Showing NP-Card for Phormidolide (NP0004387)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:51:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:49:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004387 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Phormidolide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Phormidolide is found in Phormidium sp. Phormidolide was first documented in 2002 (PMID: 12423120). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004387 (Phormidolide)
Mrv1652307012117523D
183186 0 0 0 0 999 V2000
-12.4411 1.3458 2.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1224 -1.4698 -2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0004387 (Phormidolide)
RDKit 3D
183186 0 0 0 0 0 0 0 0999 V2000
-12.4411 1.3458 2.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1928 0.0342 2.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8915 -0.4352 2.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9418 -1.0615 2.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5700 -1.2609 2.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1049 -1.6043 0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7603 -0.8587 -0.1707 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6675 0.6603 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8992 0.8555 -1.5531 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9076 2.0743 -2.0354 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5256 3.2684 -1.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
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-13.9265 4.6604 -0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5556 2.3314 -1.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
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77183 1 0
M END
3D SDF for NP0004387 (Phormidolide)
Mrv1652307012117523D
183186 0 0 0 0 999 V2000
-12.4411 1.3458 2.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1928 0.0342 2.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.1049 -1.6043 0.9968 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.9219 -2.4904 -0.6369 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8900 -1.5604 -0.1085 C 0 0 2 0 0 0 0 0 0 0 0 0
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10.2986 0.9581 -1.1772 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9612 1.6108 -0.0228 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0937 0.7756 0.5297 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1789 0.5380 -0.4605 C 0 0 2 0 0 0 0 0 0 0 0 0
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14.9174 0.1300 1.3286 C 0 0 1 0 0 0 0 0 0 0 0 0
15.6930 1.4018 1.2104 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8412 1.2762 0.2245 C 0 0 2 0 0 0 0 0 0 0 0 0
17.5881 2.5869 0.2100 C 0 0 2 0 0 0 0 0 0 0 0 0
18.7643 2.5389 -0.7529 C 0 0 2 0 0 0 0 0 0 0 0 0
19.4900 3.8612 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8118 -1.0718 -0.5345 C 0 0 1 0 0 0 0 0 0 0 0 0
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-11.1401 -2.0681 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4861 -2.5702 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6031 -1.0355 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6213 0.9781 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4146 1.1611 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9409 0.3736 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4465 4.4349 -0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2355 4.5877 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7492 4.7026 -1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4119 5.6418 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0372 2.3403 -2.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1847 0.2875 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6761 1.7342 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3792 0.0492 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7924 0.9275 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5963 -1.6221 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1534 -0.7599 2.