Showing NP-Card for Ammocidin (NP0003932)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:28:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:47:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003932 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ammocidin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Ammocidin is found in Saccharothrix and Saccharothrix sp. AJ9571. It was first documented in 2001 (PMID: 11714226). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003932 (Ammocidin)Mrv1652307012117493D 177181 0 0 0 0 999 V2000 -3.5690 -0.5100 -4.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3632 0.2334 -3.6819 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0877 1.3910 -3.6731 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9511 2.2807 -2.4913 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3911 1.6690 -1.2047 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5727 0.4729 -0.8510 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2801 0.8208 -0.7422 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3350 -0.1909 -0.5989 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9502 -0.4581 -1.9005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1841 0.3344 0.1566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4178 0.7845 1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 -0.2604 -0.0234 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5841 -0.0455 -1.4493 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9500 0.2139 -1.8952 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8649 -0.0096 -3.3324 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6491 -1.0529 -3.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6471 1.4883 -1.7850 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7709 2.0925 -3.0721 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2238 2.4931 -0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 3.4446 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1929 4.3082 0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3421 3.7423 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5160 3.3950 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6515 4.0601 -0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8662 2.7380 1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1334 1.5059 1.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4775 1.2513 2.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1676 0.3803 0.6142 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4716 0.2337 0.0642 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4560 -0.1215 -1.2679 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9737 -1.4044 -1.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2963 -1.4901 -1.1212 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9228 -2.4351 -2.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1587 -0.3027 -1.0409 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6202 -0.1577 0.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5733 1.0115 -1.4525 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4962 1.6716 -2.2648 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2980 0.7019 -2.1956 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6878 1.7573 -2.7992 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1079 -0.9089 1.5246 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4383 -1.4933 1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2520 -1.8844 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8912 -1.7152 0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2968 -2.8089 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2612 -0.5970 1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5319 -0.4891 2.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0639 0.8096 2.7354 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7962 1.7372 3.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1359 -1.5908 3.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1903 -2.4507 2.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 -3.5535 3.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5168 -2.3474 1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9408 -3.4879 1.2273 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3809 -1.4107 0.6042 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9355 -1.4597 -0.0507 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1893 -2.3970 -1.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4507 -3.5479 -0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1634 -1.3245 0.7971 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8434 -1.2120 2.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0918 -0.2137 0.4223 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1530 0.8442 1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3762 -0.6514 0.2662 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6826 -1.6065 -0.6289 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4771 -2.6925 0.0989 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6164 -2.0440 0.8682 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5915 -3.0072 1.0508 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1405 -0.8269 0.1386 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5084 -0.7478 0.3558 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9054 0.3155 1.1389 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6925 1.2830 0.3058 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.8375 0.4948 -0.3076 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.6131 1.2979 -1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2827 -0.6266 -0.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7042 0.0553 0.8688 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.8958 0.7899 0.8591 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0003 0.3469 2.1638 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.7400 -0.4694 3.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6913 -0.0662 2.2087 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7916 -0.8253 -1.3073 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1211 0.4715 -2.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5383 -1.1815 -1.6547 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9416 -1.4398 -4.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2496 -0.0031 -5.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6114 -0.8933 -4.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7566 1.9642 -4.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1594 1.1337 -3.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8494 2.5439 -2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5209 3.2231 -2.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4695 1.3407 -1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4474 2.4177 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7058 -0.2863 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 -1.1754 -2.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 1.4119 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2407 1.4765 1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3655 -0.0514 2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5058 1.3972 1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8198 0.5518 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9436 0.7966 -1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2286 -0.9586 -2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6737 -0.5918 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5089 -1.1314 -4.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2898 -2.0641 -3.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7313 -0.9329 -3.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7464 1.2902 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2145 2.9091 -3.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1612 2.4545 -0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3094 3.9832 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1064 4.2447 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 5.3809 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4504 4.5459 -1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6374 3.7214 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6011 5.1350 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4457 3.9768 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0319 3.4349 2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9039 2.1953 3.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6239 0.9515 3.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3137 0.5382 3.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4221 0.2801 -0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3733 -0.1614 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4837 -2.0935 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5026 -2.1571 -3.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0091 -2.2311 -2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7275 -3.4820 -1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1243 -0.4943 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3755 0.4836 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3834 1.6253 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3859 2.6418 -2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6377 0.0257 -3.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7113 1.6981 -2.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6060 -0.6898 2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6057 -1.8239 2.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3051 -0.8802 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5368 -2.4681 1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7016 -2.7507 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1884 -3.7109 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0305 -3.1175 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3782 -2.6296 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 0.3771 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6869 2.0115 2.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 1.2495 4.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1301 2.6046 3.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5629 -1.6956 4.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3316 -4.3893 3.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7909 -3.9822 4.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 -3.1401 4.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 -1.9130 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 -4.2755 -1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 -3.9842 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3774 -3.2465 -1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7547 -2.2862 0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5581 -2.0906 2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5409 1.7424 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1979 1.1174 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7142 0.4178 2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8491 -2.0870 -1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9173 -3.3385 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8925 -3.3084 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2155 -1.7755 1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4946 -2.6256 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6811 0.0514 0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9755 0.8663 1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0897 2.1164 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1243 1.7880 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2376 2.3362 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5845 0.7863 -2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6921 1.3282 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4152 -0.5857 -1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8866 -1.0416 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5787 0.2008 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1535 1.4047 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4115 -1.5101 3.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8269 -0.4557 2.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6693 0.0525 4.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4822 -1.5863 -1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9231 1.2851 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5033 0.6149 -2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1727 0.5651 -2.3131 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 4 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 6 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 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 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 28 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 46 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 8 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 6 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 6 0 0 0 71 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 67 79 1 0 0 0 0 79 80 1 0 0 0 0 79 81 1 0 0 0 0 60 6 1 0 0 0 0 81 63 1 0 0 0 0 54 12 1 0 0 0 0 78 69 1 0 0 0 0 38 30 1 0 0 0 0 1 82 1 0 0 0 0 1 83 1 0 0 0 0 1 84 1 0 0 0 0 3 85 1 0 0 0 0 3 86 1 0 0 0 0 4 87 1 0 0 0 0 4 88 1 0 0 0 0 5 89 1 0 0 0 0 5 90 1 0 0 0 0 6 91 1 6 0 0 0 9 92 1 0 0 0 0 10 93 1 6 0 0 0 11 94 1 0 0 0 0 11 95 1 0 0 0 0 11 96 1 0 0 0 0 12 97 1 1 0 0 0 13 98 1 0 0 0 0 13 99 1 0 0 0 0 14100 1 1 0 0 0 16101 1 0 0 0 0 16102 1 0 0 0 0 16103 1 0 0 0 0 17104 1 1 0 0 0 18105 1 0 0 0 0 19106 1 0 0 0 0 21107 1 0 0 0 0 21108 1 0 0 0 0 21109 1 0 0 0 0 22110 1 0 0 0 0 24111 1 0 0 0 0 24112 1 0 0 0 0 24113 1 0 0 0 0 25114 1 0 0 0 0 27115 1 0 0 0 0 27116 1 0 0 0 0 27117 1 0 0 0 0 28118 1 6 0 0 0 30119 1 6 0 0 0 32120 1 1 0 0 0 33121 1 0 0 0 0 33122 1 0 0 0 0 33123 1 0 0 0 0 34124 1 6 0 0 0 35125 1 0 0 0 0 36126 1 1 0 0 0 37127 1 0 0 0 0 38128 1 6 0 0 0 39129 1 0 0 0 0 40130 1 1 0 0 0 41131 1 0 0 0 0 41132 1 0 0 0 0 41133 1 0 0 0 0 42134 1 0 0 0 0 44135 1 0 0 0 0 44136 1 0 0 0 0 44137 1 0 0 0 0 45138 1 0 0 0 0 48139 1 0 0 0 0 48140 1 0 0 0 0 48141 1 0 0 0 0 49142 1 0 0 0 0 51143 1 0 0 0 0 51144 1 0 0 0 0 51145 1 0 0 0 0 55146 1 1 0 0 0 57147 1 0 0 0 0 57148 1 0 0 0 0 57149 1 0 0 0 0 58150 1 1 0 0 0 59151 1 0 0 0 0 61152 1 0 0 0 0 61153 1 0 0 0 0 61154 1 0 0 0 0 63155 1 6 0 0 0 64156 1 0 0 0 0 64157 1 0 0 0 0 65158 1 1 0 0 0 66159 1 0 0 0 0 67160 1 1 0 0 0 69161 1 1 0 0 0 70162 1 0 0 0 0 70163 1 0 0 0 0 72164 1 0 0 0 0 72165 1 0 0 0 0 72166 1 0 0 0 0 73167 1 0 0 0 0 74168 1 6 0 0 0 75169 1 0 0 0 0 76170 1 1 0 0 0 77171 1 0 0 0 0 77172 1 0 0 0 0 77173 1 0 0 0 0 79174 1 6 0 0 0 80175 1 0 0 0 0 80176 1 0 0 0 0 80177 1 0 0 0 0 M END 3D MOL for NP0003932 (Ammocidin)RDKit 3D 177181 0 0 0 0 0 0 0 0999 V2000 -3.5690 -0.5100 -4.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3632 0.2334 -3.6819 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0877 1.3910 -3.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9511 2.2807 -2.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3911 1.6690 -1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5727 0.4729 -0.8510 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2801 0.8208 -0.7422 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3350 -0.1909 -0.5989 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9502 -0.4581 -1.9005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1841 0.3344 0.1566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4178 0.7845 1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 -0.2604 -0.0234 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5841 -0.0455 -1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 0.2139 -1.8952 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8649 -0.0096 -3.3324 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6491 -1.0529 -3.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6471 1.4883 -1.7850 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7709 2.0925 -3.0721 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2238 2.4931 -0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 3.4446 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1929 4.3082 0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3421 3.7423 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5160 3.3950 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6515 4.0601 -0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8662 2.7380 1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1334 1.5059 1.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4775 1.2513 2.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1676 0.3803 0.6142 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4716 0.2337 0.0642 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4560 -0.1215 -1.2679 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9737 -1.4044 -1.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2963 -1.4901 -1.1212 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9228 -2.4351 -2.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1587 -0.3027 -1.0409 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6202 -0.1577 0.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5733 1.0115 -1.4525 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4962 1.6716 -2.2648 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2980 0.7019 -2.1956 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6878 1.7573 -2.7992 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1079 -0.9089 1.5246 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4383 -1.4933 1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2520 -1.8844 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8912 -1.7152 0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2968 -2.8089 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2612 -0.5970 1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5319 -0.4891 2.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0639 0.8096 2.7354 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7962 1.7372 3.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1359 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-1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5089 -1.1314 -4.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2898 -2.0641 -3.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7313 -0.9329 -3.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7464 1.2902 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2145 2.9091 -3.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1612 2.4545 -0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3094 3.9832 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1064 4.2447 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 5.3809 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4504 4.5459 -1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6374 3.7214 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6011 5.1350 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4457 3.9768 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0319 3.4349 2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9039 2.1953 3.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6239 0.9515 3.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3137 0.5382 3.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4221 0.2801 -0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3733 -0.1614 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4837 -2.0935 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5026 -2.1571 -3.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0091 -2.2311 -2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7275 -3.4820 -1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1243 -0.4943 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3755 0.4836 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3834 1.6253 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3859 2.6418 -2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6377 0.0257 -3.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7113 1.6981 -2.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6060 -0.6898 2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6057 -1.8239 2.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3051 -0.8802 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5368 -2.4681 1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7016 -2.7507 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1884 -3.7109 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0305 -3.1175 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3782 -2.6296 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 0.3771 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6869 2.0115 2.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 1.2495 4.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1301 2.6046 3.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5629 -1.6956 4.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3316 -4.3893 3.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7909 -3.9822 4.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 -3.1401 4.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 -1.9130 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 -4.2755 -1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 -3.9842 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3774 -3.2465 -1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7547 -2.2862 0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5581 -2.0906 2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5409 1.7424 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1979 1.1174 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7142 0.4178 2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8491 -2.0870 -1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9173 -3.3385 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8925 -3.3084 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2155 -1.7755 1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4946 -2.6256 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6811 0.0514 0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9755 0.8663 1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0897 2.1164 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1243 1.7880 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2376 2.3362 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5845 0.7863 -2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6921 1.3282 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4152 -0.5857 -1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8866 -1.0416 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5787 0.2008 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1535 1.4047 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4115 -1.5101 3.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8269 -0.4557 2.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6693 0.0525 4.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4822 -1.5863 -1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9231 1.2851 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5033 0.6149 -2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1727 0.5651 -2.3131 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 4 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 6 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 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 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 28 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 46 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 8 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 6 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 6 0 0 0 71 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 67 79 1 0 0 0 0 79 80 1 0 0 0 0 79 81 1 0 0 0 0 60 6 1 0 0 0 0 81 63 1 0 0 0 0 54 12 1 0 0 0 0 78 69 1 0 0 0 0 38 30 1 0 0 0 0 1 82 1 0 0 0 0 1 83 1 0 0 0 0 1 84 1 0 0 0 0 3 85 1 0 0 0 0 3 86 1 0 0 0 0 4 87 1 0 0 0 0 4 88 1 0 0 0 0 5 89 1 0 0 0 0 5 90 1 0 0 0 0 6 91 1 6 0 0 0 9 92 1 0 0 0 0 10 93 1 6 0 0 0 11 94 1 0 0 0 0 11 95 1 0 0 0 0 11 96 1 0 0 0 0 12 97 1 1 0 0 0 13 98 1 0 0 0 0 13 99 1 0 0 0 0 14100 1 1 0 0 0 16101 1 0 0 0 0 16102 1 0 0 0 0 16103 1 0 0 0 0 17104 1 1 0 0 0 18105 1 0 0 0 0 19106 1 0 0 0 0 21107 1 0 0 0 0 21108 1 0 0 0 0 21109 1 0 0 0 0 22110 1 0 0 0 0 24111 1 0 0 0 0 24112 1 0 0 0 0 24113 1 0 0 0 0 25114 1 0 0 0 0 27115 1 0 0 0 0 27116 1 0 0 0 0 27117 1 0 0 0 0 28118 1 6 0 0 0 30119 1 6 0 0 0 32120 1 1 0 0 0 33121 1 0 0 0 0 33122 1 0 0 0 0 33123 1 0 0 0 0 34124 1 6 0 0 0 35125 1 0 0 0 0 36126 1 1 0 0 0 37127 1 0 0 0 0 38128 1 6 0 0 0 39129 1 0 0 0 0 40130 1 1 0 0 0 41131 1 0 0 0 0 41132 1 0 0 0 0 41133 1 0 0 0 0 42134 1 0 0 0 0 44135 1 0 0 0 0 44136 1 0 0 0 0 44137 1 0 0 0 0 45138 1 0 0 0 0 48139 1 0 0 0 0 48140 1 0 0 0 0 48141 1 0 0 0 0 49142 1 0 0 0 0 51143 1 0 0 0 0 51144 1 0 0 0 0 51145 1 0 0 0 0 55146 1 1 0 0 0 57147 1 0 0 0 0 57148 1 0 0 0 0 57149 1 0 0 0 0 58150 1 1 0 0 0 59151 1 0 0 0 0 61152 1 0 0 0 0 61153 1 0 0 0 0 61154 1 0 0 0 0 63155 1 6 0 0 0 64156 1 0 0 0 0 64157 1 0 0 0 0 65158 1 1 0 0 0 66159 1 0 0 0 0 67160 1 1 0 0 0 69161 1 1 0 0 0 70162 1 0 0 0 0 70163 1 0 0 0 0 72164 1 0 0 0 0 72165 1 0 0 0 0 72166 1 0 0 0 0 73167 1 0 0 0 0 74168 1 6 0 0 0 75169 1 0 0 0 0 76170 1 1 0 0 0 77171 1 0 0 0 0 77172 1 0 0 0 0 77173 1 0 0 0 0 79174 1 6 0 0 0 80175 1 0 0 0 0 80176 1 0 0 0 0 80177 1 0 0 0 0 M END > <DATABASE_ID> NP0003932 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])[C@]([H])(O[C@@]2(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@@](O[H])(O[C@]2([H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])OC(=O)\C(=C(\[H])/C(/OC([H])([H])[H])=C(/[H])\C(=C([H])/[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])\C(=C(\[H])/C(=C(/[H])\C(=C([H])/[C@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C2([H])[H])\C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@](O[H])(C([H])([H])[H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C59H96O22/c1-29-20-30(2)24-40(60)43(72-15)27-42(77-55(67)34(6)25-39(71-14)23-31(3)22-33(5)50(32(4)21-29)79-56-49(64)48(63)47(62)36(8)76-56)35(7)59(69)54(73-16)53(66)58(12,44(80-59)18-17-19-70-13)81-45-26-41(61)51(37(9)74-45)78-46-28-57(11,68)52(65)38(10)75-46/h20-25,33,35-38,40-54,56,60-66,68-69H,17-19,26-28H2,1-16H3/b29-20-,30-24-,31-22-,32-21-,34-25-,39-23+/t33-,35+,36+,37-,38-,40+,41+,42+,43-,44-,45+,46+,47+,48-,49+,50-,51-,52-,53-,54-,56+,57-,58-,59+/m1/s1 > <INCHI_KEY> QVIWDCUKIZPUBD-HBCXBBLQSA-N > <FORMULA> C59H96O22 > <MOLECULAR_WEIGHT> 1157.395 > <EXACT_MASS> 1156.639324731 > <JCHEM_ACCEPTOR_COUNT> 21 > <JCHEM_ATOM_COUNT> 177 > <JCHEM_AVERAGE_POLARIZABILITY> 123.70758200966704 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3Z,5E,7Z,9R,10S,11Z,13Z,15Z,17S,18R,20S)-20-{1-[(2S,3R,4R,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl}-17-hydroxy-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one > <ALOGPS_LOGP> 3.29 > <JCHEM_LOGP> 3.338078180666668 > <ALOGPS_LOGS> -4.11 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.094086450940374 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.757308883484168 > <JCHEM_PKA_STRONGEST_BASIC> -3.315238509258454 > <JCHEM_POLAR_SURFACE_AREA> 309.9 > <JCHEM_REFRACTIVITY> 298.3831 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.02e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3Z,5E,7Z,9R,10S,11Z,13Z,15Z,17S,18R,20S)-20-{1-[(2S,3R,4R,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl}-17-hydroxy-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003932 (Ammocidin)RDKit 3D 177181 0 0 0 0 0 0 0 0999 V2000 -3.5690 -0.5100 -4.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3632 0.2334 -3.6819 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0877 1.3910 -3.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9511 2.2807 -2.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3911 1.6690 -1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5727 0.4729 -0.8510 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2801 0.8208 -0.7422 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3350 -0.1909 -0.5989 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9502 -0.4581 -1.9005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1841 0.3344 0.1566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4178 0.7845 1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 -0.2604 -0.0234 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5841 -0.0455 -1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 0.2139 -1.8952 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8649 -0.0096 -3.3324 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6491 -1.0529 -3.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6471 1.4883 -1.7850 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7709 2.0925 -3.0721 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2238 2.4931 -0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 3.4446 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1929 4.3082 0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3421 3.7423 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5160 3.3950 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6515 4.0601 -0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8662 2.7380 1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1334 1.5059 1.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4775 1.2513 2.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1676 0.3803 0.6142 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4716 0.2337 0.0642 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4560 -0.1215 -1.2679 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9737 -1.4044 -1.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2963 -1.4901 -1.1212 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9228 -2.4351 -2.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1587 -0.3027 -1.0409 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6202 -0.1577 0.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5733 1.0115 -1.4525 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4962 1.6716 -2.2648 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2980 0.7019 -2.1956 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6878 1.7573 -2.7992 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1079 -0.9089 1.5246 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4383 -1.4933 1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2520 -1.8844 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8912 -1.7152 0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2968 -2.8089 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2612 -0.5970 1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5319 -0.4891 2.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0639 0.8096 2.7354 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7962 1.7372 3.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1359 -1.5908 3.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1903 -2.4507 2.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 -3.5535 3.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5168 -2.3474 1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9408 -3.4879 1.2273 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3809 -1.4107 0.6042 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9355 -1.4597 -0.0507 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1893 -2.3970 -1.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4507 -3.5479 -0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1634 -1.3245 0.7971 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8434 -1.2120 2.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0918 -0.2137 0.4223 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1530 0.8442 1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3762 -0.6514 0.2662 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6826 -1.6065 -0.6289 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4771 -2.6925 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6164 -2.0440 0.8682 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5915 -3.0072 1.0508 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1405 -0.8269 0.1386 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5084 -0.7478 0.3558 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9054 0.3155 1.1389 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6925 1.2830 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8375 0.4948 -0.3076 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.6131 1.2979 -1.3028 C 0 0 0 0 0 0 0 0 0 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SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -3.569 -0.510 -4.814 0.00 0.00 C+0 HETATM 2 O UNK 0 -3.363 0.233 -3.682 0.00 0.00 O+0 HETATM 3 C UNK 0 -4.088 1.391 -3.673 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.951 2.281 -2.491 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.391 1.669 -1.205 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.573 0.473 -0.851 0.00 0.00 C+0 HETATM 7 O UNK 0 -2.280 0.821 -0.742 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.335 -0.191 -0.599 0.00 0.00 C+0 HETATM 9 O UNK 0 -0.950 -0.458 -1.901 0.00 0.00 O+0 HETATM 10 C UNK 0 -0.184 0.334 0.157 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.418 0.785 1.567 0.00 0.00 C+0 HETATM 12 C UNK 0 1.203 -0.260 -0.023 0.00 0.00 C+0 HETATM 13 C UNK 0 1.584 -0.046 -1.449 0.00 0.00 C+0 HETATM 14 C UNK 0 2.950 0.214 -1.895 0.00 0.00 C+0 HETATM 15 O UNK 0 2.865 -0.010 -3.332 0.00 0.00 O+0 HETATM 16 C UNK 0 3.649 -1.053 -3.734 0.00 0.00 C+0 HETATM 17 C UNK 0 3.647 1.488 -1.785 0.00 0.00 C+0 HETATM 18 O UNK 0 3.771 2.092 -3.072 0.00 0.00 O+0 HETATM 19 C UNK 0 3.224 2.493 -0.816 0.00 0.00 C+0 HETATM 20 C UNK 0 4.002 3.445 -0.281 0.00 0.00 C+0 HETATM 21 C UNK 0 3.193 4.308 0.691 0.00 0.00 C+0 HETATM 22 C UNK 0 5.342 3.742 -0.594 0.00 0.00 C+0 HETATM 23 C UNK 0 6.516 3.395 -0.060 0.00 0.00 C+0 HETATM 24 C UNK 0 7.652 4.060 -0.872 0.00 0.00 C+0 HETATM 25 C UNK 0 6.866 2.738 1.129 0.00 0.00 C+0 HETATM 26 C UNK 0 7.133 1.506 1.519 0.00 0.00 C+0 HETATM 27 C UNK 0 7.478 1.251 2.982 0.00 0.00 C+0 HETATM 28 C UNK 0 7.168 0.380 0.614 0.00 0.00 C+0 HETATM 29 O UNK 0 8.472 0.234 0.064 0.00 0.00 O+0 HETATM 30 C UNK 0 8.456 -0.122 -1.268 0.00 0.00 C+0 HETATM 31 O UNK 0 8.974 -1.404 -1.348 0.00 0.00 O+0 HETATM 32 C UNK 0 10.296 -1.490 -1.121 0.00 0.00 C+0 HETATM 33 C UNK 0 10.923 -2.435 -2.194 0.00 0.00 C+0 HETATM 34 C UNK 0 11.159 -0.303 -1.041 0.00 0.00 C+0 HETATM 35 O UNK 0 11.620 -0.158 0.293 0.00 0.00 O+0 HETATM 36 C UNK 0 10.573 1.012 -1.452 0.00 0.00 C+0 HETATM 37 O UNK 0 11.496 1.672 -2.265 0.00 0.00 O+0 HETATM 38 C UNK 0 9.298 0.702 -2.196 0.00 0.00 C+0 HETATM 39 O UNK 0 8.688 1.757 -2.799 0.00 0.00 O+0 HETATM 40 C UNK 0 7.108 -0.909 1.525 0.00 0.00 C+0 HETATM 41 C UNK 0 8.438 -1.493 1.747 0.00 0.00 C+0 HETATM 42 C UNK 0 6.252 -1.884 0.780 0.00 0.00 C+0 HETATM 43 C UNK 0 4.891 -1.715 0.670 0.00 0.00 C+0 HETATM 44 C UNK 0 4.297 -2.809 -0.129 0.00 0.00 C+0 HETATM 45 C UNK 0 4.261 -0.597 1.276 0.00 0.00 C+0 HETATM 46 C UNK 0 3.532 -0.489 2.370 0.00 0.00 C+0 HETATM 47 O UNK 0 3.064 0.810 2.735 0.00 0.00 O+0 HETATM 48 C UNK 0 3.796 1.737 3.452 0.00 0.00 C+0 HETATM 49 C UNK 0 3.136 -1.591 3.237 0.00 0.00 C+0 HETATM 50 C UNK 0 2.190 -2.451 2.790 0.00 0.00 C+0 HETATM 51 C UNK 0 1.868 -3.554 3.777 0.00 0.00 C+0 HETATM 52 C UNK 0 1.517 -2.347 1.494 0.00 0.00 C+0 HETATM 53 O UNK 0 0.941 -3.488 1.227 0.00 0.00 O+0 HETATM 54 O UNK 0 1.381 -1.411 0.604 0.00 0.00 O+0 HETATM 55 C UNK 0 -1.936 -1.460 -0.051 0.00 0.00 C+0 HETATM 56 O UNK 0 -2.189 -2.397 -1.047 0.00 0.00 O+0 HETATM 57 C UNK 0 -1.451 -3.548 -0.958 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.163 -1.325 0.797 0.00 0.00 C+0 HETATM 59 O UNK 0 -2.843 -1.212 2.144 0.00 0.00 O+0 HETATM 60 C UNK 0 -4.092 -0.214 0.422 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.153 0.844 1.501 0.00 0.00 C+0 HETATM 62 O UNK 0 -5.376 -0.651 0.266 0.00 0.00 O+0 HETATM 63 C UNK 0 -5.683 -1.607 -0.629 0.00 0.00 C+0 HETATM 64 C UNK 0 -6.477 -2.692 0.099 0.00 0.00 C+0 HETATM 65 C UNK 0 -7.616 -2.044 0.868 0.00 0.00 C+0 HETATM 66 O UNK 0 -8.591 -3.007 1.051 0.00 0.00 O+0 HETATM 67 C UNK 0 -8.140 -0.827 0.139 0.00 0.00 C+0 HETATM 68 O UNK 0 -9.508 -0.748 0.356 0.00 0.00 O+0 HETATM 69 C UNK 0 -9.905 0.316 1.139 0.00 0.00 C+0 HETATM 70 C UNK 0 -10.693 1.283 0.306 0.00 0.00 C+0 HETATM 71 C UNK 0 -11.838 0.495 -0.308 0.00 0.00 C+0 HETATM 72 C UNK 0 -12.613 1.298 -1.303 0.00 0.00 C+0 HETATM 73 O UNK 0 -11.283 -0.627 -0.904 0.00 0.00 O+0 HETATM 74 C UNK 0 -12.704 0.055 0.869 0.00 0.00 C+0 HETATM 75 O UNK 0 -13.896 0.790 0.859 0.00 0.00 O+0 HETATM 76 C UNK 0 -12.000 0.347 2.164 0.00 0.00 C+0 HETATM 77 C UNK 0 -12.740 -0.469 3.239 0.00 0.00 C+0 HETATM 78 O UNK 0 -10.691 -0.066 2.209 0.00 0.00 O+0 HETATM 79 C UNK 0 -7.792 -0.825 -1.307 0.00 0.00 C+0 HETATM 80 C UNK 0 -8.121 0.472 -2.011 0.00 0.00 C+0 HETATM 81 O UNK 0 -6.538 -1.182 -1.655 0.00 0.00 O+0 HETATM 82 H UNK 0 -2.942 -1.440 -4.747 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.250 -0.003 -5.756 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.611 -0.893 -4.937 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.757 1.964 -4.602 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.159 1.134 -3.890 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.849 2.544 -2.416 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.521 3.223 -2.703 0.00 0.00 H+0 HETATM 89 H UNK 0 -5.470 1.341 -1.380 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.447 2.418 -0.376 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.706 -0.286 -1.621 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.430 -1.175 -2.336 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.018 1.412 -0.365 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.241 1.476 1.690 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.366 -0.051 2.301 0.00 0.00 H+0 HETATM 96 H UNK 0 0.506 1.397 1.829 0.00 0.00 H+0 HETATM 97 H UNK 0 1.820 0.552 0.522 0.00 0.00 H+0 HETATM 98 H UNK 0 0.944 0.797 -1.852 0.00 0.00 H+0 HETATM 99 H UNK 0 1.229 -0.959 -2.001 0.00 0.00 H+0 HETATM 100 H UNK 0 3.674 -0.592 -1.628 0.00 0.00 H+0 HETATM 101 H UNK 0 3.509 -1.131 -4.855 0.00 0.00 H+0 HETATM 102 H UNK 0 3.290 -2.064 -3.373 0.00 0.00 H+0 HETATM 103 H UNK 0 4.731 -0.933 -3.578 0.00 0.00 H+0 HETATM 104 H UNK 0 4.746 1.290 -1.535 0.00 0.00 H+0 HETATM 105 H UNK 0 3.215 2.909 -3.042 0.00 0.00 H+0 HETATM 106 H UNK 0 2.161 2.454 -0.530 0.00 0.00 H+0 HETATM 107 H UNK 0 3.309 3.983 1.735 0.00 0.00 H+0 HETATM 108 H UNK 0 2.106 4.245 0.488 0.00 0.00 H+0 HETATM 109 H UNK 0 3.529 5.381 0.650 0.00 0.00 H+0 HETATM 110 H UNK 0 5.450 4.546 -1.468 0.00 0.00 H+0 HETATM 111 H UNK 0 8.637 3.721 -0.669 0.00 0.00 H+0 HETATM 112 H UNK 0 7.601 5.135 -0.517 0.00 0.00 H+0 HETATM 113 H UNK 0 7.446 3.977 -1.931 0.00 0.00 H+0 HETATM 114 H UNK 0 7.032 3.435 2.063 0.00 0.00 H+0 HETATM 115 H UNK 0 7.904 2.195 3.439 0.00 0.00 H+0 HETATM 116 H UNK 0 6.624 0.952 3.576 0.00 0.00 H+0 HETATM 117 H UNK 0 8.314 0.538 3.040 0.00 0.00 H+0 HETATM 118 H UNK 0 6.422 0.280 -0.161 0.00 0.00 H+0 HETATM 119 H UNK 0 7.373 -0.161 -1.638 0.00 0.00 H+0 HETATM 120 H UNK 0 10.484 -2.094 -0.171 0.00 0.00 H+0 HETATM 121 H UNK 0 10.503 -2.157 -3.176 0.00 0.00 H+0 HETATM 122 H UNK 0 12.009 -2.231 -2.228 0.00 0.00 H+0 HETATM 123 H UNK 0 10.727 -3.482 -1.929 0.00 0.00 H+0 HETATM 124 H UNK 0 12.124 -0.494 -1.603 0.00 0.00 H+0 HETATM 125 H UNK 0 12.376 0.484 0.330 0.00 0.00 H+0 HETATM 126 H UNK 0 10.383 1.625 -0.553 0.00 0.00 H+0 HETATM 127 H UNK 0 11.386 2.642 -2.173 0.00 0.00 H+0 HETATM 128 H UNK 0 9.638 0.026 -3.054 0.00 0.00 H+0 HETATM 129 H UNK 0 7.711 1.698 -2.660 0.00 0.00 H+0 HETATM 130 H UNK 0 6.606 -0.690 2.468 0.00 0.00 H+0 HETATM 131 H UNK 0 8.606 -1.824 2.814 0.00 0.00 H+0 HETATM 132 H UNK 0 9.305 -0.880 1.504 0.00 0.00 H+0 HETATM 133 H UNK 0 8.537 -2.468 1.175 0.00 0.00 H+0 HETATM 134 H UNK 0 6.702 -2.751 0.322 0.00 0.00 H+0 HETATM 135 H UNK 0 4.188 -3.711 0.513 0.00 0.00 H+0 HETATM 136 H UNK 0 5.030 -3.118 -0.952 0.00 0.00 H+0 HETATM 137 H UNK 0 3.378 -2.630 -0.658 0.00 0.00 H+0 HETATM 138 H UNK 0 4.212 0.377 0.683 0.00 0.00 H+0 HETATM 139 H UNK 0 4.687 2.011 2.865 0.00 0.00 H+0 HETATM 140 H UNK 0 4.100 1.250 4.421 0.00 0.00 H+0 HETATM 141 H UNK 0 3.130 2.605 3.663 0.00 0.00 H+0 HETATM 142 H UNK 0 3.563 -1.696 4.198 0.00 0.00 H+0 HETATM 143 H UNK 0 1.332 -4.389 3.283 0.00 0.00 H+0 HETATM 144 H UNK 0 2.791 -3.982 4.210 0.00 0.00 H+0 HETATM 145 H UNK 0 1.189 -3.140 4.541 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.161 -1.913 0.599 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.682 -4.276 -1.764 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.473 -3.984 0.051 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.377 -3.247 -1.150 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.755 -2.286 0.730 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.558 -2.091 2.522 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.541 1.742 1.277 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.198 1.117 1.782 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.714 0.418 2.423 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.849 -2.087 -1.174 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.917 -3.338 -0.681 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.893 -3.308 0.768 0.00 0.00 H+0 HETATM 158 H UNK 0 -7.215 -1.776 1.861 0.00 0.00 H+0 HETATM 159 H UNK 0 -9.495 -2.626 1.211 0.00 0.00 H+0 HETATM 160 H UNK 0 -7.681 0.051 0.627 0.00 0.00 H+0 HETATM 161 H UNK 0 -8.976 0.866 1.447 0.00 0.00 H+0 HETATM 162 H UNK 0 -11.090 2.116 0.948 0.00 0.00 H+0 HETATM 163 H UNK 0 -10.124 1.788 -0.487 0.00 0.00 H+0 HETATM 164 H UNK 0 -12.238 2.336 -1.408 0.00 0.00 H+0 HETATM 165 H UNK 0 -12.585 0.786 -2.309 0.00 0.00 H+0 HETATM 166 H UNK 0 -13.692 1.328 -1.018 0.00 0.00 H+0 HETATM 167 H UNK 0 -11.415 -0.586 -1.902 0.00 0.00 H+0 HETATM 168 H UNK 0 -12.887 -1.042 0.849 0.00 0.00 H+0 HETATM 169 H UNK 0 -14.579 0.201 0.417 0.00 0.00 H+0 HETATM 170 H UNK 0 -12.153 1.405 2.488 0.00 0.00 H+0 HETATM 171 H UNK 0 -12.412 -1.510 3.268 0.00 0.00 H+0 HETATM 172 H UNK 0 -13.827 -0.456 2.971 0.00 0.00 H+0 HETATM 173 H UNK 0 -12.669 0.053 4.214 0.00 0.00 H+0 HETATM 174 H UNK 0 -8.482 -1.586 -1.801 0.00 0.00 H+0 HETATM 175 H UNK 0 -7.923 1.285 -1.271 0.00 0.00 H+0 HETATM 176 H UNK 0 -7.503 0.615 -2.924 0.00 0.00 H+0 HETATM 177 H UNK 0 -9.173 0.565 -2.313 0.00 0.00 H+0 CONECT 1 2 82 83 84 CONECT 2 1 3 CONECT 3 2 4 85 86 CONECT 4 3 5 87 88 CONECT 5 4 6 89 90 CONECT 6 5 7 60 91 CONECT 7 6 8 CONECT 8 7 9 10 55 CONECT 9 8 92 CONECT 10 8 11 12 93 CONECT 11 10 94 95 96 CONECT 12 10 13 54 97 CONECT 13 12 14 98 99 CONECT 14 13 15 17 100 CONECT 15 14 16 CONECT 16 15 101 102 103 CONECT 17 14 18 19 104 CONECT 18 17 105 CONECT 19 17 20 106 CONECT 20 19 21 22 CONECT 21 20 107 108 109 CONECT 22 20 23 110 CONECT 23 22 24 25 CONECT 24 23 111 112 113 CONECT 25 23 26 114 CONECT 26 25 27 28 CONECT 27 26 115 116 117 CONECT 28 26 29 40 118 CONECT 29 28 30 CONECT 30 29 31 38 119 CONECT 31 30 32 CONECT 32 31 33 34 120 CONECT 33 32 121 122 123 CONECT 34 32 35 36 124 CONECT 35 34 125 CONECT 36 34 37 38 126 CONECT 37 36 127 CONECT 38 36 39 30 128 CONECT 39 38 129 CONECT 40 28 41 42 130 CONECT 41 40 131 132 133 CONECT 42 40 43 134 CONECT 43 42 44 45 CONECT 44 43 135 136 137 CONECT 45 43 46 138 CONECT 46 45 47 49 CONECT 47 46 48 CONECT 48 47 139 140 141 CONECT 49 46 50 142 CONECT 50 49 51 52 CONECT 51 50 143 144 145 CONECT 52 50 53 54 CONECT 53 52 CONECT 54 52 12 CONECT 55 8 56 58 146 CONECT 56 55 57 CONECT 57 56 147 148 149 CONECT 58 55 59 60 150 CONECT 59 58 151 CONECT 60 58 61 62 6 CONECT 61 60 152 153 154 CONECT 62 60 63 CONECT 63 62 64 81 155 CONECT 64 63 65 156 157 CONECT 65 64 66 67 158 CONECT 66 65 159 CONECT 67 65 68 79 160 CONECT 68 67 69 CONECT 69 68 70 78 161 CONECT 70 69 71 162 163 CONECT 71 70 72 73 74 CONECT 72 71 164 165 166 CONECT 73 71 167 CONECT 74 71 75 76 168 CONECT 75 74 169 CONECT 76 74 77 78 170 CONECT 77 76 171 172 173 CONECT 78 76 69 CONECT 79 67 80 81 174 CONECT 80 79 175 176 177 CONECT 81 79 63 CONECT 82 1 CONECT 83 1 CONECT 84 1 CONECT 85 3 CONECT 86 3 CONECT 87 4 CONECT 88 4 CONECT 89 5 CONECT 90 5 CONECT 91 6 CONECT 92 9 CONECT 93 10 CONECT 94 11 CONECT 95 11 CONECT 96 11 CONECT 97 12 CONECT 98 13 CONECT 99 13 CONECT 100 14 CONECT 101 16 CONECT 102 16 CONECT 103 16 CONECT 104 17 CONECT 105 18 CONECT 106 19 CONECT 107 21 CONECT 108 21 CONECT 109 21 CONECT 110 22 CONECT 111 24 CONECT 112 24 CONECT 113 24 CONECT 114 25 CONECT 115 27 CONECT 116 27 CONECT 117 27 CONECT 118 28 CONECT 119 30 CONECT 120 32 CONECT 121 33 CONECT 122 33 CONECT 123 33 CONECT 124 34 CONECT 125 35 CONECT 126 36 CONECT 127 37 CONECT 128 38 CONECT 129 39 CONECT 130 40 CONECT 131 41 CONECT 132 41 CONECT 133 41 CONECT 134 42 CONECT 135 44 CONECT 136 44 CONECT 137 44 CONECT 138 45 CONECT 139 48 CONECT 140 48 CONECT 141 48 CONECT 142 49 CONECT 143 51 CONECT 144 51 CONECT 145 51 CONECT 146 55 CONECT 147 57 CONECT 148 57 CONECT 149 57 CONECT 150 58 CONECT 151 59 CONECT 152 61 CONECT 153 61 CONECT 154 61 CONECT 155 63 CONECT 156 64 CONECT 157 64 CONECT 158 65 CONECT 159 66 CONECT 160 67 CONECT 161 69 CONECT 162 70 CONECT 163 70 CONECT 164 72 CONECT 165 72 CONECT 166 72 CONECT 167 73 CONECT 168 74 CONECT 169 75 CONECT 170 76 CONECT 171 77 CONECT 172 77 CONECT 173 77 CONECT 174 79 CONECT 175 80 CONECT 176 80 CONECT 177 80 MASTER 0 0 0 0 0 0 0 0 177 0 362 0 END SMILES for NP0003932 (Ammocidin)[H]O[C@@]1([H])C([H])([H])[C@]([H])(O[C@@]2(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@@](O[H])(O[C@]2([H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])OC(=O)\C(=C(\[H])/C(/OC([H])([H])[H])=C(/[H])\C(=C([H])/[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])\C(=C(\[H])/C(=C(/[H])\C(=C([H])/[C@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C2([H])[H])\C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@](O[H])(C([H])([H])[H])C1([H])[H] INCHI for NP0003932 (Ammocidin)InChI=1S/C59H96O22/c1-29-20-30(2)24-40(60)43(72-15)27-42(77-55(67)34(6)25-39(71-14)23-31(3)22-33(5)50(32(4)21-29)79-56-49(64)48(63)47(62)36(8)76-56)35(7)59(69)54(73-16)53(66)58(12,44(80-59)18-17-19-70-13)81-45-26-41(61)51(37(9)74-45)78-46-28-57(11,68)52(65)38(10)75-46/h20-25,33,35-38,40-54,56,60-66,68-69H,17-19,26-28H2,1-16H3/b29-20-,30-24-,31-22-,32-21-,34-25-,39-23+/t33-,35+,36+,37-,38-,40+,41+,42+,43-,44-,45+,46+,47+,48-,49+,50-,51-,52-,53-,54-,56+,57-,58-,59+/m1/s1 3D Structure for NP0003932 (Ammocidin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C59H96O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1157.3950 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1156.63932 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3Z,5E,7Z,9R,10S,11Z,13Z,15Z,17S,18R,20S)-20-{1-[(2S,3R,4R,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl}-17-hydroxy-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3Z,5E,7Z,9R,10S,11Z,13Z,15Z,17S,18R,20S)-20-{1-[(2S,3R,4R,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl}-17-hydroxy-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COCCCC1OC(O)(C(C)C2CC(OC)C(O)\C=C(\C)/C=C(/C)\C=C(C)/C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)C(C)\C=C(\C)/C=C(/OC)\C=C(C)/C(=O)O2)C(OC)C(O)C1(C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C59H96O22/c1-29-20-30(2)24-40(60)43(72-15)27-42(77-55(67)34(6)25-39(71-14)23-31(3)22-33(5)50(32(4)21-29)79-56-49(64)48(63)47(62)36(8)76-56)35(7)59(69)54(73-16)53(66)58(12,44(80-59)18-17-19-70-13)81-45-26-41(61)51(37(9)74-45)78-46-28-57(11,68)52(65)38(10)75-46/h20-25,33,35-38,40-54,56,60-66,68-69H,17-19,26-28H2,1-16H3/b29-20-,30-24-,31-22-,32-21-,34-25-,39-23+/t33?,35?,36-,37+,38+,40?,41-,42?,43?,44?,45-,46-,47-,48+,49-,50?,51+,52+,53?,54?,56-,57+,58?,59?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QVIWDCUKIZPUBD-HBCXBBLQSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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