Showing NP-Card for Ammocidin A (NP0003933)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:28:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003933 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ammocidin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ammocidin A is found in Saccharothrix. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003933 (Ammocidin A)
Mrv1652307012117493D
176180 0 0 0 0 999 V2000
5.8373 -4.5075 -1.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.4380 -1.3004 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9953 -0.0060 3.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8365 1.5401 2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0003933 (Ammocidin A)
RDKit 3D
176180 0 0 0 0 0 0 0 0999 V2000
5.8373 -4.5075 -1.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9678 -3.5648 -2.3427 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6942 -3.7320 -1.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4779 -3.6599 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8888 -2.3524 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1139 -1.1858 -0.4020 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.8222 -0.5536 -0.1453 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.3747 -1.1123 0.6191 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.7167 -0.6635 0.1358 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8425 -1.2396 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2149 -0.3640 2.2069 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7000 -1.2099 3.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3221 0.5974 1.8176 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6872 1.8189 1.4614 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2912 0.9570 2.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7955 2.2379 2.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1492 5.1418 0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1602 0.7253 0.2654 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9001 -0.0654 0.8993 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2454 0.2602 0.9254 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1190 -0.7226 1.1907 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.8643 -1.2127 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5370 -1.8695 1.9736 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5447 -2.7281 2.3906 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3309 2.0390 -1.9817 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0510 -0.9274 -3.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6189 -1.5571 -4.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8120 -1.5912 -2.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4423 -2.7899 -2.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9712 -0.9988 -1.1589 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2626 0.7820 0.3984 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3543 1.2945 1.3402 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0477 2.5884 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6580 0.7499 0.9985 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0861 2.0439 1.2246 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5784 0.1571 -0.0499 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3991 1.0457 -1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8477 0.3431 0.4190 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9148 0.1209 -0.3801 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6031 1.4925 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9193 1.5831 0.1196 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4747 2.8443 0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8795 0.5234 -0.3132 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8953 0.2511 0.5687 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1475 0.2633 -0.0498 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0216 1.2599 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3630 0.6830 1.0622 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2465 -0.2244 2.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2087 1.7364 1.3678 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9720 -0.0918 -0.0978 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9906 -0.8772 0.4110 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9046 -0.9250 -0.7855 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4459 -2.2886 -1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7538 -0.9952 0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0654 -0.7672 -0.4931 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8692 -1.1249 -1.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8833 -0.6322 0.2329 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8840 -4.4533 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8906 -4.2991 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5486 -5.5597 -2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9465 -3.1064 -2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3961 -4.7838 -2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3779 -3.7761 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0458 -4.4685 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9475 -2.2233 0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4940 -2.4246 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2877 -1.3317 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0753 0.5926 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8325 -1.9264 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9070 0.1877 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8631 1.8729 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5959 0.1731 3.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4423 1.5429 4.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7872 2.2045 3.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6406 3.2661 4.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5171 3.9166 2.