Showing NP-Card for Euphorbin B (NP0077586)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-28 22:43:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-28 22:43:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0077586 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Euphorbin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (2R,3S,4R,5S,6R)-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 2-{[(1S,7S,8R,26R,28S,29R,38R)-1,13,14,15,18,20,34,35,39,39-decahydroxy-2,5,10,23,30-pentaoxo-28-(3,4,5-trihydroxybenzoyloxy)-6,9,24,27,31,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]Tetraconta-3,11,13,15,17,19,21,32(37),33,35-decaen-19-yl]oxy}-3,4,5-trihydroxybenzoate 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. Euphorbin B is found in Acalypha hispida . Based on a literature review very few articles have been published on (2R,3S,4R,5S,6R)-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 2-{[(1S,7S,8R,26R,28S,29R,38R)-1,13,14,15,18,20,34,35,39,39-decahydroxy-2,5,10,23,30-pentaoxo-28-(3,4,5-trihydroxybenzoyloxy)-6,9,24,27,31,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]Tetraconta-3,11,13,15,17,19,21,32(37),33,35-decaen-19-yl]oxy}-3,4,5-trihydroxybenzoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0077586 (Euphorbin B)Mrv1652304292200432D 135149 0 0 1 0 999 V2000 0.0064 0.6045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1724 -0.2288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4189 -0.8904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1552 -0.4360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4612 0.3326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3484 0.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1356 -0.1564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6863 -0.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4404 -0.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8275 -1.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5401 -2.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 -3.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -2.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1670 -2.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9804 -2.0798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -1.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4056 -3.6265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2190 -3.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7451 -4.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4577 -4.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6443 -5.0354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9837 -5.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6964 -6.3064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8829 -6.4442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 -7.2176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1216 -7.8531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9350 -7.7153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2224 -6.9420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0358 -6.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5618 -7.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2745 -8.2131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3753 -7.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6626 -6.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4760 -6.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0021 -7.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7147 -7.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9013 -7.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2407 -8.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8155 -6.8886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7634 -5.6175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4611 -8.3509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5228 -9.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7093 -9.2364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6997 -9.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5131 -9.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0392 -10.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7518 -11.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9384 -11.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4123 -10.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6510 -11.9419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2778 -11.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8526 -10.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8342 -8.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3603 -9.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0993 -9.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0729 -10.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5989 -10.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3115 -11.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4981 -11.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9721 -10.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2595 -10.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1587 -11.0842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2108 -12.3553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8376 -12.0797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7822 -7.