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2235 -1.7037 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8608 -1.2426 -3.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4271 -0.4593 -3.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9196 -1.9503 -2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2344 -0.4965 -3.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1416 1.0333 -4.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0034 -0.3856 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7818 3.0656 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0276 3.1388 -2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2353 3.8172 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3463 2.6231 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4086 1.9685 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4724 0.9094 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9165 -0.0772 2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3680 -1.6814 3.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1494 -0.5996 2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1547 -2.6902 1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1388 -3.3513 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5313 -3.3413 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7809 0.3754 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6970 -1.0578 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2641 0.5767 -1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4012 -0.5225 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2383 -4.5718 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7465 -4.0681 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1050 -5.4625 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0455 -3.5072 2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2412 -4.9936 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9535 -4.7687 1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3714 -2.5040 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8580 -2.3252 -1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1544 -3.5648 -0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9273 -1.9845 -0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8576 -0.5709 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2444 -1.1507 1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0840 -3.8304 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6973 -4.4662 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2018 -1.8681 5.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4191 -4.5351 5.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7327 -5.5988 4.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3387 -5.3177 3.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1462 2.0381 -2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7389 1.5735 -2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9783 3.4767 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1697 2.5578 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0162 0.9424 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5837 2.6174 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5057 2.7303 -2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7208 1.2527 -2.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9144 -0.0410 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0783 0.8121 -1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2347 1.7864 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3914 2.6028 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6663 -0.2242 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5047 1.1943 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6916 1.4930 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8240 0.0394 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0137 -0.4825 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7722 -1.3411 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2090 0.1668 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6633 -0.6602 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0810 2.2965 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1738 1.5910 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4022 1.0347 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4741 0.4424 0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9960 2.7343 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9275 3.4109 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3785 2.3525 -1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4462 1.7061 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1832 4.4240 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
20.6026 3.7115 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2807 4.5019 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3366 -0.2221 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4073 0.2329 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1224 -1.4698 -2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8302 -0.7545 -2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0075 2.2927 -0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2772 2.2275 -2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7174 1.4357 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8813 -1.4830 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0294 -0.1926 -2.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5169 -1.0906 -2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
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4 6 1 0 0 0 0
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7 8 1 0 0 0 0
8 9 1 0 0 0 0
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10 11 1 0 0 0 0
11 12 2 0 0 0 0
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19 21 1 0 0 0 0
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26 27 2 0 0 0 0
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27 29 1 0 0 0 0
29 30 1 0 0 0 0
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35 36 1 0 0 0 0
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43 44 1 0 0 0 0
44 45 1 0 0 0 0
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53 54 1 0 0 0 0
46 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
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60 61 1 0 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
65 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
71 72 1 0 0 0 0
44 73 1 0 0 0 0
73 74 1 0 0 0 0
36 75 1 0 0 0 0
75 76 1 6 0 0 0
75 77 1 0 0 0 0
22 78 1 0 0 0 0
21 2 1 0 0 0 0
75 30 1 0 0 0 0
78 7 1 0 0 0 0
73 38 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
3 81 1 0 0 0 0
5 82 1 0 0 0 0
5 83 1 0 0 0 0
5 84 1 0 0 0 0
6 85 1 0 0 0 0
6 86 1 0 0 0 0
7 87 1 6 0 0 0
8 88 1 0 0 0 0
8 89 1 0 0 0 0
9 90 1 1 0 0 0
13 91 1 0 0 0 0
15 92 1 0 0 0 0
15 93 1 0 0 0 0
15 94 1 0 0 0 0
16 95 1 0 0 0 0
17 96 1 0 0 0 0
18 97 1 0 0 0 0
18 98 1 0 0 0 0
19 99 1 1 0 0 0
20100 1 0 0 0 0
21101 1 0 0 0 0
21102 1 0 0 0 0
23103 1 0 0 0 0
23104 1 0 0 0 0
23105 1 0 0 0 0
24106 1 6 0 0 0
25107 1 0 0 0 0
26108 1 0 0 0 0
28109 1 0 0 0 0
28110 1 0 0 0 0
28111 1 0 0 0 0
29112 1 0 0 0 0
29113 1 0 0 0 0
30114 1 1 0 0 0
33115 1 0 0 0 0
33116 1 0 0 0 0
33117 1 0 0 0 0
34118 1 0 0 0 0
34119 1 0 0 0 0
34120 1 0 0 0 0
36121 1 1 0 0 0
37122 1 0 0 0 0
37123 1 0 0 0 0
38124 1 1 0 0 0
41125 1 0 0 0 0
41126 1 0 0 0 0
41127 1 0 0 0 0
42128 1 0 0 0 0
42129 1 0 0 0 0
42130 1 0 0 0 0
44131 1 1 0 0 0
45132 1 0 0 0 0
45133 1 0 0 0 0
46134 1 6 0 0 0
47135 1 0 0 0 0
47136 1 0 0 0 0
49137 1 0 0 0 0
49138 1 0 0 0 0
51139 1 0 0 0 0
54140 1 0 0 0 0
54141 1 0 0 0 0
54142 1 0 0 0 0
58143 1 0 0 0 0
58144 1 0 0 0 0
59145 1 0 0 0 0
59146 1 0 0 0 0
60147 1 0 0 0 0
60148 1 0 0 0 0
61149 1 0 0 0 0
61150 1 0 0 0 0
62151 1 0 0 0 0
62152 1 0 0 0 0
63153 1 0 0 0 0
63154 1 0 0 0 0
64155 1 0 0 0 0
64156 1 0 0 0 0
65157 1 0 0 0 0
65158 1 0 0 0 0
66159 1 0 0 0 0
66160 1 0 0 0 0
67161 1 0 0 0 0
67162 1 0 0 0 0
68163 1 0 0 0 0
68164 1 0 0 0 0
69165 1 0 0 0 0
69166 1 0 0 0 0
70167 1 0 0 0 0
70168 1 0 0 0 0
71169 1 0 0 0 0
71170 1 0 0 0 0
72171 1 0 0 0 0
72172 1 0 0 0 0
72173 1 0 0 0 0
73174 1 1 0 0 0
74175 1 0 0 0 0
74176 1 0 0 0 0
74177 1 0 0 0 0
76178 1 0 0 0 0
76179 1 0 0 0 0
76180 1 0 0 0 0
77181 1 0 0 0 0
77182 1 0 0 0 0
77183 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004387
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C(\[H])=C(/C([H])([H])[H])C([H])([H])[C@@]1([H])OC(O[C@@]([H])(C([H])([H])[C@@]2([H])OC(O[C@@]([H])(C([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=C([H])[H])C(\OC([H])([H])[H])=C(\[H])Br)[C@@]2([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]1(O[C@]2([H])C([H])([H])[C@@]1([H])OC(=O)\C([H])=C(/C(/[H])=C([H])\C([H])([H])[C@@]([H])(O[H])C([H])([H])C(=C([H])[H])\C([H])=C(C([H])([H])[H])/C2([H])[H])\C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C65H105BrO12/c1-16-17-18-19-20-21-22-23-24-25-26-27-28-32-60(69)72-51(39-48(6)55(43-66)71-15)40-53-49(7)54(76-63(10,11)75-53)42-58-62(8,9)57(77-64(12,13)78-58)37-47(5)36-56(68)65(14)59-41-52(74-65)35-46(4)33-45(3)34-50(67)31-29-30-44(2)38-61(70)73-59/h29-30,33,36,38,43,49-54,56-59,67-68H,3,6,16-28,31-32,34-35,37,39-42H2,1-2,4-5,7-15H3/b30-29-,44-38-,46-33-,47-36+,55-43+/t49-,50-,51+,52+,53+,54-,56+,57-,58+,59-,65-/m1/s1
> <INCHI_KEY>
NKCNLPYUACMDHH-XIEOGHFSSA-N
> <FORMULA>
C65H105BrO12
> <MOLECULAR_WEIGHT>
1158.447
> <EXACT_MASS>
1156.678942
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
183
> <JCHEM_AVERAGE_POLARIZABILITY>
131.7736422230988
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5E)-6-bromo-1-[(4S,5R,6R)-6-{[(4S,6R)-6-[(2E,4S)-4-hydroxy-4-[(1R,4Z,6Z,9R,12Z,15S,17R)-9-hydroxy-5,13,17-trimethyl-11-methylidene-3-oxo-2,16-dioxabicyclo[13.2.1]octadeca-4,6,12-trien-17-yl]-2-methylbut-2-en-1-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]methyl}-2,2,5-trimethyl-1,3-dioxan-4-yl]-5-methoxy-4-methylidenehex-5-en-2-yl hexadecanoate
> <ALOGPS_LOGP>
8.43
> <JCHEM_LOGP>
13.620405502000004
> <ALOGPS_LOGS>
-7.00
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.77759624894507
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.537622695473761
> <JCHEM_PKA_STRONGEST_BASIC>
-1.144960494031202
> <JCHEM_POLAR_SURFACE_AREA>
148.44000000000003
> <JCHEM_REFRACTIVITY>
320.07309999999984
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.15e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5E)-6-bromo-1-[(4S,5R,6R)-6-{[(4S,6R)-6-[(2E,4S)-4-hydroxy-4-[(1R,4Z,6Z,9R,12Z,15S,17R)-9-hydroxy-5,13,17-trimethyl-11-methylidene-3-oxo-2,16-dioxabicyclo[13.2.1]octadeca-4,6,12-trien-17-yl]-2-methylbut-2-en-1-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]methyl}-2,2,5-trimethyl-1,3-dioxan-4-yl]-5-methoxy-4-methylidenehex-5-en-2-yl hexadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004387 (Phormidolide)
RDKit 3D
183186 0 0 0 0 0 0 0 0999 V2000
-12.4411 1.3458 2.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1928 0.0342 2.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8915 -0.4352 2.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9418 -1.0615 2.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5700 -1.2609 2.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1049 -1.6043 0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7603 -0.8587 -0.1707 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6675 0.6603 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8992 0.8555 -1.5531 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9076 2.0743 -2.0354 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5256 3.2684 -1.