Showing NP-Card for 3-(acetyloxy)-5-{[1,1',3,3',6,6',8,8'-octakis(acetyloxy)-9'-[3,5-bis(acetyloxy)phenoxy]-[2,2'-bioxanthren]-9-yl]oxy}phenyl acetate (NP0306841)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-09-10 23:34:44 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-09-10 23:34:45 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0306841 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3-(acetyloxy)-5-{[1,1',3,3',6,6',8,8'-octakis(acetyloxy)-9'-[3,5-bis(acetyloxy)phenoxy]-[2,2'-bioxanthren]-9-yl]oxy}phenyl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3-(Acetyloxy)-5-{[1,1',3,3',6,6',8,8'-octakis(acetyloxy)-9'-[3,5-bis(acetyloxy)phenoxy]-[2,2'-bioxanthrene]-9-yl]oxy}phenyl acetate 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. 3-(Acetyloxy)-5-{[1,1',3,3',6,6',8,8'-octakis(acetyloxy)-9'-[3,5-bis(acetyloxy)phenoxy]-[2,2'-bioxanthrene]-9-yl]oxy}phenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0306841 (3-(acetyloxy)-5-{[1,1',3,3',6,6',8,8'-octakis(acetyloxy)-9'-[3,5-bis(acetyloxy)phenoxy]-[2,2'-bioxanthren]-9-yl]oxy}phenyl acetate)Mrv1533004201506542D 90 97 0 0 0 0 999 V2000 -7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 31 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 37 42 2 0 0 0 0 29 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 15 44 1 0 0 0 0 27 44 2 0 0 0 0 36 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 48 50 1 0 0 0 0 46 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 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 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 55 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 61 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 72 74 1 0 0 0 0 70 75 2 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 76 81 2 0 0 0 0 68 81 1 0 0 0 0 66 82 2 0 0 0 0 54 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 52 84 1 0 0 0 0 84 85 2 0 0 0 0 45 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 87 89 1 0 0 0 0 13 90 2 0 0 0 0 5 90 1 0 0 0 0 M END 3D MOL for NP0306841 (3-(acetyloxy)-5-{[1,1',3,3',6,6',8,8'-octakis(acetyloxy)-9'-[3,5-bis(acetyloxy)phenoxy]-[2,2'-bioxanthren]-9-yl]oxy}phenyl acetate)RDKit 3D 136143 0 0 0 0 0 0 0 0999 V2000 3.7401 -1.9547 5.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7699 -1.9999 4.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8294 -1.3291 4.2807 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5753 -2.8692 3.1983 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5359 -2.9402 2.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5968 -3.8155 2.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5468 -3.8618 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6180 -4.7350 1.2842 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8249 -4.4283 1.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8964 -5.4645 1.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9664 -3.2914 2.3571 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3838 -3.0118 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3187 -2.1033 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2314 -1.2801 -1.0377 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2884 0.0914 -0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4647 0.7520 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6216 -0.0036 -0.4386 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4503 -0.1707 -1.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7004 -0.9715 -1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1574 0.3611 -2.6555 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4923 2.1246 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3206 2.8376 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2714 4.2300 -0.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9593 4.6486 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8634 6.0753 1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7470 3.7961 1.9332 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1518 2.1671 -0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1044 0.7948 -0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8952 0.1912 -1.2569 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7012 0.9394 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7965 2.3054 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6273 3.0317 -1.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 2.4407 -1.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6741 3.2721 -1.6769 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8895 4.2011 -2.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0683 5.0926 -2.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 4.2972 -3.5659 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3707 1.0820 -1.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8592 0.4148 -2.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 0.0888 -3.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3832 0.3800 -4.4867 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6276 1.4532 -5.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3133 1.6618 -6.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5894 2.1917 -5.0918 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 -0.6004 -3.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2014 -0.9429 -2.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8674 -0.5966 -1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 0.0802 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3291 0.4513 0.2362 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 1.5381 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4919 1.8950 2.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8155 2.1438 0.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7460 -0.9541 -0.3169 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9181 -1.6291 -0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7709 -1.9716 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4312 -1.6248 1.7646 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8055 -0.3984 2.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5224 -0.0924 3.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8762 1.1134 4.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6033 1.4573 5.4887 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5796 1.0810 6.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3974 1.3974 7.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6385 0.4754 6.1125 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5392 2.0207 3.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8467 1.7590 2.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5145 2.7314 1.2667 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8474 3.6590 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6464 4.6678 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5964 3.6511 0.4996 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4650 0.5331 1.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9442 -2.6484 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7639 -2.9650 1.2969 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5818 -4.2009 1.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4032 -4.6321 3.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6928 -4.9907 1.5030 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2542 -2.9826 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4269 -2.6570 -2.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6999 -2.9721 -3.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4343 -2.1554 -4.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7254 -2.4971 -5.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8704 -1.0744 -3.8061 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2424 -1.9721 -1.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3819 -1.6254 -2.8925 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5096 0.3121 -1.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5358 -1.0574 -1.8606 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9376 -1.7026 -3.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9301 -3.1934 -3.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3137 -1.0025 -3.9845 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9881 2.9397 -0.8586 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4069 -2.0931 1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9760 -2.7782 6.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7997 -1.0212 5.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 -2.0384 4.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6720 -4.4597 3.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3339 -5.5074 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5469 -6.4569 2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7112 -5.0766 2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0913 -2.9952 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4347 -0.6651 -2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0808 -0.8791 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4472 -2.0476 -1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4103 2.6011 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 6.2429 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7696 6.3883 1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7509 6.7439 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 4.0982 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2715 5.2358 -3.