Showing NP-Card for Pseudallicin D (NP0016788)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 01:41:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:23:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0016788 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Pseudallicin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Pseudallicin D is found in Pseudallescheria. It was first documented in 2017 (PMID: 28708403). Based on a literature review a significant number of articles have been published on Pseudallicin D (PMID: 34607398) (PMID: 34606198) (PMID: 34607343) (PMID: 34607305). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0016788 (Pseudallicin D)Mrv1652307042107233D 105107 0 0 0 0 999 V2000 -4.6816 -3.7944 -2.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9144 -2.9205 -1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4548 -2.8875 -1.8868 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7163 -3.1707 -0.6009 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0559 -2.0689 0.3893 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7156 -0.7856 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7950 -0.1638 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 1.1230 0.1805 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9885 2.2819 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 1.0760 -0.3909 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0189 0.4503 -1.7597 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2346 0.2810 -2.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7164 1.2356 -3.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8562 1.0226 -4.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5740 -0.1357 -4.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7355 -0.3774 -4.7741 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1377 -1.1061 -3.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0022 -0.8948 -2.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 2.4196 -0.4664 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0814 2.2698 -0.9722 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9191 3.0885 0.8640 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8010 2.3021 1.7959 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2025 2.1750 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 1.0177 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2412 0.9806 0.6531 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2469 0.3222 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9737 0.1913 1.6651 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4286 -0.0063 1.5075 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9155 -0.7127 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9223 -0.7411 2.7679 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2576 -2.0688 2.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4797 -1.0184 1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3615 -0.7757 2.5139 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2487 -2.1599 1.5202 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5412 -2.1111 0.7858 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3348 -1.9310 -0.4876 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8013 -1.9160 -0.3543 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4022 -1.5285 -1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3533 -1.0138 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7398 -0.3105 1.4323 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8510 -0.9952 0.7915 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3647 -0.0589 1.8328 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0051 1.3609 1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9469 2.3120 1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3759 1.9824 1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5130 3.7103 1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2898 -4.4892 -2.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7231 -3.8821 -1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 -1.9330 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2667 -3.6993 -2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6163 -3.1393 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -4.1665 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 -0.3466 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0442 2.0072 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 2.5008 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 3.1739 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7436 0.4438 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -0.4730 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3511 1.1715 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2057 2.1764 -3.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2106 1.7956 -4.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7171 -0.8246 -5.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7116 -2.0218 -3.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6993 -1.6904 -1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 3.0894 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4302 3.1722 -1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4689 4.0584 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 3.3722 1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4328 1.2743 1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7754 2.8098 2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7811 3.1194 1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2784 0.0980 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5612 2.0454 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0552 0.6948 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2517 0.5782 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2508 -0.7775 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4329 -0.7789 1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8366 0.7420 2.