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4948 -8.1287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6814 -8.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1553 -7.6309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 -9.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9200 -9.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 -10.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8192 -10.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2932 -9.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5806 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4798 -10.0887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5319 -11.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6847 -11.2720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5585 -3.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8459 -3.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3198 -2.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5064 -2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4544 -1.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6072 -1.8043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6593 -3.0753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7788 -3.9021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -3.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3687 -3.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0609 -4.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2442 -4.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -4.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0429 -3.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0723 -2.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 -3.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5585 -1.9350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9364 -5.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5700 -5.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9428 -4.4215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 0.8540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3347 -1.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -1.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9824 -2.6353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8307 -1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5408 -1.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3959 -2.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -2.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5771 -2.7718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2483 -2.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 -1.5016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0513 -1.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -1.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4161 -0.8353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 -0.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3808 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 -1.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 -2.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7803 -3.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 -2.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7037 -3.2111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7465 -4.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2123 -3.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7907 -1.5149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3444 -2.9558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -3.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6032 1.1604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 1.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 2.2162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 2.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8222 2.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4317 2.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 3.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4688 3.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8592 3.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2921 4.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8645 4.1902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2180 2.5785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 10 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 22 1 6 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 23 28 1 0 0 0 0 28 29 1 1 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 32 37 1 0 0 0 0 36 38 1 0 0 0 0 35 39 1 0 0 0 0 34 40 1 0 0 0 0 27 41 1 6 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 44 49 1 0 0 0 0 48 50 1 0 0 0 0 47 51 1 0 0 0 0 46 52 1 0 0 0 0 26 53 1 1 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 56 61 1 0 0 0 0 60 62 1 0 0 0 0 59 63 1 0 0 0 0 58 64 1 0 0 0 0 25 65 1 1 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 69 74 1 0 0 0 0 73 75 1 0 0 0 0 72 76 1 0 0 0 0 71 77 1 0 0 0 0 19 78 1 0 0 0 0 78 79 2 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 18 81 1 0 0 0 0 81 82 1 0 0 0 0 80 83 1 0 0 0 0 79 84 