Showing NP-Card for Arthripenoid E (NP0018182)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 02:47:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:27:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0018182 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Arthripenoid E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Arthripenoid E is found in Arthrinium. Based on a literature review very few articles have been published on Arthripenoid E. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0018182 (Arthripenoid E)Mrv1652307042107393D 85 88 0 0 0 0 999 V2000 -8.2909 1.8168 -0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8174 1.4675 -0.7789 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6921 0.2928 0.1827 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4505 -0.9017 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2616 -0.1053 0.4293 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5811 -0.4966 -0.6917 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1026 -1.7876 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 -2.2635 -2.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 -2.6570 0.0865 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5901 0.9638 1.2941 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3930 0.9587 2.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1552 0.7359 1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5453 0.4031 2.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1900 0.2100 3.7830 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0746 0.2202 2.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5347 -0.1051 3.6271 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 0.3989 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8788 0.7376 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 0.9100 -0.9465 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 1.2323 -0.7421 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2996 2.5744 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9985 1.3887 -2.0446 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9299 0.3062 -2.4155 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6796 -0.3511 -1.3374 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0763 -0.2017 -1.4135 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6920 -1.2078 -0.6787 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1774 -1.0820 -0.8279 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9257 -2.1621 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7199 0.2448 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5795 -1.1995 -2.1693 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2755 -1.2806 0.7388 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7937 -1.0841 0.9607 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1679 -2.2739 0.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3008 0.0358 0.0647 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9795 1.2928 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8079 0.1093 0.1121 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1956 0.1795 1.4594 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3317 -1.0930 2.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 0.9189 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8102 1.2438 -0.9242 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9170 0.9124 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6219 2.3803 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4254 2.4756 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3800 2.3493 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3693 1.2422 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2788 0.5345 1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0545 -1.8613 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3764 -0.8659 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5205 -0.8665 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3237 -1.0035 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0877 -2.8538 -2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5412 -2.9612 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0087 -1.4330 -2.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7387 1.9241 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9440 1.5585 3.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3311 1.6015 2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8279 0.0013 2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8327 -0.5871 3.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 0.8685 4.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2618 3.0044 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 3.3617 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7115 2.5365 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 2.3804 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2015 1.4779 -2.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3604 -0.4404 -3.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6777 0.7344 -3.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5176 -1.4675 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4102 -2.1704 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9704 -2.1476 -0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0055 -1.9535 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5352 -3.1770 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7972 0.2687 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2443 1.0804 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6185 0.3532 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2359 -1.8977 -2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5072 -2.3164 1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8088 -0.5952 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6465 -0.8335 2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8116 -3.0177 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 1.0828 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7448 1.4343 1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8224 2.1657 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4331 -0.8411 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6734 0.8831 2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 -1.7101 1.6460 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 3 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 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 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 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 27 30 1 6 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 1 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 18 39 1 0 0 0 0 39 40 2 0 0 0 0 39 12 1 0 0 0 0 37 17 1 0 0 0 0 36 20 1 0 0 0 0 34 24 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 46 1 1 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 50 1 1 0 0 0 8 51 1 0 0 0 0 8 52 1 0 0 0 0 8 53 1 0 0 0 0 10 54 1 6 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 11 57 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 1 0 0 0 26 68 1 6 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 1 0 0 0 33 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 36 83 1 6 0 0 0 37 84 1 1 0 0 0 38 85 1 0 0 0 0 M END 3D MOL for NP0018182 (Arthripenoid E)RDKit 3D 85 88 0 0 0 0 0 0 0 0999 V2000 -8.2909 1.8168 -0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8174 1.4675 -0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6921 0.2928 0.1827 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4505 -0.9017 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2616 -0.1053 0.4293 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5811 -0.4966 -0.6917 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1026 -1.7876 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 -2.2635 -2.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 -2.6570 0.0865 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5901 0.9638 1.2941 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3930 0.9587 2.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1552 0.7359 1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5453 0.4031 2.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1900 0.2100 3.7830 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0746 0.2202 2.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5347 -0.1051 3.6271 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 0.3989 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8788 0.7376 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 0.9100 -0.9465 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 1.2323 -0.7421 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2996 2.5744 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9985 1.3887 -2.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9299 0.3062 -2.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6796 -0.3511 -1.3374 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0763 -0.2017 -1.4135 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6920 -1.2078 -0.6787 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1774 -1.0820 -0.8279 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9257 -2.1621 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7199 0.2448 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5795 -1.1995 -2.1693 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2755 -1.2806 0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7937 -1.0841 0.9607 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1679 -2.2739 0.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3008 0.0358 0.0647 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9795 1.2928 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8079 0.1093 0.1121 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1956 0.1795 1.4594 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3317 -1.0930 2.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 0.9189 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8102 1.2438 -0.9242 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9170 0.9124 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6219 2.3803 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4254 2.4756 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3800 2.3493 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3693 1.2422 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2788 0.5345 1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0545 -1.8613 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3764 -0.8659 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5205 -0.8665 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3237 -1.0035 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0877 -2.8538 -2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5412 -2.9612 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0087 -1.4330 -2.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7387 1.9241 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9440 1.5585 3.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3311 1.6015 2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8279 0.0013 2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8327 -0.5871 3.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 0.8685 4.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2618 3.0044 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 3.3617 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7115 2.5365 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 2.3804 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2015 1.4779 -2.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3604 -0.4404 -3.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6777 0.7344 -3.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5176 -1.4675 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4102 -2.1704 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9704 -2.1476 -0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0055 -1.9535 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5352 -3.1770 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7972 0.2687 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2443 1.0804 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6185 0.3532 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2359 -1.8977 -2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5072 -2.3164 1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8088 -0.5952 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6465 -0.8335 2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8116 -3.0177 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 1.0828 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7448 1.4343 1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8224 2.1657 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4331 -0.8411 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6734 0.8831 2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 -1.7101 1.6460 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 5 10 1 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 27 30 1 6 26 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 1 34 36 1 0 36 37 1 0 37 38 1 0 18 39 1 0 39 40 2 0 39 12 1 0 37 17 1 0 36 20 1 0 34 24 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 0 2 45 1 0 3 46 1 1 4 47 1 0 4 48 1 0 4 49 1 0 5 50 1 1 8 51 1 0 8 52 1 0 8 53 1 0 10 54 1 6 11 55 1 0 11 56 1 0 11 57 1 0 14 58 1 0 14 59 1 0 21 60 1 0 21 61 1 0 21 62 1 0 22 63 1 0 22 64 1 0 23 65 1 0 23 66 1 0 24 67 1 1 26 68 1 6 28 69 1 0 28 70 1 0 28 71 1 0 29 72 1 0 29 73 1 0 29 74 1 0 30 75 1 0 31 76 1 0 31 77 1 0 32 78 1 1 33 79 1 0 35 80 1 0 35 81 1 0 35 82 1 0 36 83 1 6 37 84 1 1 38 85 1 0 M END 3D SDF for NP0018182 (Arthripenoid E)Mrv1652307042107393D 85 88 0 0 0 0 999 V2000 -8.2909 1.8168 -0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8174 1.4675 -0.7789 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6921 0.2928 0.1827 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4505 -0.9017 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2616 -0.1053 0.4293 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5811 -0.4966 -0.6917 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1026 -1.7876 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 -2.2635 -2.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 -2.6570 0.0865 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5901 0.9638 1.2941 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3930 0.9587 2.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1552 0.7359 1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5453 0.4031 2.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1900 0.2100 3.7830 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0746 0.2202 2.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5347 -0.1051 3.6271 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 0.3989 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8788 0.7376 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 0.9100 -0.9465 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 1.2323 -0.7421 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2996 2.5744 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9985 1.3887 -2.0446 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9299 0.3062 -2.4155 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6796 -0.3511 -1.3374 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0763 -0.2017 -1.4135 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6920 -1.2078 -0.6787 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1774 -1.0820 -0.8279 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9257 -2.1621 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7199 0.2448 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5795 -1.1995 -2.1693 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2755 -1.2806 0.7388 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7937 -1.0841 0.9607 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1679 -2.2739 0.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3008 0.0358 0.0647 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9795 1.2928 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8079 0.1093 0.1121 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1956 0.1795 1.4594 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3317 -1.0930 2.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 0.9189 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8102 1.2438 -0.9242 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9170 0.9124 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6219 2.3803 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4254 2.4756 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3800 2.3493 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3693 1.2422 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2788 0.5345 1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0545 -1.8613 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3764 -0.8659 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5205 -0.8665 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3237 -1.0035 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0877 -2.8538 -2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5412 -2.9612 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0087 -1.4330 -2.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7387 1.9241 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9440 1.5585 3.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3311 1.6015 2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8279 0.0013 2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8327 -0.5871 3.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 0.8685 4.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2618 3.0044 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 3.3617 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7115 2.5365 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 2.3804 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2015 1.4779 -2.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3604 -0.4404 -3.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6777 0.7344 -3.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5176 -1.4675 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4102 -2.1704 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9704 -2.1476 -0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0055 -1.9535 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5352 -3.1770 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7972 0.2687 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2443 1.0804 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6185 0.3532 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2359 -1.8977 -2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5072 -2.3164 1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8088 -0.5952 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6465 -0.8335 2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8116 -3.0177 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 1.0828 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7448 1.4343 1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8224 2.1657 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4331 -0.8411 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6734 0.8831 2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 -1.7101 1.6460 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 3 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 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 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 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 27 30 1 6 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 1 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 18 39 1 0 0 0 0 39 40 2 0 0 0 0 39 12 1 0 0 0 0 37 17 1 0 0 0 0 36 20 1 0 0 0 0 34 24 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 46 1 1 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 50 1 1 0 0 0 8 51 1 0 0 0 0 8 52 1 0 0 0 0 8 53 1 0 0 0 0 10 54 1 6 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 11 57 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 1 0 0 0 26 68 1 6 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 1 0 0 0 33 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 36 83 1 6 0 0 0 37 84 1 1 0 0 0 38 85 1 0 0 0 0 M END > <DATABASE_ID> NP0018182 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C2=C(O[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])O[C@]([H])(C([H])([H])[C@]([H])(O[H])[C@]4(C([H])([H])[H])[C@@]13[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C(=O)C(=C(N([H])[H])C2=O)[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H45NO9/c1-9-13(2)25(38-15(4)32)14(3)19-21(31)22(34)20-24(36)27-29(7,40-26(20)23(19)35)11-10-17-30(27,8)16(33)12-18(39-17)28(5,6)37/h13-14,16-18,24-25,27,33,36-37H,9-12,31H2,1-8H3/t13-,14+,16+,17-,18-,24-,25-,27+,29-,30+/m1/s1 > <INCHI_KEY> UWVDLSYBNGFSIM-HJKQHHPISA-N > <FORMULA> C30H45NO9 > <MOLECULAR_WEIGHT> 563.688 > <EXACT_MASS> 563.309432033 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 85 > <JCHEM_AVERAGE_POLARIZABILITY> 61.22356981267842 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R,4R)-2-[(2R,4S,4aS,4bS,5S,10aR,12aR)-7-amino-4,5-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4a,4b,5,6,9,10a,11,12,12a-dodecahydro-1,10-dioxatetraphen-8-yl]-4-methylhexan-3-yl acetate > <ALOGPS_LOGP> 2.23 > <JCHEM_LOGP> 0.8970733333333325 > <ALOGPS_LOGS> -4.27 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.258788194315805 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.682487192802235 > <JCHEM_PKA_STRONGEST_BASIC> -3.0067240994708087 > <JCHEM_POLAR_SURFACE_AREA> 165.61 > <JCHEM_REFRACTIVITY> 148.04340000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.06e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3R,4R)-2-[(2R,4S,4aS,4bS,5S,10aR,12aR)-7-amino-4,5-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphen-8-yl]-4-methylhexan-3-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0018182 (Arthripenoid E)RDKit 3D 85 88 0 0 0 0 0 0 0 0999 V2000 -8.2909 1.8168 -0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8174 1.4675 -0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6921 0.2928 0.1827 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4505 -0.9017 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2616 -0.1053 0.4293 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5811 -0.4966 -0.6917 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1026 -1.7876 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 -2.2635 -2.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 -2.6570 0.0865 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5901 0.9638 1.2941 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3930 0.9587 2.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1552 0.7359 1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5453 0.4031 2.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1900 0.2100 3.7830 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0746 0.2202 2.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5347 -0.1051 3.6271 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 0.3989 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8788 0.7376 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 0.9100 -0.9465 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 1.2323 -0.7421 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2996 2.5744 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9985 1.3887 -2.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9299 0.3062 -2.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6796 -0.3511 -1.3374 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0763 -0.2017 -1.4135 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6920 -1.2078 -0.6787 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1774 -1.0820 -0.8279 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9257 -2.1621 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7199 0.2448 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5795 -1.1995 -2.1693 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2755 -1.2806 0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7937 -1.0841 0.9607 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1679 -2.2739 0.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3008 0.0358 0.0647 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9795 1.2928 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8079 0.1093 0.1121 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1956 0.1795 1.4594 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3317 -1.0930 2.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 0.9189 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8102 1.2438 -0.9242 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9170 0.9124 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6219 2.3803 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4254 2.4756 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3800 2.3493 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3693 1.2422 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2788 0.5345 1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0545 -1.8613 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3764 -0.8659 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5205 -0.8665 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3237 -1.0035 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0877 -2.8538 -2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5412 -2.9612 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0087 -1.4330 -2.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7387 1.9241 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9440 1.5585 3.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3311 1.6015 2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8279 0.0013 2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8327 -0.5871 3.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 0.8685 4.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2618 3.0044 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 3.3617 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7115 2.5365 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 2.3804 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2015 1.4779 -2.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3604 -0.4404 -3.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6777 0.7344 -3.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5176 -1.4675 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4102 -2.1704 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9704 -2.1476 -0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0055 -1.9535 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5352 -3.1770 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7972 0.2687 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2443 1.0804 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6185 0.3532 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2359 -1.8977 -2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5072 -2.3164 1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8088 -0.5952 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6465 -0.8335 2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8116 -3.0177 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 1.0828 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7448 1.4343 1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8224 2.1657 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4331 -0.8411 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6734 0.8831 2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 -1.7101 1.6460 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 5 10 1 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 27 30 1 6 26 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 1 34 36 1 0 36 37 1 0 37 38 1 0 18 39 1 0 39 40 2 0 39 12 1 0 37 17 1 0 36 20 1 0 34 24 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 0 2 45 1 0 3 46 1 1 4 47 1 0 4 48 1 0 4 49 1 0 5 50 1 1 8 51 1 0 8 52 1 0 8 53 1 0 10 54 1 6 11 55 1 0 11 56 1 0 11 57 1 0 14 58 1 0 14 59 1 0 21 60 1 0 21 61 1 0 21 62 1 0 22 63 1 0 22 64 1 0 23 65 1 0 23 66 1 0 24 67 1 1 26 68 1 6 28 69 1 0 28 70 1 0 28 71 1 0 29 72 1 0 29 73 1 0 29 74 1 0 30 75 1 0 31 76 1 0 31 77 1 0 32 78 1 1 33 79 1 0 35 80 1 0 35 81 1 0 35 82 1 0 36 83 1 6 37 84 1 1 38 85 1 0 M END PDB for NP0018182 (Arthripenoid E)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 -8.291 1.817 -0.986 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.817 1.468 -0.779 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.692 0.293 0.183 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.450 -0.902 -0.451 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.262 -0.105 0.429 0.00 0.00 C+0 HETATM 6 O UNK 0 -4.581 -0.497 -0.692 0.00 0.00 O+0 HETATM 7 C UNK 0 -4.103 -1.788 -0.833 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.360 -2.264 -2.026 0.00 0.00 C+0 HETATM 9 O UNK 0 -4.284 -2.657 0.087 0.00 0.00 O+0 HETATM 10 C UNK 0 -4.590 0.964 1.294 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.393 0.959 2.545 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.155 0.736 1.409 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.545 0.403 2.522 0.00 0.00 C+0 HETATM 14 N UNK 0 -3.190 0.210 3.783 0.00 0.00 N+0 HETATM 15 C UNK 0 -1.075 0.220 2.519 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.535 -0.105 3.627 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.268 0.399 1.319 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.879 0.738 0.197 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.108 0.910 -0.947 0.00 0.00 O+0 HETATM 20 C UNK 0 1.283 1.232 -0.742 0.00 0.00 C+0 HETATM 21 C UNK 0 1.300 2.574 -0.042 0.00 0.00 C+0 HETATM 22 C UNK 0 1.999 1.389 -2.045 0.00 0.00 C+0 HETATM 23 C UNK 0 2.930 0.306 -2.416 0.00 0.00 C+0 HETATM 24 C UNK 0 3.680 -0.351 -1.337 0.00 0.00 C+0 HETATM 25 O UNK 0 5.076 -0.202 -1.414 0.00 0.00 O+0 HETATM 26 C UNK 0 5.692 -1.208 -0.679 0.00 0.00 C+0 HETATM 27 C UNK 0 7.177 -1.082 -0.828 0.00 0.00 C+0 HETATM 28 C UNK 0 7.926 -2.162 -0.071 0.00 0.00 C+0 HETATM 29 C UNK 0 7.720 0.245 -0.343 0.00 0.00 C+0 HETATM 30 O UNK 0 7.580 -1.200 -2.169 0.00 0.00 O+0 HETATM 31 C UNK 0 5.276 -1.281 0.739 0.00 0.00 C+0 HETATM 32 C UNK 0 3.794 -1.084 0.961 0.00 0.00 C+0 HETATM 33 O UNK 0 3.168 -2.274 0.592 0.00 0.00 O+0 HETATM 34 C UNK 0 3.301 0.036 0.065 0.00 0.00 C+0 HETATM 35 C UNK 0 3.979 1.293 0.526 0.00 0.00 C+0 HETATM 36 C UNK 0 1.808 0.109 0.112 0.00 0.00 C+0 HETATM 37 C UNK 0 1.196 0.180 1.459 0.00 0.00 C+0 HETATM 38 O UNK 0 1.332 -1.093 2.065 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.332 0.919 0.194 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.810 1.244 -0.924 0.00 0.00 O+0 HETATM 41 H UNK 0 -8.917 0.912 -1.100 0.00 0.00 H+0 HETATM 42 H UNK 0 -8.622 2.380 -0.092 0.00 0.00 H+0 HETATM 43 H UNK 0 -8.425 2.476 -1.860 0.00 0.00 H+0 HETATM 44 H UNK 0 -6.380 2.349 -0.293 0.00 0.00 H+0 HETATM 45 H UNK 0 -6.369 1.242 -1.770 0.00 0.00 H+0 HETATM 46 H UNK 0 -7.279 0.535 1.077 0.00 0.00 H+0 HETATM 47 H UNK 0 -7.054 -1.861 -0.039 0.00 0.00 H+0 HETATM 48 H UNK 0 -7.376 -0.866 -1.552 0.00 0.00 H+0 HETATM 49 H UNK 0 -8.521 -0.867 -0.185 0.00 0.00 H+0 HETATM 50 H UNK 0 -5.324 -1.004 1.126 0.00 0.00 H+0 HETATM 51 H UNK 0 -4.088 -2.854 -2.632 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.541 -2.961 -1.753 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.009 -1.433 -2.672 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.739 1.924 0.770 0.00 0.00 H+0 HETATM 55 H UNK 0 -4.944 1.559 3.393 0.00 0.00 H+0 HETATM 56 H UNK 0 -6.331 1.601 2.364 0.00 0.00 H+0 HETATM 57 H UNK 0 -5.828 0.001 2.852 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.833 -0.587 3.962 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.033 0.869 4.591 0.00 0.00 H+0 HETATM 60 H UNK 0 0.262 3.004 0.084 0.00 0.00 H+0 HETATM 61 H UNK 0 1.821 3.362 -0.661 0.00 0.00 H+0 HETATM 62 H UNK 0 1.712 2.537 0.975 0.00 0.00 H+0 HETATM 63 H UNK 0 2.537 2.380 -2.116 0.00 0.00 H+0 HETATM 64 H UNK 0 1.202 1.478 -2.842 0.00 0.00 H+0 HETATM 65 H UNK 0 2.360 -0.440 -3.046 0.00 0.00 H+0 HETATM 66 H UNK 0 3.678 0.734 -3.148 0.00 0.00 H+0 HETATM 67 H UNK 0 3.518 -1.468 -1.412 0.00 0.00 H+0 HETATM 68 H UNK 0 5.410 -2.170 -1.192 0.00 0.00 H+0 HETATM 69 H UNK 0 8.970 -2.148 -0.471 0.00 0.00 H+0 HETATM 70 H UNK 0 8.005 -1.954 1.007 0.00 0.00 H+0 HETATM 71 H UNK 0 7.535 -3.177 -0.298 0.00 0.00 H+0 HETATM 72 H UNK 0 8.797 0.269 -0.608 0.00 0.00 H+0 HETATM 73 H UNK 0 7.244 1.080 -0.887 0.00 0.00 H+0 HETATM 74 H UNK 0 7.619 0.353 0.761 0.00 0.00 H+0 HETATM 75 H UNK 0 8.236 -1.898 -2.318 0.00 0.00 H+0 HETATM 76 H UNK 0 5.507 -2.316 1.114 0.00 0.00 H+0 HETATM 77 H UNK 0 5.809 -0.595 1.418 0.00 0.00 H+0 HETATM 78 H UNK 0 3.647 -0.834 2.032 0.00 0.00 H+0 HETATM 79 H UNK 0 3.812 -3.018 0.466 0.00 0.00 H+0 HETATM 80 H UNK 0 5.084 1.083 0.502 0.00 0.00 H+0 HETATM 81 H UNK 0 3.745 1.434 1.600 0.00 0.00 H+0 HETATM 82 H UNK 0 3.822 2.166 -0.103 0.00 0.00 H+0 HETATM 83 H UNK 0 1.433 -0.841 -0.372 0.00 0.00 H+0 HETATM 84 H UNK 0 1.673 0.883 2.164 0.00 0.00 H+0 HETATM 85 H UNK 0 0.681 -1.710 1.646 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 1 3 44 45 CONECT 3 2 4 5 46 CONECT 4 3 47 48 49 CONECT 5 3 6 10 50 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 51 52 53 CONECT 9 7 CONECT 10 5 11 12 54 CONECT 11 10 55 56 57 CONECT 12 10 13 39 CONECT 13 12 14 15 CONECT 14 13 58 59 CONECT 15 13 16 17 CONECT 16 15 CONECT 17 15 18 37 CONECT 18 17 19 39 CONECT 19 18 20 CONECT 20 19 21 22 36 CONECT 21 20 60 61 62 CONECT 22 20 23 63 64 CONECT 23 22 24 65 66 CONECT 24 23 25 34 67 CONECT 25 24 26 CONECT 26 25 27 31 68 CONECT 27 26 28 29 30 CONECT 28 27 69 70 71 CONECT 29 27 72 73 74 CONECT 30 27 75 CONECT 31 26 32 76 77 CONECT 32 31 33 34 78 CONECT 33 32 79 CONECT 34 32 35 36 24 CONECT 35 34 80 81 82 CONECT 36 34 37 20 83 CONECT 37 36 38 17 84 CONECT 38 37 85 CONECT 39 18 40 12 CONECT 40 39 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 2 CONECT 45 2 CONECT 46 3 CONECT 47 4 CONECT 48 4 CONECT 49 4 CONECT 50 5 CONECT 51 8 CONECT 52 8 CONECT 53 8 CONECT 54 10 CONECT 55 11 CONECT 56 11 CONECT 57 11 CONECT 58 14 CONECT 59 14 CONECT 60 21 CONECT 61 21 CONECT 62 21 CONECT 63 22 CONECT 64 22 CONECT 65 23 CONECT 66 23 CONECT 67 24 CONECT 68 26 CONECT 69 28 CONECT 70 28 CONECT 71 28 CONECT 72 29 CONECT 73 29 CONECT 74 29 CONECT 75 30 CONECT 76 31 CONECT 77 31 CONECT 78 32 CONECT 79 33 CONECT 80 35 CONECT 81 35 CONECT 82 35 CONECT 83 36 CONECT 84 37 CONECT 85 38 MASTER 0 0 0 0 0 0 0 0 85 0 176 0 END SMILES for NP0018182 (Arthripenoid E)[H]O[C@]1([H])C2=C(O[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])O[C@]([H])(C([H])([H])[C@]([H])(O[H])[C@]4(C([H])([H])[H])[C@@]13[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C(=O)C(=C(N([H])[H])C2=O)[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0018182 (Arthripenoid E)InChI=1S/C30H45NO9/c1-9-13(2)25(38-15(4)32)14(3)19-21(31)22(34)20-24(36)27-29(7,40-26(20)23(19)35)11-10-17-30(27,8)16(33)12-18(39-17)28(5,6)37/h13-14,16-18,24-25,27,33,36-37H,9-12,31H2,1-8H3/t13-,14+,16+,17-,18-,24-,25-,27+,29-,30+/m1/s1 3D Structure for NP0018182 (Arthripenoid E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H45NO9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 563.6880 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 563.30943 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3R,4R)-2-[(2R,4S,4aS,4bS,5S,10aR,12aR)-7-amino-4,5-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4a,4b,5,6,9,10a,11,12,12a-dodecahydro-1,10-dioxatetraphen-8-yl]-4-methylhexan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3R,4R)-2-[(2R,4S,4aS,4bS,5S,10aR,12aR)-7-amino-4,5-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphen-8-yl]-4-methylhexan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)C1=C(N)C(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@H](C[C@H](O)[C@]4(C)[C@H]3[C@@H]2O)C(C)(C)O)C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H45NO9/c1-9-13(2)25(38-15(4)32)14(3)19-21(31)22(34)20-24(36)27-29(7,40-26(20)23(19)35)11-10-17-30(27,8)16(33)12-18(39-17)28(5,6)37/h13-14,16-18,24-25,27,33,36-37H,9-12,31H2,1-8H3/t13-,14+,16+,17-,18-,24-,25-,27+,29-,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UWVDLSYBNGFSIM-HJKQHHPISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Show more...||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA024406 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78439909 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139591542 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |