Showing NP-Card for Telosmoside A1 (NP0025679)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:44:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025679 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Telosmoside A1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Telosmoside A1 is found in Telosma procumben. It was first documented in 2001 (Huan, V. D., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025679 (Telosmoside A1)Mrv1652306192119443D 148154 0 0 0 0 999 V2000 -2.3305 -0.8273 -8.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8582 -2.2043 -8.9399 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8659 -3.2881 -7.8458 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2278 -3.4108 -7.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7535 -3.0710 -6.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1082 -2.2055 -6.8963 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8254 -4.0108 -5.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1719 -3.9170 -4.7827 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3167 -4.8384 -5.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5478 -4.3035 -3.4605 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0359 -5.6610 -3.5876 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8129 -3.4376 -3.2577 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0993 -3.4155 -1.7529 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9746 -4.2232 -1.0774 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4518 -5.5756 -0.9590 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6282 -3.7562 0.3648 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8698 -3.7618 1.2839 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5811 -3.2447 2.6925 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9321 -1.8606 2.6299 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8181 -1.2117 4.0186 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2985 0.2195 3.8758 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1047 0.8770 5.1251 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2905 1.2301 5.8410 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9124 2.3426 6.8135 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4483 3.6103 6.0643 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8903 4.7253 6.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 5.8195 6.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0222 3.6439 4.6234 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0292 4.9610 4.0624 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3421 4.9996 2.8072 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5742 6.3632 2.1847 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0134 6.4126 0.7715 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5448 7.7202 0.4925 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4663 8.6940 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 5.3732 0.5625 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5889 4.1187 0.1023 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5745 3.9895 -1.3272 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4397 4.8362 -1.8549 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5034 4.8006 -3.2757 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5178 5.8540 -3.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8960 3.3997 -3.7695 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8929 3.3872 -5.2048 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0641 2.3340 -3.2047 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4494 0.9921 -3.3703 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 0.5277 -4.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3045 2.5137 -1.6929 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4296 1.7012 -1.3009 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8870 5.0704 1.8833 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8410 6.1935 2.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0504 4.7965 3.0179 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4266 3.0181 4.6552 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1625 3.1149 3.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3832 1.6235 5.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 0.2413 3.1575 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9757 -0.4331 1.7912 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4174 -1.8843 1.8440 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4739 -2.7851 2.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 -2.3888 0.3880 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3322 -2.4462 -0.5279 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9409 -2.7738 -1.9746 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1416 -2.7822 -2.7801 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6399 -1.5715 -3.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8748 -1.7626 -3.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 -0.4846 -2.8839 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -4.1555 -2.0938 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2127 -5.3161 -1.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2283 -0.1108 -9.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3848 -0.8422 -8.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 -0.4540 -7.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 -2.1094 -9.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5013 -2.5322 -9.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6364 -4.2408 -8.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2804 -4.3223 -6.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0349 -3.4608 -7.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4193 -2.5674 -6.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5291 -2.8859 -4.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6552 -4.5986 -6.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 -5.8862 -5.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 -4.7456 -4.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4256 -5.7321 -4.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 -0.3817 2.9974 4.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 4.2104 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6466 6.5927 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1271 7.1417 2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7968 6.2129 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 8.4066 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 8.8341 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 9.6441 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8702 5.7371 -0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5584 4.2818 -1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4715 5.0905 -3.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 5.9234 -4.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 6.8375 -3.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5117 5.6298 -3.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9164 3.1560 -3.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0202 3.5161 -5.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0301 2.3815 -3.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 0.9515 -5.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4969 0.7488 -5.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 -0.5562 -4.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5587 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4.6147 -2.3342 -3.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3035 -0.7858 -4.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6210 -2.2756 -4.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5670 -5.3188 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0999 -5.2519 -2.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7666 -6.2991 -2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 32 35 1 0 0 0 0 35 48 1 0 0 0 0 48 50 1 0 0 0 0 50 30 1 0 0 0 0 35 36 1 0 0 0 0 32 33 1 0 0 0 0 46 47 1 0 0 0 0 44 45 1 0 0 0 0 65 60 1 0 0 0 0 60 59 1 0 0 0 0 54 21 1 0 0 0 0 65 14 1 0 0 0 0 54 55 1 0 0 0 0 56 57 1 1 0 0 0 21 20 1 0 0 0 0 14 13 1 0 0 0 0 13 12 1 0 0 0 0 10 65 1 0 0 0 0 56 58 1 0 0 0 0 19 18 1 0 0 0 0 18 17 1 0 0 0 0 17 16 1 0 0 0 0 58 16 1 0 0 0 0 20 19 1 0 0 0 0 56 55 1 0 0 0 0 14 15 1 1 0 0 0 56 19 1 0 0 0 0 58 59 1 0 0 0 0 16 14 1 0 0 0 0 10 12 1 0 0 0 0 46 37 1 0 0 0 0 46 43 1 0 0 0 0 43 41 1 0 0 0 0 8 7 1 0 0 0 0 8 10 1 0 0 0 0 41 39 1 0 0 0 0 8 9 1 0 0 0 0 39 38 1 0 0 0 0 60 61 1 0 0 0 0 7 5 1 0 0 0 0 5 3 1 0 0 0 0 25 28 1 0 0 0 0 3 2 1 0 0 0 0 28 51 1 0 0 0 0 2 1 1 0 0 0 0 51 53 1 0 0 0 0 3 4 1 0 0 0 0 21 22 1 0 0 0 0 53 23 1 0 0 0 0 19 91 1 6 0 0 0 65 66 1 1 0 0 0 10 11 1 6 0 0 0 28 29 1 0 0 0 0 5 6 2 0 0 0 0 61 62 1 0 0 0 0 38 37 1 0 0 0 0 62 63 1 0 0 0 0 62 64 2 0 0 0 0 41 42 1 0 0 0 0 26 27 1 0 0 0 0 43 44 1 0 0 0 0 33 34 1 0 0 0 0 30 31 1 0 0 0 0 32 31 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 0 0 0 0 39 40 1 0 0 0 0 37 36 1 0 0 0 0 30 29 1 0 0 0 0 48 49 1 0 0 0 0 23 22 1 0 0 0 0 25 26 1 0 0 0 0 51 52 1 0 0 0 0 37111 1 6 0 0 0 41116 1 1 0 0 0 42117 1 0 0 0 0 43118 1 6 0 0 0 46122 1 1 0 0 0 47123 1 0 0 0 0 40113 1 0 0 0 0 40114 1 0 0 0 0 40115 1 0 0 0 0 39112 1 6 0 0 0 45119 1 0 0 0 0 45120 1 0 0 0 0 45121 1 0 0 0 0 30103 1 6 0 0 0 35110 1 6 0 0 0 32106 1 6 0 0 0 31104 1 0 0 0 0 31105 1 0 0 0 0 49125 1 0 0 0 0 49126 1 0 0 0 0 49127 1 0 0 0 0 48124 1 6 0 0 0 23 95 1 1 0 0 0 28102 1 6 0 0 0 25 98 1 6 0 0 0 24 96 1 0 0 0 0 24 97 1 0 0 0 0 52129 1 0 0 0 0 52130 1 0 0 0 0 52131 1 0 0 0 0 51128 1 1 0 0 0 54132 1 0 0 0 0 54133 1 0 0 0 0 21 94 1 6 0 0 0 20 92 1 0 0 0 0 20 93 1 0 0 0 0 55134 1 0 0 0 0 55135 1 0 0 0 0 18 89 1 0 0 0 0 18 90 1 0 0 0 0 17 87 1 0 0 0 0 17 88 1 0 0 0 0 58139 1 6 0 0 0 16 86 1 1 0 0 0 60142 1 6 0 0 0 59140 1 0 0 0 0 59141 1 0 0 0 0 57136 1 0 0 0 0 57137 1 0 0 0 0 57138 1 0 0 0 0 13 83 1 0 0 0 0 13 84 1 0 0 0 0 15 85 1 0 0 0 0 12 81 1 0 0 0 0 12 82 1 0 0 0 0 8 76 1 1 0 0 0 9 77 1 0 0 0 0 9 78 1 0 0 0 0 9 79 1 0 0 0 0 3 72 1 6 0 0 0 2 70 1 0 0 0 0 2 71 1 0 0 0 0 1 67 1 0 0 0 0 1 68 1 0 0 0 0 1 69 1 0 0 0 0 4 73 1 0 0 0 0 4 74 1 0 0 0 0 4 75 1 0 0 0 0 66146 1 0 0 0 0 66147 1 0 0 0 0 66148 1 0 0 0 0 11 80 1 0 0 0 0 63143 1 0 0 0 0 63144 1 0 0 0 0 63145 1 0 0 0 0 27 99 1 0 0 0 0 27100 1 0 0 0 0 27101 1 0 0 0 0 34107 1 0 0 0 0 34108 1 0 0 0 0 34109 1 0 0 0 0 M END 3D MOL for NP0025679 (Telosmoside A1)RDKit 3D 148154 0 0 0 0 0 0 0 0999 V2000 -2.3305 -0.8273 -8.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8582 -2.2043 -8.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -3.2881 -7.8458 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2278 -3.4108 -7.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7535 -3.0710 -6.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1082 -2.2055 -6.8963 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8254 -4.0108 -5.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1719 -3.9170 -4.7827 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3167 -4.8384 -5.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5478 -4.3035 -3.4605 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0359 -5.6610 -3.5876 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8129 -3.4376 -3.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0993 -3.4155 -1.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9746 -4.2232 -1.0774 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4518 -5.5756 -0.9590 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6282 -3.7562 0.3648 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8698 -3.7618 1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5811 -3.2447 2.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9321 -1.8606 2.6299 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8181 -1.2117 4.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2985 0.2195 3.8758 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1047 0.8770 5.1251 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2905 1.2301 5.8410 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9124 2.3426 6.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 3.6103 6.0643 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8903 4.7253 6.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 5.8195 6.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0222 3.6439 4.6234 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0292 4.9610 4.0624 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3421 4.9996 2.8072 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5742 6.3632 2.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0134 6.4126 0.7715 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5448 7.7202 0.4925 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4663 8.6940 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 5.3732 0.5625 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5889 4.1187 0.1023 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5745 3.9895 -1.3272 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4397 4.8362 -1.8549 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5034 4.8006 -3.2757 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5178 5.8540 -3.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8960 3.3997 -3.7695 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8929 3.3872 -5.2048 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0641 2.3340 -3.2047 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4494 0.9921 -3.3703 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 0.5277 -4.7139 C 0 0 0 0 0 0 0 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0 0 0 0 43118 1 6 0 0 0 46122 1 1 0 0 0 47123 1 0 0 0 0 40113 1 0 0 0 0 40114 1 0 0 0 0 40115 1 0 0 0 0 39112 1 6 0 0 0 45119 1 0 0 0 0 45120 1 0 0 0 0 45121 1 0 0 0 0 30103 1 6 0 0 0 35110 1 6 0 0 0 32106 1 6 0 0 0 31104 1 0 0 0 0 31105 1 0 0 0 0 49125 1 0 0 0 0 49126 1 0 0 0 0 49127 1 0 0 0 0 48124 1 6 0 0 0 23 95 1 1 0 0 0 28102 1 6 0 0 0 25 98 1 6 0 0 0 24 96 1 0 0 0 0 24 97 1 0 0 0 0 52129 1 0 0 0 0 52130 1 0 0 0 0 52131 1 0 0 0 0 51128 1 1 0 0 0 54132 1 0 0 0 0 54133 1 0 0 0 0 21 94 1 6 0 0 0 20 92 1 0 0 0 0 20 93 1 0 0 0 0 55134 1 0 0 0 0 55135 1 0 0 0 0 18 89 1 0 0 0 0 18 90 1 0 0 0 0 17 87 1 0 0 0 0 17 88 1 0 0 0 0 58139 1 6 0 0 0 16 86 1 1 0 0 0 60142 1 6 0 0 0 59140 1 0 0 0 0 59141 1 0 0 0 0 57136 1 0 0 0 0 57137 1 0 0 0 0 57138 1 0 0 0 0 13 83 1 0 0 0 0 13 84 1 0 0 0 0 15 85 1 0 0 0 0 12 81 1 0 0 0 0 12 82 1 0 0 0 0 8 76 1 1 0 0 0 9 77 1 0 0 0 0 9 78 1 0 0 0 0 9 79 1 0 0 0 0 3 72 1 6 0 0 0 2 70 1 0 0 0 0 2 71 1 0 0 0 0 1 67 1 0 0 0 0 1 68 1 0 0 0 0 1 69 1 0 0 0 0 4 73 1 0 0 0 0 4 74 1 0 0 0 0 4 75 1 0 0 0 0 66146 1 0 0 0 0 66147 1 0 0 0 0 66148 1 0 0 0 0 11 80 1 0 0 0 0 63143 1 0 0 0 0 63144 1 0 0 0 0 63145 1 0 0 0 0 27 99 1 0 0 0 0 27100 1 0 0 0 0 27101 1 0 0 0 0 34107 1 0 0 0 0 34108 1 0 0 0 0 34109 1 0 0 0 0 M END > <DATABASE_ID> NP0025679 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])[C@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@]3([H])[C@]([H])(O[C@@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]6([H])[C@]5([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]5(C([H])([H])[H])[C@@](O[H])(C([H])([H])C([H])([H])[C@]65O[H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C4([H])[H])C([H])([H])[C@]3([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])OC([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C49H82O17/c1-13-24(2)44(53)62-28(6)48(54)18-19-49(55)32-15-14-30-20-31(16-17-46(30,8)33(32)21-36(47(48,49)9)63-29(7)50)64-37-22-34(56-10)41(26(4)59-37)65-38-23-35(57-11)42(27(5)60-38)66-45-40(52)43(58-12)39(51)25(3)61-45/h24-28,30-43,45,51-52,54-55H,13-23H2,1-12H3/t24-,25+,26+,27+,28+,30-,31-,32+,33-,34-,35+,36+,37-,38-,39+,40+,41+,42+,43-,45-,46-,47+,48+,49-/m0/s1 > <INCHI_KEY> HJYABCQCRCUMIR-OHQLEIIVSA-N > <FORMULA> C49H82O17 > <MOLECULAR_WEIGHT> 943.178 > <EXACT_MASS> 942.55520118 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 148 > <JCHEM_AVERAGE_POLARIZABILITY> 102.8797510269412 