1 0 0 0 0 12 85 1 0 0 0 0 11 86 1 0 0 0 0 86 87 2 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 86 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 2 0 0 0 0 92 94 1 0 0 0 0 3 94 1 6 0 0 0 89 95 1 0 0 0 0 88 96 1 0 0 0 0 87 97 1 0 0 0 0 5 98 1 6 0 0 0 1 98 1 0 0 0 0 4 99 1 1 0 0 0 99100 1 0 0 0 0 100101 2 0 0 0 0 100102 1 0 0 0 0 102103 2 0 0 0 0 103104 1 0 0 0 0 104105 2 0 0 0 0 104106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 108102 1 6 0 0 0 108109 1 0 0 0 0 109110 2 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 2112 1 1 0 0 0 112113 2 0 0 0 0 110114 1 0 0 0 0 114115 2 0 0 0 0 115116 1 0 0 0 0 116117 2 0 0 0 0 109117 1 0 0 0 0 117118 1 0 0 0 0 106118 1 0 0 0 0 116119 1 0 0 0 0 115120 1 0 0 0 0 107121 1 0 0 0 0 107122 1 0 0 0 0 106123 1 6 0 0 0 1124 1 6 0 0 0 124125 1 0 0 0 0 125126 2 0 0 0 0 125127 1 0 0 0 0 127128 2 0 0 0 0 128129 1 0 0 0 0 129130 2 0 0 0 0 130131 1 0 0 0 0 131132 2 0 0 0 0 127132 1 0 0 0 0 131133 1 0 0 0 0 130134 1 0 0 0 0 129135 1 0 0 0 0 M END 3D MOL for NP0077586 (Euphorbin B)RDKit 3D 193207 0 0 0 0 0 0 0 0999 V2000 -3.8154 -3.1138 5.8549 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7864 -2.2859 5.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8643 -1.8373 4.3522 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 -1.5229 3.5792 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9195 -0.8476 2.2377 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2869 -0.4064 2.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9981 -1.6803 2.5373 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7777 -2.4014 1.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8996 -2.7494 1.9815 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4314 -2.8071 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0025 -1.8764 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5625 -1.7522 -1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1618 -0.8211 -2.8132 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5559 -2.5281 -2.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0746 -2.4135 -3.7415 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0276 -1.9224 -4.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8990 -0.6074 -5.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9087 0.3284 -4.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9559 1.5082 -5.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9067 0.2131 -3.6107 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 1.2707 -3.3043 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3348 1.7765 -2.0404 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2249 2.4313 -1.4825 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7601 3.2132 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2932 3.9037 0.3475 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1056 4.6676 1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0523 4.7183 1.9732 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1795 5.3867 2.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9505 6.0796 3.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9704 6.7691 3.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 7.4720 5.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2447 6.7570 3.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2623 7.4502 4.0765 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4754 6.0729 2.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7463 6.0415 1.6929 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4331 5.3845 1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3166 3.3715 -2.5752 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8068 4.0609 -3.0514 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 5.4256 -3.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 6.1222 -2.5454 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1704 6.0902 -3.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2773 7.4541 -3.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4591 8.0893 -3.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5575 9.4739 -3.9816 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5463 7.3247 -4.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7466 7.9145 -4.7262 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4785 5.9491 -4.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5917 5.1968 -4.6824 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3042 5.3836 -3.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0366 2.5065 -3.5630 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3859 2.4317 -3.1471 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4073 2.5275 -4.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1276 2.6471 -5.2912 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8169 2.4887 -3.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8411 2.4434 -4.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1434 2.4496 -4.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1556 2.4074 -5.0868 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4771 2.4991 -2.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8001 2.5081 -2.3910 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4700 2.5400 -1.