Showing metabocard for Camelliatannin H (HMDB0041119)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-12 02:46:01 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:56:53 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0041119 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Camelliatannin H | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Camelliatannin H 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. Camelliatannin H is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, camelliatannin H has been detected, but not quantified in, fats and oils and tea. This could make camelliatannin H a potential biomarker for the consumption of these foods. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0041119 (Camelliatannin H)Mrv0541 09121202462D 112124 0 0 0 0 999 V2000 -1.5344 1.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3593 1.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7718 0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3593 -0.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5344 -0.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1252 0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 0.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1219 -0.9850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7718 -0.9850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5968 0.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7718 1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5968 1.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3128 2.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3128 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3128 -0.7936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3128 3.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0289 1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0289 0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0289 2.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7449 3.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4643 2.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4643 1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7449 1.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7449 0.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4643 0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4643 -0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7449 -0.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0289 -0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7449 3.9350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1771 3.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1804 1.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1771 0.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1804 -0.7969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7449 -1.6252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 -1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1843 -1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0093 -1.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1154 -1.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1219 -2.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7718 -2.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5344 -3.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1219 -3.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 -3.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 -3.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 -2.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5968 -2.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0093 -3.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5968 -3.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7718 -3.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3626 -3.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8342 -3.1332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0093 -4.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3593 -4.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5344 -4.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1121 -4.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9338 -3.1332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 -3.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 -3.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9896 -3.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3988 -3.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9896 -2.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 -2.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 -4.5587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4020 -4.5587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2237 -3.1332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 -1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9305 -1.7077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5602 1.7868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7353 1.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3228 1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7353 0.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5602 0.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9694 1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7943 1.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9726 -0.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3228 -0.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4977 1.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3228 2.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4977 2.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7817 2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7817 0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7817 -0.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7817 3.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 2.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 3.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3497 3.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6302 3.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6302 2.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3497 2.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3497 1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6302 1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6302 0.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3497 -0.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 0.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3497 4.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 3.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 2.0870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 1.4832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 -0.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3497 -0.9982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3228 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6067 -1.5955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 -1.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 -2.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7516 -2.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4643 -2.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4643 -1.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7516 -1.