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9032 6.0877 -2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9794 4.5891 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6403 2.6937 -6.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1569 1.3313 -7.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2227 1.0376 -6.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6133 -0.8737 -4.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8121 1.0734 2.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 2.8666 2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3805 1.8876 2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0026 -0.8261 4.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5397 0.4886 8.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4292 1.8730 8.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2429 2.0906 8.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8233 2.9687 3.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3045 5.2496 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9781 5.3112 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3171 4.1458 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6836 0.2887 0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5372 -5.7537 3.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4169 -4.1995 2.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8841 -4.3233 4.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1644 -3.5081 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9795 -2.0972 -6.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6957 -2.0006 -5.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7763 -3.5999 -5.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8737 -3.6508 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1265 -3.5551 -3.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -3.4886 -3.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5639 -1.3926 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 62 61 1 0 61 63 2 0 61 60 1 0 60 59 1 0 59 58 2 0 58 57 1 0 57 56 1 0 56 55 1 0 55 54 2 0 54 53 1 0 53 47 1 0 47 48 2 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 2 0 48 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 2 0 40 45 1 0 45 46 2 0 46 83 1 0 83 82 1 0 82 77 2 0 77 78 1 0 78 79 1 0 79 80 1 0 79 81 2 0 77 76 1 0 76 71 2 0 71 72 1 0 72 73 1 0 73 74 1 0 73 75 2 0 39 38 1 0 38 33 2 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 2 0 33 32 1 0 32 31 2 0 31 89 1 0 89 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 84 2 0 84 85 1 0 85 86 1 0 86 87 1 0 86 88 2 0 28 15 1 0 15 14 1 0 14 13 1 0 13 90 2 0 90 5 1 0 5 4 1 0 4 2 1 0 2 1 1 0 2 3 2 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 7 12 2 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 2 0 16 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 2 0 57 70 2 0 70 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 67 69 2 0 65 64 2 0 64 59 1 0 71 55 1 0 84 38 1 0 12 13 1 0 82 54 1 0 30 31 1 0 46 47 1 0 22 27 1 0 62118 1 0 62119 1 0 62120 1 0 58117 1 0 51114 1 0 51115 1 0 51116 1 0 43110 1 0 43111 1 0 43112 1 0 45113 1 0 80130 1 0 80131 1 0 80132 1 0 76129 1 0 74126 1 0 74127 1 0 74128 1 0 36107 1 0 36108 1 0 36109 1 0 32106 1 0 87133 1 0 87134 1 0 87135 1 0 90136 1 0 1 91 1 0 1 92 1 0 1 93 1 0 6 94 1 0 10 95 1 0 10 96 1 0 10 97 1 0 12 98 1 0 19 99 1 0 19100 1 0 19101 1 0 21102 1 0 25103 1 0 25104 1 0 25105 1 0 70125 1 0 68122 1 0 68123 1 0 68124 1 0 64121 1 0 M END 3D SDF for NP0306841 (3-(acetyloxy)-5-{[1,1',3,3',6,6',8,8'-octakis(acetyloxy)-9'-[3,5-bis(acetyloxy)phenoxy]-[2,2'-bioxanthren]-9-yl]oxy}phenyl acetate)Mrv1533004201506542D 90 97 0 0 0 0 999 V2000 -7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 31 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 37 42 2 0 0 0 0 29 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 15 44 1 0 0 0 0 27 44 2 0 0 0 0 36 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 48 50 1 0 0 0 0 46 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 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 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 55 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 61 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 72 74 1 0 0 0 0 70 75 2 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 76 81 2 0 0 0 0 68 81 1 0 0 0 0 66 82 2 0 0 0 0 54 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 52 84 1 0 0 0 0 84 85 2 0 0 0 0 45 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 87 89 1 0 0 0 0 13 90 2 0 0 0 0 5 90 1 0 0 0 0 M END > <DATABASE_ID> NP0306841 > <DATABASE_NAME> NP-MRD > <SMILES> CC(=O)OC1=CC(OC2=C3OC4=C(OC(C)=O)C(=C(OC(C)=O)C=C4OC3=C(OC(C)=O)C=C2OC(C)=O)C2=C(OC(C)=O)C=C3OC4=C(OC3=C2OC(C)=O)C(OC2=CC(OC(C)=O)=CC(OC(C)=O)=C2)=C(OC(C)=O)C=C4OC(C)=O)=CC(OC(C)=O)=C1 > <INCHI_IDENTIFIER> InChI=1S/C60H46O30/c1-23(61)73-35-13-36(74-24(2)62)16-39(15-35)85-53-43(79-29(7)67)21-45(81-31(9)69)55-59(53)89-51-47(87-55)19-41(77-27(5)65)49(57(51)83-33(11)71)50-42(78-28(6)66)20-48-52(58(50)84-34(12)72)90-60-54(44(80-30(8)68)22-46(56(60)88-48)82-32(10)70)86-40-17-37(75-25(3)63)14-38(18-40)76-26(4)64/h13-22H,1-12H3 > <INCHI_KEY> NLKLGZXPJKRHNT-UHFFFAOYSA-N > <FORMULA> C60H46O30 > <MOLECULAR_WEIGHT> 1246.998 > <EXACT_MASS> 1246.207390081 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 136 > <JCHEM_AVERAGE_POLARIZABILITY> 121.40563171471281 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-(acetyloxy)-5-{[2,4,7,9-tetrakis(acetyloxy)-8-[1,3,6,8-tetrakis(acetyloxy)-9-[3,5-bis(acetyloxy)phenoxy]oxanthren-2-yl]oxanthren-1-yl]oxy}phenyl acetate > <ALOGPS_LOGP> 5.01 > <JCHEM_LOGP> 3.9628343359999993 > <ALOGPS_LOGS> -5.90 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -3.0640159229660524 > <JCHEM_POLAR_SURFACE_AREA> 370.98 > <JCHEM_REFRACTIVITY> 290.11179999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 28 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.57e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-(acetyloxy)-5-{[2,4,7,9-tetrakis(acetyloxy)-8-[1,3,6,8-tetrakis(acetyloxy)-9-[3,5-bis(acetyloxy)phenoxy]oxanthren-2-yl]oxanthren-1-yl]oxy}phenyl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0306841 (3-(acetyloxy)-5-{[1,1',3,3',6,6',8,8'-octakis(acetyloxy)-9'-[3,5-bis(acetyloxy)phenoxy]-[2,2'-bioxanthren]-9-yl]oxy}phenyl acetate)PDB for NP0306841 (3-(acetyloxy)-5-{[1,1',3,3',6,6',8,8'-octakis(acetyloxy)-9'-[3,5-bis(acetyloxy)phenoxy]-[2,2'-bioxanthren]-9-yl]oxy}phenyl acetate)HEADER PROTEIN 20-APR-15 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-APR-15 0 HETATM 1 C UNK 0 -13.337 -3.080 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -12.003 -2.310 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 -12.003 -0.770 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 -10.669 -3.080 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 -9.336 -2.310 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -9.336 -0.770 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -8.002 1.540 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -9.336 2.310 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 -10.669 1.540 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 -9.336 3.850 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -5.335 -3.080 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 -9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -10.669 -4.620 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -9.336 -6.930 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 -6.668 -10.010 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -8.002 -9.240 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -6.668 -11.550 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -2.667 -7.700 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 0.000 -7.700 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 2.667 -7.700 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 1.334 -10.010 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 0.000 -4.620 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 0.000 -3.080 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.334 -0.770 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 1.334 -2.310 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 6.668 -2.310 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 9.336 -2.310 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 10.669 0.000 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 10.669 1.540 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 12.003 -0.770 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 10.669 -3.080 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 12.003 -5.390 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 13.337 -4.620 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 14.670 -5.390 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 13.337 -3.080 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 13.337 -7.700 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 14.670 -6.930 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 16.004 -7.700 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 16.004 -9.240 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 17.338 -6.930 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 13.337 -9.240 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 12.003 -10.010 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 12.003 -11.550 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 13.337 -12.320 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 14.670 -11.550 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 13.337 -13.860 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 4.001 -6.930 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 -8.002 -3.080 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 90 CONECT 6 5 7 CONECT 7 6 8 12 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 CONECT 12 7 13 CONECT 13 12 14 90 CONECT 14 13 15 CONECT 15 14 16 44 CONECT 16 15 17 21 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 CONECT 21 16 22 CONECT 22 21 23 27 CONECT 23 22 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 CONECT 27 22 28 44 CONECT 28 27 29 CONECT 29 28 30 42 CONECT 30 29 31 CONECT 31 30 32 36 CONECT 32 31 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 CONECT 36 31 37 45 CONECT 37 36 38 42 CONECT 38 37 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 CONECT 42 37 29 43 CONECT 43 42 44 CONECT 44 43 15 27 CONECT 45 36 46 85 CONECT 46 45 47 51 CONECT 47 46 48 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 CONECT 51 46 52 CONECT 52 51 53 84 CONECT 53 52 54 CONECT 54 53 55 82 CONECT 55 54 56 60 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 CONECT 60 55 61 CONECT 61 60 62 66 CONECT 62 61 63 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 CONECT 66 61 67 82 CONECT 67 66 68 CONECT 68 67 69 81 CONECT 69 68 70 CONECT 70 69 71 75 CONECT 71 70 72 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 CONECT 75 70 76 CONECT 76 75 77 81 CONECT 77 76 78 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 CONECT 81 76 68 CONECT 82 66 54 83 CONECT 83 82 84 CONECT 84 83 52 85 CONECT 85 84 45 86 CONECT 86 85 87 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 CONECT 90 13 5 MASTER 0 0 0 0 0 0 0 0 90 0 194 0 END 3D PDB for NP0306841 (3-(acetyloxy)-5-{[1,1',3,3',6,6',8,8'-octakis(acetyloxy)-9'-[3,5-bis(acetyloxy)phenoxy]-[2,2'-bioxanthren]-9-yl]oxy}phenyl acetate)SMILES for NP0306841 (3-(acetyloxy)-5-{[1,1',3,3',6,6',8,8'-octakis(acetyloxy)-9'-[3,5-bis(acetyloxy)phenoxy]-[2,2'-bioxanthren]-9-yl]oxy}phenyl acetate)CC(=O)OC1=CC(OC2=C3OC4=C(OC(C)=O)C(=C(OC(C)=O)C=C4OC3=C(OC(C)=O)C=C2OC(C)=O)C2=C(OC(C)=O)C=C3OC4=C(OC3=C2OC(C)=O)C(OC2=CC(OC(C)=O)=CC(OC(C)=O)=C2)=C(OC(C)=O)C=C4OC(C)=O)=CC(OC(C)=O)=C1 INCHI for NP0306841 (3-(acetyloxy)-5-{[1,1',3,3',6,6',8,8'-octakis(acetyloxy)-9'-[3,5-bis(acetyloxy)phenoxy]-[2,2'-bioxanthren]-9-yl]oxy}phenyl acetate)InChI=1S/C60H46O30/c1-23(61)73-35-13-36(74-24(2)62)16-39(15-35)85-53-43(79-29(7)67)21-45(81-31(9)69)55-59(53)89-51-47(87-55)19-41(77-27(5)65)49(57(51)83-33(11)71)50-42(78-28(6)66)20-48-52(58(50)84-34(12)72)90-60-54(44(80-30(8)68)22-46(56(60)88-48)82-32(10)70)86-40-17-37(75-25(3)63)14-38(18-40)76-26(4)64/h13-22H,1-12H3 Structure for NP0306841 (3-(acetyloxy)-5-{[1,1',3,3',6,6',8,8'-octakis(acetyloxy)-9'-[3,5-bis(acetyloxy)phenoxy]-[2,2'-bioxanthren]-9-yl]oxy}phenyl acetate)3D Structure for NP0306841 (3-(acetyloxy)-5-{[1,1',3,3',6,6',8,8'-octakis(acetyloxy)-9'-[3,5-bis(acetyloxy)phenoxy]-[2,2'-bioxanthren]-9-yl]oxy}phenyl acetate) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C60H46O30 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1246.9980 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1246.20739 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-(acetyloxy)-5-{[2,4,7,9-tetrakis(acetyloxy)-8-[1,3,6,8-tetrakis(acetyloxy)-9-[3,5-bis(acetyloxy)phenoxy]oxanthren-2-yl]oxanthren-1-yl]oxy}phenyl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-(acetyloxy)-5-{[2,4,7,9-tetrakis(acetyloxy)-8-[1,3,6,8-tetrakis(acetyloxy)-9-[3,5-bis(acetyloxy)phenoxy]oxanthren-2-yl]oxanthren-1-yl]oxy}phenyl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(=O)OC1=CC(OC2=C3OC4=C(OC(C)=O)C(=C(OC(C)=O)C=C4OC3=C(OC(C)=O)C=C2OC(C)=O)C2=C(OC(C)=O)C=C3OC4=C(OC3=C2OC(C)=O)C(OC2=CC(OC(C)=O)=CC(OC(C)=O)=C2)=C(OC(C)=O)C=C4OC(C)=O)=CC(OC(C)=O)=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C60H46O30/c1-23(61)73-35-13-36(74-24(2)62)16-39(15-35)85-53-43(79-29(7)67)21-45(81-31(9)69)55-59(53)89-51-47(87-55)19-41(77-27(5)65)49(57(51)83-33(11)71)50-42(78-28(6)66)20-48-52(58(50)84-34(12)72)90-60-54(44(80-30(8)68)22-46(56(60)88-48)82-32(10)70)86-40-17-37(75-25(3)63)14-38(18-40)76-26(4)64/h13-22H,1-12H3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NLKLGZXPJKRHNT-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 16162228 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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