Showing NP-Card for Gemin A (NP0051675)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-27 22:57:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-27 22:57:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0051675 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Gemin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]Nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 2-[5-({[(11R,13R,14R,15S,16R)-3,4,5,20,21,22-hexahydroxy-8,18-dioxo-14,15-bis(3,4,5-trihydroxybenzoyloxy)-9,12,17-trioxatetracyclo[17.3.1.0²,⁷.0¹¹,¹⁶]Tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-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. Gemin A is found in Geum japonicum . Based on a literature review a significant number of articles have been published on (1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]Nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 2-[5-({[(11R,13R,14R,15S,16R)-3,4,5,20,21,22-hexahydroxy-8,18-dioxo-14,15-bis(3,4,5-trihydroxybenzoyloxy)-9,12,17-trioxatetracyclo[17.3.1.0²,⁷.0¹¹,¹⁶]Tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0051675 (Gemin A)Mrv1652304282200572D 134148 0 0 1 0 999 V2000 2.6556 -3.9052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8357 -3.9962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3468 -3.3317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6780 -2.5760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4979 -2.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9868 -3.1495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6738 -2.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4987 -2.6802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1996 -3.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8147 -2.5657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5538 -3.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3149 -3.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9712 -4.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8663 -4.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1053 -5.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 -4.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9184 -5.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5242 -5.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 -6.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5541 -6.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 -6.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1305 -5.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3354 -5.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9001 -6.0358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 -4.7199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3720 -7.7245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9478 -7.2353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1852 -6.3643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0004 -5.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5226 -5.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7323 -3.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 -1.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5202 -1.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3402 -1.0648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0314 -0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 0.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8737 0.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0537 0.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2774 0.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 -0.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 -0.0088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 1.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 1.6846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1825 0.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5136 1.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3336 1.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6647 1.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1758 2.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3559 2.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0248 1.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 3.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 3.1048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1982 3.9515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 4.6161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0404 5.3717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4825 5.6932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7316 5.9452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4005 5.1896 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8894 4.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4194 5.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 5.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5772 6.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2428 6.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 7.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7349 7.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 8.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0437 8.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3748 7.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8860 7.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1948 7.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5325 9.1771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 9.3592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0851 8.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 8.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2362 8.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 8.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3939 7.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8136 6.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3596 6.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5516 6.0363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5739 7.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2018 8.3723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5673 9.6324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0726 9.4502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8827 6.7919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7027 6.