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 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-0.8353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 -0.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3808 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 -1.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 -2.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7803 -3.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 -2.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7037 -3.2111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7465 -4.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2123 -3.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7907 -1.5149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3444 -2.9558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -3.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6032 1.1604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 1.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 2.2162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 2.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8222 2.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4317 2.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 3.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4688 3.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8592 3.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2921 4.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8645 4.1902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2180 2.5785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 10 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 22 1 6 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 23 28 1 0 0 0 0 28 29 1 1 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 32 37 1 0 0 0 0 36 38 1 0 0 0 0 35 39 1 0 0 0 0 34 40 1 0 0 0 0 27 41 1 6 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 44 49 1 0 0 0 0 48 50 1 0 0 0 0 47 51 1 0 0 0 0 46 52 1 0 0 0 0 26 53 1 1 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 56 61 1 0 0 0 0 60 62 1 0 0 0 0 59 63 1 0 0 0 0 58 64 1 0 0 0 0 25 65 1 1 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 69 74 1 0 0 0 0 73 75 1 0 0 0 0 72 76 1 0 0 0 0 71 77 1 0 0 0 0 19 78 1 0 0 0 0 78 79 2 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 18 81 1 0 0 0 0 81 82 1 0 0 0 0 80 83 1 0 0 0 0 79 84 1 0 0 0 0 12 85 1 0 0 0 0 11 86 1 0 0 0 0 86 87 2 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 86 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 2 0 0 0 0 92 94 1 0 0 0 0 3 94 1 6 0 0 0 89 95 1 0 0 0 0 88 96 1 0 0 0 0 87 97 1 0 0 0 0 5 98 1 6 0 0 0 1 98 1 0 0 0 0 4 99 1 1 0 0 0 99100 1 0 0 0 0 100101 2 0 0 0 0 100102 1 0 0 0 0 102103 2 0 0 0 0 103104 1 0 0 0 0 104105 2 0 0 0 0 104106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 108102 1 6 0 0 0 108109 1 0 0 0 0 109110 2 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 2112 1 1 0 0 0 112113 2 0 0 0 0 110114 1 0 0 0 0 114115 2 0 0 0 0 115116 1 0 0 0 0 116117 2 0 0 0 0 109117 1 0 0 0 0 117118 1 0 0 0 0 106118 1 0 0 0 0 116119 1 0 0 0 0 115120 1 0 0 0 0 107121 1 0 0 0 0 107122 1 0 0 0 0 106123 1 6 0 0 0 1124 1 6 0 0 0 124125 1 0 0 0 0 125126 2 0 0 0 0 125127 1 0 0 0 0 127128 2 0 0 0 0 128129 1 0 0 0 0 129130 2 0 0 0 0 130131 1 0 0 0 0 131132 2 0 0 0 0 127132 1 0 0 0 0 131133 1 0 0 0 0 130134 1 0 0 0 0 129135 1 0 0 0 0 M END > <DATABASE_ID> NP0077586 > <DATABASE_NAME> NP-MRD > <SMILES> OC1=CC(=CC(O)=C1O)C(=O)OC[C@H]1O[C@H](OC(=O)C2=C(OC3=C(O)C4=C(C=C3O)C(=O)OC[C@H]3O[C@@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)[C@H]5[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C46)[C@@H]3OC(=O)C3=CC(=O)[C@@]4(O)OC6=C(O)C(O)=CC(OC5=O)=C6[C@H]3C4(O)O)C(O)=C(O)C(O)=C2)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 > <INCHI_IDENTIFIER> InChI=1S/C82H58O53/c83-27-1-18(2-28(84)50(27)98)69(109)122-16-43-64(128-70(110)19-3-29(85)51(99)30(86)4-19)67(131-71(111)20-5-31(87)52(100)32(88)6-20)68(132-72(112)21-7-33(89)53(101)34(90)8-21)80(126-43)134-77(117)26-13-38(94)56(104)60(108)61(26)127-62-40(96)12-23-46(59(62)107)45-24(11-37(93)55(103)58(45)106)75(115)130-66-48-78(118)124-41-15-39(95)57(105)65-47(41)49-25(14-44(97)82(121,135-65)81(49,119)120)76(116)129-63(66)42(17-123-74(23)114)125-79(48)133-73(113)22-9-35(91)54(102)36(92)10-22/h1-15,42-43,48-49,63-64,66-68,79-80,83-96,98-108,119-121H,16-17H2/t42-,43-,48+,49+,63-,64+,66-,67-,68+,79+,80-,82-/m1/s1 > <INCHI_KEY> LTEPLSTTZBVXQH-GKYSJUCXSA-N > <FORMULA> C82H58O53 > <MOLECULAR_WEIGHT> 1891.313 > <EXACT_MASS> 1890.184326728 > <JCHEM_ACCEPTOR_COUNT> 42 > <JCHEM_ATOM_COUNT> 193 > <JCHEM_AVERAGE_POLARIZABILITY> 0.0 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 28 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3S,4R,5S,6R)-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 2-{[(1S,7S,8R,26R,28S,29R,38R)-1,13,14,15,18,20,34,35,39,39-decahydroxy-2,5,10,23,30-pentaoxo-28-(3,4,5-trihydroxybenzoyloxy)-6,9,24,27,31,40-hexaoxaoctacyclo[34.3.1.0^{4,38}.0^{7,26}.0^{8,29}.0^{11,16}.0^{17,22}.0^{32,37}]tetraconta-3,11,13,15,17(22),18,20,32(37),33,35-decaen-19-yl]oxy}-3,4,5-trihydroxybenzoate > <ALOGPS_LOGP> 3.91 > <JCHEM_LOGP> 6.828522592333332 > <ALOGPS_LOGS> -3.02 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 15 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 6.5756975566227185 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.690110415587615 > <JCHEM_PKA_STRONGEST_BASIC> -5.912713295110984 > <JCHEM_POLAR_SURFACE_AREA> 883.4300000000007 > <JCHEM_REFRACTIVITY> 423.1081999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 21 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.80e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3S,4R,5S,6R)-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 2-{[(1S,7S,8R,26R,28S,29R,38R)-1,13,14,15,18,20,34,35,39,39-decahydroxy-2,5,10,23,30-pentaoxo-28-(3,4,5-trihydroxybenzoyloxy)-6,9,24,27,31,40-hexaoxaoctacyclo[34.3.1.0^{4,38}.0^{7,26}.0^{8,29}.0^{11,16}.0^{17,22}.0^{32,37}]tetraconta-3,11,13,15,17(22),18,20,32(37),33,35-decaen-19-yl]oxy}-3,4,5-trihydroxybenzoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0077586 (Euphorbin B)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 C UNK 0 0.012 1.128 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.322 -0.427 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.782 -1.662 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.156 -0.814 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.728 0.621 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 4.384 0.454 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 5.853 -0.292 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 6.881 -1.576 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 8.289 -0.952 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 7.145 -3.210 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 6.608 -4.654 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 7.590 -5.840 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 9.109 -5.583 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 9.645 -4.140 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 11.163 -3.882 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 8.663 -2.953 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 10.091 -6.769 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 11.609 -6.512 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 12.591 -7.699 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 12.054 -9.142 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 10.536 -9.399 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 13.036 -10.328 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 12.500 -11.772 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 10.981 -12.029 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 10.445 -13.473 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 11.427 -14.659 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 12.945 -14.402 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 13.482 -12.958 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 15.000 -12.701 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 15.982 -13.888 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 15.446 -15.331 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 17.500 -13.630 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 18.037 -12.187 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 19.555 -11.930 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 20.537 -13.116 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 20.001 -14.559 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 18.482 -14.817 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 20.983 -15.746 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 22.056 -12.859 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 20.092 -10.486 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 13.927 -15.588 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 14.042 -16.984 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 12.524 -17.241 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 14.373 -18.218 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 15.891 -17.961 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 16.873 -19.147 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 16.337 -20.591 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 14.818 -20.848 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 13.836 -19.662 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 14.282 -22.292 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 17.319 -21.777 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 18.391 -18.890 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 10.891 -16.103 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 11.872 -17.289 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 13.252 -17.973 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 11.336 -18.733 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 12.318 -19.919 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 11.782 -21.362 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 10.263 -21.620 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 9.281 -20.433 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 9.818 -18.990 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 7.763 -20.691 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 9.727 -23.063 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 12.763 -22.549 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 8.927 -13.730 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 8.390 -15.174 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 6.872 -15.431 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 5.890 -14.244 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 6.335 -16.874 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 7.317 -18.061 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 6.781 -19.504 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 5.263 -19.761 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 4.281 -18.575 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 4.817 -17.132 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 2.762 -18.832 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 4.726 -21.205 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 6.878 -21.041 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 14.109 -7.441 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 14.646 -5.998 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 13.664 -4.811 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 12.145 -5.069 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 12.048 -3.532 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 14.200 -3.368 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 16.164 -5.741 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 7.054 -7.284 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 5.338 -5.936 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 6.288 -7.148 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 5.714 -8.576 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 4.189 -8.793 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 3.239 -7.581 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 3.813 -6.153 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 2.002 -5.188 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 1.342 -6.580 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 1.042 -3.612 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 3.615 -10.222 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 6.664 -9.788 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 7.360 -8.253 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 1.501 1.594 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 2.492 -2.220 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 3.547 -3.387 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 3.701 -4.919 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 3.417 -2.001 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 4.743 -2.869 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 4.472 -4.451 0.000 0.00 0.00 C+0 HETATM 105 O UNK 0 5.699 -5.382 0.000 0.00 0.00 O+0 HETATM 106 C UNK 0 2.944 -5.174 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 2.330 -3.988 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 1.694 -2.803 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 -0.096 -3.500 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 -1.647 -2.842 0.000 0.00 0.00 C+0 HETATM 111 O UNK 0 -2.643 -1.559 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 -1.898 -0.159 0.000 0.00 0.00 C+0 HETATM 113 O UNK 0 -2.578 1.223 0.000 0.00 0.00 O+0 HETATM 114 C UNK 0 -2.933 -3.721 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 -2.845 -5.254 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 -1.457 -5.939 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 -0.098 -5.124 0.000 0.00 0.00 C+0 HETATM 118 O UNK 0 1.314 -5.994 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 -1.393 -7.478 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 -4.130 -6.103 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 3.343 -2.828 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 2.510 -5.518 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 3.159 -6.699 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 -1.126 2.166 0.000 0.00 0.00 O+0 HETATM 125 C UNK 0 -0.796 3.670 0.000 0.00 0.00 C+0 HETATM 126 O UNK 0 0.672 4.137 0.000 0.00 0.00 O+0 HETATM 127 C UNK 0 -1.934 4.708 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 -3.401 4.242 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 -4.539 5.280 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 -4.209 6.784 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 -2.742 7.250 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 -1.604 6.212 0.000 0.00 0.00 C+0 HETATM 133 O UNK 0 -2.412 8.755 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 -5.347 7.822 0.000 0.00 0.00 O+0 HETATM 135 O UNK 0 -6.007 4.813 0.000 0.00 0.00 O+0 CONECT 1 2 98 124 CONECT 2 1 3 112 CONECT 3 2 4 94 CONECT 4 3 5 99 CONECT 5 4 6 98 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 16 CONECT 11 10 12 86 CONECT 12 11 13 85 CONECT 13 12 14 17 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 10 CONECT 17 13 18 CONECT 18 17 19 81 CONECT 19 18 20 78 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 CONECT 23 22 24 28 CONECT 24 23 25 CONECT 25 24 26 65 CONECT 26 25 27 53 CONECT 27 