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8828 4.1481 -2.5962 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6505 3.7442 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9489 3.5183 -1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9265 4.6604 -0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5556 2.3314 -1.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6865 1.1222 -1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1689 0.8411 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1335 0.1703 1.0252 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.9306 -0.6963 0.2809 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3688 -0.6604 2.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8712 -0.1115 -2.0154 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5810 -1.0244 -3.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6119 0.3987 -2.5840 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7659 1.3664 -3.5605 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5369 0.5712 -1.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1450 1.6627 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8742 2.9258 -1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9969 1.7095 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1059 0.5683 0.0538 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5966 -0.6221 0.4915 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5590 -1.3877 1.0619 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2333 -0.9060 2.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1530 -2.7969 1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4527 -1.5248 0.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8851 -0.3186 -0.1271 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6085 -0.4399 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4130 -1.1366 0.0353 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0471 -2.3614 0.3637 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5719 -3.4919 -0.0187 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3615 -4.4830 -0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9875 -4.2315 1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7092 -3.3459 -0.7939 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5016 -2.3539 -0.1686 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9219 -2.4904 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8900 -1.5604 -0.1085 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1871 -1.4459 1.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8424 -2.5856 2.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2048 -3.6489 1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1422 -2.6139 3.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9129 -1.6958 4.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0979 -0.0695 3.8704 Br 0 0 0 0 0 0 0 0 0 0 0 0
6.7638 -3.7840 3.9332 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0119 -4.8306 4.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9161 -0.2637 -0.6956 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9784 0.2034 -1.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9628 -0.6146 -1.5698 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1024 1.5712 -2.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8047 2.4684 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1202 1.8632 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1238 1.7137 -1.7118 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2986 0.9581 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0004387 (Phormidolide)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 -12.441 1.346 2.890 0.00 0.00 C+0 HETATM 2 C UNK 0 -12.193 0.034 2.622 0.00 0.00 C+0 HETATM 3 C UNK 0 -10.892 -0.435 2.976 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.942 -1.062 2.331 0.00 0.00 C+0 HETATM 5 C UNK 0 -8.570 -1.261 2.981 0.00 0.00 C+0 HETATM 6 C UNK 0 -10.105 -1.604 0.997 0.00 0.00 C+0 HETATM 7 C UNK 0 -9.760 -0.859 -0.171 0.00 0.00 C+0 HETATM 8 C UNK 0 -9.668 0.660 -0.038 