Showing NP-Card for Chrysogeamide B (NP0019064)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 04:36:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:29:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0019064 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Chrysogeamide B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Chrysogeamide B is found in Penicillium and Penicillium chrysogenum. It was first documented in 2019 (PMID: 30609359). Based on a literature review very few articles have been published on Chrysogeamide B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0019064 (Chrysogeamide B)Mrv1652307042107433D 101101 0 0 0 0 999 V2000 9.4547 2.1058 -0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0378 1.8488 0.6183 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3341 0.5425 0.8016 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0603 0.4673 -0.0419 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3729 -0.8599 0.1594 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1113 -1.0044 -0.6369 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0748 0.0340 -0.2983 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6249 0.0310 1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 -0.0575 -1.3257 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9077 0.9762 -1.0046 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9841 1.2494 -2.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 1.1828 -3.3259 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3927 1.6162 -1.8939 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8016 2.0553 -0.5737 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4866 3.3738 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0152 4.2209 -1.4243 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5571 3.7113 0.2465 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7599 2.8853 0.4501 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8736 3.9398 0.5368 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4875 4.8342 1.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2158 3.3946 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9440 2.0163 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4763 2.5403 -1.8139 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5136 0.7577 -0.8713 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5159 -0.4195 -0.0853 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7794 -0.7385 0.6775 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0090 -0.9718 -0.1279 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4513 0.1641 -0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9041 -2.2273 -0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3684 -0.6469 0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4714 -0.2099 2.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1498 -1.2957 0.5198 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0799 -2.2645 -0.5396 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7025 -1.5264 -1.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1779 -3.4123 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 -4.4323 0.2886 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1815 -3.5144 -0.5252 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2465 -2.6354 -0.0619 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9779 -3.3001 1.1175 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0063 -3.5507 2.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 -4.6394 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2352 -2.4705 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7693 -3.5532 -1.5347 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5091 -1.2800 -1.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6814 1.1622 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4180 2.6932 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6470 2.6805 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4161 2.6550 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9580 1.8081 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9881 -0.2855 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1110 0.4141 1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2762 0.6038 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3927 1.2468 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2367 -1.0909 1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0833 -1.6390 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3484 -0.9441 -1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6918 -1.9949 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5563 1.0486 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2638 -0.5749 1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6081 1.0840 1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 -0.3347 1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4546 0.3735 -2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 0.6247 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 1.9423 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 1.5622 -2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 1.2890 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 2.1192 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 4.6428 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6028 2.3990 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8138 4.5189 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 4.3406 2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0794 5.7728 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3842 5.1192 2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7091 4.0506 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1971 2.4000 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9122 3.4069 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0587 0.6649 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4981 -1.3191 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5512 -1.6414 1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0307 0.0484 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8222 -1.2057 0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5637 0.3305 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9925 1.1031 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2833 -0.0221 -2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3919 -3.0403 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4759 -1.9687 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9488 -2.5534 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2654 -1.0636 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 -2.6506 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 -0.5325 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 -1.3505 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 -2.1172 -2.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5204 -4.3267 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8895 -1.6700 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 -2.7014 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5104 -3.5080 3.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1380 -2.8573 2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6011 -4.5741 2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6191 -4.5628 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -5.1770 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 -5.3355 1.6120 H 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 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 22 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 27 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 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 38 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 9 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 48 1 0 0 0 0 2 49 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 5 54 1 0 0 0 0 5 55 1 0 0 0 0 6 56 1 0 0 0 0 6 57 1 0 0 0 0 7 58 1 6 0 0 0 8 59 1 0 0 0 0 8 60 1 0 0 0 0 8 61 1 0 0 0 0 9 62 1 6 0 0 0 10 63 1 0 0 0 0 10 64 1 0 0 0 0 13 65 1 0 0 0 0 14 66 1 0 0 0 0 14 67 1 0 0 0 0 17 68 1 0 0 0 0 18 69 1 1 0 0 0 19 70 1 6 0 0 0 20 71 1 0 0 0 0 20 72 1 0 0 0 0 20 73 1 0 0 0 0 21 74 1 0 0 0 0 21 75 1 0 0 0 0 21 76 1 0 0 0 0 24 77 1 0 0 0 0 25 78 1 6 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 27 81 1 1 0 0 0 28 82 1 0 0 0 0 28 83 1 0 0 0 0 28 84 1 0 0 0 0 29 85 1 0 0 0 0 29 86 1 0 0 0 0 29 87 1 0 0 0 0 32 88 1 0 0 0 0 33 89 1 6 0 0 0 34 90 1 0 0 0 0 34 91 1 0 0 0 0 34 92 1 0 0 0 0 37 93 1 0 0 0 0 38 94 1 1 0 0 0 39 95 1 1 0 0 0 40 96 1 0 0 0 0 40 97 1 0 0 0 0 40 98 1 0 0 0 0 41 99 1 0 0 0 0 41100 1 0 0 0 0 41101 1 0 0 0 0 M END 3D MOL for NP0019064 (Chrysogeamide B)RDKit 3D 101101 0 0 0 0 0 0 0 0999 V2000 9.4547 2.1058 -0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0378 1.8488 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3341 0.5425 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0603 0.4673 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3729 -0.8599 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1113 -1.0044 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0748 0.0340 -0.2983 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6249 0.0310 1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 -0.0575 -1.3257 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9077 0.9762 -1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 1.2494 -2.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 1.1828 -3.3259 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3927 1.6162 -1.8939 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8016 2.0553 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4866 3.3738 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0152 4.2209 -1.4243 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5571 3.7113 0.2465 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7599 2.8853 0.4501 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8736 3.9398 0.5368 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4875 4.8342 1.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2158 3.3946 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9440 2.0163 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4763 2.5403 -1.8139 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5136 0.7577 -0.8713 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5159 -0.4195 -0.0853 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7794 -0.7385 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0090 -0.9718 -0.1279 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4513 0.1641 -0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9041 -2.2273 -0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3684 -0.6469 0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4714 -0.2099 2.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1498 -1.2957 0.5198 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0799 -2.2645 -0.5396 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7025 -1.5264 -1.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1779 -3.4123 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 -4.4323 0.2886 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1815 -3.5144 -0.5252 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2465 -2.6354 -0.0619 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9779 -3.3001 1.1175 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0063 -3.5507 2.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 -4.6394 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2352 -2.4705 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7693 -3.5532 -1.5347 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5091 -1.2800 -1.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6814 1.1622 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4180 2.6932 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6470 2.6805 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4161 2.6550 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9580 1.8081 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9881 -0.2855 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1110 0.4141 1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2762 0.6038 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3927 1.2468 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2367 -1.0909 1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0833 -1.6390 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3484 -0.9441 -1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6918 -1.9949 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5563 1.0486 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2638 -0.5749 1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6081 1.0840 1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 -0.3347 1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4546 0.3735 -2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 0.6247 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 1.9423 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 1.5622 -2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 1.2890 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 2.1192 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 4.6428 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6028 2.3990 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8138 4.5189 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 4.3406 2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0794 5.7728 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3842 5.1192 2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7091 4.0506 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1971 2.4000 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9122 3.4069 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0587 0.6649 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4981 -1.3191 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5512 -1.6414 1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0307 0.0484 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8222 -1.2057 0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5637 0.3305 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9925 1.1031 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2833 -0.0221 -2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3919 -3.0403 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4759 -1.9687 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9488 -2.5534 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2654 -1.0636 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 -2.6506 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 -0.5325 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 -1.3505 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 -2.1172 -2.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5204 -4.3267 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8895 -1.6700 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 -2.7014 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5104 -3.5080 3.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1380 -2.8573 2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6011 -4.5741 2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6191 -4.5628 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -5.1770 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 -5.3355 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 18 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 25 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 38 42 1 0 42 43 2 0 42 44 1 0 44 9 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 0 6 57 1 0 7 58 1 6 8 59 1 0 8 60 1 0 8 61 1 0 9 62 1 6 10 63 1 0 10 64 1 0 13 65 1 0 14 66 1 0 14 67 1 0 17 68 1 0 18 69 1 1 19 70 1 6 20 71 1 0 20 72 1 0 20 73 1 0 21 74 1 0 21 75 1 0 21 76 1 0 24 77 1 0 25 78 1 6 26 79 1 0 26 80 1 0 27 81 1 1 28 82 1 0 28 83 1 0 28 84 1 0 29 85 1 0 29 86 1 0 29 87 1 0 32 88 1 0 33 89 1 6 34 90 1 0 34 91 1 0 34 92 1 0 37 93 1 0 38 94 1 1 39 95 1 1 40 96 1 0 40 97 1 0 40 98 1 0 41 99 1 0 41100 1 0 41101 1 0 M END 3D SDF for NP0019064 (Chrysogeamide B)Mrv1652307042107433D 101101 0 0 0 0 999 V2000 9.4547 2.1058 -0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0378 1.8488 0.6183 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3341 0.5425 0.8016 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0603 0.4673 -0.0419 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3729 -0.8599 0.1594 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1113 -1.0044 -0.6369 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0748 0.0340 -0.2983 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6249 0.0310 1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 -0.0575 -1.3257 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9077 0.9762 -1.0046 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9841 1.2494 -2.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 1.1828 -3.3259 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3927 1.6162 -1.8939 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8016 2.0553 -0.5737 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4866 3.3738 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0152 4.2209 -1.4243 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5571 3.7113 0.2465 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7599 2.8853 0.4501 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8736 3.9398 0.5368 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4875 4.8342 1.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2158 3.3946 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9440 2.0163 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4763 2.5403 -1.8139 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5136 0.7577 -0.8713 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5159 -0.4195 -0.0853 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7794 -0.7385 0.6775 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0090 -0.9718 -0.1279 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4513 0.1641 -0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9041 -2.2273 -0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3684 -0.6469 0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4714 -0.2099 2.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1498 -1.2957 0.5198 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0799 -2.2645 -0.5396 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7025 -1.5264 -1.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1779 -3.4123 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 -4.4323 0.2886 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1815 -3.5144 -0.5252 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2465 -2.6354 -0.0619 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9779 -3.3001 1.1175 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0063 -3.5507 2.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 -4.6394 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2352 -2.4705 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7693 -3.5532 -1.5347 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5091 -1.2800 -1.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6814 1.1622 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4180 2.6932 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6470 2.6805 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4161 2.6550 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9580 1.8081 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9881 -0.2855 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1110 0.4141 1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2762 0.6038 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3927 1.2468 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2367 -1.0909 1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0833 -1.6390 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3484 -0.9441 -1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6918 -1.9949 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5563 1.0486 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2638 -0.5749 1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6081 1.0840 1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 -0.3347 1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4546 0.3735 -2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 0.6247 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 1.9423 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 1.5622 -2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 1.2890 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 2.1192 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 4.6428 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6028 2.3990 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8138 4.5189 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 4.3406 2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0794 5.7728 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3842 5.1192 2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7091 4.0506 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1971 2.4000 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9122 3.4069 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0587 0.6649 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4981 -1.3191 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5512 -1.6414 1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0307 0.0484 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8222 -1.2057 0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5637 0.3305 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9925 1.1031 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2833 -0.0221 -2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3919 -3.0403 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4759 -1.9687 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9488 -2.5534 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2654 -1.0636 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 -2.6506 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 -0.5325 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 -1.3505 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 -2.1172 -2.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5204 -4.3267 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8895 -1.6700 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 -2.7014 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5104 -3.5080 3.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1380 -2.8573 2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6011 -4.5741 2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6191 -4.5628 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -5.1770 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 -5.3355 1.6120 H 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 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 22 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 27 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 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 38 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 9 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 48 1 0 0 0 0 2 49 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 5 54 1 0 0 0 0 5 55 1 0 0 0 0 6 56 1 0 0 0 0 6 57 1 0 0 0 0 7 58 1 6 0 0 0 8 59 1 0 0 0 0 8 60 1 0 0 0 0 8 61 1 0 0 0 0 9 62 1 6 0 0 0 10 63 1 0 0 0 0 10 64 1 0 0 0 0 13 65 1 0 0 0 0 14 66 1 0 0 0 0 14 67 1 0 0 0 0 17 68 1 0 0 0 0 18 69 1 1 0 0 0 19 70 1 6 0 0 0 20 71 1 0 0 0 0 20 72 1 0 0 0 0 20 73 1 0 0 0 0 21 74 1 0 0 0 0 21 75 1 0 0 0 0 21 76 1 0 0 0 0 24 77 1 0 0 0 0 25 78 1 6 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 27 81 1 1 0 0 0 28 82 1 0 0 0 0 28 83 1 0 0 0 0 28 84 1 0 0 0 0 29 85 1 0 0 0 0 29 86 1 0 0 0 0 29 87 1 0 0 0 0 32 88 1 0 0 0 0 33 89 1 6 0 0 0 34 90 1 0 0 0 0 34 91 1 0 0 0 0 34 92 1 0 0 0 0 37 93 1 0 0 0 0 38 94 1 1 0 0 0 39 95 1 1 0 0 0 40 96 1 0 0 0 0 40 97 1 0 0 0 0 40 98 1 0 0 0 0 41 99 1 0 0 0 0 41100 1 0 0 0 0 41101 1 0 0 0 0 M END > <DATABASE_ID> NP0019064 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N1C(=O)C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C32H57N5O7/c1-10-11-12-13-14-21(8)24-16-25(38)33-17-26(39)36-27(19(4)5)31(42)35-23(15-18(2)3)30(41)34-22(9)29(40)37-28(20(6)7)32(43)44-24/h18-24,27-28H,10-17H2,1-9H3,(H,33,38)(H,34,41)(H,35,42)(H,36,39)(H,37,40)/t21-,22-,23+,24-,27-,28-/m0/s1 > <INCHI_KEY> OSDSZHQNFBBDRR-MIABJUDESA-N > <FORMULA> C32H57N5O7 > <MOLECULAR_WEIGHT> 623.836 > <EXACT_MASS> 623.425799195 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 101 > <JCHEM_AVERAGE_POLARIZABILITY> 69.89366134102244 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S,6S,9R,12S,19S)-6-methyl-9-(2-methylpropyl)-19-[(2S)-octan-2-yl]-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone > <ALOGPS_LOGP> 3.36 > <JCHEM_LOGP> 3.1655450416666646 > <ALOGPS_LOGS> -4.29 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.206455494143245 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.764657991784386 > <JCHEM_PKA_STRONGEST_BASIC> -2.0766371626627067 > <JCHEM_POLAR_SURFACE_AREA> 171.79999999999998 > <JCHEM_REFRACTIVITY> 165.63040000000007 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.19e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S,6S,9R,12S,19S)-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-19-[(2S)-octan-2-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0019064 (Chrysogeamide B)RDKit 3D 101101 0 0 0 0 0 0 0 0999 V2000 9.4547 2.1058 -0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0378 1.8488 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3341 0.5425 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0603 0.4673 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3729 -0.8599 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1113 -1.0044 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0748 0.0340 -0.2983 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6249 0.0310 1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 -0.0575 -1.3257 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9077 0.9762 -1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 1.2494 -2.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 1.1828 -3.3259 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3927 1.6162 -1.8939 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8016 2.0553 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4866 3.3738 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0152 4.2209 -1.4243 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5571 3.7113 0.2465 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7599 2.8853 0.4501 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8736 3.9398 0.5368 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4875 4.8342 1.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2158 3.3946 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9440 2.0163 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4763 2.5403 -1.8139 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5136 0.7577 -0.8713 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5159 -0.4195 -0.0853 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7794 -0.7385 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0090 -0.9718 -0.1279 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4513 0.1641 -0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9041 -2.2273 -0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3684 -0.6469 0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4714 -0.2099 2.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1498 -1.2957 0.5198 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0799 -2.2645 -0.5396 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7025 -1.5264 -1.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1779 -3.4123 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 -4.4323 0.2886 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1815 -3.5144 -0.5252 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2465 -2.6354 -0.0619 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9779 -3.3001 1.1175 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0063 -3.5507 2.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 -4.6394 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2352 -2.4705 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7693 -3.5532 -1.5347 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5091 -1.2800 -1.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6814 1.1622 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4180 2.6932 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6470 2.6805 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4161 2.6550 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9580 1.8081 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9881 -0.2855 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1110 0.4141 1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2762 0.6038 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3927 1.2468 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2367 -1.0909 1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0833 -1.6390 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3484 -0.9441 -1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6918 -1.9949 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5563 1.0486 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2638 -0.5749 1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6081 1.0840 1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 -0.3347 1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4546 0.3735 -2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 0.6247 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 1.9423 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 1.5622 -2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 1.2890 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 2.1192 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 4.6428 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6028 2.3990 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8138 4.5189 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 4.3406 2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0794 5.7728 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3842 5.1192 2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7091 4.0506 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1971 2.4000 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9122 3.4069 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0587 0.6649 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4981 -1.3191 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5512 -1.6414 1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0307 0.0484 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8222 -1.2057 0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5637 0.3305 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9925 1.1031 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2833 -0.0221 -2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3919 -3.0403 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4759 -1.9687 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9488 -2.5534 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2654 -1.0636 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 -2.6506 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 -0.5325 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 -1.3505 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 -2.1172 -2.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5204 -4.3267 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8895 -1.6700 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 -2.7014 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5104 -3.5080 3.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1380 -2.8573 2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6011 -4.5741 2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6191 -4.5628 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -5.1770 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 -5.3355 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 18 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 25 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 38 42 1 0 42 43 2 0 42 44 1 0 44 9 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 0 6 57 1 0 7 58 1 6 8 59 1 0 8 60 1 0 8 61 1 0 9 62 1 6 10 63 1 0 10 64 1 0 13 65 1 0 14 66 1 0 14 67 1 0 17 68 1 0 18 69 1 1 19 70 1 6 20 71 1 0 20 72 1 0 20 73 1 0 21 74 1 0 21 75 1 0 21 76 1 0 24 77 1 0 25 78 1 6 26 79 1 0 26 80 1 0 27 81 1 1 28 82 1 0 28 83 1 0 28 84 1 0 29 85 1 0 29 86 1 0 29 87 1 0 32 88 1 0 33 89 1 6 34 90 1 0 34 91 1 0 34 92 1 0 37 93 1 0 38 94 1 1 39 95 1 1 40 96 1 0 40 97 1 0 40 98 1 0 41 99 1 0 41100 1 0 41101 1 0 M END PDB for NP0019064 (Chrysogeamide B)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 9.455 2.106 -0.800 0.00 0.00 C+0 HETATM 2 C UNK 0 9.038 1.849 0.618 0.00 0.00 C+0 HETATM 3 C UNK 0 8.334 0.543 0.802 0.00 0.00 C+0 HETATM 4 C UNK 0 7.060 0.467 -0.042 0.00 0.00 C+0 HETATM 5 C UNK 0 6.373 -0.860 0.159 0.00 0.00 C+0 HETATM 6 C UNK 0 5.111 -1.004 -0.637 0.00 0.00 C+0 HETATM 7 C UNK 0 4.075 0.034 -0.298 0.00 0.00 C+0 HETATM 8 C UNK 0 3.625 0.031 1.115 0.00 0.00 C+0 HETATM 9 C UNK 0 2.972 -0.058 -1.326 0.00 0.00 C+0 HETATM 10 C UNK 0 1.908 0.976 -1.005 0.00 0.00 C+0 HETATM 11 C UNK 0 0.984 1.249 -2.105 0.00 0.00 C+0 HETATM 12 O UNK 0 1.330 1.183 -3.326 0.00 0.00 O+0 HETATM 13 N UNK 0 -0.393 1.616 -1.894 0.00 0.00 N+0 HETATM 14 C UNK 0 -0.802 2.055 -0.574 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.487 3.374 -0.580 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.015 4.221 -1.424 0.00 0.00 O+0 HETATM 17 N UNK 0 -2.557 3.711 0.247 0.00 0.00 N+0 HETATM 18 C UNK 0 -3.760 2.885 0.450 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.874 3.940 0.537 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.487 4.834 1.724 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.216 3.395 0.833 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.944 2.016 -0.714 0.00 0.00 C+0 HETATM 23 O UNK 0 -3.476 2.540 -1.814 0.00 0.00 O+0 HETATM 24 N UNK 0 -4.514 0.758 -0.871 0.00 0.00 N+0 HETATM 25 C UNK 0 -4.516 -0.420 -0.085 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.779 -0.739 0.678 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.009 -0.972 -0.128 0.00 0.00 C+0 HETATM 28 C UNK 0 -7.451 0.164 -0.964 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.904 -2.227 -0.987 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.368 -0.647 0.813 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.471 -0.210 2.013 0.00 0.00 O+0 HETATM 32 N UNK 0 -2.150 -1.296 0.520 0.00 0.00 N+0 HETATM 33 C UNK 0 -2.080 -2.264 -0.540 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.702 -1.526 -1.812 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.178 -3.412 -0.262 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.738 -4.432 0.289 0.00 0.00 O+0 HETATM 37 N UNK 0 0.182 -3.514 -0.525 0.00 0.00 N+0 HETATM 38 C UNK 0 1.246 -2.635 -0.062 0.00 0.00 C+0 HETATM 39 C UNK 0 1.978 -3.300 1.117 0.00 0.00 C+0 HETATM 40 C UNK 0 1.006 -3.551 2.251 0.00 0.00 C+0 HETATM 41 C UNK 0 2.563 -4.639 0.722 0.00 0.00 C+0 HETATM 42 C UNK 0 2.235 -2.470 -1.157 0.00 0.00 C+0 HETATM 43 O UNK 0 2.769 -3.553 -1.535 0.00 0.00 O+0 HETATM 44 O UNK 0 2.509 -1.280 -1.671 0.00 0.00 O+0 HETATM 45 H UNK 0 9.681 1.162 -1.323 0.00 0.00 H+0 HETATM 46 H UNK 0 10.418 2.693 -0.767 0.00 0.00 H+0 HETATM 47 H UNK 0 8.647 2.680 -1.294 0.00 0.00 H+0 HETATM 48 H UNK 0 8.416 2.655 1.044 0.00 0.00 H+0 HETATM 49 H UNK 0 9.958 1.808 1.254 0.00 0.00 H+0 HETATM 50 H UNK 0 8.988 -0.286 0.486 0.00 0.00 H+0 HETATM 51 H UNK 0 8.111 0.414 1.870 0.00 0.00 H+0 HETATM 52 H UNK 0 7.276 0.604 -1.106 0.00 0.00 H+0 HETATM 53 H UNK 0 6.393 1.247 0.376 0.00 0.00 H+0 HETATM 54 H UNK 0 6.237 -1.091 1.244 0.00 0.00 H+0 HETATM 55 H UNK 0 7.083 -1.639 -0.220 0.00 0.00 H+0 HETATM 56 H UNK 0 5.348 -0.944 -1.698 0.00 0.00 H+0 HETATM 57 H UNK 0 4.692 -1.995 -0.411 0.00 0.00 H+0 HETATM 58 H UNK 0 4.556 1.049 -0.478 0.00 0.00 H+0 HETATM 59 H UNK 0 4.264 -0.575 1.792 0.00 0.00 H+0 HETATM 60 H UNK 0 3.608 1.084 1.517 0.00 0.00 H+0 HETATM 61 H UNK 0 2.602 -0.335 1.252 0.00 0.00 H+0 HETATM 62 H UNK 0 3.455 0.374 -2.272 0.00 0.00 H+0 HETATM 63 H UNK 0 1.409 0.625 -0.081 0.00 0.00 H+0 HETATM 64 H UNK 0 2.399 1.942 -0.735 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.073 1.562 -2.681 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.446 1.289 -0.097 0.00 0.00 H+0 HETATM 67 H UNK 0 0.090 2.119 0.114 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.476 4.643 0.756 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.603 2.399 1.411 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.814 4.519 -0.407 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.790 4.341 2.406 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.079 5.773 1.309 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.384 5.119 2.309 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.709 4.051 1.611 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.197 2.400 1.278 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.912 3.407 -0.034 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.059 0.665 -1.817 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.498 -1.319 -0.841 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.551 -1.641 1.333 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.031 0.048 1.421 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.822 -1.206 0.616 0.00 0.00 H+0 HETATM 82 H UNK 0 -8.564 0.331 -0.786 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.992 1.103 -0.623 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.283 -0.022 -2.049 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.392 -3.040 -0.474 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.476 -1.969 -1.982 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.949 -2.553 -1.185 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.265 -1.064 1.095 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.103 -2.651 -0.718 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.193 -0.533 -1.827 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.608 -1.351 -1.757 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.920 -2.117 -2.714 0.00 0.00 H+0 HETATM 93 H UNK 0 0.520 -4.327 -1.131 0.00 0.00 H+0 HETATM 94 H UNK 0 0.890 -1.670 0.273 0.00 0.00 H+0 HETATM 95 H UNK 0 2.796 -2.701 1.506 0.00 0.00 H+0 HETATM 96 H UNK 0 1.510 -3.508 3.241 0.00 0.00 H+0 HETATM 97 H UNK 0 0.138 -2.857 2.209 0.00 0.00 H+0 HETATM 98 H UNK 0 0.601 -4.574 2.130 0.00 0.00 H+0 HETATM 99 H UNK 0 3.619 -4.563 0.392 0.00 0.00 H+0 HETATM 100 H UNK 0 2.004 -5.177 -0.040 0.00 0.00 H+0 HETATM 101 H UNK 0 2.595 -5.335 1.612 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 1 3 48 49 CONECT 3 2 4 50 51 CONECT 4 3 5 52 53 CONECT 5 4 6 54 55 CONECT 6 5 7 56 57 CONECT 7 6 8 9 58 CONECT 8 7 59 60 61 CONECT 9 7 10 44 62 CONECT 10 9 11 63 64 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 65 CONECT 14 13 15 66 67 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 68 CONECT 18 17 19 22 69 CONECT 19 18 20 21 70 CONECT 20 19 71 72 73 CONECT 21 19 74 75 76 CONECT 22 18 23 24 CONECT 23 22 CONECT 24 22 25 77 CONECT 25 24 26 30 78 CONECT 26 25 27 79 80 CONECT 27 26 28 29 81 CONECT 28 27 82 83 84 CONECT 29 27 85 86 87 CONECT 30 25 31 32 CONECT 31 30 CONECT 32 30 33 88 CONECT 33 32 34 35 89 CONECT 34 33 90 91 92 CONECT 35 33 36 37 CONECT 36 35 CONECT 37 35 38 93 CONECT 38 37 39 42 94 CONECT 39 38 40 41 95 CONECT 40 39 96 97 98 CONECT 41 39 99 100 101 CONECT 42 38 43 44 CONECT 43 42 CONECT 44 42 9 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 2 CONECT 49 2 CONECT 50 3 CONECT 51 3 CONECT 52 4 CONECT 53 4 CONECT 54 5 CONECT 55 5 CONECT 56 6 CONECT 57 6 CONECT 58 7 CONECT 59 8 CONECT 60 8 CONECT 61 8 CONECT 62 9 CONECT 63 10 CONECT 64 10 CONECT 65 13 CONECT 66 14 CONECT 67 14 CONECT 68 17 CONECT 69 18 CONECT 70 19 CONECT 71 20 CONECT 72 20 CONECT 73 20 CONECT 74 21 CONECT 75 21 CONECT 76 21 CONECT 77 24 CONECT 78 25 CONECT 79 26 CONECT 80 26 CONECT 81 27 CONECT 82 28 CONECT 83 28 CONECT 84 28 CONECT 85 29 CONECT 86 29 CONECT 87 29 CONECT 88 32 CONECT 89 33 CONECT 90 34 CONECT 91 34 CONECT 92 34 CONECT 93 37 CONECT 94 38 CONECT 95 39 CONECT 96 40 CONECT 97 40 CONECT 98 40 CONECT 99 41 CONECT 100 41 CONECT 101 41 MASTER 0 0 0 0 0 0 0 0 101 0 202 0 END SMILES for NP0019064 (Chrysogeamide B)[H]N1C(=O)C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0019064 (Chrysogeamide B)InChI=1S/C32H57N5O7/c1-10-11-12-13-14-21(8)24-16-25(38)33-17-26(39)36-27(19(4)5)31(42)35-23(15-18(2)3)30(41)34-22(9)29(40)37-28(20(6)7)32(43)44-24/h18-24,27-28H,10-17H2,1-9H3,(H,33,38)(H,34,41)(H,35,42)(H,36,39)(H,37,40)/t21-,22-,23+,24-,27-,28-/m0/s1 3D Structure for NP0019064 (Chrysogeamide B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C32H57N5O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 623.8360 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 623.42580 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S,6S,9R,12S,19S)-6-methyl-9-(2-methylpropyl)-19-[(2S)-octan-2-yl]-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S,6S,9R,12S,19S)-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-19-[(2S)-octan-2-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H57N5O7/c1-10-11-12-13-14-21(8)24-16-25(38)33-17-26(39)36-27(19(4)5)31(42)35-23(15-18(2)3)30(41)34-22(9)29(40)37-28(20(6)7)32(43)44-24/h18-24,27-28H,10-17H2,1-9H3,(H,33,38)(H,34,41)(H,35,42)(H,36,39)(H,37,40)/t21-,22-,23+,24-,27-,28-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OSDSZHQNFBBDRR-MIABJUDESA-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 | NPA025574 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 71116013 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 146682063 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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