Showing NP-Card for Trigothysoid N (NP0139065)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 19:37:58 UTC | |||||||||||||||
Updated at | 2022-06-29 19:37:58 UTC | |||||||||||||||
NP-MRD ID | NP0139065 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Trigothysoid N | |||||||||||||||
Description | Trigothysoid N is found in Trigonostemon reidioides. | |||||||||||||||
Structure | MOL for NP0139065 (Trigothysoid N)Mrv1652306292221372D 57 65 0 0 0 0 999 V2000 0.2996 -2.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1291 -2.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 -2.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5384 -1.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5323 -1.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 -0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0217 -1.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 -0.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5638 -1.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2076 -0.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7768 0.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0061 0.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6465 0.8643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2440 -0.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 -0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2586 -1.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4263 -2.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 -3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0523 -3.7787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 -4.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2138 -4.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1029 -3.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7701 -3.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2562 -2.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0421 -2.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0229 -1.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2239 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8060 -1.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1465 -1.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6101 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7377 -0.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3073 0.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 0.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4831 -3.6285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6969 -4.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8720 -4.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1013 -5.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7250 -5.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1908 -6.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9024 -6.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 -0.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4283 0.3346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4885 1.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6681 2.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5863 -2.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6393 -2.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8934 -2.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0129 -2.2609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 -3.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2643 -3.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2058 -4.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4638 -5.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7804 -4.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8389 -3.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1041 -0.1715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 0.0409 0.0000 C 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 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 18 1 4 0 0 0 20 21 2 0 0 0 0 22 21 1 4 0 0 0 22 23 2 0 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 28 29 1 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 8 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 24 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 15 42 1 0 0 0 0 14 43 1 0 0 0 0 12 44 1 0 0 0 0 44 45 1 0 0 0 0 9 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 7 48 1 0 0 0 0 47 49 1 0 0 0 0 5 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 50 55 1 0 0 0 0 8 56 1 0 0 0 0 6 57 1 0 0 0 0 M END 3D MOL for NP0139065 (Trigothysoid N)RDKit 3D 115123 0 0 0 0 0 0 0 0999 V2000 8.4336 2.8904 1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8426 1.4612 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1917 1.4125 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8338 0.8150 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4785 0.8124 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3375 1.3098 1.7222 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3755 0.2845 -0.0432 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0698 0.2602 0.5431 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1682 1.1386 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9681 1.5714 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4513 2.4261 1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2012 3.7099 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 4.5204 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6498 5.6301 0.0284 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1278 4.2651 0.3315 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7407 3.1623 -0.2540 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3002 3.4921 -1.6647 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6500 4.9737 -1.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4908 2.5959 -1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4607 1.6281 -0.6300 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8852 0.3277 -0.7774 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9650 -0.5754 -0.5188 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7502 -1.8755 -0.6455 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0514 -2.5594 -0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2382 -3.4895 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4655 -4.1324 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5012 -3.8199 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2970 -2.8822 -1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0807 -2.2495 -1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2547 -2.3392 -1.8689 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0525 -1.6955 -2.0390 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3947 -0.1892 -2.0839 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3653 0.4888 -2.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0352 -2.0041 -1.0075 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0043 -1.0743 -1.3209 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7295 -1.6409 0.3000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8970 -2.3253 0.3504 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8734 -0.1259 0.2817 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9354 0.5069 1.5797 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3150 0.1921 2.8074 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1862 0.9051 1.9946 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5053 0.4698 2.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8235 -0.8708 2.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1361 2.4113 1.7764 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1831 3.0478 2.4375 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9866 2.6616 0.3578 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8890 3.7662 0.1361 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 -3.2771 -0.9712 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2931 -4.4296 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1564 -3.5861 -2.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 -3.3356 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 -2.5215 -0.1747 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2932 -3.3466 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2376 -2.1323 -0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7027 -1.1453 0.7374 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2943 -1.5320 0.9312 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0360 -2.1801 2.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2661 3.5810 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1548 3.0113 2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5249 3.1430 0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8711 0.8724 1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7935 2.3069 0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7120 0.4984 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0423 1.3069 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0868 -0.2605 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7555 1.2859 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 0.7502 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5545 1.4739 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1817 1.1487 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 1.8813 2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8355 4.2869 1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 2.4515 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 3.4089 -2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1788 5.5591 -2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7597 5.0887 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3999 5.4502 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3687 3.3200 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7154 2.1591 -2.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5769 1.5866 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4504 -3.7775 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6526 -4.8680 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4738 -4.3187 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1141 -2.6279 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9712 -1.5099 -2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6002 -1.9085 -3.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3328 -0.1937 -2.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4867 0.8991 -2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 1.3433 -3.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0744 -0.2210 -3.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2631 -1.3777 -2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1384 -1.8748 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8892 0.1524 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0365 1.2066 1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6099 0.7356 3.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3742 1.0044 1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7769 -1.0471 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2121 2.7651 2.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9075 3.8402 2.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8787 4.3770 0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5225 -4.4136 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 -4.4198 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7482 -5.3777 -0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 -3.8014 -2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3945 -3.1940 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1139 -4.4225 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 -1.9754 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 -3.7506 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3728 -4.0461 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0406 -1.7572 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2784 -2.4052 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2435 -1.4770 1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 -0.6881 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8830 -1.8717 2.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0326 -3.2753 2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0839 -1.8353 2.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 46 1 0 46 47 1 6 46 44 1 0 44 45 1 0 44 41 1 0 41 42 1 6 42 43 1 0 41 40 1 0 40 39 1 0 39 38 1 0 38 36 1 0 36 37 1 0 37 23 1 0 23 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 21 1 0 21 22 1 1 31 34 1 0 34 35 1 6 34 48 1 0 48 49 1 0 48 50 1 6 48 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 23 24 1 1 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 55 8 1 0 29 24 1 0 46 16 1 0 39 41 1 0 21 38 1 0 56 52 1 0 21 20 1 0 34 36 1 0 22 23 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 3 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 8 67 1 1 9 68 1 0 10 69 1 0 11 70 1 0 12 71 1 0 16 72 1 6 17 73 1 6 18 74 1 0 18 75 1 0 18 76 1 0 19 77 1 0 19 78 1 0 20 79 1 1 47 99 1 0 44 97 1 1 45 98 1 0 42 94 1 0 42 95 1 0 43 96 1 0 39 93 1 1 38 92 1 6 36 91 1 1 31 85 1 6 32 86 1 6 33 87 1 0 33 88 1 0 33 89 1 0 35 90 1 0 49100 1 0 49101 1 0 49102 1 0 50103 1 0 51104 1 0 51105 1 0 52106 1 6 53107 1 0 53108 1 0 54109 1 0 54110 1 0 55111 1 1 56112 1 6 57113 1 0 57114 1 0 57115 1 0 25 80 1 0 26 81 1 0 27 82 1 0 28 83 1 0 29 84 1 0 M END 3D SDF for NP0139065 (Trigothysoid N)Mrv1652306292221372D 57 65 0 0 0 0 999 V2000 0.2996 -2.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1291 -2.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 -2.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5384 -1.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5323 -1.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 -0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0217 -1.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 -0.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5638 -1.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2076 -0.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7768 0.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0061 0.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6465 0.8643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2440 -0.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 -0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2586 -1.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4263 -2.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 -3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0523 -3.7787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 -4.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2138 -4.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1029 -3.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7701 -3.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2562 -2.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0421 -2.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0229 -1.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2239 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8060 -1.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1465 -1.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6101 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7377 -0.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3073 0.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 0.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4831 -3.6285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6969 -4.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8720 -4.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1013 -5.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7250 -5.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1908 -6.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9024 -6.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 -0.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4283 0.3346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4885 1.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6681 2.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5863 -2.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6393 -2.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8934 -2.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0129 -2.2609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 -3.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2643 -3.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2058 -4.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4638 -5.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7804 -4.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8389 -3.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1041 -0.1715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 0.0409 0.0000 C 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 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 18 1 4 0 0 0 20 21 2 0 0 0 0 22 21 1 4 0 0 0 22 23 2 0 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 28 29 1 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 8 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 24 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 15 42 1 0 0 0 0 14 43 1 0 0 0 0 12 44 1 0 0 0 0 44 45 1 0 0 0 0 9 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 7 48 1 0 0 0 0 47 49 1 0 0 0 0 5 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 50 55 1 0 0 0 0 8 56 1 0 0 0 0 6 57 1 0 0 0 0 M END > <DATABASE_ID> NP0139065 > <DATABASE_NAME> NP-MRD > <SMILES> CC(C)CC(=O)OC1C=CC=CC(=O)OC2C(C)CC3C2(O)C(O)C2(CO)OC2C2C4OC5(OC(C(C)C32O5)C4(O)C(C)(O)CC2CCC1C2C)C1=CC=CC=C1 > <INCHI_IDENTIFIER> InChI=1S/C44H58O13/c1-22(2)18-32(47)52-29-14-10-11-15-31(46)53-34-23(3)19-30-41(34,50)38(48)40(21-45)36(54-40)33-37-43(51,39(6,49)20-26-16-17-28(29)24(26)4)35-25(5)42(30,33)57-44(55-35,56-37)27-12-8-7-9-13-27/h7-15,22-26,28-30,33-38,45,48-51H,16-21H2,1-6H3 > <INCHI_KEY> ZAVYYYQORHVVFN-UHFFFAOYSA-N > <FORMULA> C44H58O13 > <MOLECULAR_WEIGHT> 794.935 > <EXACT_MASS> 794.387741928 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 115 > <JCHEM_AVERAGE_POLARIZABILITY> 84.4449874461356 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1^{19,22}.0^{1,8}.0^{2,26}.0^{3,5}.0^{7,11}.0^{25,30}]tritriaconta-14,16-dien-18-yl 3-methylbutanoate > <ALOGPS_LOGP> 3.33 > <JCHEM_LOGP> 4.152833393 > <ALOGPS_LOGS> -4.15 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 9 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.427922051306453 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.746558040462043 > <JCHEM_PKA_STRONGEST_BASIC> -3.149410770404497 > <JCHEM_POLAR_SURFACE_AREA> 193.96999999999997 > <JCHEM_REFRACTIVITY> 203.49390000000008 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.64e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1^{19,22}.0^{1,8}.0^{2,26}.0^{3,5}.0^{7,11}.0^{25,30}]tritriaconta-14,16-dien-18-yl 3-methylbutanoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0139065 (Trigothysoid N)HEADER PROTEIN 29-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-JUN-22 0 HETATM 1 C UNK 0 0.559 -4.485 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 2.108 -3.886 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 3.774 -4.137 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 4.738 -2.846 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 6.594 -2.657 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 5.718 -1.306 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 5.641 -2.393 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 7.215 -0.999 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 8.519 -2.509 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 7.854 -1.508 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 7.050 0.093 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 5.611 0.642 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 6.807 1.613 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 4.189 -0.125 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 3.728 -1.684 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 2.349 -2.669 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 2.662 -4.657 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 3.440 -6.176 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 1.964 -7.054 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 4.770 -7.183 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 6.367 -7.626 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 7.866 -7.899 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 9.525 -6.854 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 10.771 -5.781 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 11.678 -4.397 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 13.145 -3.801 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 13.109 -2.233 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 11.618 -1.716 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 10.838 -3.075 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 9.607 -2.278 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 10.472 -0.539 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 8.844 -0.338 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 9.907 0.994 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 8.611 1.336 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 12.102 -6.773 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 12.501 -8.332 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 10.961 -8.300 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 13.256 -9.705 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 12.553 -11.169 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 13.423 -12.440 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 11.018 -11.286 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 2.179 -0.921 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 2.666 0.625 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 4.645 2.492 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 4.981 4.121 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 8.561 -4.327 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 6.793 -4.940 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 5.401 -4.223 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 7.491 -4.220 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 6.684 -6.476 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 7.960 -7.339 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 7.851 -8.875 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 6.466 -9.549 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 5.190 -8.686 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 5.299 -7.150 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 5.794 -0.320 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 5.016 0.076 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 16 CONECT 3 2 4 CONECT 4 3 5 15 CONECT 5 4 6 10 49 CONECT 6 5 7 57 CONECT 7 6 8 48 CONECT 8 7 9 32 56 CONECT 9 8 10 46 CONECT 10 9 5 11 CONECT 11 10 12 13 CONECT 12 11 13 14 44 CONECT 13 12 11 CONECT 14 12 15 43 CONECT 15 14 4 16 42 CONECT 16 15 2 17 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 35 CONECT 25 24 26 29 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 31 CONECT 29 28 25 30 CONECT 30 29 CONECT 31 28 32 CONECT 32 31 8 33 34 CONECT 33 32 CONECT 34 32 CONECT 35 24 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 CONECT 42 15 CONECT 43 14 CONECT 44 12 45 CONECT 45 44 CONECT 46 9 47 CONECT 47 46 48 49 50 CONECT 48 47 7 CONECT 49 47 5 CONECT 50 47 51 55 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 50 CONECT 56 8 CONECT 57 6 MASTER 0 0 0 0 0 0 0 0 57 0 130 0 END SMILES for NP0139065 (Trigothysoid N)CC(C)CC(=O)OC1C=CC=CC(=O)OC2C(C)CC3C2(O)C(O)C2(CO)OC2C2C4OC5(OC(C(C)C32O5)C4(O)C(C)(O)CC2CCC1C2C)C1=CC=CC=C1 INCHI for NP0139065 (Trigothysoid N)InChI=1S/C44H58O13/c1-22(2)18-32(47)52-29-14-10-11-15-31(46)53-34-23(3)19-30-41(34,50)38(48)40(21-45)36(54-40)33-37-43(51,39(6,49)20-26-16-17-28(29)24(26)4)35-25(5)42(30,33)57-44(55-35,56-37)27-12-8-7-9-13-27/h7-15,22-26,28-30,33-38,45,48-51H,16-21H2,1-6H3 3D Structure for NP0139065 (Trigothysoid N) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C44H58O13 | |||||||||||||||
Average Mass | 794.9350 Da | |||||||||||||||
Monoisotopic Mass | 794.38774 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | CC(C)CC(=O)OC1C=CC=CC(=O)OC2C(C)CC3C2(O)C(O)C2(CO)OC2C2C4OC5(OC(C(C)C32O5)C4(O)C(C)(O)CC2CCC1C2C)C1=CC=CC=C1 | |||||||||||||||
InChI Identifier | InChI=1S/C44H58O13/c1-22(2)18-32(47)52-29-14-10-11-15-31(46)53-34-23(3)19-30-41(34,50)38(48)40(21-45)36(54-40)33-37-43(51,39(6,49)20-26-16-17-28(29)24(26)4)35-25(5)42(30,33)57-44(55-35,56-37)27-12-8-7-9-13-27/h7-15,22-26,28-30,33-38,45,48-51H,16-21H2,1-6H3 | |||||||||||||||
InChI Key | ZAVYYYQORHVVFN-UHFFFAOYSA-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 | ||||||||||||||||
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 | Not Available |