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1915 6.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0338 7.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 8.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8761 9.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6960 9.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1849 8.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8538 7.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0048 8.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0272 9.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3872 9.7234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 5.4628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3492 4.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 4.0426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1692 4.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5003 5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3203 5.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8091 5.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4780 4.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6580 4.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9668 3.6512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6291 5.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6514 6.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4846 2.0488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8224 0.5376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5269 -3.4227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2649 -3.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 -4.9121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6242 -4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1130 -3.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 -3.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 -4.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 -5.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9553 -5.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4665 -5.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -5.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 -6.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5112 -7.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3088 -7.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 -6.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6176 -6.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6399 -7.8655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -7.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 -4.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 -4.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5046 -4.7519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1064 -5.8718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0841 -4.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 -3.0313 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 6 5 1 6 0 0 0 1 6 1 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 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 1 25 1 1 0 0 0 20 26 1 0 0 0 0 19 27 1 0 0 0 0 18 28 1 0 0 0 0 15 29 1 0 0 0 0 14 30 1 0 0 0 0 13 31 1 0 0 0 0 4 32 1 6 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 35 40 1 0 0 0 0 39 41 1 0 0 0 0 38 42 1 0 0 0 0 37 43 1 0 0 0 0 36 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 45 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 54 53 1 1 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 6 0 0 0 54 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 64 69 1 0 0 0 0 68 70 1 0 0 0 0 67 71 1 0 0 0 0 66 72 1 0 0 0 0 65 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 2 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 57 80 1 1 0 0 0 77 81 2 0 0 0 0 73 81 1 0 0 0 0 76 82 1 0 0 0 0 75 83 1 0 0 0 0 74 84 1 0 0 0 0 56 85 1 6 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 86 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 91 92 1 0 0 0 0 92 93 2 0 0 0 0 88 93 1 0 0 0 0 92 94 1 0 0 0 0 91 95 1 0 0 0 0 90 96 1 0 0 0 0 55 97 1 1 0 0 0 97 98 1 0 0 0 0 98 99 2 0 0 0 0 98100 1 0 0 0 0 100101 2 0 0 0 0 101102 1 0 0 0 0 102103 2 0 0 0 0 103104 1 0 0 0 0 104105 2 0 0 0 0 100105 1 0 0 0 0 104106 1 0 0 0 0 103107 1 0 0 0 0 102108 1 0 0 0 0 47109 1 0 0 0 0 46110 1 0 0 0 0 3111 1 1 0 0 0 111112 1 0 0 0 0 112113 2 0 0 0 0 112114 1 0 0 0 0 114115 2 0 0 0 0 115116 1 0 0 0 0 116117 2 0 0 0 0 117118 1 0 0 0 0 118119 2 0 0 0 0 114119 1 0 0 0 0 119120 1 0 0 0 0 120121 2 0 0 0 0 121122 1 0 0 0 0 122123 2 0 0 0 0 123124 1 0 0 0 0 124125 2 0 0 0 0 120125 1 0 0 0 0 125126 1 0 0 0 0 124127 1 0 0 0 0 123128 1 0 0 0 0 121129 1 0 0 0 0 129130 2 0 0 0 0 129131 1 0 0 0 0 2131 1 6 0 0 0 118132 1 0 0 0 0 117133 1 0 0 0 0 116134 1 0 0 0 0 M END 3D MOL for NP0051675 (Gemin A)RDKit 3D 190204 0 0 0 0 0 0 0 0999 V2000 6.8567 2.7352 0.8112 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8596 2.2600 1.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9765 0.8838 1.4434 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9900 0.0358 0.8898 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6483 -0.7930 -0.2887 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2761 0.2567 -0.9668 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6279 0.4479 -1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2431 1.3080 -0.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2851 -0.3181 -2.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9935 -1.6001 -2.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3983 -1.9900 -4.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1122 -1.1521 -4.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5490 -1.4175 -6.1974 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4040 0.1334 -4.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1149 1.0373 -5.3202 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9857 0.5421 -3.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2967 1.8629 -2.8450 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8984 -3.1852 -4.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5050 -3.4535 -4.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1516 -4.5456 -5.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1164 -5.3470 -6.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7228 -6.4324 -7.0956 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4822 -5.0771 -6.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4234 -5.9028 -6.7837 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8531 -3.9941 -5.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1886 -3.7138 -5.2391 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4399 -2.6118 -4.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4988 -2.3049 -5.3187 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2625 -2.0844 -3.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9008 -2.5871 -1.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5600 -1.5629 -0.9198 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9667 -2.3901 0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3319 -1.6799 1.0479 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4464 -0.7379 0.4244 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1930 -0.5250 0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8722 -1.1727 1.9534 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2447 0.3941 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4288 0.8518 -1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4758 1.6841 -1.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6758 2.1363 -2.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 2.0384 -0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 2.8708 -1.5079 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1178 1.6202 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9436 1.8998 1.1828 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3744 3.0140 1.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6112 2.9466 2.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5659 1.8699 2.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4830 1.7925 3.2132 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7155 0.8999 1.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7538 -0.1111 1.4322 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3406 -1.2876 1.0172 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0676 -2.1462 0.3666 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7859 -2.2903 -1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7705 -3.0984 -1.5992 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4445 -4.2160 -1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9384 -5.2858 -1.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6804 -4.6237 -2.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3885 -5.6727 -3.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3232 -6.3060 -4.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9862 -7.3316 -4.9697 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6183 -5.8792 -3.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6207 -6.4858 -4.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9493 -4.8807 -3.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2904 -4.5612 -2.9950 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9665 -4.2123 -2.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5776 -3.1838 -1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4854 -3.0701 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4008 -2.2071 0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3550 -1.4731 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2218 -0.6483 0.7294 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4392 -1.5676 -1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3857 -0.8459 -2.0649 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5607 -2.4060 -2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6570 -2.4662 -3.4202 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4605 -3.5659 0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8309 -4.3579 1.8041 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0867 -3.2448 0.8743 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5721 -2.0430 0.3618 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0701 -0.7583 0.8579 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1586 -0.2508 0.0694 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1708 0.4752 -1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2283 -0.1702 -2.2326 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1331 1.9452 -1.1930 C 0 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 4.0426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1692 4.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5003 5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3203 5.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8091 5.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4780 4.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6580 4.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9668 3.6512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6291 5.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6514 6.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4846 2.0488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8224 0.5376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5269 -3.4227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2649 -3.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 -4.9121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6242 -4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1130 -3.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 -3.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 -4.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 -5.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9553 -5.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4665 -5.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -5.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 -6.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5112 -7.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3088 -7.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 -6.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6176 -6.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6399 -7.8655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -7.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 -4.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 -4.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5046 -4.7519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1064 -5.8718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0841 -4.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 -3.0313 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 6 5 1 6 0 0 0 1 6 1 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 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 1 25 1 1 0 0 0 20 26 1 0 0 0 0 19 27 1 0 0 0 0 18 28 1 0 0 0 0 15 29 1 0 0 0 0 14 30 1 0 0 0 0 13 31 1 0 0 0 0 4 32 1 6 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 35 40 1 0 0 0 0 39 41 1 0 0 0 0 38 42 1 0 0 0 0 37 43 1 0 0 0 0 36 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 45 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 54 53 1 1 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 6 0 0 0 54 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 64 69 1 0 0 0 0 68 70 1 0 0 0 0 67 71 1 0 0 0 0 66 72 1 0 0 0 0 65 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 2 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 57 80 1 1 0 0 0 77 81 2 0 0 0 0 73 81 1 0 0 0 0 76 82 1 0 0 0 0 75 83 1 0 0 0 0 74 84 1 0 0 0 0 56 85 1 6 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 86 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 91 92 1 0 0 0 0 92 93 2 0 0 0 0 88 93 1 0 0 0 0 92 94 1 0 0 0 0 91 95 1 0 0 0 0 90 96 1 0 0 0 0 55 97 1 1 0 0 0 97 98 1 0 0 0 0 98 99 2 0 0 0 0 98100 1 0 0 0 0 100101 2 0 0 0 0 101102 1 0 0 0 0 102103 2 0 0 0 0 103104 1 0 0 0 0 104105 2 0 0 0 0 100105 1 0 0 0 0 104106 1 0 0 0 0 103107 1 0 0 0 0 102108 1 0 0 0 0 47109 1 0 0 0 0 46110 1 0 0 0 0 3111 1 1 0 0 0 111112 1 0 0 0 0 112113 2 0 0 0 0 112114 1 0 0 0 0 114115 2 0 0 0 0 115116 1 0 0 0 0 116117 2 0 0 0 0 117118 1 0 0 0 0 118119 2 0 0 0 0 114119 1 0 0 0 0 119120 1 0 0 0 0 120121 2 0 0 0 0 121122 1 0 0 0 0 122123 2 0 0 0 0 123124 1 0 0 0 0 124125 2 0 0 0 0 120125 1 0 0 0 0 125126 1 0 0 0 0 124127 1 0 0 0 0 123128 1 0 0 0 0 121129 1 0 0 0 0 129130 2 0 0 0 0 129131 1 0 0 0 0 2131 1 6 0 0 0 118132 1 0 0 0 0 117133 1 0 0 0 0 116134 1 0 0 0 0 M END > <DATABASE_ID> NP0051675 > <DATABASE_NAME> NP-MRD > <SMILES> OC1=CC(=CC(O)=C1O)C(=O)O[C@H]1[C@@H](OC(=O)C2=CC(OC3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]3O[C@@H]4COC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]4[C@@H]4OC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(O)C(O)=C(O)C=C5C(=O)O[C@@H]34)=C(O)C(O)=C2)O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C(=C3)C(=O)O[C@H]2[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 > <INCHI_IDENTIFIER> InChI=1S/C82H56O52/c83-27-1-16(2-28(84)48(27)96)71(112)129-67-65-39(14-122-74(115)20-8-32(88)51(99)57(105)41(20)19-7-25(79(120)128-65)47(95)62(110)46(19)94)125-81(69(67)131-72(113)17-3-29(85)49(97)30(86)4-17)133-73(114)18-5-31(87)50(98)38(6-18)124-64-26(13-37(93)56(104)63(64)111)80(121)134-82-70-68(130-77(118)23-11-35(91)54(102)60(108)44(23)45-24(78(119)132-70)12-36(92)55(103)61(45)109)66-40(126-82)15-123-75(116)21-9-33(89)52(100)58(106)42(21)43-22(76(117)127-66)10-34(90)53(101)59(43)107/h1-13,39-40,65-70,81-111H,14-15H2/t39-,40-,65-,66-,67+,68+,69-,70-,81-,82+/m1/s1 > <INCHI_KEY> JXIJYPYNRSKQME-UUUNESOFSA-N > <FORMULA> C82H56O52 > <MOLECULAR_WEIGHT> 1873.298 > <EXACT_MASS> 1872.173762043 > <JCHEM_ACCEPTOR_COUNT> 41 > <JCHEM_ATOM_COUNT> 190 > <JCHEM_AVERAGE_POLARIZABILITY> 163.31961277316412 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 29 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 2-[5-({[(11R,13R,14R,15S,16R)-3,4,5,20,21,22-hexahydroxy-8,18-dioxo-14,15-bis(3,4,5-trihydroxybenzoyloxy)-9,12,17-trioxatetracyclo[17.3.1.0^{2,7}.0^{11,16}]tricosa-1(22),2(7),3,5,19(23),20-hexaen-13-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate > <ALOGPS_LOGP> 4.19 > <JCHEM_LOGP> 8.283505727333333 > <ALOGPS_LOGS> -2.99 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 15 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 7.274826412703225 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.903062161632697 > <JCHEM_PKA_STRONGEST_BASIC> -4.346051767361616 > <JCHEM_POLAR_SURFACE_AREA> 877.3600000000006 > <JCHEM_REFRACTIVITY> 424.9302999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 14 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.94e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 2-[5-({[(11R,13R,14R,15S,16R)-3,4,5,20,21,22-hexahydroxy-8,18-dioxo-14,15-bis(3,4,5-trihydroxybenzoyloxy)-9,12,17-trioxatetracyclo[17.3.1.0^{2,7}.0^{11,16}]tricosa-1(22),2(7),3,5,19(23),20-hexaen-13-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0051675 (Gemin A)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 4.957 -7.290 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 3.427 -7.460 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 2.514 -6.219 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 3.132 -4.809 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 4.663 -4.639 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 5.575 -5.879 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 6.858 -5.027 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 8.398 -5.003 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 9.706 -5.816 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 10.854 -4.789 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 10.367 -7.206 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 11.788 -6.612 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 13.013 -7.545 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 12.817 -9.073 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 11.396 -9.667 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 10.171 -8.734 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 9.181 -9.913 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 10.312 -10.959 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 9.972 -12.461 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 8.501 -12.917 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 7.370 -11.872 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 7.710 -10.370 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 6.226 -9.959 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 5.414 -11.267 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 5.200 -8.810 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 8.161 -14.419 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 11.103 -13.506 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 11.546 -11.880 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 11.201 -11.195 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 14.042 -10.006 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 14.434 -6.951 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 2.220 -3.568 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 2.838 -2.158 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 4.368 -1.988 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 1.925 -0.917 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 2.543 0.494 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 1.631 1.734 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 0.100 1.564 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.518 0.154 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 0.395 -1.087 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -2.048 -0.016 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -0.812 2.805 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 2.249 3.145 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 4.074 0.664 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 4.692 2.074 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 6.223 2.244 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 6.841 3.655 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 5.928 4.895 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 4.398 4.725 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 3.780 3.315 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 3.485 5.966 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 1.955 5.796 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 4.103 7.376 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 3.191 8.617 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 3.809 10.027 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 2.767 10.627 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 1.366 11.098 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 0.748 9.687 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 1.660 8.447 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -0.783 9.517 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -1.695 10.758 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -1.077 12.168 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 0.453 12.338 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -1.990 13.409 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.372 14.819 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.284 16.060 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.815 15.890 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -4.433 14.479 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.520 13.239 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 -5.964 14.309 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 -4.727 17.131 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 -1.666 17.470 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 0.159 14.989 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 0.777 16.400 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 2.308 16.570 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 3.220 15.329 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 2.602 13.919 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 3.385 12.038 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 4.405 12.977 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 2.896 11.268 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 1.071 13.749 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 4.110 15.628 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 2.926 17.980 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 -0.136 17.640 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 3.514 12.678 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 5.045 12.848 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 5.958 11.608 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 5.663 14.259 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 4.751 15.499 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 5.369 16.910 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 6.899 17.080 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 7.812 15.839 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 7.194 14.429 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 9.342 16.009 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 7.517 18.490 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 4.456 18.150 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 5.339 10.197 0.000 0.00 0.00 O+0 HETATM 98 C UNK 0 6.252 8.957 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 5.634 7.546 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 7.783 9.127 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 8.401 10.537 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 9.931 10.707 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 10.844 9.467 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 10.226 8.056 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 8.695 7.886 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 11.138 6.816 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 12.374 9.637 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 10.549 12.118 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 8.371 3.824 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 7.135 1.003 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 0.984 -6.389 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 0.494 -7.159 0.000 0.00 0.00 C+0 HETATM 113 O UNK 0 1.918 -9.169 0.000 0.00 0.00 O+0 HETATM 114 C UNK 0 -1.165 -7.970 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 -2.078 -6.729 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 -3.608 -6.899 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 -4.226 -8.310 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 -3.314 -9.550 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 -1.783 -9.380 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 -0.871 -10.621 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 