26 28 41 CONECT 28 27 23 29 CONECT 29 28 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 37 CONECT 33 32 34 CONECT 34 33 35 40 CONECT 35 34 36 39 CONECT 36 35 37 38 CONECT 37 36 32 CONECT 38 36 CONECT 39 35 CONECT 40 34 CONECT 41 27 42 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 49 CONECT 45 44 46 CONECT 46 45 47 52 CONECT 47 46 48 51 CONECT 48 47 49 50 CONECT 49 48 44 CONECT 50 48 CONECT 51 47 CONECT 52 46 CONECT 53 26 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 61 CONECT 57 56 58 CONECT 58 57 59 64 CONECT 59 58 60 63 CONECT 60 59 61 62 CONECT 61 60 56 CONECT 62 60 CONECT 63 59 CONECT 64 58 CONECT 65 25 66 CONECT 66 65 67 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 74 CONECT 70 69 71 CONECT 71 70 72 77 CONECT 72 71 73 76 CONECT 73 72 74 75 CONECT 74 73 69 CONECT 75 73 CONECT 76 72 CONECT 77 71 CONECT 78 19 79 CONECT 79 78 80 84 CONECT 80 79 81 83 CONECT 81 80 18 82 CONECT 82 81 CONECT 83 80 CONECT 84 79 CONECT 85 12 CONECT 86 11 87 91 CONECT 87 86 88 97 CONECT 88 87 89 96 CONECT 89 88 90 95 CONECT 90 89 91 CONECT 91 90 86 92 CONECT 92 91 93 94 CONECT 93 92 CONECT 94 92 3 CONECT 95 89 CONECT 96 88 CONECT 97 87 CONECT 98 5 1 CONECT 99 4 100 CONECT 100 99 101 102 CONECT 101 100 CONECT 102 100 103 108 CONECT 103 102 104 CONECT 104 103 105 106 CONECT 105 104 CONECT 106 104 107 118 123 CONECT 107 106 108 121 122 CONECT 108 107 102 109 CONECT 109 108 110 117 CONECT 110 109 111 114 CONECT 111 110 112 CONECT 112 111 2 113 CONECT 113 112 CONECT 114 110 115 CONECT 115 114 116 120 CONECT 116 115 117 119 CONECT 117 116 109 118 CONECT 118 117 106 CONECT 119 116 CONECT 120 115 CONECT 121 107 CONECT 122 107 CONECT 123 106 CONECT 124 1 125 CONECT 125 124 126 127 CONECT 126 125 CONECT 127 125 128 132 CONECT 128 127 129 CONECT 129 128 130 135 CONECT 130 129 131 134 CONECT 131 130 132 133 CONECT 132 131 127 CONECT 133 131 CONECT 134 130 CONECT 135 129 MASTER 0 0 0 0 0 0 0 0 135 0 298 0 END SMILES for NP0077586 (Euphorbin B)OC1=CC(=CC(O)=C1O)C(=O)OC[C@H]1O[C@H](OC(=O)C2=C(OC3=C(O)C4=C(C=C3O)C(=O)OC[C@H]3O[C@@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)[C@H]5[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C46)[C@@H]3OC(=O)C3=CC(=O)[C@@]4(O)OC6=C(O)C(O)=CC(OC5=O)=C6[C@H]3C4(O)O)C(O)=C(O)C(O)=C2)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 INCHI for NP0077586 (Euphorbin B)InChI=1S/C82H58O53/c83-27-1-18(2-28(84)50(27)98)69(109)122-16-43-64(128-70(110)19-3-29(85)51(99)30(86)4-19)67(131-71(111)20-5-31(87)52(100)32(88)6-20)68(132-72(112)21-7-33(89)53(101)34(90)8-21)80(126-43)134-77(117)26-13-38(94)56(104)60(108)61(26)127-62-40(96)12-23-46(59(62)107)45-24(11-37(93)55(103)58(45)106)75(115)130-66-48-78(118)124-41-15-39(95)57(105)65-47(41)49-25(14-44(97)82(121,135-65)81(49,119)120)76(116)129-63(66)42(17-123-74(23)114)125-79(48)133-73(113)22-9-35(91)54(102)36(92)10-22/h1-15,42-43,48-49,63-64,66-68,79-80,83-96,98-108,119-121H,16-17H2/t42-,43-,48+,49+,63-,64+,66-,67-,68+,79+,80-,82-/m1/s1 3D Structure for NP0077586 (Euphorbin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C82H58O53 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1891.3130 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1890.18433 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3S,4R,5S,6R)-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 2-{[(1S,7S,8R,26R,28S,29R,38R)-1,13,14,15,18,20,34,35,39,39-decahydroxy-2,5,10,23,30-pentaoxo-28-(3,4,5-trihydroxybenzoyloxy)-6,9,24,27,31,40-hexaoxaoctacyclo[34.3.1.0^{4,38}.0^{7,26}.0^{8,29}.0^{11,16}.0^{17,22}.0^{32,37}]tetraconta-3,11,13,15,17(22),18,20,32(37),33,35-decaen-19-yl]oxy}-3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3S,4R,5S,6R)-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 2-{[(1S,7S,8R,26R,28S,29R,38R)-1,13,14,15,18,20,34,35,39,39-decahydroxy-2,5,10,23,30-pentaoxo-28-(3,4,5-trihydroxybenzoyloxy)-6,9,24,27,31,40-hexaoxaoctacyclo[34.3.1.0^{4,38}.0^{7,26}.0^{8,29}.0^{11,16}.0^{17,22}.0^{32,37}]tetraconta-3,11,13,15,17(22),18,20,32(37),33,35-decaen-19-yl]oxy}-3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | OC1=CC(=CC(O)=C1O)C(=O)OC[C@H]1O[C@H](OC(=O)C2=C(OC3=C(O)C4=C(C=C3O)C(=O)OC[C@H]3O[C@@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)[C@H]5[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C46)[C@@H]3OC(=O)C3=CC(=O)[C@@]4(O)OC6=C(O)C(O)=CC(OC5=O)=C6[C@H]3C4(O)O)C(O)=C(O)C(O)=C2)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C82H58O53/c83-27-1-18(2-28(84)50(27)98)69(109)122-16-43-64(128-70(110)19-3-29(85)51(99)30(86)4-19)67(131-71(111)20-5-31(87)52(100)32(88)6-20)68(132-72(112)21-7-33(89)53(101)34(90)8-21)80(126-43)134-77(117)26-13-38(94)56(104)60(108)61(26)127-62-40(96)12-23-46(59(62)107)45-24(11-37(93)55(103)58(45)106)75(115)130-66-48-78(118)124-41-15-39(95)57(105)65-47(41)49-25(14-44(97)82(121,135-65)81(49,119)120)76(116)129-63(66)42(17-123-74(23)114)125-79(48)133-73(113)22-9-35(91)54(102)36(92)10-22/h1-15,42-43,48-49,63-64,66-68,79-80,83-96,98-108,119-121H,16-17H2/t42-,43-,48+,49+,63-,64+,66-,67-,68+,79+,80-,82-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | LTEPLSTTZBVXQH-GKYSJUCXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 159449526 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |