Showing NP-Card for Agrimol B (NP0138987)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 19:34:35 UTC | |||||||||||||||
Updated at | 2022-06-29 19:34:35 UTC | |||||||||||||||
NP-MRD ID | NP0138987 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Agrimol B | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0138987 (Agrimol B)Mrv1652306292221342D 49 51 0 0 1 0 999 V2000 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7645 -3.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0934 -3.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 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 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 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 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 17 27 1 0 0 0 0 16 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 33 36 1 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 31 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 30 44 1 0 0 0 0 15 45 1 0 0 0 0 9 46 1 0 0 0 0 8 47 1 0 0 0 0 7 48 1 0 0 0 0 48 49 1 0 0 0 0 M END 3D MOL for NP0138987 (Agrimol B)RDKit 3D 95 97 0 0 0 0 0 0 0 0999 V2000 -8.1787 2.9134 2.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2379 1.8779 2.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4291 1.8506 0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5807 0.8981 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0972 -0.2468 -0.4164 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1897 1.1157 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4873 0.0976 -1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0257 -1.0969 -1.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1223 0.2303 -1.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4295 -0.8578 -2.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 -1.4092 -1.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0147 -1.1588 -2.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1389 -0.3914 -3.4234 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2126 -1.6756 -1.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5196 -1.4857 -2.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5994 -0.8726 -1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6816 -1.6938 -1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7718 -3.0412 -1.6566 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7173 -1.1000 -0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8844 -1.9556 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7152 0.2263 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 0.7433 0.4512 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8028 0.5802 1.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6728 1.0588 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5994 2.4741 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5967 3.1321 -0.6541 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6293 3.2156 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3636 4.7233 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0262 4.9864 1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 0.4452 -1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 1.3185 -1.5678 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1294 -2.4714 -0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 -2.9432 -0.1363 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0727 -2.7421 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 -3.5319 1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3961 -3.6462 1.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8234 -4.2249 1.9723 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1312 -4.7406 3.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1316 -5.5617 1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1315 -6.4105 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 -2.1877 -0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 -2.4988 0.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5027 1.4023 -1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 1.5571 -1.5856 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1660 2.4188 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4410 3.6717 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5178 2.2736 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0984 3.3633 0.3776 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5943 4.4682 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2133 3.8119 1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8651 3.2565 3.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2118 2.4886 2.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6076 0.8869 2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2078 1.9483 2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5922 2.8314 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5100 1.4133 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8885 -1.4683 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1845 -1.7099 -2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2916 -0.4760 -3.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5650 0.0479 -3.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2962 -0.7961 -3.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8272 -2.4237 -2.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1088 -3.5824 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6629 -2.5131 0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1561 -2.6548 -1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7703 -1.3271 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4675 -0.3091 2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 0.3848 2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.4742 2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5429 2.9827 1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6683 3.0182 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4427 5.0072 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2041 5.1962 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3322 5.3302 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 4.0709 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1020 5.7804 1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7588 1.0787 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8298 -3.4051 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6842 -3.6907 2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 -5.2575 3.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8348 -5.4696 3.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0049 -3.9067 3.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -5.3540 0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9186 -6.1230 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0193 -5.8488 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0527 -7.1667 0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 -7.0145 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3141 -2.2658 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6119 2.3738 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4164 3.4930 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4067 4.3153 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9580 4.2452 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0715 4.0444 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7883 5.1438 -0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3539 5.0408 0.1514 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 2 0 4 6 1 0 6 47 2 0 47 48 1 0 48 49 1 0 47 45 1 0 45 46 1 0 45 43 2 0 43 44 1 0 43 9 1 0 9 10 1 0 10 11 1 0 11 41 2 0 41 42 1 0 41 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 34 32 2 0 32 33 1 0 32 14 1 0 14 15 1 0 15 16 1 0 16 30 2 0 30 31 1 0 30 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 24 21 2 0 21 22 1 0 22 23 1 0 21 19 1 0 19 20 1 0 19 17 2 0 17 18 1 0 14 12 2 0 12 13 1 0 9 7 2 0 7 8 1 0 7 6 1 0 12 11 1 0 17 16 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 49 93 1 0 49 94 1 0 49 95 1 0 46 90 1 0 46 91 1 0 46 92 1 0 44 89 1 0 10 58 1 0 10 59 1 0 42 88 1 0 37 79 1 1 38 80 1 0 38 81 1 0 38 82 1 0 39 83 1 0 39 84 1 0 40 85 1 0 40 86 1 0 40 87 1 0 33 78 1 0 15 61 1 0 15 62 1 0 31 77 1 0 27 70 1 0 27 71 1 0 28 72 1 0 28 73 1 0 29 74 1 0 29 75 1 0 29 76 1 0 23 67 1 0 23 68 1 0 23 69 1 0 20 64 1 0 20 65 1 0 20 66 1 0 18 63 1 0 13 60 1 0 8 57 1 0 M END 3D SDF for NP0138987 (Agrimol B)Mrv1652306292221342D 49 51 0 0 1 0 999 V2000 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7645 -3.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0934 -3.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 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 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 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 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 17 27 1 0 0 0 0 16 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 33 36 1 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 31 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 30 44 1 0 0 0 0 15 45 1 0 0 0 0 9 46 1 0 0 0 0 8 47 1 0 0 0 0 7 48 1 0 0 0 0 48 49 1 0 0 0 0 M END > <DATABASE_ID> NP0138987 > <DATABASE_NAME> NP-MRD > <SMILES> CCCC(=O)C1=C(OC)C(C)=C(O)C(CC2=C(O)C(C(=O)[C@@H](C)CC)=C(O)C(CC3=C(O)C(C(=O)CCC)=C(OC)C(C)=C3O)=C2O)=C1O > <INCHI_IDENTIFIER> InChI=1S/C37H46O12/c1-9-12-23(38)25-32(44)19(29(41)17(5)36(25)48-7)14-21-31(43)22(35(47)27(34(21)46)28(40)16(4)11-3)15-20-30(42)18(6)37(49-8)26(33(20)45)24(39)13-10-2/h16,41-47H,9-15H2,1-8H3/t16-/m0/s1 > <INCHI_KEY> BVLHMPZMQVWDGX-INIZCTEOSA-N > <FORMULA> C37H46O12 > <MOLECULAR_WEIGHT> 682.763 > <EXACT_MASS> 682.298926921 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 95 > <JCHEM_AVERAGE_POLARIZABILITY> 71.54474393526209 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-1-{3,5-bis[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}-2-methylbutan-1-one > <ALOGPS_LOGP> 4.49 > <JCHEM_LOGP> 9.994619236 > <ALOGPS_LOGS> -4.74 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 7.091044612839898 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.469751398415229 > <JCHEM_PKA_STRONGEST_BASIC> -5.390331760082067 > <JCHEM_POLAR_SURFACE_AREA> 211.27999999999997 > <JCHEM_REFRACTIVITY> 185.87410000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.25e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-1-{3,5-bis[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}-2-methylbutan-1-one > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0138987 (Agrimol B)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 9.336 -2.310 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 8.002 -7.700 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 8.002 -9.240 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 6.668 -10.010 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 4.001 -6.930 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 0.000 -9.240 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 0.000 -7.700 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 3.294 -6.293 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.041 -6.293 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -6.668 -6.930 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.668 -10.010 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -8.002 -9.240 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -6.668 -11.550 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.002 -12.320 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.002 -13.860 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -4.001 -11.550 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 1.334 -11.550 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 6.668 -11.550 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 9.336 -10.010 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 11 CONECT 7 6 8 48 CONECT 8 7 9 47 CONECT 9 8 10 46 CONECT 10 9 11 13 CONECT 11 10 6 12 CONECT 12 11 CONECT 13 10 14 CONECT 14 13 15 19 CONECT 15 14 16 45 CONECT 16 15 17 28 CONECT 17 16 18 27 CONECT 18 17 19 21 CONECT 19 18 14 20 CONECT 20 19 CONECT 21 18 22 23 CONECT 22 21 CONECT 23 21 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 CONECT 27 17 CONECT 28 16 29 CONECT 29 28 30 34 CONECT 30 29 31 44 CONECT 31 30 32 39 CONECT 32 31 33 37 CONECT 33 32 34 36 CONECT 34 33 29 35 CONECT 35 34 CONECT 36 33 CONECT 37 32 38 CONECT 38 37 CONECT 39 31 40 41 CONECT 40 39 CONECT 41 39 42 CONECT 42 41 43 CONECT 43 42 CONECT 44 30 CONECT 45 15 CONECT 46 9 CONECT 47 8 CONECT 48 7 49 CONECT 49 48 MASTER 0 0 0 0 0 0 0 0 49 0 102 0 END SMILES for NP0138987 (Agrimol B)CCCC(=O)C1=C(OC)C(C)=C(O)C(CC2=C(O)C(C(=O)[C@@H](C)CC)=C(O)C(CC3=C(O)C(C(=O)CCC)=C(OC)C(C)=C3O)=C2O)=C1O INCHI for NP0138987 (Agrimol B)InChI=1S/C37H46O12/c1-9-12-23(38)25-32(44)19(29(41)17(5)36(25)48-7)14-21-31(43)22(35(47)27(34(21)46)28(40)16(4)11-3)15-20-30(42)18(6)37(49-8)26(33(20)45)24(39)13-10-2/h16,41-47H,9-15H2,1-8H3/t16-/m0/s1 3D Structure for NP0138987 (Agrimol B) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C37H46O12 | |||||||||||||||
Average Mass | 682.7630 Da | |||||||||||||||
Monoisotopic Mass | 682.29893 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | CCCC(=O)C1=C(OC)C(C)=C(O)C(CC2=C(O)C(C(=O)[C@@H](C)CC)=C(O)C(CC3=C(O)C(C(=O)CCC)=C(OC)C(C)=C3O)=C2O)=C1O | |||||||||||||||
InChI Identifier | InChI=1S/C37H46O12/c1-9-12-23(38)25-32(44)19(29(41)17(5)36(25)48-7)14-21-31(43)22(35(47)27(34(21)46)28(40)16(4)11-3)15-20-30(42)18(6)37(49-8)26(33(20)45)24(39)13-10-2/h16,41-47H,9-15H2,1-8H3/t16-/m0/s1 | |||||||||||||||
InChI Key | BVLHMPZMQVWDGX-INIZCTEOSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||
Not Available | ||||||||||||||||
Species | ||||||||||||||||
Species of Origin | Not Available | |||||||||||||||
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 |