Showing NP-Card for Inonotusane B (NP0013619)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 22:55:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:14:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0013619 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Inonotusane B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Inonotusane B is found in Inonotus obliquus. It was first documented in 2015 (PMID: 25542686). Based on a literature review very few articles have been published on 14-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-ol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0013619 (Inonotusane B)Mrv1652307042106583D 83 87 0 0 0 0 999 V2000 7.8465 -0.4272 -1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9370 -0.1600 -0.0295 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4519 1.1260 0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9313 -1.1979 0.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5702 0.1602 -0.5795 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0274 -0.9751 -1.3847 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5192 -1.0478 -1.0962 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2395 0.1854 -0.3311 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0828 0.2516 0.5488 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9963 -0.7616 1.6457 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5864 -0.5340 2.1705 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1439 0.3193 1.1868 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1744 1.7672 1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5274 -0.1491 1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9395 -0.6497 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 -1.3701 -1.0419 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4183 -0.9409 -0.9269 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7104 0.2232 -0.0631 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5859 1.5019 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3464 -0.5188 -0.6317 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8644 -1.9090 -0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4710 0.2727 -1.9017 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9083 0.3498 -2.2930 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8329 0.8580 -1.2496 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1317 0.4110 -1.5849 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5586 0.4075 0.1409 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0398 1.5371 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3998 -0.8072 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1097 0.2131 0.4377 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8627 -0.4435 1.7499 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4450 -0.0382 2.1817 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5368 0.3613 0.4747 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5779 1.6018 1.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4511 0.0982 -2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8730 -0.0302 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8549 -1.5261 -1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9142 1.3107 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2313 1.9431 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5439 1.0951 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1036 -1.7065 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6738 1.1041 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5354 -1.9387 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2336 -0.7433 -2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -1.9800 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 -1.1205 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 1.0498 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1312 1.2554 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7182 -0.6101 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0683 -1.8042 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6367 0.0471 3.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 -1.4598 2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1350 1.8315 2.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4781 2.4294 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1956 2.2129 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1166 -2.4618 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3781 -1.3381 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 -1.7966 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 -0.6543 -1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4381 2.1918 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4029 1.9865 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 1.2201 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7260 -2.5773 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1965 -2.3529 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8767 -1.9649 -1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9097 -0.1634 -2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1124 1.3159 -1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9652 1.0673 -3.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2895 -0.6163 -2.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8324 1.9865 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2011 0.1442 -2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9529 2.0042 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3145 1.0636 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2487 2.2811 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1791 -0.5865 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7820 -1.6279 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9756 -1.1759 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6496 1.2420 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8868 -1.5324 1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5417 0.0163 2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 -0.7416 2.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4547 0.9955 2.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5321 -0.4721 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3644 1.4717 2.0508 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 2 4 1 1 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 15 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 8 32 1 0 0 0 0 32 33 1 0 0 0 0 32 5 1 0 0 0 0 18 9 1 0 0 0 0 29 20 1 0 0 0 0 18 12 1 0 0 0 0 31 14 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 6 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 6 0 0 0 9 47 1 1 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 24 69 1 1 0 0 0 25 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 77 1 1 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 32 82 1 1 0 0 0 33 83 1 0 0 0 0 M END 3D MOL for NP0013619 (Inonotusane B)RDKit 3D 83 87 0 0 0 0 0 0 0 0999 V2000 7.8465 -0.4272 -1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9370 -0.1600 -0.0295 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4519 1.1260 0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9313 -1.1979 0.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5702 0.1602 -0.5795 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0274 -0.9751 -1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5192 -1.0478 -1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2395 0.1854 -0.3311 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0828 0.2516 0.5488 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9963 -0.7616 1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5864 -0.5340 2.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1439 0.3193 1.1868 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1744 1.7672 1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5274 -0.1491 1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9395 -0.6497 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 -1.3701 -1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4183 -0.9409 -0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.2232 -0.0631 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5859 1.5019 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3464 -0.5188 -0.6317 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8644 -1.9090 -0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4710 0.2727 -1.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9083 0.3498 -2.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8329 0.8580 -1.2496 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1317 0.4110 -1.5849 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5586 0.4075 0.1409 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0398 1.5371 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3998 -0.8072 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1097 0.2131 0.4377 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8627 -0.4435 1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4450 -0.0382 2.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5368 0.3613 0.4747 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5779 1.6018 1.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4511 0.0982 -2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8730 -0.0302 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8549 -1.5261 -1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9142 1.3107 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2313 1.9431 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5439 1.0951 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1036 -1.7065 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6738 1.1041 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5354 -1.9387 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2336 -0.7433 -2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -1.9800 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 -1.1205 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 1.0498 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1312 1.2554 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7182 -0.6101 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0683 -1.8042 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6367 0.0471 3.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 -1.4598 2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1350 1.8315 2.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4781 2.4294 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1956 2.2129 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1166 -2.4618 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3781 -1.3381 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 -1.7966 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 -0.6543 -1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4381 2.1918 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4029 1.9865 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 1.2201 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7260 -2.5773 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1965 -2.3529 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8767 -1.9649 -1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9097 -0.1634 -2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1124 1.3159 -1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9652 1.0673 -3.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2895 -0.6163 -2.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8324 1.9865 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2011 0.1442 -2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9529 2.0042 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3145 1.0636 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2487 2.2811 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1791 -0.5865 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7820 -1.6279 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9756 -1.1759 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6496 1.2420 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8868 -1.5324 1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5417 0.0163 2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 -0.7416 2.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4547 0.9955 2.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5321 -0.4721 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3644 1.4717 2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 1 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 6 15 20 1 0 20 21 1 6 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 1 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 8 32 1 0 32 33 1 0 32 5 1 0 18 9 1 0 29 20 1 0 18 12 1 0 31 14 1 0 1 34 1 0 1 35 1 0 1 36 1 0 3 37 1 0 3 38 1 0 3 39 1 0 4 40 1 0 5 41 1 6 6 42 1 0 6 43 1 0 7 44 1 0 7 45 1 0 8 46 1 6 9 47 1 1 10 48 1 0 10 49 1 0 11 50 1 0 11 51 1 0 13 52 1 0 13 53 1 0 13 54 1 0 16 55 1 0 16 56 1 0 17 57 1 0 17 58 1 0 19 59 1 0 19 60 1 0 19 61 1 0 21 62 1 0 21 63 1 0 21 64 1 0 22 65 1 0 22 66 1 0 23 67 1 0 23 68 1 0 24 69 1 1 25 70 1 0 27 71 1 0 27 72 1 0 27 73 1 0 28 74 1 0 28 75 1 0 28 76 1 0 29 77 1 1 30 78 1 0 30 79 1 0 31 80 1 0 31 81 1 0 32 82 1 1 33 83 1 0 M END 3D SDF for NP0013619 (Inonotusane B)Mrv1652307042106583D 83 87 0 0 0 0 999 V2000 7.8465 -0.4272 -1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9370 -0.1600 -0.0295 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4519 1.1260 0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9313 -1.1979 0.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5702 0.1602 -0.5795 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0274 -0.9751 -1.3847 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5192 -1.0478 -1.0962 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2395 0.1854 -0.3311 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0828 0.2516 0.5488 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9963 -0.7616 1.6457 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5864 -0.5340 2.1705 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1439 0.3193 1.1868 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1744 1.7672 1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5274 -0.1491 1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9395 -0.6497 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 -1.3701 -1.0419 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4183 -0.9409 -0.9269 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7104 0.2232 -0.0631 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5859 1.5019 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3464 -0.5188 -0.6317 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8644 -1.9090 -0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4710 0.2727 -1.9017 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9083 0.3498 -2.2930 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8329 0.8580 -1.2496 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1317 0.4110 -1.5849 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5586 0.4075 0.1409 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0398 1.5371 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3998 -0.8072 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1097 0.2131 0.4377 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8627 -0.4435 1.7499 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4450 -0.0382 2.1817 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5368 0.3613 0.4747 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5779 1.6018 1.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4511 0.0982 -2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8730 -0.0302 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8549 -1.5261 -1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9142 1.3107 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2313 1.9431 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5439 1.0951 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1036 -1.7065 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6738 1.1041 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5354 -1.9387 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2336 -0.7433 -2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -1.9800 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 -1.1205 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 1.0498 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1312 1.2554 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7182 -0.6101 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0683 -1.8042 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6367 0.0471 3.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 -1.4598 2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1350 1.8315 2.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4781 2.4294 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1956 2.2129 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1166 -2.4618 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3781 -1.3381 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 -1.7966 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 -0.6543 -1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4381 2.1918 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4029 1.9865 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 1.2201 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7260 -2.5773 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1965 -2.3529 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8767 -1.9649 -1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9097 -0.1634 -2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1124 1.3159 -1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9652 1.0673 -3.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2895 -0.6163 -2.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8324 1.9865 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2011 0.1442 -2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9529 2.0042 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3145 1.0636 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2487 2.2811 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1791 -0.5865 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7820 -1.6279 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9756 -1.1759 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6496 1.2420 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8868 -1.5324 1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5417 0.0163 2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 -0.7416 2.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4547 0.9955 2.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5321 -0.4721 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3644 1.4717 2.0508 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 2 4 1 1 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 15 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 8 32 1 0 0 0 0 32 33 1 0 0 0 0 32 5 1 0 0 0 0 18 9 1 0 0 0 0 29 20 1 0 0 0 0 18 12 1 0 0 0 0 31 14 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 6 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 6 0 0 0 9 47 1 1 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 24 69 1 1 0 0 0 25 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 77 1 1 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 32 82 1 1 0 0 0 33 83 1 0 0 0 0 M END > <DATABASE_ID> NP0013619 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]1([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H50O3/c1-26(2)23-11-10-21-20(28(23,5)15-14-24(26)31)13-17-29(6)19(12-16-30(21,29)7)18-8-9-22(25(18)32)27(3,4)33/h18-19,22-25,31-33H,8-17H2,1-7H3/t18-,19-,22-,23+,24+,25-,28-,29+,30+/m0/s1 > <INCHI_KEY> GYYKDEKKJBJCPY-UHFFFAOYSA-N > <FORMULA> C30H50O3 > <MOLECULAR_WEIGHT> 458.727 > <EXACT_MASS> 458.37599547 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 83 > <JCHEM_AVERAGE_POLARIZABILITY> 56.04323216212893 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,5R,7S,11S,14S,15R)-14-[(1S,2S,3S)-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol > <ALOGPS_LOGP> 5.35 > <JCHEM_LOGP> 4.830607506 > <ALOGPS_LOGS> -4.94 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.23275122911895 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.448581668313828 > <JCHEM_PKA_STRONGEST_BASIC> -0.8069736423238435 > <JCHEM_POLAR_SURFACE_AREA> 60.69 > <JCHEM_REFRACTIVITY> 135.09290000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 5.29e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,5R,7S,11S,14S,15R)-14-[(1S,2S,3S)-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0013619 (Inonotusane B)RDKit 3D 83 87 0 0 0 0 0 0 0 0999 V2000 7.8465 -0.4272 -1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9370 -0.1600 -0.0295 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4519 1.1260 0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9313 -1.1979 0.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5702 0.1602 -0.5795 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0274 -0.9751 -1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5192 -1.0478 -1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2395 0.1854 -0.3311 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0828 0.2516 0.5488 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9963 -0.7616 1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5864 -0.5340 2.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1439 0.3193 1.1868 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1744 1.7672 1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5274 -0.1491 1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9395 -0.6497 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 -1.3701 -1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4183 -0.9409 -0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.2232 -0.0631 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5859 1.5019 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3464 -0.5188 -0.6317 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8644 -1.9090 -0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4710 0.2727 -1.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9083 0.3498 -2.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8329 0.8580 -1.2496 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1317 0.4110 -1.5849 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5586 0.4075 0.1409 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0398 1.5371 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3998 -0.8072 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1097 0.2131 0.4377 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8627 -0.4435 1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4450 -0.0382 2.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5368 0.3613 0.4747 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5779 1.6018 1.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4511 0.0982 -2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8730 -0.0302 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8549 -1.5261 -1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9142 1.3107 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2313 1.9431 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5439 1.0951 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1036 -1.7065 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6738 1.1041 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5354 -1.9387 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2336 -0.7433 -2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -1.9800 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 -1.1205 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 1.0498 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1312 1.2554 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7182 -0.6101 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0683 -1.8042 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6367 0.0471 3.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 -1.4598 2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1350 1.8315 2.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4781 2.4294 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1956 2.2129 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1166 -2.4618 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3781 -1.3381 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 -1.7966 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 -0.6543 -1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4381 2.1918 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4029 1.9865 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 1.2201 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7260 -2.5773 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1965 -2.3529 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8767 -1.9649 -1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9097 -0.1634 -2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1124 1.3159 -1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9652 1.0673 -3.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2895 -0.6163 -2.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8324 1.9865 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2011 0.1442 -2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9529 2.0042 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3145 1.0636 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2487 2.2811 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1791 -0.5865 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7820 -1.6279 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9756 -1.1759 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6496 1.2420 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8868 -1.5324 1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5417 0.0163 2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 -0.7416 2.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4547 0.9955 2.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5321 -0.4721 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3644 1.4717 2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 1 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 6 15 20 1 0 20 21 1 6 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 1 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 8 32 1 0 32 33 1 0 32 5 1 0 18 9 1 0 29 20 1 0 18 12 1 0 31 14 1 0 1 34 1 0 1 35 1 0 1 36 1 0 3 37 1 0 3 38 1 0 3 39 1 0 4 40 1 0 5 41 1 6 6 42 1 0 6 43 1 0 7 44 1 0 7 45 1 0 8 46 1 6 9 47 1 1 10 48 1 0 10 49 1 0 11 50 1 0 11 51 1 0 13 52 1 0 13 53 1 0 13 54 1 0 16 55 1 0 16 56 1 0 17 57 1 0 17 58 1 0 19 59 1 0 19 60 1 0 19 61 1 0 21 62 1 0 21 63 1 0 21 64 1 0 22 65 1 0 22 66 1 0 23 67 1 0 23 68 1 0 24 69 1 1 25 70 1 0 27 71 1 0 27 72 1 0 27 73 1 0 28 74 1 0 28 75 1 0 28 76 1 0 29 77 1 1 30 78 1 0 30 79 1 0 31 80 1 0 31 81 1 0 32 82 1 1 33 83 1 0 M END PDB for NP0013619 (Inonotusane 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 7.846 -0.427 -1.212 0.00 0.00 C+0 HETATM 2 C UNK 0 6.937 -0.160 -0.030 0.00 0.00 C+0 HETATM 3 C UNK 0 7.452 1.126 0.625 0.00 0.00 C+0 HETATM 4 O UNK 0 6.931 -1.198 0.881 0.00 0.00 O+0 HETATM 5 C UNK 0 5.570 0.160 -0.580 0.00 0.00 C+0 HETATM 6 C UNK 0 5.027 -0.975 -1.385 0.00 0.00 C+0 HETATM 7 C UNK 0 3.519 -1.048 -1.096 0.00 0.00 C+0 HETATM 8 C UNK 0 3.240 0.185 -0.331 0.00 0.00 C+0 HETATM 9 C UNK 0 2.083 0.252 0.549 0.00 0.00 C+0 HETATM 10 C UNK 0 1.996 -0.762 1.646 0.00 0.00 C+0 HETATM 11 C UNK 0 0.586 -0.534 2.171 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.144 0.319 1.187 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.174 1.767 1.637 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.527 -0.149 1.002 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.940 -0.650 -0.161 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.004 -1.370 -1.042 0.00 0.00 C+0 HETATM 17 C UNK 0 0.418 -0.941 -0.927 0.00 0.00 C+0 HETATM 18 C UNK 0 0.710 0.223 -0.063 0.00 0.00 C+0 HETATM 19 C UNK 0 0.586 1.502 -0.892 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.346 -0.519 -0.632 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.864 -1.909 -0.872 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.471 0.273 -1.902 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.908 0.350 -2.293 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.833 0.858 -1.250 0.00 0.00 C+0 HETATM 25 O UNK 0 -7.132 0.411 -1.585 0.00 0.00 O+0 HETATM 26 C UNK 0 -5.559 0.408 0.141 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.040 1.537 1.068 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.400 -0.807 0.487 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.110 0.213 0.438 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.863 -0.444 1.750 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.445 -0.038 2.182 0.00 0.00 C+0 HETATM 32 C UNK 0 4.537 0.361 0.475 0.00 0.00 C+0 HETATM 33 O UNK 0 4.578 1.602 1.086 0.00 0.00 O+0 HETATM 34 H UNK 0 7.451 0.098 -2.107 0.00 0.00 H+0 HETATM 35 H UNK 0 8.873 -0.030 -1.050 0.00 0.00 H+0 HETATM 36 H UNK 0 7.855 -1.526 -1.411 0.00 0.00 H+0 HETATM 37 H UNK 0 6.914 1.311 1.579 0.00 0.00 H+0 HETATM 38 H UNK 0 7.231 1.943 -0.119 0.00 0.00 H+0 HETATM 39 H UNK 0 8.544 1.095 0.746 0.00 0.00 H+0 HETATM 40 H UNK 0 6.104 -1.706 0.788 0.00 0.00 H+0 HETATM 41 H UNK 0 5.674 1.104 -1.165 0.00 0.00 H+0 HETATM 42 H UNK 0 5.535 -1.939 -1.187 0.00 0.00 H+0 HETATM 43 H UNK 0 5.234 -0.743 -2.454 0.00 0.00 H+0 HETATM 44 H UNK 0 3.397 -1.980 -0.506 0.00 0.00 H+0 HETATM 45 H UNK 0 3.057 -1.121 -2.101 0.00 0.00 H+0 HETATM 46 H UNK 0 3.229 1.050 -1.027 0.00 0.00 H+0 HETATM 47 H UNK 0 2.131 1.255 1.089 0.00 0.00 H+0 HETATM 48 H UNK 0 2.718 -0.610 2.465 0.00 0.00 H+0 HETATM 49 H UNK 0 2.068 -1.804 1.318 0.00 0.00 H+0 HETATM 50 H UNK 0 0.637 0.047 3.135 0.00 0.00 H+0 HETATM 51 H UNK 0 0.032 -1.460 2.324 0.00 0.00 H+0 HETATM 52 H UNK 0 0.135 1.831 2.698 0.00 0.00 H+0 HETATM 53 H UNK 0 0.478 2.429 1.048 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.196 2.213 1.555 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.117 -2.462 -0.763 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.378 -1.338 -2.092 0.00 0.00 H+0 HETATM 57 H UNK 0 1.021 -1.797 -0.606 0.00 0.00 H+0 HETATM 58 H UNK 0 0.742 -0.654 -1.974 0.00 0.00 H+0 HETATM 59 H UNK 0 1.438 2.192 -0.733 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.403 1.986 -0.738 0.00 0.00 H+0 HETATM 61 H UNK 0 0.624 1.220 -1.964 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.726 -2.577 0.008 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.196 -2.353 -1.668 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.877 -1.965 -1.263 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.910 -0.163 -2.738 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.112 1.316 -1.738 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.965 1.067 -3.165 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.290 -0.616 -2.733 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.832 1.986 -1.300 0.00 0.00 H+0 HETATM 70 H UNK 0 -7.201 0.144 -2.521 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.953 2.004 0.652 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.314 1.064 2.053 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.249 2.281 1.188 0.00 0.00 H+0 HETATM 74 H UNK 0 -7.179 -0.587 1.246 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.782 -1.628 0.933 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.976 -1.176 -0.411 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.650 1.242 0.494 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.887 -1.532 1.751 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.542 0.016 2.499 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.090 -0.742 2.976 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.455 0.996 2.580 0.00 0.00 H+0 HETATM 82 H UNK 0 4.532 -0.472 1.214 0.00 0.00 H+0 HETATM 83 H UNK 0 4.364 1.472 2.051 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 1 3 4 5 CONECT 3 2 37 38 39 CONECT 4 2 40 CONECT 5 2 6 32 41 CONECT 6 5 7 42 43 CONECT 7 6 8 44 45 CONECT 8 7 9 32 46 CONECT 9 8 10 18 47 CONECT 10 9 11 48 49 CONECT 11 10 12 50 51 CONECT 12 11 13 14 18 CONECT 13 12 52 53 54 CONECT 14 12 15 31 CONECT 15 14 16 20 CONECT 16 15 17 55 56 CONECT 17 16 18 57 58 CONECT 18 17 19 9 12 CONECT 19 18 59 60 61 CONECT 20 15 21 22 29 CONECT 21 20 62 63 64 CONECT 22 20 23 65 66 CONECT 23 22 24 67 68 CONECT 24 23 25 26 69 CONECT 25 24 70 CONECT 26 24 27 28 29 CONECT 27 26 71 72 73 CONECT 28 26 74 75 76 CONECT 29 26 30 20 77 CONECT 30 29 31 78 79 CONECT 31 30 14 80 81 CONECT 32 8 33 5 82 CONECT 33 32 83 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 3 CONECT 38 3 CONECT 39 3 CONECT 40 4 CONECT 41 5 CONECT 42 6 CONECT 43 6 CONECT 44 7 CONECT 45 7 CONECT 46 8 CONECT 47 9 CONECT 48 10 CONECT 49 10 CONECT 50 11 CONECT 51 11 CONECT 52 13 CONECT 53 13 CONECT 54 13 CONECT 55 16 CONECT 56 16 CONECT 57 17 CONECT 58 17 CONECT 59 19 CONECT 60 19 CONECT 61 19 CONECT 62 21 CONECT 63 21 CONECT 64 21 CONECT 65 22 CONECT 66 22 CONECT 67 23 CONECT 68 23 CONECT 69 24 CONECT 70 25 CONECT 71 27 CONECT 72 27 CONECT 73 27 CONECT 74 28 CONECT 75 28 CONECT 76 28 CONECT 77 29 CONECT 78 30 CONECT 79 30 CONECT 80 31 CONECT 81 31 CONECT 82 32 CONECT 83 33 MASTER 0 0 0 0 0 0 0 0 83 0 174 0 END SMILES for NP0013619 (Inonotusane B)[H]O[C@@]1([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]1([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H] INCHI for NP0013619 (Inonotusane B)InChI=1S/C30H50O3/c1-26(2)23-11-10-21-20(28(23,5)15-14-24(26)31)13-17-29(6)19(12-16-30(21,29)7)18-8-9-22(25(18)32)27(3,4)33/h18-19,22-25,31-33H,8-17H2,1-7H3/t18-,19-,22-,23+,24+,25-,28-,29+,30+/m0/s1 3D Structure for NP0013619 (Inonotusane B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H50O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 458.7270 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 458.37600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,5R,7S,11S,14S,15R)-14-[(1S,2S,3S)-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,5R,7S,11S,14S,15R)-14-[(1S,2S,3S)-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)(O)C1CCC(C1O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H50O3/c1-26(2)23-11-10-21-20(28(23,5)15-14-24(26)31)13-17-29(6)19(12-16-30(21,29)7)18-8-9-22(25(18)32)27(3,4)33/h18-19,22-25,31-33H,8-17H2,1-7H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GYYKDEKKJBJCPY-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA005569 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444734 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139584648 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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