0.660 -10.451 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 1.572 -11.691 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 0.954 -13.102 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 -0.576 -13.272 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 -1.489 -12.031 0.000 0.00 0.00 C+0 HETATM 126 O UNK 0 -3.019 -12.201 0.000 0.00 0.00 O+0 HETATM 127 O UNK 0 -1.194 -14.682 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 1.867 -14.342 0.000 0.00 0.00 O+0 HETATM 129 C UNK 0 1.278 -9.040 0.000 0.00 0.00 C+0 HETATM 130 O UNK 0 0.365 -7.800 0.000 0.00 0.00 O+0 HETATM 131 O UNK 0 2.809 -8.870 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 -3.932 -10.961 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 -5.757 -8.480 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 -4.521 -5.658 0.000 0.00 0.00 O+0 CONECT 1 2 6 25 CONECT 2 1 3 131 CONECT 3 2 4 111 CONECT 4 3 5 32 CONECT 5 4 6 CONECT 6 5 1 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 16 CONECT 12 11 13 CONECT 13 12 14 31 CONECT 14 13 15 30 CONECT 15 14 16 29 CONECT 16 15 11 17 CONECT 17 16 18 22 CONECT 18 17 19 28 CONECT 19 18 20 27 CONECT 20 19 21 26 CONECT 21 20 22 CONECT 22 21 17 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 1 CONECT 26 20 CONECT 27 19 CONECT 28 18 CONECT 29 15 CONECT 30 14 CONECT 31 13 CONECT 32 4 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 40 CONECT 36 35 37 44 CONECT 37 36 38 43 CONECT 38 37 39 42 CONECT 39 38 40 41 CONECT 40 39 35 CONECT 41 39 CONECT 42 38 CONECT 43 37 CONECT 44 36 45 CONECT 45 44 46 50 CONECT 46 45 47 110 CONECT 47 46 48 109 CONECT 48 47 49 CONECT 49 48 50 51 CONECT 50 49 45 CONECT 51 49 52 53 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 55 59 CONECT 55 54 56 97 CONECT 56 55 57 85 CONECT 57 56 58 80 CONECT 58 57 59 60 CONECT 59 58 54 CONECT 60 58 61 CONECT 61 60 62 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 69 CONECT 65 64 66 73 CONECT 66 65 67 72 CONECT 67 66 68 71 CONECT 68 67 69 70 CONECT 69 68 64 CONECT 70 68 CONECT 71 67 CONECT 72 66 CONECT 73 65 74 81 CONECT 74 73 75 84 CONECT 75 74 76 83 CONECT 76 75 77 82 CONECT 77 76 78 81 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 57 CONECT 81 77 73 CONECT 82 76 CONECT 83 75 CONECT 84 74 CONECT 85 56 86 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 93 CONECT 89 88 90 CONECT 90 89 91 96 CONECT 91 90 92 95 CONECT 92 91 93 94 CONECT 93 92 88 CONECT 94 92 CONECT 95 91 CONECT 96 90 CONECT 97 55 98 CONECT 98 97 99 100 CONECT 99 98 CONECT 100 98 101 105 CONECT 101 100 102 CONECT 102 101 103 108 CONECT 103 102 104 107 CONECT 104 103 105 106 CONECT 105 104 100 CONECT 106 104 CONECT 107 103 CONECT 108 102 CONECT 109 47 CONECT 110 46 CONECT 111 3 112 CONECT 112 111 113 114 CONECT 113 112 CONECT 114 112 115 119 CONECT 115 114 116 CONECT 116 115 117 134 CONECT 117 116 118 133 CONECT 118 117 119 132 CONECT 119 118 114 120 CONECT 120 119 121 125 CONECT 121 120 122 129 CONECT 122 121 123 CONECT 123 122 124 128 CONECT 124 123 125 127 CONECT 125 124 120 126 CONECT 126 125 CONECT 127 124 CONECT 128 123 CONECT 129 121 130 131 CONECT 130 129 CONECT 131 129 2 CONECT 132 118 CONECT 133 117 CONECT 134 116 MASTER 0 0 0 0 0 0 0 0 134 0 296 0 END SMILES for NP0051675 (Gemin A)OC1=CC(=CC(O)=C1O)C(=O)O[C@H]1[C@@H](OC(=O)C2=CC(OC3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]3O[C@@H]4COC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]4[C@@H]4OC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(O)C(O)=C(O)C=C5C(=O)O[C@@H]34)=C(O)C(O)=C2)O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C(=C3)C(=O)O[C@H]2[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 INCHI for NP0051675 (Gemin A)InChI=1S/C82H56O52/c83-27-1-16(2-28(84)48(27)96)71(112)129-67-65-39(14-122-74(115)20-8-32(88)51(99)57(105)41(20)19-7-25(79(120)128-65)47(95)62(110)46(19)94)125-81(69(67)131-72(113)17-3-29(85)49(97)30(86)4-17)133-73(114)18-5-31(87)50(98)38(6-18)124-64-26(13-37(93)56(104)63(64)111)80(121)134-82-70-68(130-77(118)23-11-35(91)54(102)60(108)44(23)45-24(78(119)132-70)12-36(92)55(103)61(45)109)66-40(126-82)15-123-75(116)21-9-33(89)52(100)58(106)42(21)43-22(76(117)127-66)10-34(90)53(101)59(43)107/h1-13,39-40,65-70,81-111H,14-15H2/t39-,40-,65-,66-,67+,68+,69-,70-,81-,82+/m1/s1 3D Structure for NP0051675 (Gemin A) | 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Synonyms |
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Chemical Formula | C82H56O52 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1873.2980 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1872.17376 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 2-[5-({[(11R,13R,14R,15S,16R)-3,4,5,20,21,22-hexahydroxy-8,18-dioxo-14,15-bis(3,4,5-trihydroxybenzoyloxy)-9,12,17-trioxatetracyclo[17.3.1.0^{2,7}.0^{11,16}]tricosa-1(22),2(7),3,5,19(23),20-hexaen-13-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 2-[5-({[(11R,13R,14R,15S,16R)-3,4,5,20,21,22-hexahydroxy-8,18-dioxo-14,15-bis(3,4,5-trihydroxybenzoyloxy)-9,12,17-trioxatetracyclo[17.3.1.0^{2,7}.0^{11,16}]tricosa-1(22),2(7),3,5,19(23),20-hexaen-13-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | OC1=CC(=CC(O)=C1O)C(=O)O[C@H]1[C@@H](OC(=O)C2=CC(OC3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]3O[C@@H]4COC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]4[C@@H]4OC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(O)C(O)=C(O)C=C5C(=O)O[C@@H]34)=C(O)C(O)=C2)O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C(=C3)C(=O)O[C@H]2[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C82H56O52/c83-27-1-16(2-28(84)48(27)96)71(112)129-67-65-39(14-122-74(115)20-8-32(88)51(99)57(105)41(20)19-7-25(79(120)128-65)47(95)62(110)46(19)94)125-81(69(67)131-72(113)17-3-29(85)49(97)30(86)4-17)133-73(114)18-5-31(87)50(98)38(6-18)124-64-26(13-37(93)56(104)63(64)111)80(121)134-82-70-68(130-77(118)23-11-35(91)54(102)60(108)44(23)45-24(78(119)132-70)12-36(92)55(103)61(45)109)66-40(126-82)15-123-75(116)21-9-33(89)52(100)58(106)42(21)43-22(76(117)127-66)10-34(90)53(101)59(43)107/h1-13,39-40,65-70,81-111H,14-15H2/t39-,40-,65-,66-,67+,68+,69-,70-,81-,82+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JXIJYPYNRSKQME-UUUNESOFSA-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 | 159051629 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |