 1.125 1.00 0.00 O HETATM 122 C75 UNL 1 9.601 -0.821 3.248 1.00 0.00 C HETATM 123 O48 UNL 1 10.245 -1.960 3.657 1.00 0.00 O HETATM 124 O49 UNL 1 8.293 -1.082 3.177 1.00 0.00 O HETATM 125 C76 UNL 1 7.254 -0.968 2.322 1.00 0.00 C HETATM 126 C77 UNL 1 8.822 -5.102 1.375 1.00 0.00 C HETATM 127 C78 UNL 1 8.849 -4.973 0.000 1.00 0.00 C HETATM 128 C79 UNL 1 9.731 -5.737 -0.776 1.00 0.00 C HETATM 129 O50 UNL 1 9.760 -5.602 -2.146 1.00 0.00 O HETATM 130 C80 UNL 1 10.595 -6.636 -0.187 1.00 0.00 C HETATM 131 O51 UNL 1 11.481 -7.392 -0.974 1.00 0.00 O HETATM 132 C81 UNL 1 10.568 -6.767 1.190 1.00 0.00 C HETATM 133 O52 UNL 1 11.448 -7.684 1.736 1.00 0.00 O HETATM 134 C82 UNL 1 9.681 -5.997 1.960 1.00 0.00 C HETATM 135 H1 UNL 1 6.126 -2.584 3.249 1.00 0.00 H HETATM 136 H2 UNL 1 5.243 -0.141 0.960 1.00 0.00 H HETATM 137 H3 UNL 1 3.516 -1.205 -0.470 1.00 0.00 H HETATM 138 H4 UNL 1 4.646 -2.430 -1.031 1.00 0.00 H HETATM 139 H5 UNL 1 1.495 0.380 -2.788 1.00 0.00 H HETATM 140 H6 UNL 1 -4.464 -0.668 -1.613 1.00 0.00 H HETATM 141 H7 UNL 1 -8.277 0.697 -1.906 1.00 0.00 H HETATM 142 H8 UNL 1 -6.877 2.665 -2.024 1.00 0.00 H HETATM 143 H9 UNL 1 -6.472 2.547 -0.288 1.00 0.00 H HETATM 144 H10 UNL 1 -10.880 1.404 -2.849 1.00 0.00 H HETATM 145 H11 UNL 1 -12.180 -0.225 -3.827 1.00 0.00 H HETATM 146 H12 UNL 1 -13.836 -1.908 -1.239 1.00 0.00 H HETATM 147 H13 UNL 1 -12.407 0.059 2.693 1.00 0.00 H HETATM 148 H14 UNL 1 -8.889 3.265 4.178 1.00 0.00 H HETATM 149 H15 UNL 1 -10.086 4.235 5.967 1.00 0.00 H HETATM 150 H16 UNL 1 -13.320 3.897 5.223 1.00 0.00 H HETATM 151 H17 UNL 1 -14.317 2.438 2.390 1.00 0.00 H HETATM 152 H18 UNL 1 -8.440 -0.627 -0.127 1.00 0.00 H HETATM 153 H19 UNL 1 -6.418 0.300 1.761 1.00 0.00 H HETATM 154 H20 UNL 1 -7.339 -4.645 3.779 1.00 0.00 H HETATM 155 H21 UNL 1 -8.011 -6.685 4.715 1.00 0.00 H HETATM 156 H22 UNL 1 -9.482 -8.354 2.147 1.00 0.00 H HETATM 157 H23 UNL 1 -9.104 -5.871 -1.735 1.00 0.00 H HETATM 158 H24 UNL 1 -6.423 -2.219 -3.320 1.00 0.00 H HETATM 159 H25 UNL 1 -7.923 -1.684 -5.169 1.00 0.00 H HETATM 160 H26 UNL 1 -11.095 -2.777 -4.117 1.00 0.00 H HETATM 161 H27 UNL 1 -11.414 -4.062 -1.126 1.00 0.00 H HETATM 162 H28 UNL 1 -4.526 -0.418 0.913 1.00 0.00 H HETATM 163 H29 UNL 1 -4.319 3.730 -1.284 1.00 0.00 H HETATM 164 H30 UNL 1 -4.455 6.077 -1.824 1.00 0.00 H HETATM 165 H31 UNL 1 -1.446 7.097 -2.710 1.00 0.00 H HETATM 166 H32 UNL 1 1.138 4.966 -2.744 1.00 0.00 H HETATM 167 H33 UNL 1 0.928 4.160 1.047 1.00 0.00 H HETATM 168 H34 UNL 1 2.877 4.427 1.107 1.00 0.00 H HETATM 169 H35 UNL 1 8.438 3.160 -2.199 1.00 0.00 H HETATM 170 H36 UNL 1 8.042 6.593 -2.907 1.00 0.00 H HETATM 171 H37 UNL 1 6.263 7.304 -2.716 1.00 0.00 H HETATM 172 H38 UNL 1 2.917 5.167 -1.164 1.00 0.00 H HETATM 173 H39 UNL 1 7.043 -1.878 -0.705 1.00 0.00 H HETATM 174 H40 UNL 1 8.475 0.059 0.958 1.00 0.00 H HETATM 175 H41 UNL 1 10.717 -1.515 -2.098 1.00 0.00 H HETATM 176 H42 UNL 1 10.934 -0.359 -4.183 1.00 0.00 H HETATM 177 H43 UNL 1 11.172 2.988 -3.399 1.00 0.00 H HETATM 178 H44 UNL 1 11.010 3.891 -0.246 1.00 0.00 H HETATM 179 H45 UNL 1 10.705 0.133 5.257 1.00 0.00 H HETATM 180 H46 UNL 1 13.250 2.562 5.907 1.00 0.00 H HETATM 181 H47 UNL 1 14.072 3.529 2.821 1.00 0.00 H HETATM 182 H48 UNL 1 13.172 1.798 0.358 1.00 0.00 H HETATM 183 H49 UNL 1 6.573 -0.118 2.470 1.00 0.00 H HETATM 184 H50 UNL 1 8.176 -4.271 -0.444 1.00 0.00 H HETATM 185 H51 UNL 1 10.409 -6.151 -2.702 1.00 0.00 H HETATM 186 H52 UNL 1 12.079 -8.022 -0.499 1.00 0.00 H HETATM 187 H53 UNL 1 11.441 -7.777 2.766 1.00 0.00 H HETATM 188 H54 UNL 1 9.702 -6.109 3.030 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 126 CONECT 3 4 CONECT 4 5 125 135 CONECT 5 6 CONECT 6 7 99 136 CONECT 7 8 137 138 CONECT 8 9 CONECT 9 10 10 11 CONECT 11 12 12 86 CONECT 12 13 139 CONECT 13 14 82 82 CONECT 14 15 CONECT 15 16 80 80 CONECT 16 17 75 75 CONECT 17 18 18 19 CONECT 19 20 CONECT 20 21 74 140 CONECT 21 22 CONECT 22 23 48 141 CONECT 23 24 142 143 CONECT 24 25 CONECT 25 26 26 27 CONECT 27 28 28 35 CONECT 28 29 144 CONECT 29 30 31 31 CONECT 30 145 CONECT 31 32 33 CONECT 32 146 CONECT 33 34 35 35 CONECT 34 147 CONECT 35 36 CONECT 36 37 37 43 CONECT 37 38 45 CONECT 38 39 39 148 CONECT 39 40 41 CONECT 40 149 CONECT 41 42 43 43 CONECT 42 150 CONECT 43 44 CONECT 44 151 CONECT 45 46 46 47 CONECT 47 48 CONECT 48 49 152 CONECT 49 50 74 153 CONECT 50 51 CONECT 51 52 52 53 CONECT 53 54 54 61 CONECT 54 55 154 CONECT 55 56 57 57 CONECT 56 155 CONECT 57 58 59 CONECT 58 156 CONECT 59 60 61 61 CONECT 60 157 CONECT 61 62 CONECT 62 63 63 69 CONECT 63 64 71 CONECT 64 65 65 158 CONECT 65 66 67 CONECT 66 159 CONECT 67 68 69 69 CONECT 68 160 CONECT 69 70 CONECT 70 161 CONECT 71 72 72 73 CONECT 73 74 CONECT 74 162 CONECT 75 76 163 CONECT 76 77 78 78 CONECT 77 164 CONECT 78 79 80 CONECT 79 165 CONECT 80 81 CONECT 81 166 CONECT 82 83 84 CONECT 83 167 CONECT 84 85 86 86 CONECT 85 168 CONECT 86 87 CONECT 87 88 88 94 CONECT 88 89 96 CONECT 89 90 90 169 CONECT 90 91 92 CONECT 91 170 CONECT 92 93 94 94 CONECT 93 171 CONECT 94 95 CONECT 95 172 CONECT 96 97 97 98 CONECT 98 99 CONECT 99 100 173 CONECT 100 101 125 174 CONECT 101 102 CONECT 102 103 103 104 CONECT 104 105 105 112 CONECT 105 106 175 CONECT 106 107 108 108 CONECT 107 176 CONECT 108 109 110 CONECT 109 177 CONECT 110 111 112 112 CONECT 111 178 CONECT 112 113 CONECT 113 114 114 120 CONECT 114 115 122 CONECT 115 116 116 179 CONECT 116 117 118 CONECT 117 180 CONECT 118 119 120 120 CONECT 119 181 CONECT 120 121 CONECT 121 182 CONECT 122 123 123 124 CONECT 124 125 CONECT 125 183 CONECT 126 127 127 134 CONECT 127 128 184 CONECT 128 129 130 130 CONECT 129 185 CONECT 130 131 132 CONECT 131 186 CONECT 132 133 134 134 CONECT 133 187 CONECT 134 188 END SMILES for HMDB0039197 (Heterophylliin D)OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C=C6C(=O)OC5C5OC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C=C6C(=O)OC45)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC12 INCHI for HMDB0039197 (Heterophylliin D)InChI=1S/C82H54O52/c83-24-1-14(2-25(84)45(24)93)71(112)133-81-69-67(129-76(117)18-6-29(88)48(96)57(105)39(18)41-20(78(119)131-69)8-31(90)50(98)59(41)107)65-35(125-81)13-123-73(114)22-11-34(54(102)62(110)44(22)43-17(75(116)127-65)5-28(87)52(100)61(43)109)124-64-23(10-33(92)53(101)63(64)111)80(121)134-82-70-68(130-77(118)19-7-30(89)49(97)58(106)40(19)42-21(79(120)132-70)9-32(91)51(99)60(42)108)66-36(126-82)12-122-72(113)15-3-26(85)46(94)55(103)37(15)38-16(74(115)128-66)4-27(86)47(95)56(38)104/h1-11,35-36,65-70,81-111H,12-13H2 3D Structure for HMDB0039197 (Heterophylliin D) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C82H54O52 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1871.275 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1870.158112072 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl 3,4,5-trihydroxy-2-{[7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-28-yl]oxy}benzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl 3,4,5-trihydroxy-2-{[7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-28-yl]oxy}benzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 135308-99-5 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C=C6C(=O)OC5C5OC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C=C6C(=O)OC45)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC12 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C82H54O52/c83-24-1-14(2-25(84)45(24)93)71(112)133-81-69-67(129-76(117)18-6-29(88)48(96)57(105)39(18)41-20(78(119)131-69)8-31(90)50(98)59(41)107)65-35(125-81)13-123-73(114)22-11-34(54(102)62(110)44(22)43-17(75(116)127-65)5-28(87)52(100)61(43)109)124-64-23(10-33(92)53(101)63(64)111)80(121)134-82-70-68(130-77(118)19-7-30(89)49(97)58(106)40(19)42-21(79(120)132-70)9-32(91)51(99)60(42)108)66-36(126-82)12-122-72(113)15-3-26(85)46(94)55(103)37(15)38-16(74(115)128-66)4-27(86)47(95)56(38)104/h1-11,35-36,65-70,81-111H,12-13H2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ORFBKJHXSVFIOK-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Phenylpropanoids and polyketides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Hydrolyzable tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Hydrolyzable tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations |
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Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | FDB018725 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 16174841 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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