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7516 -3.6579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1771 -1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1804 -2.8329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 22 23 2 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 32 1 0 0 0 0 26 27 1 0 0 0 0 26 33 1 0 0 0 0 27 28 2 0 0 0 0 27 34 1 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 37 2 0 0 0 0 36 40 1 0 0 0 0 39 41 2 0 0 0 0 39 45 1 0 0 0 0 40 46 2 0 0 0 0 40 50 1 0 0 0 0 41 42 1 0 0 0 0 41 50 1 0 0 0 0 42 43 2 0 0 0 0 42 54 1 0 0 0 0 43 44 1 0 0 0 0 43 55 1 0 0 0 0 44 45 2 0 0 0 0 44 56 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 51 1 0 0 0 0 48 49 1 0 0 0 0 48 52 1 0 0 0 0 49 50 2 0 0 0 0 49 53 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 62 1 0 0 0 0 58 59 1 0 0 0 0 58 63 1 0 0 0 0 59 60 2 0 0 0 0 59 64 1 0 0 0 0 60 61 1 0 0 0 0 60 65 1 0 0 0 0 61 62 2 0 0 0 0 62 66 1 0 0 0 0 66 67 2 0 0 0 0 66 75 1 0 0 0 0 68 69 1 0 0 0 0 68 73 1 0 0 0 0 69 70 1 0 0 0 0 69 78 1 0 0 0 0 70 71 1 0 0 0 0 70 77 1 0 0 0 0 71 72 1 0 0 0 0 71 76 1 0 0 0 0 72 73 1 0 0 0 0 72 75 1 0 0 0 0 73 74 1 0 0 0 0 76102 1 0 0 0 0 77 81 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 83 2 0 0 0 0 80 84 1 0 0 0 0 81 82 2 0 0 0 0 81 85 1 0 0 0 0 84 86 2 0 0 0 0 84 90 1 0 0 0 0 85 91 2 0 0 0 0 85 95 1 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 87 96 1 0 0 0 0 88 89 1 0 0 0 0 88 97 1 0 0 0 0 89 90 2 0 0 0 0 89 98 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 2 0 0 0 0 92 99 1 0 0 0 0 93 94 1 0 0 0 0 93100 1 0 0 0 0 94 95 2 0 0 0 0 94101 1 0 0 0 0 102103 2 0 0 0 0 102104 1 0 0 0 0 104105 2 0 0 0 0 104109 1 0 0 0 0 105106 1 0 0 0 0 106107 2 0 0 0 0 106110 1 0 0 0 0 107108 1 0 0 0 0 107112 1 0 0 0 0 108109 2 0 0 0 0 108111 1 0 0 0 0 M END 3D MOL for HMDB0041119 (Camelliatannin H)HMDB0041119 RDKit 3D Camelliatannin H 160172 0 0 0 0 0 0 0 0999 V2000 5.2981 1.5685 2.1411 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 0.5853 1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 0.8123 0.0056 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5401 2.0888 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4803 2.2416 -1.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8230 1.0838 -2.0734 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 0.7666 -2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6967 1.6291 -1.6681 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0638 -0.5395 -2.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0859 -1.3653 -3.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 -2.5708 -3.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8113 -3.3851 -4.2179 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 -2.9433 -3.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 -4.1592 -4.3832 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4582 -2.1469 -3.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 -2.4779 -3.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 -0.9077 -2.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2705 -0.1457 -2.1806 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 -0.9294 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4835 -1.0169 -1.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4562 -1.7721 -1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0558 -2.4591 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7152 -2.3474 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 -3.0301 1.6034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -1.5917 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5253 -1.5024 0.1474 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8276 -3.4917 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0841 -3.3592 1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6325 -4.5102 1.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0481 -5.7502 1.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6787 -6.8367 2.5326 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7780 -5.8286 1.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1596 -7.0893 1.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1674 -4.7503 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9235 -4.9645 0.2666 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8249 -2.0877 1.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0160 -2.2414 1.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3928 -0.8747 1.1571 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6667 0.2439 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4301 -0.0259 -0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9573 -1.2687 -1.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7545 -1.6882 -1.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7461 -2.0982 -2.9512 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1715 1.1699 -1.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3235 1.4371 -2.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9405 2.3203 -0.8938 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8675 2.3743 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9712 3.6367 0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0720 3.5008 1.8021 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4085 3.8112 1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9423 4.7475 2.2093 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2900 3.1623 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5360 3.9929 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1928 3.5775 -1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 4.4361 -2.7549 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6342 2.2825 -1.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2997 1.8057 -2.8716 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4060 1.4497 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8477 0.1067 -0.7356 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7461 1.8697 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8753 0.9197 1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9066 0.4975 2.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2446 -0.4295 3.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5117 -0.9552 3.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7723 -1.8811 4.7332 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4615 -0.5384 2.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7704 -1.0316 2.9297 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2146 0.3779 1.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2321 0.7260 1.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5172 0.9291 2.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3478 1.4011 3.9354 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4418 0.9910 1.9670 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4717 1.3096 1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1330 2.8705 -2.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0919 3.1127 -3.8281 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9713 1.9049 -3.5532 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5539 1.1421 -2.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8245 0.3833 -2.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8721 1.0531 -2.5063 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8750 1.8918 -2.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8414 2.8377 -3.5366 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1264 1.9938 -1.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2548 2.0349 -2.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5371 2.2102 -2.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6265 2.2345 -3.1268 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6964 2.3525 -0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9961 2.5266 -0.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6310 2.3248 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8988 2.4957 1.2781 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2915 2.1279 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2676 2.0246 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1436 2.7945 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4737 2.7676 1.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8905 2.0060 3.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2085 2.0211 4.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9873 1.2287 2.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5101 0.4018 3.8798 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6728 1.2411 1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7600 0.3986 1.5494 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3781 3.5363 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3091 4.7737 -0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7098 2.9995 -1.4182 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8763 1.8972 -1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0810 -0.7236 1.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0603 -1.8676 1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9444 -3.1407 1.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9267 -4.2573 0.8832 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 -3.2835 3.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7336 -4.5304 3.6849 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8621 -2.1511 3.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7605 -2.3338 5.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9804 -0.8832 3.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5820 2.8988 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7387 2.9946 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1139 -1.0512 -3.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5977 -4.2776 -4.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2861 -4.5431 -4.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1442 -3.3487 -3.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7187 -0.4677 -2.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4003 -3.0051 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9145 -1.9372 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6483 -4.4186 2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1505 -7.7265 2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 -7.3094 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4019 -5.7656 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6966 0.7020 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5215 -0.2056 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2607 1.0135 -2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0729 1.6096 -3.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8487 2.1905 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0639 3.7690 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0811 4.5524 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2556 5.0568 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0526 5.3993 -2.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4654 2.4262 -3.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3235 -0.2194 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5218 -0.8055 4.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6830 -2.2344 4.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1108 -1.6715 3.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8871 0.9889 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6717 1.8931 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6351 3.8062 -2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6246 2.2623 -3.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8391 0.3220 -2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7379 -0.6788 -2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8576 0.1914 -4.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1677 1.9390 -3.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5453 2.3433 -2.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1370 2.6228 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5323 2.5512 1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5939 3.4019 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4977 1.4846 5.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0780 0.3255 4.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2902 0.1462 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4418 1.1390 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1422 -1.7943 0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8692 -5.2118 1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7277 -5.3492 3.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6819 -3.2507 5.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9979 -0.0358 3.9919 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 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 22 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 2 0 34 35 1 0 28 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 40 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 52 53 2 0 53 54 1 0 54 55 1 0 54 56 2 0 56 57 1 0 56 58 1 0 58 59 1 0 58 60 2 0 60 61 1 0 61 62 2 0 62 63 1 0 63 64 2 0 64 65 1 0 64 66 1 0 66 67 1 0 66 68 2 0 68 69 1 0 62 70 1 0 70 71 2 0 70 72 1 0 72 73 1 0 5 74 1 0 74 75 1 0 74 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 2 0 80 82 1 0 82 83 2 0 83 84 1 0 84 85 1 0 84 86 2 0 86 87 1 0 86 88 1 0 88 89 1 0 88 90 2 0 90 91 1 0 91 92 2 0 92 93 1 0 93 94 2 0 94 95 1 0 94 96 1 0 96 97 1 0 96 98 2 0 98 99 1 0 92100 1 0 100101 2 0 100102 1 0 102103 1 0 2104 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 0 103 4 1 0 112104 1 0 17 9 1 0 25 19 1 0 34 27 1 0 73 39 1 0 103 77 1 0 42 21 1 0 73 47 1 0 90 82 1 0 98 91 1 0 60 52 1 0 68 61 1 0 4113 1 0 5114 1 0 10115 1 0 12116 1 0 14117 1 0 16118 1 0 20119 1 0 24120 1 0 26121 1 0 29122 1 0 31123 1 0 33124 1 0 35125 1 0 39126 1 0 40127 1 0 44128 1 0 45129 1 0 47130 1 0 48131 1 0 48132 1 0 53133 1 0 55134 1 0 57135 1 0 59136 1 0 63137 1 0 65138 1 0 67139 1 0 69140 1 0 73141 1 0 74142 1 0 75143 1 0 77144 1 0 78145 1 0 78146 1 0 83147 1 0 85148 1 0 87149 1 0 89150 1 0 93151 1 0 95152 1 0 97153 1 0 99154 1 0 103155 1 0 105156 1 0 107157 1 0 109158 1 0 111159 1 0 112160 1 0 M END 3D SDF for HMDB0041119 (Camelliatannin H)Mrv0541 09121202462D 112124 0 0 0 0 999 V2000 -1.5344 1.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3593 1.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7718 0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3593 -0.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5344 -0.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1252 0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 0.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1219 -0.9850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7718 -0.9850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5968 0.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7718 1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5968 1.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3128 2.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3128 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3128 -0.7936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3128 3.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0289 1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0289 0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0289 2.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7449 3.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4643 2.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4643 1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7449 1.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7449 0.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4643 0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4643 -0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7449 -0.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0289 -0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7449 3.9350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1771 3.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1804 1.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1771 0.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1804 -0.7969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7449 -1.6252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 -1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1843 -1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0093 -1.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1154 -1.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1219 -2.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7718 -2.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5344 -3.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1219 -3.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 -3.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 -3.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 -2.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5968 -2.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0093 -3.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5968 -3.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7718 -3.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3626 -3.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8342 -3.1332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0093 -4.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3593 -4.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5344 -4.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1121 -4.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9338 -3.1332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 -3.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 -3.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9896 -3.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3988 -3.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9896 -2.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 -2.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 -4.5587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4020 -4.5587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2237 -3.1332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 -1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9305 -1.7077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5602 1.7868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7353 1.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3228 1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7353 0.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5602 0.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9694 1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7943 1.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9726 -0.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3228 -0.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4977 1.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3228 2.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4977 2.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7817 2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7817 0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7817 -0.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7817 3.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 2.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 3.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3497 3.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6302 3.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6302 2.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3497 2.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3497 1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6302 1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6302 0.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3497 -0.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 0.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3497 4.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 3.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 2.0870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 1.4832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 -0.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3497 -0.9982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3228 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6067 -1.5955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 -1.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 -2.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7516 -2.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4643 -2.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4643 -1.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7516 -1.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7516 -3.6579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1771 -1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1804 -2.8329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 22 23 2 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 32 1 0 0 0 0 26 27 1 0 0 0 0 26 33 1 0 0 0 0 27 28 2 0 0 0 0 27 34 1 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 37 2 0 0 0 0 36 40 1 0 0 0 0 39 41 2 0 0 0 0 39 45 1 0 0 0 0 40 46 2 0 0 0 0 40 50 1 0 0 0 0 41 42 1 0 0 0 0 41 50 1 0 0 0 0 42 43 2 0 0 0 0 42 54 1 0 0 0 0 43 44 1 0 0 0 0 43 55 1 0 0 0 0 44 45 2 0 0 0 0 44 56 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 51 1 0 0 0 0 48 49 1 0 0 0 0 48 52 1 0 0 0 0 49 50 2 0 0 0 0 49 53 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 62 1 0 0 0 0 58 59 1 0 0 0 0 58 63 1 0 0 0 0 59 60 2 0 0 0 0 59 64 1 0 0 0 0 60 61 1 0 0 0 0 60 65 1 0 0 0 0 61 62 2 0 0 0 0 62 66 1 0 0 0 0 66 67 2 0 0 0 0 66 75 1 0 0 0 0 68 69 1 0 0 0 0 68 73 1 0 0 0 0 69 70 1 0 0 0 0 69 78 1 0 0 0 0 70 71 1 0 0 0 0 70 77 1 0 0 0 0 71 72 1 0 0 0 0 71 76 1 0 0 0 0 72 73 1 0 0 0 0 72 75 1 0 0 0 0 73 74 1 0 0 0 0 76102 1 0 0 0 0 77 81 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 83 2 0 0 0 0 80 84 1 0 0 0 0 81 82 2 0 0 0 0 81 85 1 0 0 0 0 84 86 2 0 0 0 0 84 90 1 0 0 0 0 85 91 2 0 0 0 0 85 95 1 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 87 96 1 0 0 0 0 88 89 1 0 0 0 0 88 97 1 0 0 0 0 89 90 2 0 0 0 0 89 98 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 2 0 0 0 0 92 99 1 0 0 0 0 93 94 1 0 0 0 0 93100 1 0 0 0 0 94 95 2 0 0 0 0 94101 1 0 0 0 0 102103 2 0 0 0 0 102104 1 0 0 0 0 104105 2 0 0 0 0 104109 1 0 0 0 0 105106 1 0 0 0 0 106107 2 0 0 0 0 106110 1 0 0 0 0 107108 1 0 0 0 0 107112 1 0 0 0 0 108109 2 0 0 0 0 108111 1 0 0 0 0 M END > <DATABASE_ID> HMDB0041119 > <DATABASE_NAME> hmdb > <SMILES> OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)OC1C(OC2=O)C(O)OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC12 > <INCHI_IDENTIFIER> InChI=1S/C68H48O44/c69-20-1-12(2-21(70)37(20)77)59(92)109-55-53-29(10-102-60(93)13-3-22(71)38(78)45(85)31(13)33-15(62(95)107-53)5-24(73)40(80)47(33)87)105-67(100)57(55)112-66(99)19-8-27(76)43(83)51(91)52(19)104-28-9-18-36(50(90)44(28)84)35-17(7-26(75)42(82)49(35)89)64(97)110-56-54-30(106-68(101)58(56)111-65(18)98)11-103-61(94)14-4-23(72)39(79)46(86)32(14)34-16(63(96)108-54)6-25(74)41(81)48(34)88/h1-9,29-30,53-58,67-91,100-101H,10-11H2 > <INCHI_KEY> ZBMOTLSIXHTGAG-UHFFFAOYSA-N > <FORMULA> C68H48O44 > <MOLECULAR_WEIGHT> 1569.0823 > <EXACT_MASS> 1568.151844904 > <JCHEM_ACCEPTOR_COUNT> 35 > <JCHEM_AVERAGE_POLARIZABILITY> 139.1297930842562 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 25 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl 2-({7,8,9,12,13,20,28,29,30,33,34,35-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-5,7,9,11(16),12,14,26,28,30,32(37),33,35-dodecaen-14-yl}oxy)-3,4,5-trihydroxybenzoate > <ALOGPS_LOGP> 3.70 > <JCHEM_LOGP> 4.464297959999999 > <ALOGPS_LOGS> -2.81 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 13 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.2048144266426055 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.770471987898909 > <JCHEM_PKA_STRONGEST_BASIC> -5.910949187076157 > <JCHEM_POLAR_SURFACE_AREA> 743.8400000000005 > <JCHEM_REFRACTIVITY> 353.4008999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.40e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl 2-({7,8,9,12,13,20,28,29,30,33,34,35-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-5,7,9,11(16),12,14,26,28,30,32(37),33,35-dodecaen-14-yl}oxy)-3,4,5-trihydroxybenzoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0041119 (Camelliatannin H)HMDB0041119 RDKit 3D Camelliatannin H 160172 0 0 0 0 0 0 0 0999 V2000 5.2981 1.5685 2.1411 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 0.5853 1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 0.8123 0.0056 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5401 2.0888 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4803 2.2416 -1.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8230 1.0838 -2.0734 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 0.7666 -2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6967 1.6291 -1.6681 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0638 -0.5395 -2.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0859 -1.3653 -3.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 -2.5708 -3.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8113 -3.3851 -4.2179 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 -2.9433 -3.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 -4.1592 -4.3832 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4582 -2.1469 -3.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 -2.4779 -3.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 -0.9077 -2.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2705 -0.1457 -2.1806 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 -0.9294 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4835 -1.0169 -1.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4562 -1.7721 -1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0558 -2.4591 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7152 -2.3474 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 -3.0301 1.6034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -1.5917 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5253 -1.5024 0.1474 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8276 -3.4917 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0841 -3.3592 1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6325 -4.5102 1.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0481 -5.7502 1.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6787 -6.8367 2.5326 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7780 -5.8286 1.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1596 -7.0893 1.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1674 -4.7503 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9235 -4.9645 0.2666 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8249 -2.0877 1.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0160 -2.2414 1.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3928 -0.8747 1.1571 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6667 0.2439 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4301 -0.0259 -0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9573 -1.2687 -1.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7545 -1.6882 -1.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7461 -2.0982 -2.9512 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1715 1.1699 -1.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3235 1.4371 -2.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9405 2.3203 -0.8938 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8675 2.3743 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9712 3.6367 0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0720 3.5008 1.8021 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4085 3.8112 1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9423 4.7475 2.2093 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2900 3.1623 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5360 3.9929 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1928 3.5775 -1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 4.4361 -2.7549 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6342 2.2825 -1.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2997 1.8057 -2.8716 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4060 1.4497 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8477 0.1067 -0.7356 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7461 1.8697 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8753 0.9197 1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9066 0.4975 2.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2446 -0.4295 3.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5117 -0.9552 3.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7723 -1.8811 4.7332 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4615 -0.5384 2.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7704 -1.0316 2.9297 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2146 0.3779 1.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2321 0.7260 1.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5172 0.9291 2.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3478 1.4011 3.9354 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4418 0.9910 1.9670 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4717 1.3096 1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1330 2.8705 -2.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0919 3.1127 -3.8281 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9713 1.9049 -3.5532 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5539 1.1421 -2.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8245 0.3833 -2.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8721 1.0531 -2.5063 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8750 1.8918 -2.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8414 2.8377 -3.5366 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1264 1.9938 -1.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2548 2.0349 -2.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5371 2.2102 -2.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6265 2.2345 -3.1268 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6964 2.3525 -0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9961 2.5266 -0.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6310 2.3248 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8988 2.4957 1.2781 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2915 2.1279 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2676 2.0246 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1436 2.7945 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4737 2.7676 1.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8905 2.0060 3.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2085 2.0211 4.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9873 1.2287 2.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5101 0.4018 3.8798 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6728 1.2411 1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7600 0.3986 1.5494 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3781 3.5363 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3091 4.7737 -0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7098 2.9995 -1.4182 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8763 1.8972 -1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0810 -0.7236 1.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0603 -1.8676 1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9444 -3.1407 1.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9267 -4.2573 0.8832 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 -3.2835 3.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7336 -4.5304 3.6849 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8621 -2.1511 3.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7605 -2.3338 5.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9804 -0.8832 3.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5820 2.8988 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7387 2.9946 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1139 -1.0512 -3.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5977 -4.2776 -4.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2861 -4.5431 -4.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1442 -3.3487 -3.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7187 -0.4677 -2.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4003 -3.0051 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9145 -1.9372 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6483 -4.4186 2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1505 -7.7265 2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 -7.3094 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4019 -5.7656 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6966 0.7020 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5215 -0.2056 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2607 1.0135 -2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0729 1.6096 -3.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8487 2.1905 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0639 3.7690 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0811 4.5524 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2556 5.0568 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0526 5.3993 -2.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4654 2.4262 -3.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3235 -0.2194 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5218 -0.8055 4.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6830 -2.2344 4.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1108 -1.6715 3.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8871 0.9889 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6717 1.8931 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6351 3.8062 -2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6246 2.2623 -3.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8391 0.3220 -2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7379 -0.6788 -2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8576 0.1914 -4.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1677 1.9390 -3.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5453 2.3433 -2.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1370 2.6228 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5323 2.5512 1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5939 3.4019 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4977 1.4846 5.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0780 0.3255 4.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2902 0.1462 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4418 1.1390 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1422 -1.7943 0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8692 -5.2118 1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7277 -5.3492 3.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6819 -3.2507 5.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9979 -0.0358 3.9919 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 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 22 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 2 0 34 35 1 0 28 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 40 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 52 53 2 0 53 54 1 0 54 55 1 0 54 56 2 0 56 57 1 0 56 58 1 0 58 59 1 0 58 60 2 0 60 61 1 0 61 62 2 0 62 63 1 0 63 64 2 0 64 65 1 0 64 66 1 0 66 67 1 0 66 68 2 0 68 69 1 0 62 70 1 0 70 71 2 0 70 72 1 0 72 73 1 0 5 74 1 0 74 75 1 0 74 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 2 0 80 82 1 0 82 83 2 0 83 84 1 0 84 85 1 0 84 86 2 0 86 87 1 0 86 88 1 0 88 89 1 0 88 90 2 0 90 91 1 0 91 92 2 0 92 93 1 0 93 94 2 0 94 95 1 0 94 96 1 0 96 97 1 0 96 98 2 0 98 99 1 0 92100 1 0 100101 2 0 100102 1 0 102103 1 0 2104 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 0 103 4 1 0 112104 1 0 17 9 1 0 25 19 1 0 34 27 1 0 73 39 1 0 103 77 1 0 42 21 1 0 73 47 1 0 90 82 1 0 98 91 1 0 60 52 1 0 68 61 1 0 4113 1 0 5114 1 0 10115 1 0 12116 1 0 14117 1 0 16118 1 0 20119 1 0 24120 1 0 26121 1 0 29122 1 0 31123 1 0 33124 1 0 35125 1 0 39126 1 0 40127 1 0 44128 1 0 45129 1 0 47130 1 0 48131 1 0 48132 1 0 53133 1 0 55134 1 0 57135 1 0 59136 1 0 63137 1 0 65138 1 0 67139 1 0 69140 1 0 73141 1 0 74142 1 0 75143 1 0 77144 1 0 78145 1 0 78146 1 0 83147 1 0 85148 1 0 87149 1 0 89150 1 0 93151 1 0 95152 1 0 97153 1 0 99154 1 0 103155 1 0 105156 1 0 107157 1 0 109158 1 0 111159 1 0 112160 1 0 M END PDB for HMDB0041119 (Camelliatannin H)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 O UNK 0 -2.864 2.165 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -4.404 2.165 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.174 0.828 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.404 -0.508 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.864 -0.508 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.100 0.828 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -0.560 0.828 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 -2.094 -1.839 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 -5.174 -1.839 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 -6.714 0.828 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 -5.174 3.496 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 -6.714 3.496 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 -8.051 4.266 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.051 0.058 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 -8.051 -1.481 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 -8.051 5.805 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 -9.387 3.496 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -9.387 0.828 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -9.387 5.035 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -10.724 5.805 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -12.067 5.035 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -12.067 3.496 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -10.724 2.719 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -10.724 1.598 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -12.067 0.828 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -12.067 -0.718 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -10.724 -1.494 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -9.387 -0.718 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -10.724 7.345 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 -13.397 5.805 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 -13.403 2.726 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 -13.397 1.598 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 -13.403 -1.488 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 -10.724 -3.034 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.324 -3.175 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.944 -3.175 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -7.484 -3.175 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 0.215 -3.175 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.094 -4.512 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.174 -4.512 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.864 -5.849 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.094 -7.185 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.560 -7.185 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 0.203 -5.849 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.560 -4.512 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -6.714 -4.512 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -7.484 -5.849 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.714 -7.185 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.174 -7.185 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.410 -5.849 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -9.024 -5.849 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -7.484 -8.516 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -4.404 -8.516 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -2.864 -8.516 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 0.209 -8.516 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 1.743 -5.849 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 3.283 -5.849 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 4.047 -7.179 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 5.581 -7.179 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 6.344 -5.849 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 5.581 -4.524 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 4.047 -4.524 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 3.277 -8.510 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 6.350 -8.510 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 7.884 -5.849 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 3.277 -3.188 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 1.737 -3.188 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 10.379 3.335 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 8.839 3.335 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 8.069 1.999 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 8.839 0.662 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 10.379 0.662 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 11.143 1.999 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 12.683 1.999 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 11.149 -0.668 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 8.069 -0.668 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 6.529 1.999 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 8.069 4.666 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 6.529 4.666 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 5.193 5.436 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 5.193 1.229 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 5.193 -0.311 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 