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1317 5.1243 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6102 6.0890 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0857 5.0644 -0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9768 4.7626 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4228 3.9923 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9510 3.6075 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8225 2.2858 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4064 1.6343 0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6193 -0.3025 1.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9306 -0.2913 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9039 -1.4441 0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9298 -0.4111 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4073 -2.0766 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0287 -1.4730 2.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4465 -2.3450 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0250 -3.2515 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1685 -3.6420 2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0926 -1.4797 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2907 -2.0305 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2347 2.0050 -2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4605 2.6384 -2.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9970 0.8836 -2.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8088 1.3423 -3.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2471 -0.8569 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2964 -2.3496 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0289 -2.4030 -1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8643 -2.1852 -3.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0534 1.1089 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8344 3.1424 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2385 3.9810 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4082 3.6224 -2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7340 0.7216 -4.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5446 -1.9447 -5.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8762 -2.3521 -4.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1877 -0.7906 -5.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3211 1.5336 -0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7554 2.9747 1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8362 3.2505 0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5394 2.5569 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7097 0.2085 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8540 1.9813 1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8024 0.5062 -2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3968 1.1853 -1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0766 2.0590 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6890 -0.3166 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7604 1.6944 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9188 2.2555 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6741 1.3982 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0781 2.8688 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2605 0.7388 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0580 0.5238 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5333 1.5831 1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1322 2.1707 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2495 -0.1723 2.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4380 -1.3004 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9953 -0.0060 3.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8365 1.5401 2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4129 0.6557 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7711 -0.8967 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6377 -0.4416 -1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9484 -2.3410 -2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6376 -3.0453 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1865 -2.6567 -0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6413 -1.5743 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7253 -1.7847 -2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9718 -1.7603 -2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7694 -0.2561 -2.6082 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
14 16 1 0
16 17 1 0
16 18 1 0
18 19 2 0
19 20 1 0
19 21 1 0
21 22 2 0
22 23 1 0
22 24 1 0
24 25 2 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
27 39 1 0
39 40 1 0
39 41 1 0
41 42 2 0
42 43 1 0
42 44 1 0
44 45 2 0
45 46 1 0
46 47 1 0
45 48 1 0
48 49 2 0
49 50 1 0
49 51 1 0
51 52 2 0
51 53 1 0
8 54 1 0
54 55 1 0
55 56 1 0
54 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
59 61 1 1
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
70 72 1 1
70 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
75 77 1 0
66 78 1 0
78 79 1 0
78 80 1 0
59 6 1 0
80 62 1 0
53 12 1 0
77 68 1 0
37 29 1 0
1 81 1 0
1 82 1 0
1 83 1 0
3 84 1 0
3 85 1 0
4 86 1 0
4 87 1 0
5 88 1 0
5 89 1 0
6 90 1 6
9 91 1 0
10 92 1 6
11 93 1 0
11 94 1 0
11 95 1 0
12 96 1 6
13 97 1 0
13 98 1 0
14 99 1 1
15100 1 0
15101 1 0
15102 1 0
16103 1 6
17104 1 0
18105 1 0
20106 1 0
20107 1 0
20108 1 0
21109 1 0
23110 1 0
23111 1 0
23112 1 0
24113 1 0
26114 1 0
26115 1 0
26116 1 0
27117 1 1
29118 1 1
31119 1 1
32120 1 0
32121 1 0
32122 1 0
33123 1 1
34124 1 0
35125 1 6
36126 1 0
37127 1 6
38128 1 0
39129 1 6
40130 1 0
40131 1 0
40132 1 0
41133 1 0
43134 1 0
43135 1 0
43136 1 0
44137 1 0
47138 1 0
47139 1 0
47140 1 0
48141 1 0
50142 1 0
50143 1 0
50144 1 0
54145 1 6
56146 1 0
56147 1 0
56148 1 0
57149 1 1
58150 1 0
60151 1 0
60152 1 0
60153 1 0
62154 1 6
63155 1 0
63156 1 0
64157 1 1
65158 1 0
66159 1 6
68160 1 6
69161 1 0
69162 1 0
71163 1 0
71164 1 0
71165 1 0
72166 1 0
73167 1 6
74168 1 0
75169 1 6
76170 1 0
76171 1 0
76172 1 0
78173 1 1
79174 1 0
79175 1 0
79176 1 0
M END
3D SDF for NP0003933 (Ammocidin A)
Mrv1652307012117493D
176180 0 0 0 0 999 V2000