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9496 1.0010 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2822 -1.6064 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9367 -1.1288 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1036 -0.0793 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6970 -0.0843 3.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0370 -0.8387 2.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6559 -2.4026 2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0514 -2.8472 3.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5988 -2.1017 3.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7037 -3.0537 1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6734 -1.2444 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0252 -0.8942 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1631 -2.9512 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6768 -1.6058 -2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7661 -0.4605 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2980 -2.1202 -1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1719 -2.0368 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3084 -0.6821 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4871 -0.1202 1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1130 -0.4211 2.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9565 1.6289 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9826 2.8756 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7336 1.6315 2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6549 1.2163 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1427 4.2863 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4707 3.7264 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4370 4.2622 2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 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 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 7 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 5 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 3 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 36 2 1 0 0 0 0 5 34 1 1 0 0 0 18 12 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 4 51 1 0 0 0 0 4 52 1 0 0 0 0 6 53 1 0 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 9 56 1 0 0 0 0 10 57 1 1 0 0 0 11 58 1 0 0 0 0 11 59 1 0 0 0 0 13 60 1 0 0 0 0 14 61 1 0 0 0 0 16 62 1 0 0 0 0 17 63 1 0 0 0 0 18 64 1 0 0 0 0 19 65 1 6 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 6 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 28 79 1 1 0 0 0 29 80 1 0 0 0 0 29 81 1 0 0 0 0 29 82 1 0 0 0 0 30 83 1 0 0 0 0 30 84 1 0 0 0 0 31 85 1 0 0 0 0 31 86 1 0 0 0 0 31 87 1 0 0 0 0 35 88 1 0 0 0 0 35 89 1 0 0 0 0 36 90 1 6 0 0 0 37 91 1 1 0 0 0 38 92 1 0 0 0 0 38 93 1 0 0 0 0 38 94 1 0 0 0 0 41 95 1 0 0 0 0 41 96 1 0 0 0 0 42 97 1 0 0 0 0 42 98 1 0 0 0 0 43 99 1 0 0 0 0 45100 1 0 0 0 0 45101 1 0 0 0 0 45102 1 0 0 0 0 46103 1 0 0 0 0 46104 1 0 0 0 0 46105 1 0 0 0 0 M END 3D MOL for NP0016788 (Pseudallicin D)RDKit 3D 105107 0 0 0 0 0 0 0 0999 V2000 -4.6816 -3.7944 -2.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9144 -2.9205 -1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4548 -2.8875 -1.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 -3.1707 -0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0559 -2.0689 0.3893 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7156 -0.7856 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7950 -0.1638 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 1.1230 0.1805 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9885 2.2819 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 1.0760 -0.3909 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0189 0.4503 -1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2346 0.2810 -2.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7164 1.2356 -3.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8562 1.0226 -4.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5740 -0.1357 -4.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7355 -0.3774 -4.7741 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1377 -1.1061 -3.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0022 -0.8948 -2.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 2.4196 -0.4664 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0814 2.2698 -0.9722 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9191 3.0885 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8010 2.3021 1.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2025 2.1750 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 1.0177 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2412 0.9806 0.6531 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2469 0.3222 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9737 0.1913 1.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4286 -0.0063 1.5075 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9155 -0.7127 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9223 -0.7411 2.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2576 -2.0688 2.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4797 -1.0184 1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3615 -0.7757 2.5139 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2487 -2.1599 1.5202 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5412 -2.1111 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3348 -1.9310 -0.4876 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8013 -1.9160 -0.3543 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4022 -1.5285 -1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3533 -1.0138 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7398 -0.3105 1.4323 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8510 -0.9952 0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3647 -0.0589 1.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0051 1.3609 1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9469 2.3120 1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3759 1.9824 1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5130 3.7103 1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2898 -4.4892 -2.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7231 -3.8821 -1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 -1.9330 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2667 -3.6993 -2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6163 -3.1393 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -4.1665 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 -0.3466 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0442 2.0072 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 2.5008 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 3.1739 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7436 0.4438 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -0.4730 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3511 1.1715 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2057 2.1764 -3.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2106 1.7956 -4.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7171 -0.8246 -5.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7116 -2.0218 -3.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6993 -1.6904 -1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 3.0894 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4302 3.1722 -1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4689 4.0584 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 3.3722 1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4328 1.2743 1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7754 2.8098 2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7811 3.1194 1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2784 0.0980 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5612 2.0454 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0552 0.6948 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2517 0.5782 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2508 -0.7775 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4329 -0.7789 1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8366 0.7420 2.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9496 1.0010 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2822 -1.6064 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9367 -1.1288 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1036 -0.0793 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6970 -0.0843 3.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0370 -0.8387 2.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6559 -2.4026 2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0514 -2.8472 3.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5988 -2.1017 3.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7037 -3.0537 1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6734 -1.2444 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0252 -0.8942 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1631 -2.9512 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6768 -1.6058 -2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7661 -0.4605 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2980 -2.1202 -1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1719 -2.0368 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3084 -0.6821 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4871 -0.1202 1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1130 -0.4211 2.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9565 1.6289 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9826 2.8756 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7336 1.6315 2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6549 1.2163 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1427 4.2863 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4707 3.7264 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4370 4.2622 2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 10 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 7 32 1 0 32 33 2 0 32 34 1 0 5 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 2 3 44 45 1 0 44 46 1 0 36 2 1 0 5 34 1 1 18 12 1 0 1 47 1 0 1 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 6 53 1 0 9 54 1 0 9 55 1 0 9 56 1 0 10 57 1 1 11 58 1 0 11 59 1 0 13 60 1 0 14 61 1 0 16 62 1 0 17 63 1 0 18 64 1 0 19 65 1 6 20 66 1 0 21 67 1 0 21 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 24 72 1 0 25 73 1 6 26 74 1 0 26 75 1 0 26 76 1 0 27 77 1 0 27 78 1 0 28 79 1 1 29 80 1 0 29 81 1 0 29 82 1 0 30 83 1 0 30 84 1 0 31 85 1 0 31 86 1 0 31 87 1 0 35 88 1 0 35 89 1 0 36 90 1 6 37 91 1 1 38 92 1 0 38 93 1 0 38 94 1 0 41 95 1 0 41 96 1 0 42 97 1 0 42 98 1 0 43 99 1 0 45100 1 0 45101 1 0 45102 1 0 46103 1 0 46104 1 0 46105 1 0 M END 3D SDF for NP0016788 (Pseudallicin D)Mrv1652307042107233D 105107 0 0 0 0 999 V2000 -4.6816 -3.7944 -2.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9144 -2.9205 -1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4548 -2.8875 -1.8868 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7163 -3.1707 -0.6009 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0559 -2.0689 0.3893 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7156 -0.7856 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7950 -0.1638 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 1.1230 0.1805 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9885 2.2819 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 1.0760 -0.3909 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0189 0.4503 -1.7597 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2346 0.2810 -2.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7164 1.2356 -3.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8562 1.0226 -4.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5740 -0.1357 -4.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7355 -0.3774 -4.7741 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1377 -1.1061 -3.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0022 -0.8948 -2.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 2.4196 -0.4664 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0814 2.2698 -0.9722 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9191 3.0885 0.8640 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8010 2.3021 1.7959 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2025 2.1750 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 1.0177 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2412 0.9806 0.6531 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2469 0.3222 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9737 0.1913 1.6651 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4286 -0.0063 1.5075 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9155 -0.7127 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9223 -0.7411 2.7679 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2576 -2.0688 2.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4797 -1.0184 1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3615 -0.7757 2.5139 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2487 -2.1599 1.5202 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5412 -2.1111 0.7858 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3348 -1.9310 -0.4876 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8013 -1.9160 -0.3543 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4022 -1.5285 -1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3533 -1.0138 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7398 -0.3105 1.4323 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8510 -0.9952 0.7915 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3647 -0.0589 1.8328 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0051 1.3609 1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9469 2.3120 1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3759 1.9824 1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5130 3.7103 1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2898 -4.4892 -2.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7231 -3.8821 -1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 -1.9330 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2667 -3.6993 -2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6163 -3.1393 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -4.1665 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 -0.3466 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0442 2.0072 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 2.5008 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 3.1739 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7436 0.4438 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -0.4730 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3511 1.1715 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2057 2.1764 -3.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2106 1.7956 -4.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7171 -0.8246 -5.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7116 -2.0218 -3.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6993 -1.6904 -1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 3.0894 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4302 3.1722 -1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4689 4.0584 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 3.3722 1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4328 1.2743 1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7754 2.8098 2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7811 3.1194 1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2784 0.0980 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5612 2.0454 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0552 0.6948 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2517 0.5782 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2508 -0.7775 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4329 -0.7789 1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8366 0.7420 2.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9496 1.0010 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2822 -1.6064 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9367 -1.1288 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1036 -0.0793 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6970 -0.0843 3.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0370 -0.8387 2.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6559 -2.4026 2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0514 -2.8472 3.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5988 -2.1017 3.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7037 -3.0537 1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6734 -1.2444 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0252 -0.8942 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1631 -2.9512 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6768 -1.6058 -2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7661 -0.4605 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2980 -2.1202 -1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1719 -2.0368 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3084 -0.6821 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4871 -0.1202 1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1130 -0.4211 2.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9565 1.6289 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9826 2.8756 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7336 1.6315 2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6549 1.2163 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1427 4.2863 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4707 3.7264 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4370 4.2622 2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 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 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 7 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 5 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 3 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 36 2 1 0 0 0 0 5 34 1 1 0 0 0 18 12 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 4 51 1 0 0 0 0 4 52 1 0 0 0 0 6 53 1 0 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 9 56 1 0 0 0 0 10 57 1 1 0 0 0 11 58 1 0 0 0 0 11 59 1 0 0 0 0 13 60 1 0 0 0 0 14 61 1 0 0 0 0 16 62 1 0 0 0 0 17 63 1 0 0 0 0 18 64 1 0 0 0 0 19 65 1 6 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 6 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 28 79 1 1 0 0 0 29 80 1 0 0 0 0 29 81 1 0 0 0 0 29 82 1 0 0 0 0 30 83 1 0 0 0 0 30 84 1 0 0 0 0 31 85 1 0 0 0 0 31 86 1 0 0 0 0 31 87 1 0 0 0 0 35 88 1 0 0 0 0 35 89 1 0 0 0 0 36 90 1 6 0 0 0 37 91 1 1 0 0 0 38 92 1 0 0 0 0 38 93 1 0 0 0 0 38 94 1 0 0 0 0 41 95 1 0 0 0 0 41 96 1 0 0 0 0 42 97 1 0 0 0 0 42 98 1 0 0 0 0 43 99 1 0 0 0 0 45100 1 0 0 0 0 45101 1 0 0 0 0 45102 1 0 0 0 0 46103 1 0 0 0 0 46104 1 0 0 0 0 46105 1 0 0 0 0 M END > <DATABASE_ID> NP0016788 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N(C1=C([H])[C@]2(OC1=O)C([H])([H])C([H])([H])C(=C([H])[H])[C@]([H])(C2([H])[H])[C@@]([H])(C(=O)C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C40H59NO5/c1-9-28(4)23-29(5)14-10-11-15-38(44)35(24-32-17-19-33(42)20-18-32)41(8)36-26-40(46-39(36)45)22-21-30(6)34(25-40)31(7)37(43)16-12-13-27(2)3/h10,13-14,17-20,26,28-29,31,34-35,38,42,44H,6,9,11-12,15-16,21-25H2,1-5,7-8H3/b14-10+/t28-,29+,31+,34+,35+,38-,40+/m1/s1 > <INCHI_KEY> VIDGNJPCBMOYMK-FPYCVEBQSA-N > <FORMULA> C40H59NO5 > <MOLECULAR_WEIGHT> 633.914 > <EXACT_MASS> 633.439324004 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 105 > <JCHEM_AVERAGE_POLARIZABILITY> 75.52735545254417 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (5S,7R)-3-{[(2S,3R,6E,8R,10R)-3-hydroxy-1-(4-hydroxyphenyl)-8,10-dimethyldodec-6-en-2-yl](methyl)amino}-7-[(2S)-7-methyl-3-oxooct-6-en-2-yl]-8-methylidene-1-oxaspiro[4.5]dec-3-en-2-one > <ALOGPS_LOGP> 7.27 > <JCHEM_LOGP> 9.400885781666668 > <ALOGPS_LOGS> -5.70 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.562073978256496 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.224993619796383 > <JCHEM_PKA_STRONGEST_BASIC> 2.530955600954191 > <JCHEM_POLAR_SURFACE_AREA> 87.07 > <JCHEM_REFRACTIVITY> 191.61520000000007 > <JCHEM_ROTATABLE_BOND_COUNT> 17 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.25e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (5S,7R)-3-{[(2S,3R,6E,8R,10R)-3-hydroxy-1-(4-hydroxyphenyl)-8,10-dimethyldodec-6-en-2-yl](methyl)amino}-7-[(2S)-7-methyl-3-oxooct-6-en-2-yl]-8-methylidene-1-oxaspiro[4.5]dec-3-en-2-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0016788 (Pseudallicin D)RDKit 3D 105107 0 0 0 0 0 0 0 0999 V2000 -4.6816 -3.7944 -2.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9144 -2.9205 -1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4548 -2.8875 -1.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 -3.1707 -0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0559 -2.0689 0.3893 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7156 -0.7856 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7950 -0.1638 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 1.1230 0.1805 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9885 2.2819 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 1.0760 -0.3909 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0189 0.4503 -1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2346 0.2810 -2.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7164 1.2356 -3.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8562 1.0226 -4.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5740 -0.1357 -4.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7355 -0.3774 -4.7741 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1377 -1.1061 -3.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0022 -0.8948 -2.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 2.4196 -0.4664 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0814 2.2698 -0.9722 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9191 3.0885 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8010 2.3021 1.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2025 2.1750 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 1.0177 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2412 0.9806 0.6531 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2469 0.3222 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9737 0.1913 1.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4286 -0.0063 1.5075 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9155 -0.7127 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9223 -0.7411 2.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2576 -2.0688 2.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4797 -1.0184 1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3615 -0.7757 2.5139 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2487 -2.1599 1.5202 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5412 -2.1111 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3348 -1.9310 -0.4876 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8013 -1.9160 -0.3543 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4022 -1.5285 -1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3533 -1.0138 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7398 -0.3105 1.4323 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8510 -0.9952 0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3647 -0.0589 1.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0051 1.3609 1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9469 2.3120 1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3759 1.9824 1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5130 3.7103 1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2898 -4.4892 -2.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7231 -3.8821 -1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 -1.9330 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2667 -3.6993 -2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6163 -3.1393 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -4.1665 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 -0.3466 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0442 2.0072 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 2.5008 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 3.1739 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7436 0.4438 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -0.4730 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3511 1.1715 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2057 2.1764 -3.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2106 1.7956 -4.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7171 -0.8246 -5.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7116 -2.0218 -3.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6993 -1.6904 -1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 3.0894 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4302 3.1722 -1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4689 4.0584 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 3.3722 1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4328 1.2743 1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7754 2.8098 2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7811 3.1194 1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2784 0.0980 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5612 2.0454 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0552 0.6948 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2517 0.5782 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2508 -0.7775 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4329 -0.7789 1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8366 0.7420 2.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9496 1.0010 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2822 -1.6064 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9367 -1.1288 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1036 -0.0793 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6970 -0.0843 3.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0370 -0.8387 2.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6559 -2.4026 2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0514 -2.8472 3.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5988 -2.1017 3.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7037 -3.0537 1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6734 -1.2444 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0252 -0.8942 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1631 -2.9512 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6768 -1.6058 -2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7661 -0.4605 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2980 -2.1202 -1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1719 -2.0368 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3084 -0.6821 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4871 -0.1202 1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1130 -0.4211 2.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9565 1.6289 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9826 2.8756 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7336 1.6315 2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6549 1.2163 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1427 4.2863 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4707 3.7264 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4370 4.2622 2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 10 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 7 32 1 0 32 33 2 0 32 34 1 0 5 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 2 3 44 45 1 0 44 46 1 0 36 2 1 0 5 34 1 1 18 12 1 0 1 47 1 0 1 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 6 53 1 0 9 54 1 0 9 55 1 0 9 56 1 0 10 57 1 1 11 58 1 0 11 59 1 0 13 60 1 0 14 61 1 0 16 62 1 0 17 63 1 0 18 64 1 0 19 65 1 6 20 66 1 0 21 67 1 0 21 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 24 72 1 0 25 73 1 6 26 74 1 0 26 75 1 0 26 76 1 0 27 77 1 0 27 78 1 0 28 79 1 1 29 80 1 0 29 81 1 0 29 82 1 0 30 83 1 0 30 84 1 0 31 85 1 0 31 86 1 0 31 87 1 0 35 88 1 0 35 89 1 0 36 90 1 6 37 91 1 1 38 92 1 0 38 93 1 0 38 94 1 0 41 95 1 0 41 96 1 0 42 97 1 0 42 98 1 0 43 99 1 0 45100 1 0 45101 1 0 45102 1 0 46103 1 0 46104 1 0 46105 1 0 M END PDB for NP0016788 (Pseudallicin D)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -4.682 -3.794 -2.069 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.914 -2.921 -1.507 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.455 -2.888 -1.887 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.716 -3.171 -0.601 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.056 -2.069 0.389 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.716 -0.786 -0.234 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.795 -0.164 0.472 0.00 0.00 C+0 HETATM 8 N UNK 0 -0.206 1.123 0.181 0.00 0.00 N+0 HETATM 9 C UNK 0 -0.989 2.282 0.432 0.00 0.00 C+0 HETATM 10 C UNK 0 1.150 1.076 -0.391 0.00 0.00 C+0 HETATM 11 C UNK 0 1.019 0.450 -1.760 0.00 0.00 C+0 HETATM 12 C UNK 0 2.235 0.281 -2.515 0.00 0.00 C+0 HETATM 13 C UNK 0 2.716 1.236 -3.409 0.00 0.00 C+0 HETATM 14 C UNK 0 3.856 1.023 -4.145 0.00 0.00 C+0 HETATM 15 C UNK 0 4.574 -0.136 -4.037 0.00 0.00 C+0 HETATM 16 O UNK 0 5.736 -0.377 -4.774 0.00 0.00 O+0 HETATM 17 C UNK 0 4.138 -1.106 -3.167 0.00 0.00 C+0 HETATM 18 C UNK 0 3.002 -0.895 -2.433 0.00 0.00 C+0 HETATM 19 C UNK 0 1.771 2.420 -0.466 0.00 0.00 C+0 HETATM 20 O UNK 0 3.081 2.270 -0.972 0.00 0.00 O+0 HETATM 21 C UNK 0 1.919 3.088 0.864 0.00 0.00 C+0 HETATM 22 C UNK 0 2.801 2.302 1.796 0.00 0.00 C+0 HETATM 23 C UNK 0 4.202 2.175 1.348 0.00 0.00 C+0 HETATM 24 C UNK 0 4.789 1.018 1.109 0.00 0.00 C+0 HETATM 25 C UNK 0 6.241 0.981 0.653 0.00 0.00 C+0 HETATM 26 C UNK 0 6.247 0.322 -0.693 0.00 0.00 C+0 HETATM 27 C UNK 0 6.974 0.191 1.665 0.00 0.00 C+0 HETATM 28 C UNK 0 8.429 -0.006 1.508 0.00 0.00 C+0 HETATM 29 C UNK 0 8.915 -0.713 0.294 0.00 0.00 C+0 HETATM 30 C UNK 0 8.922 -0.741 2.768 0.00 0.00 C+0 HETATM 31 C UNK 0 8.258 -2.069 2.943 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.480 -1.018 1.598 0.00 0.00 C+0 HETATM 33 O UNK 0 0.362 -0.776 2.514 0.00 0.00 O+0 HETATM 34 O UNK 0 -1.249 -2.160 1.520 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.541 -2.111 0.786 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.335 -1.931 -0.488 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.801 -1.916 -0.354 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.402 -1.529 -1.691 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.353 -1.014 0.684 0.00 0.00 C+0 HETATM 40 O UNK 0 -5.740 -0.311 1.432 0.00 0.00 O+0 HETATM 41 C UNK 0 -7.851 -0.995 0.792 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.365 -0.059 1.833 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.005 1.361 1.626 0.00 0.00 C+0 HETATM 44 C UNK 0 -8.947 2.312 1.463 0.00 0.00 C+0 HETATM 45 C UNK 0 -10.376 1.982 1.482 0.00 0.00 C+0 HETATM 46 C UNK 0 -8.513 3.710 1.263 0.00 0.00 C+0 HETATM 47 H UNK 0 -4.290 -4.489 -2.799 0.00 0.00 H+0 HETATM 48 H UNK 0 -5.723 -3.882 -1.841 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.206 -1.933 -2.348 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.267 -3.699 -2.643 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.616 -3.139 -0.732 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.040 -4.167 -0.228 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.138 -0.347 -1.165 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.044 2.007 0.074 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.165 2.501 1.515 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.757 3.174 -0.166 0.00 0.00 H+0 HETATM 57 H UNK 0 1.744 0.444 0.296 0.00 0.00 H+0 HETATM 58 H UNK 0 0.382 -0.473 -1.718 0.00 0.00 H+0 HETATM 59 H UNK 0 0.351 1.172 -2.339 0.00 0.00 H+0 HETATM 60 H UNK 0 2.206 2.176 -3.556 0.00 0.00 H+0 HETATM 61 H UNK 0 4.211 1.796 -4.843 0.00 0.00 H+0 HETATM 62 H UNK 0 5.717 -0.825 -5.694 0.00 0.00 H+0 HETATM 63 H UNK 0 4.712 -2.022 -3.087 0.00 0.00 H+0 HETATM 64 H UNK 0 2.699 -1.690 -1.760 0.00 0.00 H+0 HETATM 65 H UNK 0 1.281 3.089 -1.218 0.00 0.00 H+0 HETATM 66 H UNK 0 3.430 3.172 -1.142 0.00 0.00 H+0 HETATM 67 H UNK 0 2.469 4.058 0.657 0.00 0.00 H+0 HETATM 68 H UNK 0 0.990 3.372 1.371 0.00 0.00 H+0 HETATM 69 H UNK 0 2.433 1.274 1.998 0.00 0.00 H+0 HETATM 70 H UNK 0 2.775 2.810 2.808 0.00 0.00 H+0 HETATM 71 H UNK 0 4.781 3.119 1.209 0.00 0.00 H+0 HETATM 72 H UNK 0 4.278 0.098 1.226 0.00 0.00 H+0 HETATM 73 H UNK 0 6.561 2.045 0.601 0.00 0.00 H+0 HETATM 74 H UNK 0 7.055 0.695 -1.376 0.00 0.00 H+0 HETATM 75 H UNK 0 5.252 0.578 -1.196 0.00 0.00 H+0 HETATM 76 H UNK 0 6.251 -0.778 -0.679 0.00 0.00 H+0 HETATM 77 H UNK 0 6.433 -0.779 1.835 0.00 0.00 H+0 HETATM 78 H UNK 0 6.837 0.742 2.654 0.00 0.00 H+0 HETATM 79 H UNK 0 8.950 1.001 1.593 0.00 0.00 H+0 HETATM 80 H UNK 0 8.282 -1.606 0.116 0.00 0.00 H+0 HETATM 81 H UNK 0 9.937 -1.129 0.566 0.00 0.00 H+0 HETATM 82 H UNK 0 9.104 -0.079 -0.570 0.00 0.00 H+0 HETATM 83 H UNK 0 8.697 -0.084 3.629 0.00 0.00 H+0 HETATM 84 H UNK 0 10.037 -0.839 2.721 0.00 0.00 H+0 HETATM 85 H UNK 0 7.656 -2.403 2.087 0.00 0.00 H+0 HETATM 86 H UNK 0 9.051 -2.847 3.097 0.00 0.00 H+0 HETATM 87 H UNK 0 7.599 -2.102 3.840 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.704 -3.054 1.299 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.673 -1.244 1.438 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.025 -0.894 -0.856 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.163 -2.951 -0.117 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.677 -1.606 -2.511 0.00 0.00 H+0 HETATM 93 H UNK 0 -6.766 -0.461 -1.583 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.298 -2.120 -1.955 0.00 0.00 H+0 HETATM 95 H UNK 0 -8.172 -2.037 0.959 0.00 0.00 H+0 HETATM 96 H UNK 0 -8.308 -0.682 -0.183 0.00 0.00 H+0 HETATM 97 H UNK 0 -9.487 -0.120 1.780 0.00 0.00 H+0 HETATM 98 H UNK 0 -8.113 -0.421 2.854 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.957 1.629 1.611 0.00 0.00 H+0 HETATM 100 H UNK 0 -10.983 2.876 1.236 0.00 0.00 H+0 HETATM 101 H UNK 0 -10.734 1.632 2.488 0.00 0.00 H+0 HETATM 102 H UNK 0 -10.655 1.216 0.703 0.00 0.00 H+0 HETATM 103 H UNK 0 -9.143 4.286 0.586 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.471 3.726 0.827 0.00 0.00 H+0 HETATM 105 H UNK 0 -8.437 4.262 2.234 0.00 0.00 H+0 CONECT 1 2 47 48 CONECT 2 1 3 36 CONECT 3 2 4 49 50 CONECT 4 3 5 51 52 CONECT 5 4 6 35 34 CONECT 6 5 7 53 CONECT 7 6 8 32 CONECT 8 7 9 10 CONECT 9 8 54 55 56 CONECT 10 8 11 19 57 CONECT 11 10 12 58 59 CONECT 12 11 13 18 CONECT 13 12 14 60 CONECT 14 13 15 61 CONECT 15 14 16 17 CONECT 16 15 62 CONECT 17 15 18 63 CONECT 18 17 12 64 CONECT 19 10 20 21 65 CONECT 20 19 66 CONECT 21 19 22 67 68 CONECT 22 21 23 69 70 CONECT 23 22 24 71 CONECT 24 23 25 72 CONECT 25 24 26 27 73 CONECT 26 25 74 75 76 CONECT 27 25 28 77 78 CONECT 28 27 29 30 79 CONECT 29 28 80 81 82 CONECT 30 28 31 83 84 CONECT 31 30 85 86 87 CONECT 32 7 33 34 CONECT 33 32 CONECT 34 32 5 CONECT 35 5 36 88 89 CONECT 36 35 37 2 90 CONECT 37 36 38 39 91 CONECT 38 37 92 93 94 CONECT 39 37 40 41 CONECT 40 39 CONECT 41 39 42 95 96 CONECT 42 41 43 97 98 CONECT 43 42 44 99 CONECT 44 43 45 46 CONECT 45 44 100 101 102 CONECT 46 44 103 104 105 CONECT 47 1 CONECT 48 1 CONECT 49 3 CONECT 50 3 CONECT 51 4 CONECT 52 4 CONECT 53 6 CONECT 54 9 CONECT 55 9 CONECT 56 9 CONECT 57 10 CONECT 58 11 CONECT 59 11 CONECT 60 13 CONECT 61 14 CONECT 62 16 CONECT 63 17 CONECT 64 18 CONECT 65 19 CONECT 66 20 CONECT 67 21 CONECT 68 21 CONECT 69 22 CONECT 70 22 CONECT 71 23 CONECT 72 24 CONECT 73 25 CONECT 74 26 CONECT 75 26 CONECT 76 26 CONECT 77 27 CONECT 78 27 CONECT 79 28 CONECT 80 29 CONECT 81 29 CONECT 82 29 CONECT 83 30 CONECT 84 30 CONECT 85 31 CONECT 86 31 CONECT 87 31 CONECT 88 35 CONECT 89 35 CONECT 90 36 CONECT 91 37 CONECT 92 38 CONECT 93 38 CONECT 94 38 CONECT 95 41 CONECT 96 41 CONECT 97 42 CONECT 98 42 CONECT 99 43 CONECT 100 45 CONECT 101 45 CONECT 102 45 CONECT 103 46 CONECT 104 46 CONECT 105 46 MASTER 0 0 0 0 0 0 0 0 105 0 214 0 END SMILES for NP0016788 (Pseudallicin D)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N(C1=C([H])[C@]2(OC1=O)C([H])([H])C([H])([H])C(=C([H])[H])[C@]([H])(C2([H])[H])[C@@]([H])(C(=O)C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0016788 (Pseudallicin D)InChI=1S/C40H59NO5/c1-9-28(4)23-29(5)14-10-11-15-38(44)35(24-32-17-19-33(42)20-18-32)41(8)36-26-40(46-39(36)45)22-21-30(6)34(25-40)31(7)37(43)16-12-13-27(2)3/h10,13-14,17-20,26,28-29,31,34-35,38,42,44H,6,9,11-12,15-16,21-25H2,1-5,7-8H3/b14-10+/t28-,29+,31+,34+,35+,38-,40+/m1/s1 3D Structure for NP0016788 (Pseudallicin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C40H59NO5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 633.9140 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 633.43932 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (5S,7R)-3-{[(2S,3R,6E,8R,10R)-3-hydroxy-1-(4-hydroxyphenyl)-8,10-dimethyldodec-6-en-2-yl](methyl)amino}-7-[(2S)-7-methyl-3-oxooct-6-en-2-yl]-8-methylidene-1-oxaspiro[4.5]dec-3-en-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (5S,7R)-3-{[(2S,3R,6E,8R,10R)-3-hydroxy-1-(4-hydroxyphenyl)-8,10-dimethyldodec-6-en-2-yl](methyl)amino}-7-[(2S)-7-methyl-3-oxooct-6-en-2-yl]-8-methylidene-1-oxaspiro[4.5]dec-3-en-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@@H](C)C[C@@H](C)C=CCC[C@@H](O)[C@H](CC1=CC=C(O)C=C1)N(C)C1=C[C@@]2(CCC(=C)[C@H](C2)[C@H](C)C(=O)CCC=C(C)C)OC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C40H59NO5/c1-9-28(4)23-29(5)14-10-11-15-38(44)35(24-32-17-19-33(42)20-18-32)41(8)36-26-40(46-39(36)45)22-21-30(6)34(25-40)31(7)37(43)16-12-13-27(2)3/h10,13-14,17-20,26,28-29,31,34-35,38,42,44H,6,9,11-12,15-16,21-25H2,1-5,7-8H3/t28-,29+,31+,34+,35+,38-,40+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VIDGNJPCBMOYMK-FPYCVEBQSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA023840 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78439318 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139591064 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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