Showing NP-Card for Torososide A (NP0139205)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 19:43:53 UTC | |||||||||||||||
Updated at | 2022-06-29 19:43:53 UTC | |||||||||||||||
NP-MRD ID | NP0139205 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Torososide A | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0139205 (Torososide A)Mrv1652306292221432D 53 59 0 0 1 0 999 V2000 5.0013 -6.1875 0.0000 C 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 4.2868 -4.9500 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 5.0013 -3.7125 0.0000 C 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 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 O 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 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -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 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 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 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 O 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 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6585 -1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 13 21 1 0 0 0 0 21 22 2 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 2 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 24 29 1 0 0 0 0 30 29 1 1 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 30 35 1 0 0 0 0 34 36 1 1 0 0 0 36 37 1 0 0 0 0 33 38 1 6 0 0 0 32 39 1 1 0 0 0 31 40 1 6 0 0 0 23 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 22 45 1 0 0 0 0 45 46 2 0 0 0 0 44 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 43 50 1 0 0 0 0 50 51 1 0 0 0 0 48 52 1 0 0 0 0 12 53 1 0 0 0 0 M END 3D MOL for NP0139205 (Torososide A)RDKit 3D 85 91 0 0 0 0 0 0 0 0999 V2000 1.9934 -0.2870 -4.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5709 -0.3209 -2.7657 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3635 -0.3805 -1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7337 -0.4171 -1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4352 -0.4772 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8103 -0.5018 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 -0.4645 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.4904 2.0239 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 -0.4053 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2584 -0.3670 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 -1.5237 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1787 -2.7460 -0.4584 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6347 -3.9107 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8528 -1.4198 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4931 -0.2052 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8431 -0.1175 -0.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7809 -1.1680 -0.1774 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2817 -1.3725 -1.4942 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9959 -2.5671 -1.4726 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5008 -2.8184 -2.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2450 -4.0194 -2.9406 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1818 -2.5104 -0.5532 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6167 -3.8296 -0.2936 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9248 -1.8658 0.7581 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1636 -1.2972 1.1606 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9690 -0.7333 0.6238 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6090 -0.1764 1.8511 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 0.9389 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3499 0.8893 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4057 2.1297 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6645 2.0794 -0.2783 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2229 3.4461 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5275 4.6030 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0371 5.8533 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7857 7.0952 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4073 5.9172 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1938 4.7471 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5436 4.9329 0.0862 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6184 3.5110 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 2.2686 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 2.2843 -0.0815 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5830 -0.5647 2.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9603 -0.5855 3.0948 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0392 -0.6027 1.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7879 -0.6626 3.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2517 -0.6908 4.4009 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1970 -0.6985 3.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8158 -0.6730 1.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3035 -0.7104 1.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0510 -0.6133 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6800 -0.5773 0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8865 -0.5153 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4826 -0.4928 -1.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 0.1161 -4.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9402 0.2600 -4.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 -1.3457 -4.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2382 -0.3985 -2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8112 -0.4610 2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1693 -4.0803 0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3714 -3.8626 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0348 -4.8347 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4055 -2.3477 -0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3674 -2.1326 0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 -3.4238 -1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6476 -2.9654 -3.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1903 -2.0247 -3.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9403 -4.6139 -3.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0028 -2.0264 -1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4855 -4.0829 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6778 -2.5823 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9341 -0.5639 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4885 0.0595 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4401 0.7882 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5969 4.5177 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1078 7.9646 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5133 7.0821 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 7.1344 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8838 6.8844 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2198 4.2343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3432 -0.6779 4.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7653 -0.7451 4.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6342 -1.7705 1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8189 -0.1746 2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6233 -0.2511 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5331 -0.5923 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 13 12 1 0 12 11 1 0 11 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 15 28 2 0 28 40 1 0 40 41 2 0 40 39 1 0 39 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 34 36 1 0 36 37 2 0 37 38 1 0 32 30 1 0 30 31 2 0 30 29 1 0 29 10 2 0 10 9 1 0 9 3 2 0 3 2 1 0 2 1 1 0 3 4 1 0 4 5 2 0 5 52 1 0 52 53 2 0 52 51 1 0 51 44 2 0 44 45 1 0 45 46 1 0 45 47 2 0 47 48 1 0 48 49 1 0 48 50 2 0 44 42 1 0 42 43 2 0 42 6 1 0 6 7 2 0 7 8 1 0 10 11 1 0 7 9 1 0 26 17 1 0 29 28 1 0 6 5 1 0 37 39 1 0 50 51 1 0 13 59 1 0 13 60 1 0 13 61 1 0 14 62 1 0 17 63 1 1 19 64 1 1 20 65 1 0 20 66 1 0 21 67 1 0 22 68 1 6 23 69 1 0 24 70 1 1 25 71 1 0 26 72 1 6 27 73 1 0 33 74 1 0 35 75 1 0 35 76 1 0 35 77 1 0 36 78 1 0 38 79 1 0 1 54 1 0 1 55 1 0 1 56 1 0 4 57 1 0 46 80 1 0 47 81 1 0 49 82 1 0 49 83 1 0 49 84 1 0 50 85 1 0 8 58 1 0 M END 3D SDF for NP0139205 (Torososide A)Mrv1652306292221432D 53 59 0 0 1 0 999 V2000 5.0013 -6.1875 0.0000 C 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 4.2868 -4.9500 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 5.0013 -3.7125 0.0000 C 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 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 O 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 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -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 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 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 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 O 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 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6585 -1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 13 21 1 0 0 0 0 21 22 2 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 2 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 24 29 1 0 0 0 0 30 29 1 1 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 30 35 1 0 0 0 0 34 36 1 1 0 0 0 36 37 1 0 0 0 0 33 38 1 6 0 0 0 32 39 1 1 0 0 0 31 40 1 6 0 0 0 23 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 22 45 1 0 0 0 0 45 46 2 0 0 0 0 44 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 43 50 1 0 0 0 0 50 51 1 0 0 0 0 48 52 1 0 0 0 0 12 53 1 0 0 0 0 M END > <DATABASE_ID> NP0139205 > <DATABASE_NAME> NP-MRD > <SMILES> COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C2C(=O)C3=C(C=C(C)C=C3O)C(=O)C2=C1C1=C(OC)C=C2C(=O)C3=C(C(O)=CC(C)=C3)C(=O)C2=C1O > <INCHI_IDENTIFIER> InChI=1S/C38H32O15/c1-12-5-14-23(17(40)7-12)33(45)25-16(30(14)42)9-19(50-3)27(35(25)47)26-20(51-4)10-21(52-38-37(49)36(48)32(44)22(11-39)53-38)28-29(26)31(43)15-6-13(2)8-18(41)24(15)34(28)46/h5-10,22,32,36-41,44,47-49H,11H2,1-4H3/t22-,32-,36+,37-,38-/m1/s1 > <INCHI_KEY> XNVMNQWWYXIURB-HFMXYEJISA-N > <FORMULA> C38H32O15 > <MOLECULAR_WEIGHT> 728.659 > <EXACT_MASS> 728.17412033 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 85 > <JCHEM_AVERAGE_POLARIZABILITY> 73.3887734069233 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1',5,8'-trihydroxy-2,3'-dimethoxy-6',7-dimethyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H,9'H,10H,10'H-[1,2'-bianthracene]-9,9',10,10'-tetrone > <ALOGPS_LOGP> 2.75 > <JCHEM_LOGP> 4.690562562666666 > <ALOGPS_LOGS> -3.58 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.744898299112318 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.135897720605832 > <JCHEM_PKA_STRONGEST_BASIC> -2.9810923462808345 > <JCHEM_POLAR_SURFACE_AREA> 246.80999999999995 > <JCHEM_REFRACTIVITY> 184.45700000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.91e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 1',5,8'-trihydroxy-2,3'-dimethoxy-6',7-dimethyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-[1,2'-bianthracene]-9,9',10,10'-tetrone > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0139205 (Torososide A)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 -11.550 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 9.336 -10.010 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 8.002 -9.240 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 8.002 -7.700 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 9.336 -6.930 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 12.003 -6.930 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 10.669 -4.620 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 4.001 -2.310 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 8.002 0.000 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 10.669 0.000 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 8.002 4.620 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 8.002 6.160 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 9.336 6.930 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 10.669 6.160 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 10.669 4.620 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 9.336 3.850 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 12.003 3.850 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 13.337 4.620 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 12.003 6.930 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 9.336 8.470 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 6.668 6.930 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 4.001 2.310 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 4.001 3.850 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 3.096 -2.016 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 0.000 -0.000 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 0.000 1.540 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 1.334 3.850 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 9.336 -2.310 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 CONECT 4 3 5 17 CONECT 5 4 6 9 CONECT 6 5 7 8 CONECT 7 6 2 CONECT 8 6 CONECT 9 5 10 11 CONECT 10 9 CONECT 11 9 12 16 CONECT 12 11 13 53 CONECT 13 12 14 21 CONECT 14 13 15 19 CONECT 15 14 16 CONECT 16 15 11 17 CONECT 17 16 4 18 CONECT 18 17 CONECT 19 14 20 CONECT 20 19 CONECT 21 13 22 26 CONECT 22 21 23 45 CONECT 23 22 24 41 CONECT 24 23 25 29 CONECT 25 24 26 CONECT 26 25 21 27 CONECT 27 26 28 CONECT 28 27 CONECT 29 24 30 CONECT 30 29 31 35 CONECT 31 30 32 40 CONECT 32 31 33 39 CONECT 33 32 34 38 CONECT 34 33 35 36 CONECT 35 34 30 CONECT 36 34 37 CONECT 37 36 CONECT 38 33 CONECT 39 32 CONECT 40 31 CONECT 41 23 42 43 CONECT 42 41 CONECT 43 41 44 50 CONECT 44 43 45 47 CONECT 45 44 22 46 CONECT 46 45 CONECT 47 44 48 CONECT 48 47 49 52 CONECT 49 48 50 CONECT 50 49 43 51 CONECT 51 50 CONECT 52 48 CONECT 53 12 MASTER 0 0 0 0 0 0 0 0 53 0 118 0 END SMILES for NP0139205 (Torososide A)COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C2C(=O)C3=C(C=C(C)C=C3O)C(=O)C2=C1C1=C(OC)C=C2C(=O)C3=C(C(O)=CC(C)=C3)C(=O)C2=C1O INCHI for NP0139205 (Torososide A)InChI=1S/C38H32O15/c1-12-5-14-23(17(40)7-12)33(45)25-16(30(14)42)9-19(50-3)27(35(25)47)26-20(51-4)10-21(52-38-37(49)36(48)32(44)22(11-39)53-38)28-29(26)31(43)15-6-13(2)8-18(41)24(15)34(28)46/h5-10,22,32,36-41,44,47-49H,11H2,1-4H3/t22-,32-,36+,37-,38-/m1/s1 3D Structure for NP0139205 (Torososide A) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C38H32O15 | |||||||||||||||
Average Mass | 728.6590 Da | |||||||||||||||
Monoisotopic Mass | 728.17412 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C2C(=O)C3=C(C=C(C)C=C3O)C(=O)C2=C1C1=C(OC)C=C2C(=O)C3=C(C(O)=CC(C)=C3)C(=O)C2=C1O | |||||||||||||||
InChI Identifier | InChI=1S/C38H32O15/c1-12-5-14-23(17(40)7-12)33(45)25-16(30(14)42)9-19(50-3)27(35(25)47)26-20(51-4)10-21(52-38-37(49)36(48)32(44)22(11-39)53-38)28-29(26)31(43)15-6-13(2)8-18(41)24(15)34(28)46/h5-10,22,32,36-41,44,47-49H,11H2,1-4H3/t22-,32-,36+,37-,38-/m1/s1 | |||||||||||||||
InChI Key | XNVMNQWWYXIURB-HFMXYEJISA-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 |