5.193 6.976 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 3.856 4.666 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 3.856 1.999 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 3.856 6.206 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 2.519 6.976 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 1.176 6.206 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 1.176 4.666 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 2.519 3.890 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 2.519 2.769 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 1.176 1.999 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 1.176 0.453 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 2.519 -0.323 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 3.856 0.453 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 2.519 8.516 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 -0.154 6.976 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 -0.160 3.896 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 -0.154 2.769 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 -0.160 -0.317 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 2.519 -1.863 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 8.069 -2.208 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 6.733 -2.978 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 9.406 -2.978 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 9.406 -4.518 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 10.736 -5.288 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 12.067 -4.518 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 12.067 -2.978 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 10.736 -2.214 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 10.736 -6.828 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 13.397 -2.208 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 13.403 -5.288 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 11 CONECT 3 2 4 10 CONECT 4 3 5 9 CONECT 5 4 6 8 CONECT 6 1 5 7 CONECT 7 6 CONECT 8 5 35 CONECT 9 4 36 CONECT 10 3 14 CONECT 11 2 12 CONECT 12 11 13 CONECT 13 12 16 17 CONECT 14 10 15 18 CONECT 15 14 CONECT 16 13 CONECT 17 13 19 23 CONECT 18 14 24 28 CONECT 19 17 20 CONECT 20 19 21 29 CONECT 21 20 22 30 CONECT 22 21 23 31 CONECT 23 17 22 24 CONECT 24 18 23 25 CONECT 25 24 26 32 CONECT 26 25 27 33 CONECT 27 26 28 34 CONECT 28 18 27 CONECT 29 20 CONECT 30 21 CONECT 31 22 CONECT 32 25 CONECT 33 26 CONECT 34 27 CONECT 35 8 38 39 CONECT 36 9 37 40 CONECT 37 36 CONECT 38 35 CONECT 39 35 41 45 CONECT 40 36 46 50 CONECT 41 39 42 50 CONECT 42 41 43 54 CONECT 43 42 44 55 CONECT 44 43 45 56 CONECT 45 39 44 CONECT 46 40 47 CONECT 47 46 48 51 CONECT 48 47 49 52 CONECT 49 48 50 53 CONECT 50 40 41 49 CONECT 51 47 CONECT 52 48 CONECT 53 49 CONECT 54 42 CONECT 55 43 CONECT 56 44 57 CONECT 57 56 58 62 CONECT 58 57 59 63 CONECT 59 58 60 64 CONECT 60 59 61 65 CONECT 61 60 62 CONECT 62 57 61 66 CONECT 63 58 CONECT 64 59 CONECT 65 60 CONECT 66 62 67 75 CONECT 67 66 CONECT 68 69 73 CONECT 69 68 70 78 CONECT 70 69 71 77 CONECT 71 70 72 76 CONECT 72 71 73 75 CONECT 73 68 72 74 CONECT 74 73 CONECT 75 66 72 CONECT 76 71 102 CONECT 77 70 81 CONECT 78 69 79 CONECT 79 78 80 CONECT 80 79 83 84 CONECT 81 77 82 85 CONECT 82 81 CONECT 83 80 CONECT 84 80 86 90 CONECT 85 81 91 95 CONECT 86 84 87 CONECT 87 86 88 96 CONECT 88 87 89 97 CONECT 89 88 90 98 CONECT 90 84 89 91 CONECT 91 85 90 92 CONECT 92 91 93 99 CONECT 93 92 94 100 CONECT 94 93 95 101 CONECT 95 85 94 CONECT 96 87 CONECT 97 88 CONECT 98 89 CONECT 99 92 CONECT 100 93 CONECT 101 94 CONECT 102 76 103 104 CONECT 103 102 CONECT 104 102 105 109 CONECT 105 104 106 CONECT 106 105 107 110 CONECT 107 106 108 112 CONECT 108 107 109 111 CONECT 109 104 108 CONECT 110 106 CONECT 111 108 CONECT 112 107 MASTER 0 0 0 0 0 0 0 0 112 0 248 0 END 3D PDB for HMDB0041119 (Camelliatannin H)COMPND HMDB0041119 HETATM 1 O1 UNL 1 5.298 1.569 2.141 1.00 0.00 O HETATM 2 C1 UNL 1 5.241 0.585 1.344 1.00 0.00 C HETATM 3 O2 UNL 1 5.344 0.812 0.006 1.00 0.00 O HETATM 4 C2 UNL 1 5.540 2.089 -0.625 1.00 0.00 C HETATM 5 C3 UNL 1 4.480 2.242 -1.684 1.00 0.00 C HETATM 6 O3 UNL 1 3.823 1.084 -2.073 1.00 0.00 O HETATM 7 C4 UNL 1 2.474 0.767 -2.090 1.00 0.00 C HETATM 8 O4 UNL 1 1.697 1.629 -1.668 1.00 0.00 O HETATM 9 C5 UNL 1 2.064 -0.539 -2.604 1.00 0.00 C HETATM 10 C6 UNL 1 3.086 -1.365 -3.115 1.00 0.00 C HETATM 11 C7 UNL 1 2.798 -2.571 -3.708 1.00 0.00 C HETATM 12 O5 UNL 1 3.811 -3.385 -4.218 1.00 0.00 O HETATM 13 C8 UNL 1 1.472 -2.943 -3.785 1.00 0.00 C HETATM 14 O6 UNL 1 1.178 -4.159 -4.383 1.00 0.00 O HETATM 15 C9 UNL 1 0.458 -2.147 -3.288 1.00 0.00 C HETATM 16 O7 UNL 1 -0.877 -2.478 -3.339 1.00 0.00 O HETATM 17 C10 UNL 1 0.778 -0.908 -2.678 1.00 0.00 C HETATM 18 O8 UNL 1 -0.271 -0.146 -2.181 1.00 0.00 O HETATM 19 C11 UNL 1 -1.179 -0.929 -1.378 1.00 0.00 C HETATM 20 C12 UNL 1 -2.483 -1.017 -1.776 1.00 0.00 C HETATM 21 C13 UNL 1 -3.456 -1.772 -1.087 1.00 0.00 C HETATM 22 C14 UNL 1 -3.056 -2.459 0.048 1.00 0.00 C HETATM 23 C15 UNL 1 -1.715 -2.347 0.446 1.00 0.00 C HETATM 24 O9 UNL 1 -1.324 -3.030 1.603 1.00 0.00 O HETATM 25 C16 UNL 1 -0.775 -1.592 -0.254 1.00 0.00 C HETATM 26 O10 UNL 1 0.525 -1.502 0.147 1.00 0.00 O HETATM 27 C17 UNL 1 -3.828 -3.492 0.779 1.00 0.00 C HETATM 28 C18 UNL 1 -5.084 -3.359 1.343 1.00 0.00 C HETATM 29 C19 UNL 1 -5.632 -4.510 1.902 1.00 0.00 C HETATM 30 C20 UNL 1 -5.048 -5.750 1.952 1.00 0.00 C HETATM 31 O11 UNL 1 -5.679 -6.837 2.533 1.00 0.00 O HETATM 32 C21 UNL 1 -3.778 -5.829 1.373 1.00 0.00 C HETATM 33 O12 UNL 1 -3.160 -7.089 1.419 1.00 0.00 O HETATM 34 C22 UNL 1 -3.167 -4.750 0.799 1.00 0.00 C HETATM 35 O13 UNL 1 -1.923 -4.965 0.267 1.00 0.00 O HETATM 36 C23 UNL 1 -5.825 -2.088 1.479 1.00 0.00 C HETATM 37 O14 UNL 1 -7.016 -2.241 1.970 1.00 0.00 O HETATM 38 O15 UNL 1 -5.393 -0.875 1.157 1.00 0.00 O HETATM 39 C24 UNL 1 -5.667 0.244 0.461 1.00 0.00 C HETATM 40 C25 UNL 1 -6.430 -0.026 -0.873 1.00 0.00 C HETATM 41 O16 UNL 1 -5.957 -1.269 -1.244 1.00 0.00 O HETATM 42 C26 UNL 1 -4.755 -1.688 -1.707 1.00 0.00 C HETATM 43 O17 UNL 1 -4.746 -2.098 -2.951 1.00 0.00 O HETATM 44 C27 UNL 1 -6.171 1.170 -1.699 1.00 0.00 C HETATM 45 O18 UNL 1 -7.324 1.437 -2.445 1.00 0.00 O HETATM 46 O19 UNL 1 -5.941 2.320 -0.894 1.00 0.00 O HETATM 47 C28 UNL 1 -6.867 2.374 0.096 1.00 0.00 C HETATM 48 C29 UNL 1 -6.971 3.637 0.913 1.00 0.00 C HETATM 49 O20 UNL 1 -8.072 3.501 1.802 1.00 0.00 O HETATM 50 C30 UNL 1 -9.408 3.811 1.544 1.00 0.00 C HETATM 51 O21 UNL 1 -9.942 4.747 2.209 1.00 0.00 O HETATM 52 C31 UNL 1 -10.290 3.162 0.560 1.00 0.00 C HETATM 53 C32 UNL 1 -10.536 3.993 -0.556 1.00 0.00 C HETATM 54 C33 UNL 1 -11.193 3.577 -1.684 1.00 0.00 C HETATM 55 O22 UNL 1 -11.417 4.436 -2.755 1.00 0.00 O HETATM 56 C34 UNL 1 -11.634 2.283 -1.739 1.00 0.00 C HETATM 57 O23 UNL 1 -12.300 1.806 -2.872 1.00 0.00 O HETATM 58 C35 UNL 1 -11.406 1.450 -0.651 1.00 0.00 C HETATM 59 O24 UNL 1 -11.848 0.107 -0.736 1.00 0.00 O HETATM 60 C36 UNL 1 -10.746 1.870 0.518 1.00 0.00 C HETATM 61 C37 UNL 1 -10.875 0.920 1.658 1.00 0.00 C HETATM 62 C38 UNL 1 -9.907 0.498 2.542 1.00 0.00 C HETATM 63 C39 UNL 1 -10.245 -0.430 3.546 1.00 0.00 C HETATM 64 C40 UNL 1 -11.512 -0.955 3.705 1.00 0.00 C HETATM 65 O25 UNL 1 -11.772 -1.881 4.733 1.00 0.00 O HETATM 66 C41 UNL 1 -12.461 -0.538 2.837 1.00 0.00 C HETATM 67 O26 UNL 1 -13.770 -1.032 2.930 1.00 0.00 O HETATM 68 C42 UNL 1 -12.215 0.378 1.818 1.00 0.00 C HETATM 69 O27 UNL 1 -13.232 0.726 1.043 1.00 0.00 O HETATM 70 C43 UNL 1 -8.517 0.929 2.677 1.00 0.00 C HETATM 71 O28 UNL 1 -8.348 1.401 3.935 1.00 0.00 O HETATM 72 O29 UNL 1 -7.442 0.991 1.967 1.00 0.00 O HETATM 73 C44 UNL 1 -6.472 1.310 1.147 1.00 0.00 C HETATM 74 C45 UNL 1 5.133 2.871 -2.954 1.00 0.00 C HETATM 75 O30 UNL 1 4.092 3.113 -3.828 1.00 0.00 O HETATM 76 O31 UNL 1 5.971 1.905 -3.553 1.00 0.00 O HETATM 77 C46 UNL 1 6.554 1.142 -2.591 1.00 0.00 C HETATM 78 C47 UNL 1 7.825 0.383 -2.993 1.00 0.00 C HETATM 79 O32 UNL 1 8.872 1.053 -2.506 1.00 0.00 O HETATM 80 C48 UNL 1 9.875 1.892 -2.618 1.00 0.00 C HETATM 81 O33 UNL 1 9.841 2.838 -3.537 1.00 0.00 O HETATM 82 C49 UNL 1 11.126 1.994 -1.854 1.00 0.00 C HETATM 83 C50 UNL 1 12.255 2.035 -2.709 1.00 0.00 C HETATM 84 C51 UNL 1 13.537 2.210 -2.242 1.00 0.00 C HETATM 85 O34 UNL 1 14.626 2.235 -3.127 1.00 0.00 O HETATM 86 C52 UNL 1 13.696 2.353 -0.893 1.00 0.00 C HETATM 87 O35 UNL 1 14.996 2.527 -0.389 1.00 0.00 O HETATM 88 C53 UNL 1 12.631 2.325 -0.012 1.00 0.00 C HETATM 89 O36 UNL 1 12.899 2.496 1.278 1.00 0.00 O HETATM 90 C54 UNL 1 11.291 2.128 -0.505 1.00 0.00 C HETATM 91 C55 UNL 1 10.268 2.025 0.572 1.00 0.00 C HETATM 92 C56 UNL 1 9.144 2.794 0.720 1.00 0.00 C HETATM 93 C57 UNL 1 8.474 2.768 1.979 1.00 0.00 C HETATM 94 C58 UNL 1 8.890 2.006 3.030 1.00 0.00 C HETATM 95 O37 UNL 1 8.209 2.021 4.239 1.00 0.00 O HETATM 96 C59 UNL 1 9.987 1.229 2.886 1.00 0.00 C HETATM 97 O38 UNL 1 10.510 0.402 3.880 1.00 0.00 O HETATM 98 C60 UNL 1 10.673 1.241 1.649 1.00 0.00 C HETATM 99 O39 UNL 1 11.760 0.399 1.549 1.00 0.00 O HETATM 100 C61 UNL 1 8.378 3.536 -0.281 1.00 0.00 C HETATM 101 O40 UNL 1 8.309 4.774 -0.101 1.00 0.00 O HETATM 102 O41 UNL 1 7.710 3.000 -1.418 1.00 0.00 O HETATM 103 C62 UNL 1 6.876 1.897 -1.346 1.00 0.00 C HETATM 104 C63 UNL 1 5.081 -0.724 1.949 1.00 0.00 C HETATM 105 C64 UNL 1 5.060 -1.868 1.186 1.00 0.00 C HETATM 106 C65 UNL 1 4.944 -3.141 1.710 1.00 0.00 C HETATM 107 O42 UNL 1 4.927 -4.257 0.883 1.00 0.00 O HETATM 108 C66 UNL 1 4.845 -3.283 3.072 1.00 0.00 C HETATM 109 O43 UNL 1 4.734 -4.530 3.685 1.00 0.00 O HETATM 110 C67 UNL 1 4.862 -2.151 3.888 1.00 0.00 C HETATM 111 O44 UNL 1 4.760 -2.334 5.248 1.00 0.00 O HETATM 112 C68 UNL 1 4.980 -0.883 3.304 1.00 0.00 C HETATM 113 H1 UNL 1 5.582 2.899 0.093 1.00 0.00 H HETATM 114 H2 UNL 1 3.739 2.995 -1.331 1.00 0.00 H HETATM 115 H3 UNL 1 4.114 -1.051 -3.053 1.00 0.00 H HETATM 116 H4 UNL 1 3.598 -4.278 -4.662 1.00 0.00 H HETATM 117 H5 UNL 1 0.286 -4.543 -4.487 1.00 0.00 H HETATM 118 H6 UNL 1 -1.144 -3.349 -3.761 1.00 0.00 H HETATM 119 H7 UNL 1 -2.719 -0.468 -2.707 1.00 0.00 H HETATM 120 H8 UNL 1 -0.400 -3.005 1.925 1.00 0.00 H HETATM 121 H9 UNL 1 0.914 -1.937 0.930 1.00 0.00 H HETATM 122 H10 UNL 1 -6.648 -4.419 2.358 1.00 0.00 H HETATM 123 H11 UNL 1 -5.151 -7.726 2.491 1.00 0.00 H HETATM 124 H12 UNL 1 -2.263 -7.309 1.043 1.00 0.00 H HETATM 125 H13 UNL 1 -1.402 -5.766 0.241 1.00 0.00 H HETATM 126 H14 UNL 1 -4.697 0.702 0.102 1.00 0.00 H HETATM 127 H15 UNL 1 -7.521 -0.206 -0.620 1.00 0.00 H HETATM 128 H16 UNL 1 -5.261 1.014 -2.312 1.00 0.00 H HETATM 129 H17 UNL 1 -7.073 1.610 -3.389 1.00 0.00 H HETATM 130 H18 UNL 1 -7.849 2.190 -0.323 1.00 0.00 H HETATM 131 H19 UNL 1 -6.064 3.769 1.568 1.00 0.00 H HETATM 132 H20 UNL 1 -7.081 4.552 0.323 1.00 0.00 H HETATM 133 H21 UNL 1 -10.256 5.057 -0.553 1.00 0.00 H HETATM 134 H22 UNL 1 -11.053 5.399 -2.667 1.00 0.00 H HETATM 135 H23 UNL 1 -12.465 2.426 -3.677 1.00 0.00 H HETATM 136 H24 UNL 1 -12.323 -0.219 -1.560 1.00 0.00 H HETATM 137 H25 UNL 1 -9.522 -0.806 4.286 1.00 0.00 H HETATM 138 H26 UNL 1 -12.683 -2.234 4.840 1.00 0.00 H HETATM 139 H27 UNL 1 -14.111 -1.672 3.606 1.00 0.00 H HETATM 140 H28 UNL 1 -13.887 0.989 0.495 1.00 0.00 H HETATM 141 H29 UNL 1 -5.672 1.893 1.743 1.00 0.00 H HETATM 142 H30 UNL 1 5.635 3.806 -2.716 1.00 0.00 H HETATM 143 H31 UNL 1 3.625 2.262 -3.969 1.00 0.00 H HETATM 144 H32 UNL 1 5.839 0.322 -2.310 1.00 0.00 H HETATM 145 H33 UNL 1 7.738 -0.679 -2.562 1.00 0.00 H HETATM 146 H34 UNL 1 7.858 0.191 -4.085 1.00 0.00 H HETATM 147 H35 UNL 1 12.168 1.939 -3.790 1.00 0.00 H HETATM 148 H36 UNL 1 15.545 2.343 -2.725 1.00 0.00 H HETATM 149 H37 UNL 1 15.137 2.623 0.620 1.00 0.00 H HETATM 150 H38 UNL 1 13.532 2.551 1.971 1.00 0.00 H HETATM 151 H39 UNL 1 7.594 3.402 2.161 1.00 0.00 H HETATM 152 H40 UNL 1 8.498 1.485 5.036 1.00 0.00 H HETATM 153 H41 UNL 1 10.078 0.326 4.775 1.00 0.00 H HETATM 154 H42 UNL 1 12.290 0.146 0.754 1.00 0.00 H HETATM 155 H43 UNL 1 7.442 1.139 -0.701 1.00 0.00 H HETATM 156 H44 UNL 1 5.142 -1.794 0.122 1.00 0.00 H HETATM 157 H45 UNL 1 4.869 -5.212 1.157 1.00 0.00 H HETATM 158 H46 UNL 1 4.728 -5.349 3.124 1.00 0.00 H HETATM 159 H47 UNL 1 4.682 -3.251 5.643 1.00 0.00 H HETATM 160 H48 UNL 1 4.998 -0.036 3.992 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 104 CONECT 3 4 CONECT 4 5 103 113 CONECT 5 6 74 114 CONECT 6 7 CONECT 7 8 8 9 CONECT 9 10 10 17 CONECT 10 11 115 CONECT 11 12 13 13 CONECT 12 116 CONECT 13 14 15 CONECT 14 117 CONECT 15 16 17 17 CONECT 16 118 CONECT 17 18 CONECT 18 19 CONECT 19 20 20 25 CONECT 20 21 119 CONECT 21 22 22 42 CONECT 22 23 27 CONECT 23 24 25 25 CONECT 24 120 CONECT 25 26 CONECT 26 121 CONECT 27 28 28 34 CONECT 28 29 36 CONECT 29 30 30 122 CONECT 30 31 32 CONECT 31 123 CONECT 32 33 34 34 CONECT 33 124 CONECT 34 35 CONECT 35 125 CONECT 36 37 37 38 CONECT 38 39 CONECT 39 40 73 126 CONECT 40 41 44 127 CONECT 41 42 CONECT 42 43 43 CONECT 44 45 46 128 CONECT 45 129 CONECT 46 47 CONECT 47 48 73 130 CONECT 48 49 131 132 CONECT 49 50 CONECT 50 51 51 52 CONECT 52 53 53 60 CONECT 53 54 133 CONECT 54 55 56 56 CONECT 55 134 CONECT 56 57 58 CONECT 57 135 CONECT 58 59 60 60 CONECT 59 136 CONECT 60 61 CONECT 61 62 62 68 CONECT 62 63 70 CONECT 63 64 64 137 CONECT 64 65 66 CONECT 65 138 CONECT 66 67 68 68 CONECT 67 139 CONECT 68 69 CONECT 69 140 CONECT 70 71 71 72 CONECT 72 73 CONECT 73 141 CONECT 74 75 76 142 CONECT 75 143 CONECT 76 77 CONECT 77 78 103 144 CONECT 78 79 145 146 CONECT 79 80 CONECT 80 81 81 82 CONECT 82 83 83 90 CONECT 83 84 147 CONECT 84 85 86 86 CONECT 85 148 CONECT 86 87 88 CONECT 87 149 CONECT 88 89 90 90 CONECT 89 150 CONECT 90 91 CONECT 91 92 92 98 CONECT 92 93 100 CONECT 93 94 94 151 CONECT 94 95 96 CONECT 95 152 CONECT 96 97 98 98 CONECT 97 153 CONECT 98 99 CONECT 99 154 CONECT 100 101 101 102 CONECT 102 103 CONECT 103 155 CONECT 104 105 105 112 CONECT 105 106 156 CONECT 106 107 108 108 CONECT 107 157 CONECT 108 109 110 CONECT 109 158 CONECT 110 111 112 112 CONECT 111 159 CONECT 112 160 END SMILES for HMDB0041119 (Camelliatannin H)OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)OC1C(OC2=O)C(O)OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC12 INCHI for HMDB0041119 (Camelliatannin H)InChI=1S/C68H48O44/c69-20-1-12(2-21(70)37(20)77)59(92)109-55-53-29(10-102-60(93)13-3-22(71)38(78)45(85)31(13)33-15(62(95)107-53)5-24(73)40(80)47(33)87)105-67(100)57(55)112-66(99)19-8-27(76)43(83)51(91)52(19)104-28-9-18-36(50(90)44(28)84)35-17(7-26(75)42(82)49(35)89)64(97)110-56-54-30(106-68(101)58(56)111-65(18)98)11-103-61(94)14-4-23(72)39(79)46(86)32(14)34-16(63(96)108-54)6-25(74)41(81)48(34)88/h1-9,29-30,53-58,67-91,100-101H,10-11H2 3D Structure for HMDB0041119 (Camelliatannin H) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C68H48O44 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1569.0823 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1568.151844904 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl 2-({7,8,9,12,13,20,28,29,30,33,34,35-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-5,7,9,11(16),12,14,26,28,30,32(37),33,35-dodecaen-14-yl}oxy)-3,4,5-trihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl 2-({7,8,9,12,13,20,28,29,30,33,34,35-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-5,7,9,11(16),12,14,26,28,30,32(37),33,35-dodecaen-14-yl}oxy)-3,4,5-trihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 148159-86-8 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)OC1C(OC2=O)C(O)OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC12 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C68H48O44/c69-20-1-12(2-21(70)37(20)77)59(92)109-55-53-29(10-102-60(93)13-3-22(71)38(78)45(85)31(13)33-15(62(95)107-53)5-24(73)40(80)47(33)87)105-67(100)57(55)112-66(99)19-8-27(76)43(83)51(91)52(19)104-28-9-18-36(50(90)44(28)84)35-17(7-26(75)42(82)49(35)89)64(97)110-56-54-30(106-68(101)58(56)111-65(18)98)11-103-61(94)14-4-23(72)39(79)46(86)32(14)34-16(63(96)108-54)6-25(74)41(81)48(34)88/h1-9,29-30,53-58,67-91,100-101H,10-11H2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZBMOTLSIXHTGAG-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 |
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Substituents |
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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 Collision Cross Sections
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 | FDB021001 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 131753033 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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