5.8373 -4.5075 -1.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9678 -3.5648 -2.3427 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6942 -3.7320 -1.8867 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4779 -3.6599 -0.4196 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8888 -2.3524 0.2241 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1139 -1.1858 -0.4020 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8053 -1.4726 -0.1712 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8222 -0.5536 -0.1453 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3656 -0.3468 -1.4286 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3747 -1.1123 0.6191 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1662 -1.4177 2.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7167 -0.6635 0.1358 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8425 -1.2396 0.9910 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2149 -0.3640 2.2069 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7000 -1.2099 3.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3221 0.5974 1.8176 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6872 1.8189 1.4614 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2912 0.9570 2.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7955 2.2379 2.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7424 2.2988 4.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4457 3.3457 2.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9881 3.9609 1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1492 5.1418 0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2824 3.8219 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9472 2.9208 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3541 3.1892 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4083 1.5225 -0.3676 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1602 0.7253 0.2654 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9001 -0.0654 0.8993 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2454 0.2602 0.9254 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1190 -0.7226 1.1907 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.8643 -1.2127 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5370 -1.8695 1.9736 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5447 -2.7281 2.3906 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5042 -2.5391 1.1148 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6581 -3.2486 1.9884 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7747 -1.4956 0.3184 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4112 -1.8768 0.4309 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0824 1.3178 -1.8357 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1604 1.5926 -2.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5402 -0.0508 -1.9606 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2065 -0.3908 -1.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0761 -1.8535 -2.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1628 0.5580 -1.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0802 0.9258 -2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3309 2.0390 -1.9817 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9949 3.2360 -1.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6465 0.2865 -3.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0510 -0.9274 -3.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6189 -1.5571 -4.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8120 -1.5912 -2.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4423 -2.7899 -2.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9712 -0.9988 -1.1589 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2626 0.7820 0.3984 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3543 1.2945 1.3402 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0477 2.5884 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6580 0.7499 0.9985 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0861 2.0439 1.2246 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5784 0.1571 -0.0499 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3991 1.0457 -1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8477 0.3431 0.4190 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9148 0.1209 -0.3801 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6031 1.4925 -0.6168 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9193 1.5831 0.1196 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4747 2.8443 0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8795 0.5234 -0.3132 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8953 0.2511 0.5687 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1475 0.2633 -0.0498 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0216 1.2599 0.6590 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3630 0.6830 1.0622 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2465 -0.2244 2.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2087 1.7364 1.3678 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9720 -0.0918 -0.0978 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9906 -0.8772 0.4110 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9046 -0.9250 -0.7855 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4459 -2.2886 -1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7538 -0.9952 0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0654 -0.7672 -0.4931 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8692 -1.1249 -1.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8833 -0.6322 0.2329 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8840 -4.4533 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8906 -4.2991 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5486 -5.5597 -2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9465 -3.1064 -2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3961 -4.7838 -2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3779 -3.7761 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0458 -4.4685 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9475 -2.2233 0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4940 -2.4246 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2877 -1.3317 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0753 0.5926 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3591 -2.2231 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8805 -2.1997 2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0970 -0.5612 2.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8325 -1.9264 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7695 0.4546 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8003 -1.2951 0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6432 -2.2256 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3528 0.2172 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9329 -1.9758 3.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8190 -0.6147 4.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6285 -1.7791 3.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9070 0.1877 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8631 1.8729 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5959 0.1731 3.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4423 1.5429 4.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7872 2.2045 3.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6406 3.2661 4.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5171 3.9166 2.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1317 5.1243 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6102 6.0890 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0857 5.0644 -0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9768 4.7626 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4228 3.9923 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9510 3.6075 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8225 2.2858 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4064 1.6343 0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6193 -0.3025 1.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9306 -0.2913 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9039 -1.4441 0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9298 -0.4111 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4073 -2.0766 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0287 -1.4730 2.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4465 -2.3450 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0250 -3.2515 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1685 -3.6420 2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0926 -1.4797 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2907 -2.0305 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2347 2.0050 -2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4605 2.6384 -2.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9970 0.8836 -2.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8088 1.3423 -3.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2471 -0.8569 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2964 -2.3496 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0289 -2.4030 -1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8643 -2.1852 -3.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0534 1.1089 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8344 3.1424 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2385 3.9810 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4082 3.6224 -2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7340 0.7216 -4.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5446 -1.9447 -5.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8762 -2.3521 -4.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1877 -0.7906 -5.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3211 1.5336 -0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7554 2.9747 1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8362 3.2505 0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5394 2.5569 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7097 0.2085 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8540 1.9813 1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8024 0.5062 -2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3968 1.1853 -1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0766 2.0590 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6890 -0.3166 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7604 1.6944 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9188 2.2555 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6741 1.3982 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0781 2.8688 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2605 0.7388 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0580 0.5238 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5333 1.5831 1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1322 2.1707 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2495 -0.1723 2.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4380 -1.3004 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9953 -0.0060 3.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8365 1.5401 2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4129 0.6557 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7711 -0.8967 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6377 -0.4416 -1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9484 -2.3410 -2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6376 -3.0453 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1865 -2.6567 -0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6413 -1.5743 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7253 -1.7847 -2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9718 -1.7603 -2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7694 -0.2561 -2.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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3 4 1 0 0 0 0
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27 39 1 0 0 0 0
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51 52 2 0 0 0 0
51 53 1 0 0 0 0
8 54 1 0 0 0 0
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55 56 1 0 0 0 0
54 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 1 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 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
70 72 1 1 0 0 0
70 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
66 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
59 6 1 0 0 0 0
80 62 1 0 0 0 0
53 12 1 0 0 0 0
77 68 1 0 0 0 0
37 29 1 0 0 0 0
1 81 1 0 0 0 0
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1 83 1 0 0 0 0
3 84 1 0 0 0 0
3 85 1 0 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
5 88 1 0 0 0 0
5 89 1 0 0 0 0
6 90 1 6 0 0 0
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10 92 1 6 0 0 0
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11 94 1 0 0 0 0
11 95 1 0 0 0 0
12 96 1 6 0 0 0
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14 99 1 1 0 0 0
15100 1 0 0 0 0
15101 1 0 0 0 0
15102 1 0 0 0 0
16103 1 6 0 0 0
17104 1 0 0 0 0
18105 1 0 0 0 0
20106 1 0 0 0 0
20107 1 0 0 0 0
20108 1 0 0 0 0
21109 1 0 0 0 0
23110 1 0 0 0 0
23111 1 0 0 0 0
23112 1 0 0 0 0
24113 1 0 0 0 0
26114 1 0 0 0 0
26115 1 0 0 0 0
26116 1 0 0 0 0
27117 1 1 0 0 0
29118 1 1 0 0 0
31119 1 1 0 0 0
32120 1 0 0 0 0
32121 1 0 0 0 0
32122 1 0 0 0 0
33123 1 1 0 0 0
34124 1 0 0 0 0
35125 1 6 0 0 0
36126 1 0 0 0 0
37127 1 6 0 0 0
38128 1 0 0 0 0
39129 1 6 0 0 0
40130 1 0 0 0 0
40131 1 0 0 0 0
40132 1 0 0 0 0
41133 1 0 0 0 0
43134 1 0 0 0 0
43135 1 0 0 0 0
43136 1 0 0 0 0
44137 1 0 0 0 0
47138 1 0 0 0 0
47139 1 0 0 0 0
47140 1 0 0 0 0
48141 1 0 0 0 0
50142 1 0 0 0 0
50143 1 0 0 0 0
50144 1 0 0 0 0
54145 1 6 0 0 0
56146 1 0 0 0 0
56147 1 0 0 0 0
56148 1 0 0 0 0
57149 1 1 0 0 0
58150 1 0 0 0 0
60151 1 0 0 0 0
60152 1 0 0 0 0
60153 1 0 0 0 0
62154 1 6 0 0 0
63155 1 0 0 0 0
63156 1 0 0 0 0
64157 1 1 0 0 0
65158 1 0 0 0 0
66159 1 6 0 0 0
68160 1 6 0 0 0
69161 1 0 0 0 0
69162 1 0 0 0 0
71163 1 0 0 0 0
71164 1 0 0 0 0
71165 1 0 0 0 0
72166 1 0 0 0 0
73167 1 6 0 0 0
74168 1 0 0 0 0
75169 1 6 0 0 0
76170 1 0 0 0 0
76171 1 0 0 0 0
76172 1 0 0 0 0
78173 1 1 0 0 0
79174 1 0 0 0 0
79175 1 0 0 0 0
79176 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003933
> <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])(C([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/C59H96O21/c1-29-20-30(2)24-41(60)32(4)26-43(76-55(67)35(7)25-40(71-15)23-31(3)22-34(6)50(33(5)21-29)78-56-49(64)48(63)47(62)37(9)75-56)36(8)59(69)54(72-16)53(66)58(13,44(79-59)18-17-19-70-14)80-45-27-42(61)51(38(10)73-45)77-46-28-57(12,68)52(65)39(11)74-46/h20-25,32,34,36-39,41-54,56,60-66,68-69H,17-19,26-28H2,1-16H3/b29-20-,30-24-,31-22-,33-21-,35-25-,40-23+/t32-,34+,36-,37-,38-,39+,41+,42-,43-,44+,45-,46-,47+,48-,49-,50+,51-,52-,53-,54-,56+,57-,58-,59-/m0/s1
> <INCHI_KEY>
UFQXWTGALYJGHM-CWBRKVHTSA-N
> <FORMULA>
C59H96O21
> <MOLECULAR_WEIGHT>
1141.396
> <EXACT_MASS>
1140.644410111
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
176
> <JCHEM_AVERAGE_POLARIZABILITY>
124.4237211610742
> <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,18S,20S)-20-{1-[(2S,3S,4S,5R,6R)-5-{[(2S,4S,5R,6S)-5-{[(2S,4S,5S,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-methoxy-3,7,9,11,13,15,18-heptamethyl-10-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one
> <ALOGPS_LOGP>
3.36
> <JCHEM_LOGP>
4.207622116333338
> <ALOGPS_LOGS>
-4.23
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.096398168655046
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.757537193032256
> <JCHEM_PKA_STRONGEST_BASIC>
-3.259355192292224
> <JCHEM_POLAR_SURFACE_AREA>
300.67
> <JCHEM_REFRACTIVITY>
296.7856
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.80e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5E,7Z,9R,10S,11Z,13Z,15Z,17S,18S,20S)-20-{1-[(2S,3S,4S,5R,6R)-5-{[(2S,4S,5R,6S)-5-{[(2S,4S,5S,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-methoxy-3,7,9,11,13,15,18-heptamethyl-10-{[(2S,3S,4S,5S,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 NP0003933 (Ammocidin A)
RDKit 3D
176180 0 0 0 0 0 0 0 0999 V2000
5.8373 -4.5075 -1.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9678 -3.5648 -2.3427 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6942 -3.7320 -1.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4779 -3.6599 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8888 -2.3524 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1139 -1.1858 -0.4020 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8053 -1.4726 -0.1712 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8222 -0.5536 -0.1453 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3656 -0.3468 -1.4286 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3747 -1.1123 0.6191 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1662 -1.4177 2.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7167 -0.6635 0.1358 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8425 -1.2396 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2149 -0.3640 2.2069 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7000 -1.2099 3.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3221 0.5974 1.8176 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6872 1.8189 1.4614 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2912 0.9570 2.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7955 2.2379 2.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7424 2.2988 4.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4457 3.3457 2.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9881 3.9609 1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1492 5.1418 0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2824 3.8219 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9472 2.9208 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3541 3.1892 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4083 1.5225 -0.3676 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1602 0.7253 0.2654 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9001 -0.0654 0.8993 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2454 0.2602 0.9254 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1190 -0.7226 1.1907 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.8643 -1.2127 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5370 -1.8695 1.9736 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5447 -2.7281 2.3906 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5042 -2.5391 1.1148 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6581 -3.2486 1.9884 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7747 -1.4956 0.3184 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4112 -1.8768 0.4309 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0824 1.3178 -1.8357 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1604 1.5926 -2.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5402 -0.0508 -1.9606 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2065 -0.3908 -1.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0761 -1.8535 -2.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1628 0.5580 -1.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0802 0.9258 -2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3309 2.0390 -1.9817 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9949 3.2360 -1.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6465 0.2865 -3.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0510 -0.9274 -3.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6189 -1.5571 -4.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8120 -1.5912 -2.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4423 -2.7899 -2.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9712 -0.9988 -1.1589 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2626 0.7820 0.3984 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3543 1.2945 1.3402 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0477 2.5884 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6580 0.7499 0.9985 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0861 2.0439 1.2246 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5784 0.1571 -0.0499 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3991 1.0457 -1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8477 0.3431 0.4190 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9148 0.1209 -0.3801 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6031 1.4925 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9193 1.5831 0.1196 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4747 2.8443 0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8795 0.5234 -0.3132 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8953 0.2511 0.5687 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1475 0.2633 -0.0498 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0216 1.2599 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3630 0.6830 1.0622 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2465 -0.2244 2.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2087 1.7364 1.3678 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9720 -0.0918 -0.0978 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9906 -0.8772 0.4110 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9046 -0.9250 -0.7855 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4459 -2.2886 -1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7538 -0.9952 0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0654 -0.7672 -0.4931 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8692 -1.1249 -1.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8833 -0.6322 0.2329 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8840 -4.4533 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8906 -4.2991 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5486 -5.5597 -2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9465 -3.1064 -2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003933 (Ammocidin A)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 5.837 -4.508 -1.841 0.00 0.00 C+0 HETATM 2 O UNK 0 4.968 -3.565 -2.343 0.00 0.00 O+0 HETATM 3 C UNK 0 3.694 -3.732 -1.887 0.00 0.00 C+0 HETATM 4 C UNK 0 3.478 -3.660 -0.420 0.00 0.00 C+0 HETATM 5 C UNK 0 3.889 -2.352 0.224 0.00 0.00 C+0 HETATM 6 C UNK 0 3.114 -1.186 -0.402 0.00 0.00 C+0 HETATM 7 O UNK 0 1.805 -1.473 -0.171 0.00 0.00 O+0 HETATM 8 C UNK 0 0.822 -0.554 -0.145 0.00 0.00 C+0 HETATM 9 O UNK 0 0.366 -0.347 -1.429 0.00 0.00 O+0 HETATM 10 C UNK 0 -0.375 -1.112 0.619 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.166 -1.418 2.034 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.717 -0.664 0.136 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.842 -1.240 0.991 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.215 -0.364 2.207 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.700 -1.210 3.356 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.322 0.597 1.818 0.00 0.00 C+0 HETATM 17 O UNK 0 -3.687 1.819 1.461 0.00 0.00 O+0 HETATM 18 C UNK 0 -5.291 0.957 2.884 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.795 2.238 2.994 0.00 0.00 C+0 HETATM 20 C UNK 0 -6.742 2.299 4.169 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.446 3.346 2.181 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.988 3.961 1.140 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.149 5.142 0.616 0.00 0.00 C+0 HETATM 24 C UNK 0 -7.282 3.822 0.555 0.00 0.00 C+0 HETATM 25 C UNK 0 -7.947 2.921 -0.081 0.00 0.00 C+0 HETATM 26 C UNK 0 -9.354 3.189 -0.547 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.408 1.523 -0.368 0.00 0.00 C+0 HETATM 28 O UNK 0 -8.160 0.725 0.265 0.00 0.00 O+0 HETATM 29 C UNK 0 -8.900 -0.065 0.899 0.00 0.00 C+0 HETATM 30 O UNK 0 -10.245 0.260 0.925 0.00 0.00 O+0 HETATM 31 C UNK 0 -11.119 -0.723 1.191 0.00 0.00 C+0 HETATM 32 C UNK 0 -11.864 -1.213 -0.040 0.00 0.00 C+0 HETATM 33 C UNK 0 -10.537 -1.869 1.974 0.00 0.00 C+0 HETATM 34 O UNK 0 -11.545 -2.728 2.391 0.00 0.00 O+0 HETATM 35 C UNK 0 -9.504 -2.539 1.115 0.00 0.00 C+0 HETATM 36 O UNK 0 -8.658 -3.249 1.988 0.00 0.00 O+0 HETATM 37 C UNK 0 -8.775 -1.496 0.318 0.00 0.00 C+0 HETATM 38 O UNK 0 -7.411 -1.877 0.431 0.00 0.00 O+0 HETATM 39 C UNK 0 -7.082 1.318 -1.836 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.160 1.593 -2.806 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.540 -0.051 -1.961 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.207 -0.391 -1.953 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.076 -1.853 -2.077 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.163 0.558 -1.849 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.080 0.926 -2.539 0.00 0.00 C+0 HETATM 46 O UNK 0 -2.331 2.039 -1.982 0.00 0.00 O+0 HETATM 47 C UNK 0 -2.995 3.236 -1.740 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.647 0.287 -3.725 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.051 -0.927 -3.635 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.619 -1.557 -4.903 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.812 -1.591 -2.304 0.00 0.00 C+0 HETATM 52 O UNK 0 -1.442 -2.790 -2.481 0.00 0.00 O+0 HETATM 53 O UNK 0 -1.971 -0.999 -1.159 0.00 0.00 O+0 HETATM 54 C UNK 0 1.263 0.782 0.398 0.00 0.00 C+0 HETATM 55 O UNK 0 0.354 1.295 1.340 0.00 0.00 O+0 HETATM 56 C UNK 0 -0.048 2.588 0.968 0.00 0.00 C+0 HETATM 57 C UNK 0 2.658 0.750 0.999 0.00 0.00 C+0 HETATM 58 O UNK 0 3.086 2.044 1.225 0.00 0.00 O+0 HETATM 59 C UNK 0 3.578 0.157 -0.050 0.00 0.00 C+0 HETATM 60 C UNK 0 3.399 1.046 -1.306 0.00 0.00 C+0 HETATM 61 O UNK 0 4.848 0.343 0.419 0.00 0.00 O+0 HETATM 62 C UNK 0 5.915 0.121 -0.380 0.00 0.00 C+0 HETATM 63 C UNK 0 6.603 1.492 -0.617 0.00 0.00 C+0 HETATM 64 C UNK 0 7.919 1.583 0.120 0.00 0.00 C+0 HETATM 65 O UNK 0 8.475 2.844 0.038 0.00 0.00 O+0 HETATM 66 C UNK 0 8.880 0.523 -0.313 0.00 0.00 C+0 HETATM 67 O UNK 0 9.895 0.251 0.569 0.00 0.00 O+0 HETATM 68 C UNK 0 11.148 0.263 -0.050 0.00 0.00 C+0 HETATM 69 C UNK 0 12.022 1.260 0.659 0.00 0.00 C+0 HETATM 70 C UNK 0 13.363 0.683 1.062 0.00 0.00 C+0 HETATM 71 C UNK 0 13.246 -0.224 2.257 0.00 0.00 C+0 HETATM 72 O UNK 0 14.209 1.736 1.368 0.00 0.00 O+0 HETATM 73 C UNK 0 13.972 -0.092 -0.098 0.00 0.00 C+0 HETATM 74 O UNK 0 14.991 -0.877 0.411 0.00 0.00 O+0 HETATM 75 C UNK 0 12.905 -0.925 -0.786 0.00 0.00 C+0 HETATM 76 C UNK 0 13.446 -2.289 -1.069 0.00 0.00 C+0 HETATM 77 O UNK 0 11.754 -0.995 0.040 0.00 0.00 O+0 HETATM 78 C UNK 0 8.065 -0.767 -0.493 0.00 0.00 C+0 HETATM 79 C UNK 0 7.869 -1.125 -1.929 0.00 0.00 C+0 HETATM 80 O UNK 0 6.883 -0.632 0.233 0.00 0.00 O+0 HETATM 81 H UNK 0 5.884 -4.453 -0.734 0.00 0.00 H+0 HETATM 82 H UNK 0 6.891 -4.299 -2.181 0.00 0.00 H+0 HETATM 83 H UNK 0 5.549 -5.560 -2.121 0.00 0.00 H+0 HETATM 84 H UNK 0 2.946 -3.106 -2.459 0.00 0.00 H+0 HETATM 85 H UNK 0 3.396 -4.784 -2.190 0.00 0.00 H+0 HETATM 86 H UNK 0 2.378 -3.776 -0.231 0.00 0.00 H+0 HETATM 87 H UNK 0 4.046 -4.468 0.080 0.00 0.00 H+0 HETATM 88 H UNK 0 4.947 -2.223 0.300 0.00 0.00 H+0 HETATM 89 H UNK 0 3.494 -2.425 1.285 0.00 0.00 H+0 HETATM 90 H UNK 0 3.288 -1.332 -1.500 0.00 0.00 H+0 HETATM 91 H UNK 0 0.075 0.593 -1.540 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.359 -2.223 0.168 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.881 -2.200 2.366 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.097 -0.561 2.725 0.00 0.00 H+0 HETATM 95 H UNK 0 0.833 -1.926 2.122 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.770 0.455 0.266 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.800 -1.295 0.434 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.643 -2.226 1.395 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.353 0.217 2.566 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.933 -1.976 3.588 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.819 -0.615 4.275 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.628 -1.779 3.078 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.907 0.188 0.982 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.863 1.873 1.981 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.596 0.173 3.562 0.00 0.00 H+0 HETATM 106 H UNK 0 -6.442 1.543 4.963 0.00 0.00 H+0 HETATM 107 H UNK 0 -7.787 2.204 3.906 0.00 0.00 H+0 HETATM 108 H UNK 0 -6.641 3.266 4.739 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.517 3.917 2.623 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.132 5.124 0.992 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.610 6.089 0.957 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.086 5.064 -0.477 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.977 4.763 0.657 0.00 0.00 H+0 HETATM 114 H UNK 0 -9.423 3.992 -1.299 0.00 0.00 H+0 HETATM 115 H UNK 0 -9.951 3.607 0.326 0.00 0.00 H+0 HETATM 116 H UNK 0 -9.822 2.286 -0.943 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.406 1.634 0.152 0.00 0.00 H+0 HETATM 118 H UNK 0 -8.619 -0.303 1.992 0.00 0.00 H+0 HETATM 119 H UNK 0 -11.931 -0.291 1.862 0.00 0.00 H+0 HETATM 120 H UNK 0 -12.904 -1.444 0.237 0.00 0.00 H+0 HETATM 121 H UNK 0 -11.930 -0.411 -0.826 0.00 0.00 H+0 HETATM 122 H UNK 0 -11.407 -2.077 -0.522 0.00 0.00 H+0 HETATM 123 H UNK 0 -10.029 -1.473 2.875 0.00 0.00 H+0 HETATM 124 H UNK 0 -12.447 -2.345 2.197 0.00 0.00 H+0 HETATM 125 H UNK 0 -10.025 -3.252 0.427 0.00 0.00 H+0 HETATM 126 H UNK 0 -9.168 -3.642 2.736 0.00 0.00 H+0 HETATM 127 H UNK 0 -9.093 -1.480 -0.722 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.291 -2.030 1.422 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.235 2.005 -2.074 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.460 2.638 -2.897 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.997 0.884 -2.660 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.809 1.342 -3.868 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.247 -0.857 -2.097 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.296 -2.350 -1.482 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.029 -2.403 -1.792 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.864 -2.185 -3.138 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.053 1.109 -0.834 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.834 3.142 -1.030 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.239 3.981 -1.418 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.408 3.622 -2.693 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.734 0.722 -4.689 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.545 -1.945 -5.394 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.876 -2.352 -4.747 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.188 -0.791 -5.603 0.00 0.00 H+0 HETATM 145 H UNK 0 1.321 1.534 -0.400 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.755 2.975 1.700 0.00 0.00 H+0 HETATM 147 H UNK 0 0.836 3.251 0.831 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.539 2.557 -0.022 0.00 0.00 H+0 HETATM 149 H UNK 0 2.710 0.209 1.955 0.00 0.00 H+0 HETATM 150 H UNK 0 3.854 1.981 1.876 0.00 0.00 H+0 HETATM 151 H UNK 0 2.802 0.506 -2.038 0.00 0.00 H+0 HETATM 152 H UNK 0 4.397 1.185 -1.794 0.00 0.00 H+0 HETATM 153 H UNK 0 3.077 2.059 -1.037 0.00 0.00 H+0 HETATM 154 H UNK 0 5.689 -0.317 -1.379 0.00 0.00 H+0 HETATM 155 H UNK 0 6.760 1.694 -1.672 0.00 0.00 H+0 HETATM 156 H UNK 0 5.919 2.256 -0.217 0.00 0.00 H+0 HETATM 157 H UNK 0 7.674 1.398 1.201 0.00 0.00 H+0 HETATM 158 H UNK 0 9.078 2.869 -0.734 0.00 0.00 H+0 HETATM 159 H UNK 0 9.261 0.739 -1.348 0.00 0.00 H+0 HETATM 160 H UNK 0 11.058 0.524 -1.115 0.00 0.00 H+0 HETATM 161 H UNK 0 11.533 1.583 1.621 0.00 0.00 H+0 HETATM 162 H UNK 0 12.132 2.171 0.045 0.00 0.00 H+0 HETATM 163 H UNK 0 12.249 -0.172 2.752 0.00 0.00 H+0 HETATM 164 H UNK 0 13.438 -1.300 1.968 0.00 0.00 H+0 HETATM 165 H UNK 0 13.995 -0.006 3.055 0.00 0.00 H+0 HETATM 166 H UNK 0 14.836 1.540 2.089 0.00 0.00 H+0 HETATM 167 H UNK 0 14.413 0.656 -0.786 0.00 0.00 H+0 HETATM 168 H UNK 0 15.771 -0.897 -0.184 0.00 0.00 H+0 HETATM 169 H UNK 0 12.638 -0.442 -1.729 0.00 0.00 H+0 HETATM 170 H UNK 0 13.948 -2.341 -2.067 0.00 0.00 H+0 HETATM 171 H UNK 0 12.638 -3.045 -1.114 0.00 0.00 H+0 HETATM 172 H UNK 0 14.187 -2.657 -0.329 0.00 0.00 H+0 HETATM 173 H UNK 0 8.641 -1.574 -0.020 0.00 0.00 H+0 HETATM 174 H UNK 0 8.725 -1.785 -2.252 0.00 0.00 H+0 HETATM 175 H UNK 0 6.972 -1.760 -2.018 0.00 0.00 H+0 HETATM 176 H UNK 0 7.769 -0.256 -2.608 0.00 0.00 H+0 CONECT 1 2 81 82 83 CONECT 2 1 3 CONECT 3 2 4 84 85 CONECT 4 3 5 86 87 CONECT 5 4 6 88 89 CONECT 6 5 7 59 90 CONECT 7 6 8 CONECT 8 7 9 10 54 CONECT 9 8 91 CONECT 10 8 11 12 92 CONECT 11 10 93 94 95 CONECT 12 10 13 53 96 CONECT 13 12 14 97 98 CONECT 14 13 15 16 99 CONECT 15 14 100 101 102 CONECT 16 14 17 18 103 CONECT 17 16 104 CONECT 18 16 19 105 CONECT 19 18 20 21 CONECT 20 19 106 107 108 CONECT 21 19 22 109 CONECT 22 21 23 24 CONECT 23 22 110 111 112 CONECT 24 22 25 113 CONECT 25 24 26 27 CONECT 26 25 114 115 116 CONECT 27 25 28 39 117 CONECT 28 27 29 CONECT 29 28 30 37 118 CONECT 30 29 31 CONECT 31 30 32 33 119 CONECT 32 31 120 121 122 CONECT 33 31 34 35 123 CONECT 34 33 124 CONECT 35 33 36 37 125 CONECT 36 35 126 CONECT 37 35 38 29 127 CONECT 38 37 128 CONECT 39 27 40 41 129 CONECT 40 39 130 131 132 CONECT 41 39 42 133 CONECT 42 41 43 44 CONECT 43 42 134 135 136 CONECT 44 42 45 137 CONECT 45 44 46 48 CONECT 46 45 47 CONECT 47 46 138 139 140 CONECT 48 45 49 141 CONECT 49 48 50 51 CONECT 50 49 142 143 144 CONECT 51 49 52 53 CONECT 52 51 CONECT 53 51 12 CONECT 54 8 55 57 145 CONECT 55 54 56 CONECT 56 55 146 147 148 CONECT 57 54 58 59 149 CONECT 58 57 150 CONECT 59 57 60 61 6 CONECT 60 59 151 152 153 CONECT 61 59 62 CONECT 62 61 63 80 154 CONECT 63 62 64 155 156 CONECT 64 63 65 66 157 CONECT 65 64 158 CONECT 66 64 67 78 159 CONECT 67 66 68 CONECT 68 67 69 77 160 CONECT 69 68 70 161 162 CONECT 70 69 71 72 73 CONECT 71 70 163 164 165 CONECT 72 70 166 CONECT 73 70 74 75 167 CONECT 74 73 168 CONECT 75 73 76 77 169 CONECT 76 75 170 171 172 CONECT 77 75 68 CONECT 78 66 79 80 173 CONECT 79 78 174 175 176 CONECT 80 78 62 CONECT 81 1 CONECT 82 1 CONECT 83 1 CONECT 84 3 CONECT 85 3 CONECT 86 4 CONECT 87 4 CONECT 88 5 CONECT 89 5 CONECT 90 6 CONECT 91 9 CONECT 92 10 CONECT 93 11 CONECT 94 11 CONECT 95 11 CONECT 96 12 CONECT 97 13 CONECT 98 13 CONECT 99 14 CONECT 100 15 CONECT 101 15 CONECT 102 15 CONECT 103 16 CONECT 104 17 CONECT 105 18 CONECT 106 20 CONECT 107 20 CONECT 108 20 CONECT 109 21 CONECT 110 23 CONECT 111 23 CONECT 112 23 CONECT 113 24 CONECT 114 26 CONECT 115 26 CONECT 116 26 CONECT 117 27 CONECT 118 29 CONECT 119 31 CONECT 120 32 CONECT 121 32 CONECT 122 32 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 40 CONECT 132 40 CONECT 133 41 CONECT 134 43 CONECT 135 43 CONECT 136 43 CONECT 137 44 CONECT 138 47 CONECT 139 47 CONECT 140 47 CONECT 141 48 CONECT 142 50 CONECT 143 50 CONECT 144 50 CONECT 145 54 CONECT 146 56 CONECT 147 56 CONECT 148 56 CONECT 149 57 CONECT 150 58 CONECT 151 60 CONECT 152 60 CONECT 153 60 CONECT 154 62 CONECT 155 63 CONECT 156 63 CONECT 157 64 CONECT 158 65 CONECT 159 66 CONECT 160 68 CONECT 161 69 CONECT 162 69 CONECT 163 71 CONECT 164 71 CONECT 165 71 CONECT 166 72 CONECT 167 73 CONECT 168 74 CONECT 169 75 CONECT 170 76 CONECT 171 76 CONECT 172 76 CONECT 173 78 CONECT 174 79 CONECT 175 79 CONECT 176 79 MASTER 0 0 0 0 0 0 0 0 176 0 360 0 END SMILES for NP0003933 (Ammocidin A)[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])(C([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 NP0003933 (Ammocidin A)InChI=1S/C59H96O21/c1-29-20-30(2)24-41(60)32(4)26-43(76-55(67)35(7)25-40(71-15)23-31(3)22-34(6)50(33(5)21-29)78-56-49(64)48(63)47(62)37(9)75-56)36(8)59(69)54(72-16)53(66)58(13,44(79-59)18-17-19-70-14)80-45-27-42(61)51(38(10)73-45)77-46-28-57(12,68)52(65)39(11)74-46/h20-25,32,34,36-39,41-54,56,60-66,68-69H,17-19,26-28H2,1-16H3/b29-20-,30-24-,31-22-,33-21-,35-25-,40-23+/t32-,34+,36-,37-,38-,39+,41+,42-,43-,44+,45-,46-,47+,48-,49-,50+,51-,52-,53-,54-,56+,57-,58-,59-/m0/s1 3D Structure for NP0003933 (Ammocidin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H96O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1141.3960 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1140.64441 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3Z,5E,7Z,9R,10S,11Z,13Z,15Z,17S,18S,20S)-20-{1-[(2S,3S,4S,5R,6R)-5-{[(2S,4S,5R,6S)-5-{[(2S,4S,5S,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-methoxy-3,7,9,11,13,15,18-heptamethyl-10-{[(2S,3S,4S,5S,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,18S,20S)-20-{1-[(2S,3S,4S,5R,6R)-5-{[(2S,4S,5R,6S)-5-{[(2S,4S,5S,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-methoxy-3,7,9,11,13,15,18-heptamethyl-10-{[(2S,3S,4S,5S,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(C)C(O)\C=C(\C)/C=C(/C)\C=C(C)/C(OC3OC(C)C(O)C(O)C3O)C(C)\C=C(\C)/C=C(/OC)\C=C(C)/C(=O)O2)C(OC)C(O)C1(C)OC1CC(O)C(OC2CC(C)(O)C(O)C(C)O2)C(C)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H96O21/c1-29-20-30(2)24-41(60)32(4)26-43(76-55(67)35(7)25-40(71-15)23-31(3)22-34(6)50(33(5)21-29)78-56-49(64)48(63)47(62)37(9)75-56)36(8)59(69)54(72-16)53(66)58(13,44(79-59)18-17-19-70-14)80-45-27-42(61)51(38(10)73-45)77-46-28-57(12,68)52(65)39(11)74-46/h20-25,32,34,36-39,41-54,56,60-66,68-69H,17-19,26-28H2,1-16H3/b29-20-,30-24-,31-22-,33-21-,35-25-,40-23+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UFQXWTGALYJGHM-CWBRKVHTSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
