Showing NP-Card for macplocimine A (NP0042762)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:20:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0042762 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | macplocimine A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | macplocimine A is found in Thioploca sp. macplocimine A was first documented in 2013 (Li, X., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0042762 (macplocimine A)Mrv1652306212102203D 74 76 0 0 0 0 999 V2000 -1.6591 -5.7717 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8323 -4.5458 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2747 -3.4244 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4806 -2.3014 0.9797 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 -1.0647 1.5981 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8595 -1.3348 2.8724 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0338 -0.1431 3.8282 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2810 1.0568 3.0955 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9002 0.0562 4.8578 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4999 0.0877 4.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 1.1650 3.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 2.5988 3.8904 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5810 3.3728 4.7453 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7529 3.1674 2.4633 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1478 3.4034 1.8609 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1729 3.3015 0.3144 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4745 3.9408 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0184 1.8291 -0.1568 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0539 1.0337 0.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0592 1.6055 -1.6767 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8233 2.1199 -2.4209 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3825 1.1756 -2.2843 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6315 1.8783 -1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3398 2.7056 -2.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4799 3.3868 -2.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 4.1959 -3.1162 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9335 3.2740 -0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2420 2.4606 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6877 2.3966 1.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1162 1.7517 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4183 0.9789 0.4283 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8668 -0.3347 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 -0.8460 -0.1143 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8155 -2.2596 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 -1.2690 0.5191 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2693 -3.4146 -0.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5651 -4.5727 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 -5.5700 -0.7674 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7298 -6.0105 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 -6.6268 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6782 -5.6439 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3029 -3.3610 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1847 -0.4226 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4379 -2.1775 3.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8681 -1.6452 2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 -0.3307 4.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4112 1.7641 3.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9432 -0.7665 5.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0912 0.9683 5.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9983 -0.8805 4.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2237 0.9812 3.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2649 2.6913 4.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5061 3.1838 4.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2399 4.1383 2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 2.5176 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 4.4066 2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 2.7140 2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3381 3.8937 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 3.3651 0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4822 4.0241 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 4.9577 0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0769 1.4339 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 0.1132 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9574 2.0695 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 0.5345 -1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5874 3.1422 -2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0786 2.1830 -3.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 0.7231 -3.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1508 0.3266 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9901 2.8156 -3.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7749 4.1549 -3.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8129 3.8198 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0821 1.8104 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2147 -3.4124 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 23 30 2 0 0 0 0 16 18 1 0 0 0 0 5 6 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 6 7 1 0 0 0 0 21 22 1 0 0 0 0 30 28 1 0 0 0 0 22 23 1 0 0 0 0 7 9 1 0 0 0 0 28 29 1 0 0 0 0 28 27 2 0 0 0 0 25 26 1 0 0 0 0 9 10 1 0 0 0 0 5 4 1 0 0 0 0 4 3 1 0 0 0 0 25 24 2 0 0 0 0 10 11 2 0 0 0 0 30 31 1 0 0 0 0 11 12 1 0 0 0 0 24 23 1 0 0 0 0 4 34 1 0 0 0 0 3 2 2 0 0 0 0 2 37 1 0 0 0 0 37 36 1 0 0 0 0 36 34 1 0 0 0 0 12 13 1 0 0 0 0 34 35 2 0 0 0 0 31 32 1 0 0 0 0 37 38 2 0 0 0 0 12 14 1 0 0 0 0 2 1 1 0 0 0 0 27 25 1 0 0 0 0 16 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 32 5 1 0 0 0 0 32 33 2 0 0 0 0 15 16 1 0 0 0 0 7 8 1 0 0 0 0 27 72 1 0 0 0 0 24 70 1 0 0 0 0 5 43 1 1 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 1 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 1 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 58 1 6 0 0 0 18 62 1 1 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 29 73 1 0 0 0 0 26 71 1 0 0 0 0 3 42 1 0 0 0 0 36 74 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 19 63 1 0 0 0 0 8 47 1 0 0 0 0 M END 3D MOL for NP0042762 (macplocimine A)RDKit 3D 74 76 0 0 0 0 0 0 0 0999 V2000 -1.6591 -5.7717 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8323 -4.5458 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2747 -3.4244 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4806 -2.3014 0.9797 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 -1.0647 1.5981 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8595 -1.3348 2.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0338 -0.1431 3.8282 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2810 1.0568 3.0955 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9002 0.0562 4.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4999 0.0877 4.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 1.1650 3.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 2.5988 3.8904 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5810 3.3728 4.7453 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7529 3.1674 2.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1478 3.4034 1.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 3.3015 0.3144 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4745 3.9408 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0184 1.8291 -0.1568 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0539 1.0337 0.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0592 1.6055 -1.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 2.1199 -2.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3825 1.1756 -2.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6315 1.8783 -1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3398 2.7056 -2.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4799 3.3868 -2.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 4.1959 -3.1162 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9335 3.2740 -0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2420 2.4606 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6877 2.3966 1.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1162 1.7517 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4183 0.9789 0.4283 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8668 -0.3347 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 -0.8460 -0.1143 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8155 -2.2596 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 -1.2690 0.5191 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2693 -3.4146 -0.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5651 -4.5727 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 -5.5700 -0.7674 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7298 -6.0105 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 -6.6268 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6782 -5.6439 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3029 -3.3610 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1847 -0.4226 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4379 -2.1775 3.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8681 -1.6452 2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 -0.3307 4.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4112 1.7641 3.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9432 -0.7665 5.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0912 0.9683 5.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9983 -0.8805 4.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2237 0.9812 3.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2649 2.6913 4.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5061 3.1838 4.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2399 4.1383 2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 2.5176 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 4.4066 2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 2.7140 2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3381 3.8937 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 3.3651 0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4822 4.0241 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 4.9577 0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0769 1.4339 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 0.1132 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9574 2.0695 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 0.5345 -1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5874 3.1422 -2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0786 2.1830 -3.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 0.7231 -3.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1508 0.3266 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9901 2.8156 -3.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7749 4.1549 -3.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8129 3.8198 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0821 1.8104 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2147 -3.4124 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 23 30 2 0 16 18 1 0 5 6 1 0 18 20 1 0 20 21 1 0 6 7 1 0 21 22 1 0 30 28 1 0 22 23 1 0 7 9 1 0 28 29 1 0 28 27 2 0 25 26 1 0 9 10 1 0 5 4 1 0 4 3 1 0 25 24 2 0 10 11 2 0 30 31 1 0 11 12 1 0 24 23 1 0 4 34 1 0 3 2 2 0 2 37 1 0 37 36 1 0 36 34 1 0 12 13 1 0 34 35 2 0 31 32 1 0 37 38 2 0 12 14 1 0 2 1 1 0 27 25 1 0 16 17 1 0 14 15 1 0 18 19 1 0 32 5 1 0 32 33 2 0 15 16 1 0 7 8 1 0 27 72 1 0 24 70 1 0 5 43 1 1 6 44 1 0 6 45 1 0 7 46 1 1 9 48 1 0 9 49 1 0 10 50 1 0 11 51 1 0 12 52 1 1 13 53 1 0 14 54 1 0 14 55 1 0 15 56 1 0 15 57 1 0 16 58 1 6 18 62 1 1 20 64 1 0 20 65 1 0 21 66 1 0 21 67 1 0 22 68 1 0 22 69 1 0 29 73 1 0 26 71 1 0 3 42 1 0 36 74 1 0 1 39 1 0 1 40 1 0 1 41 1 0 17 59 1 0 17 60 1 0 17 61 1 0 19 63 1 0 8 47 1 0 M END 3D SDF for NP0042762 (macplocimine A)Mrv1652306212102203D 74 76 0 0 0 0 999 V2000 -1.6591 -5.7717 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8323 -4.5458 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2747 -3.4244 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4806 -2.3014 0.9797 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 -1.0647 1.5981 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8595 -1.3348 2.8724 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0338 -0.1431 3.8282 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2810 1.0568 3.0955 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9002 0.0562 4.8578 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4999 0.0877 4.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 1.1650 3.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 2.5988 3.8904 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5810 3.3728 4.7453 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7529 3.1674 2.4633 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1478 3.4034 1.8609 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1729 3.3015 0.3144 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4745 3.9408 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0184 1.8291 -0.1568 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0539 1.0337 0.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0592 1.6055 -1.6767 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8233 2.1199 -2.4209 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3825 1.1756 -2.2843 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6315 1.8783 -1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3398 2.7056 -2.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4799 3.3868 -2.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 4.1959 -3.1162 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9335 3.2740 -0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2420 2.4606 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6877 2.3966 1.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1162 1.7517 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4183 0.9789 0.4283 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8668 -0.3347 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 -0.8460 -0.1143 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8155 -2.2596 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 -1.2690 0.5191 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2693 -3.4146 -0.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5651 -4.5727 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 -5.5700 -0.7674 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7298 -6.0105 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 -6.6268 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6782 -5.6439 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3029 -3.3610 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1847 -0.4226 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4379 -2.1775 3.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8681 -1.6452 2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 -0.3307 4.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4112 1.7641 3.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9432 -0.7665 5.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0912 0.9683 5.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9983 -0.8805 4.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2237 0.9812 3.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2649 2.6913 4.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5061 3.1838 4.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2399 4.1383 2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 2.5176 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 4.4066 2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 2.7140 2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3381 3.8937 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 3.3651 0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4822 4.0241 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 4.9577 0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0769 1.4339 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 0.1132 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9574 2.0695 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 0.5345 -1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5874 3.1422 -2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0786 2.1830 -3.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 0.7231 -3.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1508 0.3266 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9901 2.8156 -3.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7749 4.1549 -3.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8129 3.8198 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0821 1.8104 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2147 -3.4124 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 23 30 2 0 0 0 0 16 18 1 0 0 0 0 5 6 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 6 7 1 0 0 0 0 21 22 1 0 0 0 0 30 28 1 0 0 0 0 22 23 1 0 0 0 0 7 9 1 0 0 0 0 28 29 1 0 0 0 0 28 27 2 0 0 0 0 25 26 1 0 0 0 0 9 10 1 0 0 0 0 5 4 1 0 0 0 0 4 3 1 0 0 0 0 25 24 2 0 0 0 0 10 11 2 0 0 0 0 30 31 1 0 0 0 0 11 12 1 0 0 0 0 24 23 1 0 0 0 0 4 34 1 0 0 0 0 3 2 2 0 0 0 0 2 37 1 0 0 0 0 37 36 1 0 0 0 0 36 34 1 0 0 0 0 12 13 1 0 0 0 0 34 35 2 0 0 0 0 31 32 1 0 0 0 0 37 38 2 0 0 0 0 12 14 1 0 0 0 0 2 1 1 0 0 0 0 27 25 1 0 0 0 0 16 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 32 5 1 0 0 0 0 32 33 2 0 0 0 0 15 16 1 0 0 0 0 7 8 1 0 0 0 0 27 72 1 0 0 0 0 24 70 1 0 0 0 0 5 43 1 1 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 1 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 1 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 58 1 6 0 0 0 18 62 1 1 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 29 73 1 0 0 0 0 26 71 1 0 0 0 0 3 42 1 0 0 0 0 36 74 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 19 63 1 0 0 0 0 8 47 1 0 0 0 0 M END > <DATABASE_ID> NP0042762 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C2=C(OC(=O)[C@]([H])(N3C([H])=C(C(=O)N([H])C3=O)C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])\C([H])=C([H])/[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C2([H])[H])C(O[H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C27H36N2O9/c1-15-9-10-18(30)6-4-7-19(31)12-21(29-14-16(2)25(35)28-27(29)37)26(36)38-24-17(5-3-8-22(15)33)11-20(32)13-23(24)34/h4,6,11,13-15,18-19,21-22,30-34H,3,5,7-10,12H2,1-2H3,(H,28,35,37)/b6-4-/t15-,18-,19-,21-,22-/m1/s1 > <INCHI_KEY> NESZAMFVBHHTFQ-UGWJALHYSA-N > <FORMULA> C27H36N2O9 > <MOLECULAR_WEIGHT> 532.59 > <EXACT_MASS> 532.242080747 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 74 > <JCHEM_AVERAGE_POLARIZABILITY> 54.74608039798015 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 5-methyl-1-[(3R,5R,9S,12R,13R)-5,9,13,18,20-pentahydroxy-12-methyl-2-oxo-3,4,5,6,9,10,11,12,13,14,15,16-dodecahydro-2H-1-benzoxacyclooctadecin-3-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione > <ALOGPS_LOGP> 1.49 > <JCHEM_LOGP> 2.6013185413333337 > <ALOGPS_LOGS> -3.34 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 10.104138329794187 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.437533218866239 > <JCHEM_PKA_STRONGEST_BASIC> -1.6260387244036782 > <JCHEM_POLAR_SURFACE_AREA> 176.86 > <JCHEM_REFRACTIVITY> 138.4822 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.44e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 5-methyl-1-[(3R,5R,9S,12R,13R)-5,9,13,18,20-pentahydroxy-12-methyl-2-oxo-3,4,5,6,9,10,11,12,13,14,15,16-dodecahydro-1-benzoxacyclooctadecin-3-yl]-3H-pyrimidine-2,4-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0042762 (macplocimine A)RDKit 3D 74 76 0 0 0 0 0 0 0 0999 V2000 -1.6591 -5.7717 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8323 -4.5458 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2747 -3.4244 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4806 -2.3014 0.9797 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 -1.0647 1.5981 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8595 -1.3348 2.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0338 -0.1431 3.8282 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2810 1.0568 3.0955 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9002 0.0562 4.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4999 0.0877 4.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 1.1650 3.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 2.5988 3.8904 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5810 3.3728 4.7453 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7529 3.1674 2.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1478 3.4034 1.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 3.3015 0.3144 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4745 3.9408 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0184 1.8291 -0.1568 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0539 1.0337 0.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0592 1.6055 -1.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 2.1199 -2.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3825 1.1756 -2.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6315 1.8783 -1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3398 2.7056 -2.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4799 3.3868 -2.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 4.1959 -3.1162 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9335 3.2740 -0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2420 2.4606 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6877 2.3966 1.