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R)-1-[(1S,2S,5S,7S,10R,11S,14S,15S,16R)-16-(acetyloxy)-5-{[(2R,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-11,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethyl (2S)-2-methylbutanoate > <ALOGPS_LOGP> 3.75 > <JCHEM_LOGP> 4.6710616663333315 > <ALOGPS_LOGS> -4.81 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.00043469797713 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.24666423127133 > <JCHEM_PKA_STRONGEST_BASIC> -3.233537056844188 > <JCHEM_POLAR_SURFACE_AREA> 216.58999999999997 > <JCHEM_REFRACTIVITY> 234.1449 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.45e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R)-1-[(1S,2S,5S,7S,10R,11S,14S,15S,16R)-16-(acetyloxy)-5-{[(2R,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-11,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethyl (2S)-2-methylbutanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025679 (Telosmoside A1)RDKit 3D 148154 0 0 0 0 0 0 0 0999 V2000 -2.3305 -0.8273 -8.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8582 -2.2043 -8.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -3.2881 -7.8458 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2278 -3.4108 -7.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7535 -3.0710 -6.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1082 -2.2055 -6.8963 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8254 -4.0108 -5.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1719 -3.9170 -4.7827 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3167 -4.8384 -5.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5478 -4.3035 -3.4605 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0359 -5.6610 -3.5876 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8129 -3.4376 -3.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0993 -3.4155 -1.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9746 -4.2232 -1.0774 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4518 -5.5756 -0.9590 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6282 -3.7562 0.3648 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8698 -3.7618 1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5811 -3.2447 2.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9321 -1.8606 2.6299 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8181 -1.2117 4.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2985 0.2195 3.8758 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1047 0.8770 5.1251 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2905 1.2301 5.8410 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9124 2.3426 6.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 3.6103 6.0643 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8903 4.7253 6.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 5.8195 6.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0222 3.6439 4.6234 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0292 4.9610 4.0624 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3421 4.9996 2.8072 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5742 6.3632 2.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0134 6.4126 0.7715 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5448 7.7202 0.4925 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4663 8.6940 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 5.3732 0.5625 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5889 4.1187 0.1023 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5745 3.9895 -1.3272 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4397 4.8362 -1.8549 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5034 4.8006 -3.2757 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5178 5.8540 -3.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8960 3.3997 -3.7695 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8929 3.3872 -5.2048 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0641 2.3340 -3.2047 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4494 0.9921 -3.3703 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 0.5277 -4.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3045 2.5137 -1.6929 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4296 1.7012 -1.3009 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8870 5.0704 1.8833 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8410 6.1935 2.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0504 4.7965 3.0179 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4266 3.0181 4.6552 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1625 3.1149 3.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3832 1.6235 5.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 0.2413 3.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9757 -0.4331 1.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 -1.8843 1.8440 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4739 -2.7851 2.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 -2.3888 0.3880 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3322 -2.4462 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 -2.7738 -1.9746 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1416 -2.7822 -2.7801 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6399 -1.5715 -3.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8748 -1.7626 -3.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 -0.4846 -2.8839 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -4.1555 -2.0938 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2127 -5.3161 -1.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2283 -0.1108 -9.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3848 -0.8422 -8.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 -0.4540 -7.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 -2.1094 -9.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5013 -2.5322 -9.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6364 -4.2408 -8.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2804 -4.3223 -6.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0349 -3.4608 -7.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4193 -2.5674 -6.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5291 -2.8859 -4.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6552 -4.5986 -6.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 -5.8862 -5.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 -4.7456 -4.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4256 -5.7321 -4.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6549 -2.4099 -3.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6794 -3.8362 -3.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1258 -2.3726 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0863 -3.8485 -1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4972 -5.9489 -1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0505 -4.5124 0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6609 -3.1392 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2784 -4.7764 1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5271 -3.1888 3.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 -3.9549 3.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6271 -1.2218 2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8033 -1.1966 4.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 -1.7915 4.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9969 0.7990 3.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6122 0.3470 6.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1047 2.0156 7.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7750 2.5779 7.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6485 3.6148 6.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 5.5340 7.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1947 6.1724 5.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4149 6.6391 7.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3817 2.9974 4.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 4.2104 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6466 6.5927 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1271 7.1417 2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7968 6.2129 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 8.4066 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 8.8341 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 9.6441 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8702 5.7371 -0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5584 4.2818 -1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4715 5.0905 -3.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 5.9234 -4.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 6.8375 -3.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5117 5.6298 -3.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9164 3.1560 -3.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0202 3.5161 -5.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0301 2.3815 -3.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 0.9515 -5.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4969 0.7488 -5.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 -0.5562 -4.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5587 2.1405 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 0.8689 -1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 4.1630 1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5503 6.4179 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4084 5.9071 3.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 7.1098 2.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0449 3.5323 5.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3227 4.1544 3.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6088 2.5990 2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1392 2.6231 3.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3805 1.2807 3.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8183 -0.2297 3.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9796 -0.4158 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 0.1800 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 -3.8428 2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4486 -2.6985 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6306 -2.5139 3.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5782 -1.6434 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0655 -3.1762 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8574 -1.4867 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 -1.9811 -2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6147 -2.3342 -3.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3035 -0.7858 -4.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6210 -2.2756 -4.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5670 -5.3188 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0999 -5.2519 -2.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7666 -6.2991 -2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 32 35 1 0 35 48 1 0 48 50 1 0 50 30 1 0 35 36 1 0 32 33 1 0 46 47 1 0 44 45 1 0 65 60 1 0 60 59 1 0 54 21 1 0 65 14 1 0 54 55 1 0 56 57 1 1 21 20 1 0 14 13 1 0 13 12 1 0 10 65 1 0 56 58 1 0 19 18 1 0 18 17 1 0 17 16 1 0 58 16 1 0 20 19 1 0 56 55 1 0 14 15 1 1 56 19 1 0 58 59 1 0 16 14 1 0 10 12 1 0 46 37 1 0 46 43 1 0 43 41 1 0 8 7 1 0 8 10 1 0 41 39 1 0 8 9 1 0 39 38 1 0 60 61 1 0 7 5 1 0 5 3 1 0 25 28 1 0 3 2 1 0 28 51 1 0 2 1 1 0 51 53 1 0 3 4 1 0 21 22 1 0 53 23 1 0 19 91 1 6 65 66 1 1 10 11 1 6 28 29 1 0 5 6 2 0 61 62 1 0 38 37 1 0 62 63 1 0 62 64 2 0 41 42 1 0 26 27 1 0 43 44 1 0 33 34 1 0 30 31 1 0 32 31 1 0 23 24 1 0 25 24 1 0 39 40 1 0 37 36 1 0 30 29 1 0 48 49 1 0 23 22 1 0 25 26 1 0 51 52 1 0 37111 1 6 41116 1 1 42117 1 0 43118 1 6 46122 1 1 47123 1 0 40113 1 0 40114 1 0 40115 1 0 39112 1 6 45119 1 0 45120 1 0 45121 1 0 30103 1 6 35110 1 6 32106 1 6 31104 1 0 31105 1 0 49125 1 0 49126 1 0 49127 1 0 48124 1 6 23 95 1 1 28102 1 6 25 98 1 6 24 96 1 0 24 97 1 0 52129 1 0 52130 1 0 52131 1 0 51128 1 1 54132 1 0 54133 1 0 21 94 1 6 20 92 1 0 20 93 1 0 55134 1 0 55135 1 0 18 89 1 0 18 90 1 0 17 87 1 0 17 88 1 0 58139 1 6 16 86 1 1 60142 1 6 59140 1 0 59141 1 0 57136 1 0 57137 1 0 57138 1 0 13 83 1 0 13 84 1 0 15 85 1 0 12 81 1 0 12 82 1 0 8 76 1 1 9 77 1 0 9 78 1 0 9 79 1 0 3 72 1 6 2 70 1 0 2 71 1 0 1 67 1 0 1 68 1 0 1 69 1 0 4 73 1 0 4 74 1 0 4 75 1 0 66146 1 0 66147 1 0 66148 1 0 11 80 1 0 63143 1 0 63144 1 0 63145 1 0 27 99 1 0 27100 1 0 27101 1 0 34107 1 0 34108 1 0 34109 1 0 M END PDB for NP0025679 (Telosmoside A1)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -2.330 -0.827 -8.487 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.858 -2.204 -8.940 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.866 -3.288 -7.846 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.228 -3.411 -7.163 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.754 -3.071 -6.827 0.00 0.00 C+0 HETATM 6 O UNK 0 0.108 -2.205 -6.896 0.00 0.00 O+0 HETATM 7 O UNK 0 -0.825 -4.011 -5.840 0.00 0.00 O+0 HETATM 8 C UNK 0 0.172 -3.917 -4.783 0.00 0.00 C+0 HETATM 9 C UNK 0 1.317 -4.838 -5.193 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.548 -4.303 -3.461 0.00 0.00 C+0 HETATM 11 O UNK 0 -1.036 -5.661 -3.588 0.00 0.00 O+0 HETATM 12 C UNK 0 -1.813 -3.438 -3.258 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.099 -3.416 -1.753 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.975 -4.223 -1.077 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.452 -5.576 -0.959 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.628 -3.756 0.365 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.870 -3.762 1.284 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.581 -3.245 2.692 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.932 -1.861 2.630 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.818 -1.212 4.019 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.299 0.220 3.876 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.105 0.877 5.125 0.00 0.00 O+0 HETATM 23 C UNK 0 -1.291 1.230 5.841 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.912 2.343 6.814 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.448 3.610 6.064 0.00 0.00 C+0 HETATM 26 O UNK 0 -0.890 4.725 6.861 0.00 0.00 O+0 HETATM 27 C UNK 0 0.018 5.819 6.827 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.022 3.644 4.623 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.029 4.961 4.062 0.00 0.00 O+0 HETATM 30 C UNK 0 -0.342 5.000 2.807 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.574 6.363 2.185 0.00 0.00 C+0 HETATM 32 C UNK 0 0.013 6.413 0.772 0.00 0.00 C+0 HETATM 33 O UNK 0 0.545 7.720 0.493 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.466 8.694 0.261 0.00 0.00 C+0 HETATM 35 C UNK 0 1.140 5.373 0.563 0.00 0.00 C+0 HETATM 36 O UNK 0 0.589 4.119 0.102 0.00 0.00 O+0 HETATM 37 C UNK 0 0.575 3.990 -1.327 0.00 0.00 C+0 HETATM 38 O UNK 0 -0.440 4.836 -1.855 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.503 4.801 -3.276 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.518 5.854 -3.711 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.896 3.400 -3.769 0.00 0.00 C+0 HETATM 42 O UNK 0 -0.893 3.387 -5.205 0.00 0.00 O+0 HETATM 43 C UNK 0 0.064 2.334 -3.205 0.00 0.00 C+0 HETATM 44 O UNK 0 -0.449 0.992 -3.370 0.00 0.00 O+0 HETATM 45 C UNK 0 -0.450 0.528 -4.714 0.00 0.00 C+0 HETATM 46 C UNK 0 0.305 2.514 -1.693 0.00 0.00 C+0 HETATM 47 O UNK 0 1.430 1.701 -1.301 0.00 0.00 O+0 HETATM 48 C UNK 0 1.887 5.070 1.883 0.00 0.00 C+0 HETATM 49 C UNK 0 2.841 6.194 2.283 0.00 0.00 C+0 HETATM 50 O UNK 0 1.050 4.797 3.018 0.00 0.00 O+0 HETATM 51 C UNK 0 -2.427 3.018 4.655 0.00 0.00 C+0 HETATM 52 C UNK 0 -3.163 3.115 3.323 0.00 0.00 C+0 HETATM 53 O UNK 0 -2.383 1.624 5.007 0.00 0.00 O+0 HETATM 54 C UNK 0 1.050 0.241 3.158 0.00 0.00 C+0 HETATM 55 C UNK 0 0.976 -0.433 1.791 0.00 0.00 C+0 HETATM 56 C UNK 0 0.417 -1.884 1.844 0.00 0.00 C+0 HETATM 57 C UNK 0 1.474 -2.785 2.531 0.00 0.00 C+0 HETATM 58 C UNK 0 0.102 -2.389 0.388 0.00 0.00 C+0 HETATM 59 C UNK 0 1.332 -2.446 -0.528 0.00 0.00 C+0 HETATM 60 C UNK 0 0.941 -2.774 -1.975 0.00 0.00 C+0 HETATM 61 O UNK 0 2.142 -2.782 -2.780 0.00 0.00 O+0 HETATM 62 C UNK 0 2.640 -1.571 -3.158 0.00 0.00 C+0 HETATM 63 C UNK 0 3.875 -1.763 -3.983 0.00 0.00 C+0 HETATM 64 O UNK 0 2.151 -0.485 -2.884 0.00 0.00 O+0 HETATM 65 C UNK 0 0.219 -4.155 -2.094 0.00 0.00 C+0 HETATM 66 C UNK 0 1.213 -5.316 -1.840 0.00 0.00 C+0 HETATM 67 H UNK 0 -2.228 -0.111 -9.309 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.385 -0.842 -8.195 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.744 -0.454 -7.644 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.847 -2.109 -9.355 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.501 -2.532 -9.766 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.636 -4.241 -8.342 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.280 -4.322 -6.558 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.035 -3.461 -7.901 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.419 -2.567 -6.491 0.00 0.00 H+0 HETATM 76 H UNK 0 0.529 -2.886 -4.712 0.00 0.00 H+0 HETATM 77 H UNK 0 1.655 -4.599 -6.208 0.00 0.00 H+0 HETATM 78 H UNK 0 1.000 -5.886 -5.216 0.00 0.00 H+0 HETATM 79 H UNK 0 2.180 -4.746 -4.534 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.426 -5.732 -4.482 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.655 -2.410 -3.603 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.679 -3.836 -3.798 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.126 -2.373 -1.422 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.086 -3.849 -1.553 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.497 -5.949 -1.866 0.00 0.00 H+0 HETATM 86 H UNK 0 0.051 -4.512 0.782 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.661 -3.139 0.849 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.278 -4.776 1.360 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.527 -3.189 3.245 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.948 -3.955 3.236 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.627 -1.222 2.061 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.803 -1.197 4.500 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.174 -1.792 4.689 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.997 0.799 3.261 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.612 0.347 6.403 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.105 2.016 7.479 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.775 2.578 7.450 0.00 0.00 H+0 HETATM 98 H UNK 0 0.649 3.615 6.009 0.00 0.00 H+0 HETATM 99 H UNK 0 0.967 5.534 7.291 0.00 0.00 H+0 HETATM 100 H UNK 0 0.195 6.172 5.809 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.415 6.639 7.407 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.382 2.997 4.014 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.749 4.210 2.164 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.647 6.593 2.154 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.127 7.142 2.817 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.797 6.213 0.063 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.087 8.407 -0.594 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.088 8.834 1.149 0.00 0.00 H+0 HETATM 109 H UNK 0 0.023 9.644 0.029 0.00 0.00 H+0 HETATM 110 H UNK 0 1.870 5.737 -0.171 0.00 0.00 H+0 HETATM 111 H UNK 0 1.558 4.282 -1.718 0.00 0.00 H+0 HETATM 112 H UNK 0 0.472 5.090 -3.690 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.588 5.923 -4.801 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.236 6.838 -3.319 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.512 5.630 -3.308 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.916 3.156 -3.450 0.00 0.00 H+0 HETATM 117 H UNK 0 0.020 3.516 -5.515 0.00 0.00 H+0 HETATM 118 H UNK 0 1.030 2.381 -3.726 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.291 0.952 -5.266 0.00 0.00 H+0 HETATM 120 H UNK 0 0.497 0.749 -5.215 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.582 -0.556 -4.693 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.559 2.140 -1.128 0.00 0.00 H+0 HETATM 123 H UNK 0 1.381 0.869 -1.824 0.00 0.00 H+0 HETATM 124 H UNK 0 2.486 4.163 1.738 0.00 0.00 H+0 HETATM 125 H UNK 0 3.550 6.418 1.480 0.00 0.00 H+0 HETATM 126 H UNK 0 3.408 5.907 3.175 0.00 0.00 H+0 HETATM 127 H UNK 0 2.302 7.110 2.543 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.045 3.532 5.402 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.323 4.154 3.022 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.609 2.599 2.531 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.139 2.623 3.391 0.00 0.00 H+0 HETATM 132 H UNK 0 1.381 1.281 3.033 0.00 0.00 H+0 HETATM 133 H UNK 0 1.818 -0.230 3.783 0.00 0.00 H+0 HETATM 134 H UNK 0 1.980 -0.416 1.352 0.00 0.00 H+0 HETATM 135 H UNK 0 0.340 0.180 1.138 0.00 0.00 H+0 HETATM 136 H UNK 0 1.199 -3.843 2.518 0.00 0.00 H+0 HETATM 137 H UNK 0 2.449 -2.699 2.039 0.00 0.00 H+0 HETATM 138 H UNK 0 1.631 -2.514 3.579 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.578 -1.643 -0.048 0.00 0.00 H+0 HETATM 140 H UNK 0 2.066 -3.176 -0.167 0.00 0.00 H+0 HETATM 141 H UNK 0 1.857 -1.487 -0.518 0.00 0.00 H+0 HETATM 142 H UNK 0 0.279 -1.981 -2.345 0.00 0.00 H+0 HETATM 143 H UNK 0 4.615 -2.334 -3.417 0.00 0.00 H+0 HETATM 144 H UNK 0 4.303 -0.786 -4.224 0.00 0.00 H+0 HETATM 145 H UNK 0 3.621 -2.276 -4.914 0.00 0.00 H+0 HETATM 146 H UNK 0 1.567 -5.319 -0.804 0.00 0.00 H+0 HETATM 147 H UNK 0 2.100 -5.252 -2.473 0.00 0.00 H+0 HETATM 148 H UNK 0 0.767 -6.299 -2.020 0.00 0.00 H+0 CONECT 1 2 67 68 69 CONECT 2 3 1 70 71 CONECT 3 5 2 4 72 CONECT 4 3 73 74 75 CONECT 5 7 3 6 CONECT 6 5 CONECT 7 8 5 CONECT 8 7 10 9 76 CONECT 9 8 77 78 79 CONECT 10 65 12 8 11 CONECT 11 10 80 CONECT 12 13 10 81 82 CONECT 13 14 12 83 84 CONECT 14 65 13 15 16 CONECT 15 14 85 CONECT 16 17 58 14 86 CONECT 17 18 16 87 88 CONECT 18 19 17 89 90 CONECT 19 18 20 56 91 CONECT 20 21 19 92 93 CONECT 21 54 20 22 94 CONECT 22 21 23 CONECT 23 53 24 22 95 CONECT 24 23 25 96 97 CONECT 25 28 24 26 98 CONECT 26 27 25 CONECT 27 26 99 100 101 CONECT 28 25 51 29 102 CONECT 29 28 30 CONECT 30 50 31 29 103 CONECT 31 30 32 104 105 CONECT 32 35 33 31 106 CONECT 33 32 34 CONECT 34 33 107 108 109 CONECT 35 32 48 36 110 CONECT 36 35 37 CONECT 37 46 38 36 111 CONECT 38 39 37 CONECT 39 41 38 40 112 CONECT 40 39 113 114 115 CONECT 41 43 39 42 116 CONECT 42 41 117 CONECT 43 46 41 44 118 CONECT 44 45 43 CONECT 45 44 119 120 121 CONECT 46 47 37 43 122 CONECT 47 46 123 CONECT 48 35 50 49 124 CONECT 49 48 125 126 127 CONECT 50 48 30 CONECT 51 28 53 52 128 CONECT 52 51 129 130 131 CONECT 53 51 23 CONECT 54 21 55 132 133 CONECT 55 54 56 134 135 CONECT 56 57 58 55 19 CONECT 57 56 136 137 138 CONECT 58 56 16 59 139 CONECT 59 60 58 140 141 CONECT 60 65 59 61 142 CONECT 61 60 62 CONECT 62 61 63 64 CONECT 63 62 143 144 145 CONECT 64 62 CONECT 65 60 14 10 66 CONECT 66 65 146 147 148 CONECT 67 1 CONECT 68 1 CONECT 69 1 CONECT 70 2 CONECT 71 2 CONECT 72 3 CONECT 73 4 CONECT 74 4 CONECT 75 4 CONECT 76 8 CONECT 77 9 CONECT 78 9 CONECT 79 9 CONECT 80 11 CONECT 81 12 CONECT 82 12 CONECT 83 13 CONECT 84 13 CONECT 85 15 CONECT 86 16 CONECT 87 17 CONECT 88 17 CONECT 89 18 CONECT 90 18 CONECT 91 19 CONECT 92 20 CONECT 93 20 CONECT 94 21 CONECT 95 23 CONECT 96 24 CONECT 97 24 CONECT 98 25 CONECT 99 27 CONECT 100 27 CONECT 101 27 CONECT 102 28 CONECT 103 30 CONECT 104 31 CONECT 105 31 CONECT 106 32 CONECT 107 34 CONECT 108 34 CONECT 109 34 CONECT 110 35 CONECT 111 37 CONECT 112 39 CONECT 113 40 CONECT 114 40 CONECT 115 40 CONECT 116 41 CONECT 117 42 CONECT 118 43 CONECT 119 45 CONECT 120 45 CONECT 121 45 CONECT 122 46 CONECT 123 47 CONECT 124 48 CONECT 125 49 CONECT 126 49 CONECT 127 49 CONECT 128 51 CONECT 129 52 CONECT 130 52 CONECT 131 52 CONECT 132 54 CONECT 133 54 CONECT 134 55 CONECT 135 55 CONECT 136 57 CONECT 137 57 CONECT 138 57 CONECT 139 58 CONECT 140 59 CONECT 141 59 CONECT 142 60 CONECT 143 63 CONECT 144 63 CONECT 145 63 CONECT 146 66 CONECT 147 66 CONECT 148 66 MASTER 0 0 0 0 0 0 0 0 148 0 308 0 END SMILES for NP0025679 (Telosmoside A1)[H]O[C@@]1([H])[C@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@]3([H])[C@]([H])(O[C@@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]6([H])[C@]5([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]5(C([H])([H])[H])[C@@](O[H])(C([H])([H])C([H])([H])[C@]65O[H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C4([H])[H])C([H])([H])[C@]3([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])OC([H])([H])[H] INCHI for NP0025679 (Telosmoside A1)InChI=1S/C49H82O17/c1-13-24(2)44(53)62-28(6)48(54)18-19-49(55)32-15-14-30-20-31(16-17-46(30,8)33(32)21-36(47(48,49)9)63-29(7)50)64-37-22-34(56-10)41(26(4)59-37)65-38-23-35(57-11)42(27(5)60-38)66-45-40(52)43(58-12)39(51)25(3)61-45/h24-28,30-43,45,51-52,54-55H,13-23H2,1-12H3/t24-,25+,26+,27+,28+,30-,31-,32+,33-,34-,35+,36+,37-,38-,39+,40+,41+,42+,43-,45-,46-,47+,48+,49-/m0/s1 3D Structure for NP0025679 (Telosmoside A1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C49H82O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 943.1780 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 942.55520 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R)-1-[(1S,2S,5S,7S,10R,11S,14S,15S,16R)-16-(acetyloxy)-5-{[(2R,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-11,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethyl (2S)-2-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R)-1-[(1S,2S,5S,7S,10R,11S,14S,15S,16R)-16-(acetyloxy)-5-{[(2R,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-11,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethyl (2S)-2-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])[C@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@]3([H])[C@]([H])(O[C@@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]6([H])[C@]5([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]5(C([H])([H])[H])[C@@](O[H])(C([H])([H])C([H])([H])[C@]65O[H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C4([H])[H])C([H])([H])[C@]3([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])OC([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C49H82O17/c1-13-24(2)44(53)62-28(6)48(54)18-19-49(55)32-15-14-30-20-31(16-17-46(30,8)33(32)21-36(47(48,49)9)63-29(7)50)64-37-22-34(56-10)41(26(4)59-37)65-38-23-35(57-11)42(27(5)60-38)66-45-40(52)43(58-12)39(51)25(3)61-45/h24-28,30-43,45,51-52,54-55H,13-23H2,1-12H3/t24-,25+,26+,27+,28+,30-,31-,32+,33-,34-,35+,36+,37-,38-,39+,40+,41+,42+,43-,45-,46-,47+,48+,49-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HJYABCQCRCUMIR-OHQLEIIVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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