Showing NP-Card for Ammocidin (NP0003932)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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. Ammocidin 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
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-0.3774 -3.2465 -1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.1243 1.7880 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
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-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
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7 8 1 0 0 0 0
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14 17 1 0 0 0 0
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17 19 1 0 0 0 0
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20 21 1 0 0 0 0
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22 23 2 0 0 0 0
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60 6 1 0 0 0 0
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54 12 1 0 0 0 0
78 69 1 0 0 0 0
38 30 1 0 0 0 0
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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
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19106 1 0 0 0 0
21107 1 0 0 0 0
21108 1 0 0 0 0
21109 1 0 0 0 0
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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
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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
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40130 1 1 0 0 0
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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 -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 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
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-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
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-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
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 6
8 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
14 17 1 0
17 18 1 0
17 19 1 0
19 20 2 0
20 21 1 0
20 22 1 0
22 23 2 0
23 24 1 0
23 25 1 0
25 26 2 0
26 27 1 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
28 40 1 0
40 41 1 0
40 42 1 0
42 43 2 0
43 44 1 0
43 45 1 0
45 46 2 0
46 47 1 0
47 48 1 0
46 49 1 0
49 50 2 0
50 51 1 0
50 52 1 0
52 53 2 0
52 54 1 0
8 55 1 0
55 56 1 0
56 57 1 0
55 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 6
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
71 73 1 6
71 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
76 78 1 0
67 79 1 0
79 80 1 0
79 81 1 0
60 6 1 0
81 63 1 0
54 12 1 0
78 69 1 0
38 30 1 0
1 82 1 0
1 83 1 0
1 84 1 0
3 85 1 0
3 86 1 0
4 87 1 0
4 88 1 0
5 89 1 0
5 90 1 0
6 91 1 6
9 92 1 0
10 93 1 6
11 94 1 0
11 95 1 0
11 96 1 0
12 97 1 1
13 98 1 0
13 99 1 0
14100 1 1
16101 1 0
16102 1 0
16103 1 0
17104 1 1
18105 1 0
19106 1 0
21107 1 0
21108 1 0
21109 1 0
22110 1 0
24111 1 0
24112 1 0
24113 1 0
25114 1 0
27115 1 0
27116 1 0
27117 1 0
28118 1 6
30119 1 6
32120 1 1
33121 1 0
33122 1 0
33123 1 0
34124 1 6
35125 1 0
36126 1 1
37127 1 0
38128 1 6
39129 1 0
40130 1 1
41131 1 0
41132 1 0
41133 1 0
42134 1 0
44135 1 0
44136 1 0
44137 1 0
45138 1 0
48139 1 0
48140 1 0
48141 1 0
49142 1 0
51143 1 0
51144 1 0
51145 1 0
55146 1 1
57147 1 0
57148 1 0
57149 1 0
58150 1 1
59151 1 0
61152 1 0
61153 1 0
61154 1 0
63155 1 6
64156 1 0
64157 1 0
65158 1 1
66159 1 0
67160 1 1
69161 1 1
70162 1 0
70163 1 0
72164 1 0
72165 1 0
72166 1 0
73167 1 0
74168 1 6
75169 1 0
76170 1 1
77171 1 0
77172 1 0
77173 1 0
79174 1 6
80175 1 0
80176 1 0
80177 1 0
M END
3D SDF 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
> <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 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
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M END
PDB for NP0003932 (Ammocidin)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL 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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