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1162 1.7517 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4183 0.9789 0.4283 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8668 -0.3347 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 -0.8460 -0.1143 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8155 -2.2596 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 -1.2690 0.5191 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2693 -3.4146 -0.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5651 -4.5727 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 -5.5700 -0.7674 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7298 -6.0105 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 -6.6268 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6782 -5.6439 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3029 -3.3610 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1847 -0.4226 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4379 -2.1775 3.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8681 -1.6452 2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 -0.3307 4.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4112 1.7641 3.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9432 -0.7665 5.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0912 0.9683 5.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9983 -0.8805 4.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2237 0.9812 3.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2649 2.6913 4.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5061 3.1838 4.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2399 4.1383 2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 2.5176 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 4.4066 2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 2.7140 2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3381 3.8937 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 3.3651 0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4822 4.0241 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 4.9577 0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0769 1.4339 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 0.1132 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9574 2.0695 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 0.5345 -1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5874 3.1422 -2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0786 2.1830 -3.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 0.7231 -3.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1508 0.3266 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9901 2.8156 -3.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7749 4.1549 -3.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8129 3.8198 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0821 1.8104 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2147 -3.4124 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 23 30 2 0 16 18 1 0 5 6 1 0 18 20 1 0 20 21 1 0 6 7 1 0 21 22 1 0 30 28 1 0 22 23 1 0 7 9 1 0 28 29 1 0 28 27 2 0 25 26 1 0 9 10 1 0 5 4 1 0 4 3 1 0 25 24 2 0 10 11 2 0 30 31 1 0 11 12 1 0 24 23 1 0 4 34 1 0 3 2 2 0 2 37 1 0 37 36 1 0 36 34 1 0 12 13 1 0 34 35 2 0 31 32 1 0 37 38 2 0 12 14 1 0 2 1 1 0 27 25 1 0 16 17 1 0 14 15 1 0 18 19 1 0 32 5 1 0 32 33 2 0 15 16 1 0 7 8 1 0 27 72 1 0 24 70 1 0 5 43 1 1 6 44 1 0 6 45 1 0 7 46 1 1 9 48 1 0 9 49 1 0 10 50 1 0 11 51 1 0 12 52 1 1 13 53 1 0 14 54 1 0 14 55 1 0 15 56 1 0 15 57 1 0 16 58 1 6 18 62 1 1 20 64 1 0 20 65 1 0 21 66 1 0 21 67 1 0 22 68 1 0 22 69 1 0 29 73 1 0 26 71 1 0 3 42 1 0 36 74 1 0 1 39 1 0 1 40 1 0 1 41 1 0 17 59 1 0 17 60 1 0 17 61 1 0 19 63 1 0 8 47 1 0 M END PDB for NP0042762 (macplocimine A)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -1.659 -5.772 0.022 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.832 -4.546 0.231 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.275 -3.424 0.813 0.00 0.00 C+0 HETATM 4 N UNK 0 -0.481 -2.301 0.980 0.00 0.00 N+0 HETATM 5 C UNK 0 -1.033 -1.065 1.598 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.859 -1.335 2.872 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.034 -0.143 3.828 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.281 1.057 3.095 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.900 0.056 4.858 0.00 0.00 C+0 HETATM 10 C UNK 0 0.500 0.088 4.315 0.00 0.00 C+0 HETATM 11 C UNK 0 1.208 1.165 3.934 0.00 0.00 C+0 HETATM 12 C UNK 0 0.752 2.599 3.890 0.00 0.00 C+0 HETATM 13 O UNK 0 1.581 3.373 4.745 0.00 0.00 O+0 HETATM 14 C UNK 0 0.753 3.167 2.463 0.00 0.00 C+0 HETATM 15 C UNK 0 2.148 3.403 1.861 0.00 0.00 C+0 HETATM 16 C UNK 0 2.173 3.301 0.314 0.00 0.00 C+0 HETATM 17 C UNK 0 3.474 3.941 -0.190 0.00 0.00 C+0 HETATM 18 C UNK 0 2.018 1.829 -0.157 0.00 0.00 C+0 HETATM 19 O UNK 0 3.054 1.034 0.428 0.00 0.00 O+0 HETATM 20 C UNK 0 2.059 1.605 -1.677 0.00 0.00 C+0 HETATM 21 C UNK 0 0.823 2.120 -2.421 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.383 1.176 -2.284 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.632 1.878 -1.814 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.340 2.706 -2.701 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.480 3.387 -2.270 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.181 4.196 -3.116 0.00 0.00 O+0 HETATM 27 C UNK 0 -3.934 3.274 -0.961 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.242 2.461 -0.074 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.688 2.397 1.215 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.116 1.752 -0.504 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.418 0.979 0.428 0.00 0.00 O+0 HETATM 32 C UNK 0 -1.867 -0.335 0.536 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.772 -0.846 -0.114 0.00 0.00 O+0 HETATM 34 C UNK 0 0.816 -2.260 0.476 0.00 0.00 C+0 HETATM 35 O UNK 0 1.544 -1.269 0.519 0.00 0.00 O+0 HETATM 36 N UNK 0 1.269 -3.415 -0.099 0.00 0.00 N+0 HETATM 37 C UNK 0 0.565 -4.573 -0.253 0.00 0.00 C+0 HETATM 38 O UNK 0 1.058 -5.570 -0.767 0.00 0.00 O+0 HETATM 39 H UNK 0 -1.730 -6.011 -1.044 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.216 -6.627 0.543 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.678 -5.644 0.402 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.303 -3.361 1.159 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.185 -0.423 1.845 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.438 -2.178 3.435 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.868 -1.645 2.567 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.946 -0.331 4.410 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.411 1.764 3.761 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.943 -0.767 5.584 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.091 0.968 5.436 0.00 0.00 H+0 HETATM 50 H UNK 0 0.998 -0.881 4.255 0.00 0.00 H+0 HETATM 51 H UNK 0 2.224 0.981 3.583 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.265 2.691 4.282 0.00 0.00 H+0 HETATM 53 H UNK 0 2.506 3.184 4.516 0.00 0.00 H+0 HETATM 54 H UNK 0 0.240 4.138 2.478 0.00 0.00 H+0 HETATM 55 H UNK 0 0.147 2.518 1.828 0.00 0.00 H+0 HETATM 56 H UNK 0 2.472 4.407 2.168 0.00 0.00 H+0 HETATM 57 H UNK 0 2.888 2.714 2.280 0.00 0.00 H+0 HETATM 58 H UNK 0 1.338 3.894 -0.080 0.00 0.00 H+0 HETATM 59 H UNK 0 4.353 3.365 0.119 0.00 0.00 H+0 HETATM 60 H UNK 0 3.482 4.024 -1.280 0.00 0.00 H+0 HETATM 61 H UNK 0 3.585 4.958 0.203 0.00 0.00 H+0 HETATM 62 H UNK 0 1.077 1.434 0.228 0.00 0.00 H+0 HETATM 63 H UNK 0 2.710 0.113 0.438 0.00 0.00 H+0 HETATM 64 H UNK 0 2.957 2.070 -2.099 0.00 0.00 H+0 HETATM 65 H UNK 0 2.188 0.535 -1.884 0.00 0.00 H+0 HETATM 66 H UNK 0 0.587 3.142 -2.106 0.00 0.00 H+0 HETATM 67 H UNK 0 1.079 2.183 -3.487 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.596 0.723 -3.262 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.151 0.327 -1.632 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.990 2.816 -3.724 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.775 4.155 -3.997 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.813 3.820 -0.634 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.082 1.810 1.715 0.00 0.00 H+0 HETATM 74 H UNK 0 2.215 -3.412 -0.449 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 3 37 1 CONECT 3 4 2 42 CONECT 4 5 3 34 CONECT 5 6 4 32 43 CONECT 6 5 7 44 45 CONECT 7 6 9 8 46 CONECT 8 7 47 CONECT 9 7 10 48 49 CONECT 10 9 11 50 CONECT 11 10 12 51 CONECT 12 11 13 14 52 CONECT 13 12 53 CONECT 14 12 15 54 55 CONECT 15 14 16 56 57 CONECT 16 18 17 15 58 CONECT 17 16 59 60 61 CONECT 18 16 20 19 62 CONECT 19 18 63 CONECT 20 18 21 64 65 CONECT 21 20 22 66 67 CONECT 22 21 23 68 69 CONECT 23 30 22 24 CONECT 24 25 23 70 CONECT 25 26 24 27 CONECT 26 25 71 CONECT 27 28 25 72 CONECT 28 30 29 27 CONECT 29 28 73 CONECT 30 23 28 31 CONECT 31 30 32 CONECT 32 31 5 33 CONECT 33 32 CONECT 34 4 36 35 CONECT 35 34 CONECT 36 37 34 74 CONECT 37 2 36 38 CONECT 38 37 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 3 CONECT 43 5 CONECT 44 6 CONECT 45 6 CONECT 46 7 CONECT 47 8 CONECT 48 9 CONECT 49 9 CONECT 50 10 CONECT 51 11 CONECT 52 12 CONECT 53 13 CONECT 54 14 CONECT 55 14 CONECT 56 15 CONECT 57 15 CONECT 58 16 CONECT 59 17 CONECT 60 17 CONECT 61 17 CONECT 62 18 CONECT 63 19 CONECT 64 20 CONECT 65 20 CONECT 66 21 CONECT 67 21 CONECT 68 22 CONECT 69 22 CONECT 70 24 CONECT 71 26 CONECT 72 27 CONECT 73 29 CONECT 74 36 MASTER 0 0 0 0 0 0 0 0 74 0 152 0 END SMILES for NP0042762 (macplocimine A)[H]OC1=C([H])C2=C(OC(=O)[C@]([H])(N3C([H])=C(C(=O)N([H])C3=O)C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])\C([H])=C([H])/[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C2([H])[H])C(O[H])=C1[H] INCHI for NP0042762 (macplocimine A)InChI=1S/C27H36N2O9/c1-15-9-10-18(30)6-4-7-19(31)12-21(29-14-16(2)25(35)28-27(29)37)26(36)38-24-17(5-3-8-22(15)33)11-20(32)13-23(24)34/h4,6,11,13-15,18-19,21-22,30-34H,3,5,7-10,12H2,1-2H3,(H,28,35,37)/b6-4-/t15-,18-,19-,21-,22-/m1/s1 3D Structure for NP0042762 (macplocimine A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C27H36N2O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 532.5900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 532.24208 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 5-methyl-1-[(3R,5R,9S,12R,13R)-5,9,13,18,20-pentahydroxy-12-methyl-2-oxo-3,4,5,6,9,10,11,12,13,14,15,16-dodecahydro-2H-1-benzoxacyclooctadecin-3-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 5-methyl-1-[(3R,5R,9S,12R,13R)-5,9,13,18,20-pentahydroxy-12-methyl-2-oxo-3,4,5,6,9,10,11,12,13,14,15,16-dodecahydro-1-benzoxacyclooctadecin-3-yl]-3H-pyrimidine-2,4-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C2=C(OC(=O)[C@]([H])(N3C([H])=C(C(=O)N([H])C3=O)C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])\C([H])=C([H])/[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C2([H])[H])C(O[H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C27H36N2O9/c1-15-9-10-18(30)6-4-7-19(31)12-21(29-14-16(2)25(35)28-27(29)37)26(36)38-24-17(5-3-8-22(15)33)11-20(32)13-23(24)34/h4,6,11,13-15,18-19,21-22,30-34H,3,5,7-10,12H2,1-2H3,(H,28,35,37)/b6-4-/t15-,18-,19-,21-,22-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NESZAMFVBHHTFQ-UGWJALHYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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