0.00 0.00 C+0 HETATM 9 C UNK 0 -9.899 0.856 -1.553 0.00 0.00 C+0 HETATM 10 O UNK 0 -9.908 2.074 -2.035 0.00 0.00 O+0 HETATM 11 C UNK 0 -10.526 3.268 -1.871 0.00 0.00 C+0 HETATM 12 O UNK 0 -9.883 4.148 -2.596 0.00 0.00 O+0 HETATM 13 C UNK 0 -11.650 3.744 -1.120 0.00 0.00 C+0 HETATM 14 C UNK 0 -12.949 3.518 -1.293 0.00 0.00 C+0 HETATM 15 C UNK 0 -13.927 4.660 -0.944 0.00 0.00 C+0 HETATM 16 C UNK 0 -13.556 2.331 -1.813 0.00 0.00 C+0 HETATM 17 C UNK 0 -13.687 1.122 -1.254 0.00 0.00 C+0 HETATM 18 C UNK 0 -13.169 0.841 0.088 0.00 0.00 C+0 HETATM 19 C UNK 0 -14.133 0.170 1.025 0.00 0.00 C+0 HETATM 20 O UNK 0 -14.931 -0.696 0.281 0.00 0.00 O+0 HETATM 21 C UNK 0 -13.369 -0.660 2.060 0.00 0.00 C+0 HETATM 22 C UNK 0 -8.871 -0.112 -2.015 0.00 0.00 C+0 HETATM 23 C UNK 0 -9.581 -1.024 -3.053 0.00 0.00 C+0 HETATM 24 C UNK 0 -7.612 0.399 -2.584 0.00 0.00 C+0 HETATM 25 O UNK 0 -7.766 1.366 -3.561 0.00 0.00 O+0 HETATM 26 C UNK 0 -6.537 0.571 -1.624 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.145 1.663 -1.008 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.874 2.926 -1.288 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.997 1.710 -0.132 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.106 0.568 0.054 0.00 0.00 C+0 HETATM 31 O UNK 0 -4.597 -0.622 0.492 0.00 0.00 O+0 HETATM 32 C UNK 0 -3.559 -1.388 1.062 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.233 -0.906 2.456 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.153 -2.797 1.223 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.453 -1.525 0.259 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.885 -0.319 -0.127 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.609 -0.440 -0.854 0.00 0.00 C+0 HETATM 38 C UNK 0 0.413 -1.137 0.035 0.00 0.00 C+0 HETATM 39 O UNK 0 -0.047 -2.361 0.364 0.00 0.00 O+0 HETATM 40 C UNK 0 0.572 -3.492 -0.019 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.362 -4.483 -0.719 0.00 0.00 C+0 HETATM 42 C UNK 0 0.988 -4.231 1.271 0.00 0.00 C+0 HETATM 43 O UNK 0 1.709 -3.346 -0.794 0.00 0.00 O+0 HETATM 44 C UNK 0 2.502 -2.354 -0.169 0.00 0.00 C+0 HETATM 45 C UNK 0 3.922 -2.490 -0.637 0.00 0.00 C+0 HETATM 46 C UNK 0 4.890 -1.560 -0.109 0.00 0.00 C+0 HETATM 47 C UNK 0 5.187 -1.446 1.350 0.00 0.00 C+0 HETATM 48 C UNK 0 5.842 -2.586 2.011 0.00 0.00 C+0 HETATM 49 C UNK 0 6.205 -3.649 1.345 0.00 0.00 C+0 HETATM 50 C UNK 0 6.142 -2.614 3.439 0.00 0.00 C+0 HETATM 51 C UNK 0 5.913 -1.696 4.332 0.00 0.00 C+0 HETATM 52 Br UNK 0 5.098 -0.070 3.870 0.00 0.00 Br+0 HETATM 53 O UNK 0 6.764 -3.784 3.933 0.00 0.00 O+0 HETATM 54 C UNK 0 6.012 -4.831 4.493 0.00 0.00 C+0 HETATM 55 O UNK 0 4.916 -0.264 -0.696 0.00 0.00 O+0 HETATM 56 C UNK 0 5.978 0.203 -1.417 0.00 0.00 C+0 HETATM 57 O UNK 0 6.963 -0.615 -1.570 0.00 0.00 O+0 HETATM 58 C UNK 0 6.102 1.571 -2.033 0.00 0.00 C+0 HETATM 59 C UNK 0 6.805 2.468 -0.992 0.00 0.00 C+0 HETATM 60 C UNK 0 8.120 1.863 -0.603 0.00 0.00 C+0 HETATM 61 C UNK 0 9.124 1.714 -1.712 0.00 0.00 C+0 HETATM 62 C UNK 0 10.299 0.958 -1.177 0.00 0.00 C+0 HETATM 63 C UNK 0 10.961 1.611 -0.023 0.00 0.00 C+0 HETATM 64 C UNK 0 12.094 0.776 0.530 0.00 0.00 C+0 HETATM 65 C UNK 0 13.179 0.538 -0.461 0.00 0.00 C+0 HETATM 66 C UNK 0 14.255 -0.374 0.113 0.00 0.00 C+0 HETATM 67 C UNK 0 14.917 0.130 1.329 0.00 0.00 C+0 HETATM 68 C UNK 0 15.693 1.402 1.210 0.00 0.00 C+0 HETATM 69 C UNK 0 16.841 1.276 0.225 0.00 0.00 C+0 HETATM 70 C UNK 0 17.588 2.587 0.210 0.00 0.00 C+0 HETATM 71 C UNK 0 18.764 2.539 -0.753 0.00 0.00 C+0 HETATM 72 C UNK 0 19.490 3.861 -0.724 0.00 0.00 C+0 HETATM 73 C UNK 0 1.812 -1.072 -0.535 0.00 0.00 C+0 HETATM 74 C UNK 0 1.801 -0.817 -2.022 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.006 0.358 -0.946 0.00 0.00 C+0 HETATM 76 C UNK 0 -2.486 1.658 -1.516 0.00 0.00 C+0 HETATM 77 C UNK 0 -3.372 -0.622 -2.007 0.00 0.00 C+0 HETATM 78 O UNK 0 -8.630 -1.043 -0.940 0.00 0.00 O+0 HETATM 79 H UNK 0 -13.409 1.729 2.639 0.00 0.00 H+0 HETATM 80 H UNK 0 -11.725 2.011 3.344 0.00 0.00 H+0 HETATM 81 H UNK 0 -10.581 -0.238 4.049 0.00 0.00 H+0 HETATM 82 H UNK 0 -8.236 -2.295 2.679 0.00 0.00 H+0 HETATM 83 H UNK 0 -8.727 -1.319 4.082 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.881 -0.474 2.676 0.00 0.00 H+0 HETATM 85 H UNK 0 -11.140 -2.068 0.852 0.00 0.00 H+0 HETATM 86 H UNK 0 -9.486 -2.570 0.976 0.00 0.00 H+0 HETATM 87 H UNK 0 -10.603 -1.036 -0.936 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.621 0.978 0.134 0.00 0.00 H+0 HETATM 89 H UNK 0 -10.415 1.161 0.500 0.00 0.00 H+0 HETATM 90 H UNK 0 -10.941 0.374 -1.714 0.00 0.00 H+0 HETATM 91 H UNK 0 -11.447 4.435 -0.244 0.00 0.00 H+0 HETATM 92 H UNK 0 -14.236 4.588 0.115 0.00 0.00 H+0 HETATM 93 H UNK 0 -14.749 4.703 -1.674 0.00 0.00 H+0 HETATM 94 H UNK 0 -13.412 5.642 -1.026 0.00 0.00 H+0 HETATM 95 H UNK 0 -14.037 2.340 -2.828 0.00 0.00 H+0 HETATM 96 H UNK 0 -14.185 0.288 -1.787 0.00 0.00 H+0 HETATM 97 H UNK 0 -12.676 1.734 0.458 0.00 0.00 H+0 HETATM 98 H UNK 0 -12.379 0.049 -0.050 0.00 0.00 H+0 HETATM 99 H UNK 0 -14.792 0.928 1.464 0.00 0.00 H+0 HETATM 100 H UNK 0 -14.596 -1.622 0.318 0.00 0.00 H+0 HETATM 101 H UNK 0 -14.153 -0.760 2.891 0.00 0.00 H+0 HETATM 102 H UNK 0 -13.223 -1.704 1.764 0.00 0.00 H+0 HETATM 103 H UNK 0 -8.861 -1.243 -3.873 0.00 0.00 H+0 HETATM 104 H UNK 0 -10.427 -0.459 -3.455 0.00 0.00 H+0 HETATM 105 H UNK 0 -9.920 -1.950 -2.612 0.00 0.00 H+0 HETATM 106 H UNK 0 -7.234 -0.497 -3.248 0.00 0.00 H+0 HETATM 107 H UNK 0 -8.142 1.033 -4.397 0.00 0.00 H+0 HETATM 108 H UNK 0 -6.003 -0.386 -1.356 0.00 0.00 H+0 HETATM 109 H UNK 0 -7.782 3.066 -0.659 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.028 3.139 -2.363 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.235 3.817 -0.963 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.346 2.623 -0.332 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.409 1.968 0.904 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.472 0.909 1.007 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.917 -0.077 2.752 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.368 -1.681 3.240 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.149 -0.600 2.534 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.155 -2.690 1.670 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.139 -3.351 0.285 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.531 -3.341 1.966 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.781 0.375 0.766 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.697 -1.058 -1.748 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.264 0.577 -1.137 0.00 0.00 H+0 HETATM 124 H UNK 0 0.401 -0.523 0.986 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.238 -4.572 -0.042 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.747 -4.068 -1.670 0.00 0.00 H+0 HETATM 127 H UNK 0 0.105 -5.463 -0.848 0.00 0.00 H+0 HETATM 128 H UNK 0 1.046 -3.507 2.125 0.00 0.00 H+0 HETATM 129 H UNK 0 0.241 -4.994 1.564 0.00 0.00 H+0 HETATM 130 H UNK 0 1.954 -4.769 1.118 0.00 0.00 H+0 HETATM 131 H UNK 0 2.371 -2.504 0.902 0.00 0.00 H+0 HETATM 132 H UNK 0 3.858 -2.325 -1.768 0.00 0.00 H+0 HETATM 133 H UNK 0 4.154 -3.565 -0.581 0.00 0.00 H+0 HETATM 134 H UNK 0 5.927 -1.984 -0.481 0.00 0.00 H+0 HETATM 135 H UNK 0 5.858 -0.571 1.461 0.00 0.00 H+0 HETATM 136 H UNK 0 4.244 -1.151 1.904 0.00 0.00 H+0 HETATM 137 H UNK 0 6.084 -3.830 0.320 0.00 0.00 H+0 HETATM 138 H UNK 0 6.697 -4.466 1.904 0.00 0.00 H+0 HETATM 139 H UNK 0 6.202 -1.868 5.393 0.00 0.00 H+0 HETATM 140 H UNK 0 5.419 -4.535 5.375 0.00 0.00 H+0 HETATM 141 H UNK 0 6.733 -5.599 4.841 0.00 0.00 H+0 HETATM 142 H UNK 0 5.339 -5.318 3.755 0.00 0.00 H+0 HETATM 143 H UNK 0 5.146 2.038 -2.254 0.00 0.00 H+0 HETATM 144 H UNK 0 6.739 1.573 -2.925 0.00 0.00 H+0 HETATM 145 H UNK 0 6.978 3.477 -1.395 0.00 0.00 H+0 HETATM 146 H UNK 0 6.170 2.558 -0.096 0.00 0.00 H+0 HETATM 147 H UNK 0 8.016 0.942 0.005 0.00 0.00 H+0 HETATM 148 H UNK 0 8.584 2.617 0.109 0.00 0.00 H+0 HETATM 149 H UNK 0 9.506 2.730 -2.021 0.00 0.00 H+0 HETATM 150 H UNK 0 8.721 1.253 -2.631 0.00 0.00 H+0 HETATM 151 H UNK 0 9.914 -0.041 -0.855 0.00 0.00 H+0 HETATM 152 H UNK 0 11.078 0.812 -1.979 0.00 0.00 H+0 HETATM 153 H UNK 0 10.235 1.786 0.809 0.00 0.00 H+0 HETATM 154 H UNK 0 11.391 2.603 -0.287 0.00 0.00 H+0 HETATM 155 H UNK 0 11.666 -0.224 0.841 0.00 0.00 H+0 HETATM 156 H UNK 0 12.505 1.194 1.465 0.00 0.00 H+0 HETATM 157 H UNK 0 13.692 1.493 -0.744 0.00 0.00 H+0 HETATM 158 H UNK 0 12.824 0.039 -1.374 0.00 0.00 H+0 HETATM 159 H UNK 0 15.014 -0.483 -0.708 0.00 0.00 H+0 HETATM 160 H UNK 0 13.772 -1.341 0.335 0.00 0.00 H+0 HETATM 161 H UNK 0 14.209 0.167 2.196 0.00 0.00 H+0 HETATM 162 H UNK 0 15.663 -0.660 1.645 0.00 0.00 H+0 HETATM 163 H UNK 0 15.081 2.297 1.012 0.00 0.00 H+0 HETATM 164 H UNK 0 16.174 1.591 2.207 0.00 0.00 H+0 HETATM 165 H UNK 0 16.402 1.035 -0.769 0.00 0.00 H+0 HETATM 166 H UNK 0 17.474 0.442 0.552 0.00 0.00 H+0 HETATM 167 H UNK 0 17.996 2.734 1.244 0.00 0.00 H+0 HETATM 168 H UNK 0 16.927 3.411 -0.106 0.00 0.00 H+0 HETATM 169 H UNK 0 18.378 2.353 -1.778 0.00 0.00 H+0 HETATM 170 H UNK 0 19.446 1.706 -0.428 0.00 0.00 H+0 HETATM 171 H UNK 0 19.183 4.424 0.205 0.00 0.00 H+0 HETATM 172 H UNK 0 20.603 3.712 -0.638 0.00 0.00 H+0 HETATM 173 H UNK 0 19.281 4.502 -1.582 0.00 0.00 H+0 HETATM 174 H UNK 0 2.337 -0.222 -0.062 0.00 0.00 H+0 HETATM 175 H UNK 0 1.407 0.233 -2.156 0.00 0.00 H+0 HETATM 176 H UNK 0 1.122 -1.470 -2.575 0.00 0.00 H+0 HETATM 177 H UNK 0 2.830 -0.755 -2.422 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.007 2.293 -0.757 0.00 0.00 H+0 HETATM 179 H UNK 0 -3.277 2.228 -2.005 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.717 1.436 -2.279 0.00 0.00 H+0 HETATM 181 H UNK 0 -3.881 -1.483 -1.484 0.00 0.00 H+0 HETATM 182 H UNK 0 -4.029 -0.193 -2.795 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.517 -1.091 -2.528 0.00 0.00 H+0 CONECT 1 2 79 80 CONECT 2 1 3 21 CONECT 3 2 4 81 CONECT 4 3 5 6 CONECT 5 4 82 83 84 CONECT 6 4 7 85 86 CONECT 7 6 8 78 87 CONECT 8 7 9 88 89 CONECT 9 8 10 22 90 CONECT 10 9 11 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 91 CONECT 14 13 15 16 CONECT 15 14 92 93 94 CONECT 16 14 17 95 CONECT 17 16 18 96 CONECT 18 17 19 97 98 CONECT 19 18 20 21 99 CONECT 20 19 100 CONECT 21 19 2 101 102 CONECT 22 9 23 24 78 CONECT 23 22 103 104 105 CONECT 24 22 25 26 106 CONECT 25 24 107 CONECT 26 24 27 108 CONECT 27 26 28 29 CONECT 28 27 109 110 111 CONECT 29 27 30 112 113 CONECT 30 29 31 75 114 CONECT 31 30 32 CONECT 32 31 33 34 35 CONECT 33 32 115 116 117 CONECT 34 32 118 119 120 CONECT 35 32 36 CONECT 36 35 37 75 121 CONECT 37 36 38 122 123 CONECT 38 37 39 73 124 CONECT 39 38 40 CONECT 40 39 41 42 43 CONECT 41 40 125 126 127 CONECT 42 40 128 129 130 CONECT 43 40 44 CONECT 44 43 45 73 131 CONECT 45 44 46 132 133 CONECT 46 45 47 55 134 CONECT 47 46 48 135 136 CONECT 48 47 49 50 CONECT 49 48 137 138 CONECT 50 48 51 53 CONECT 51 50 52 139 CONECT 52 51 CONECT 53 50 54 CONECT 54 53 140 141 142 CONECT 55 46 56 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 143 144 CONECT 59 58 60 145 146 CONECT 60 59 61 147 148 CONECT 61 60 62 149 150 CONECT 62 61 63 151 152 CONECT 63 62 64 153 154 CONECT 64 63 65 155 156 CONECT 65 64 66 157 158 CONECT 66 65 67 159 160 CONECT 67 66 68 161 162 CONECT 68 67 69 163 164 CONECT 69 68 70 165 166 CONECT 70 69 71 167 168 CONECT 71 70 72 169 170 CONECT 72 71 171 172 173 CONECT 73 44 74 38 174 CONECT 74 73 175 176 177 CONECT 75 36 76 77 30 CONECT 76 75 178 179 180 CONECT 77 75 181 182 183 CONECT 78 22 7 CONECT 79 1 CONECT 80 1 CONECT 81 3 CONECT 82 5 CONECT 83 5 CONECT 84 5 CONECT 85 6 CONECT 86 6 CONECT 87 7 CONECT 88 8 CONECT 89 8 CONECT 90 9 CONECT 91 13 CONECT 92 15 CONECT 93 15 CONECT 94 15 CONECT 95 16 CONECT 96 17 CONECT 97 18 CONECT 98 18 CONECT 99 19 CONECT 100 20 CONECT 101 21 CONECT 102 21 CONECT 103 23 CONECT 104 23 CONECT 105 23 CONECT 106 24 CONECT 107 25 CONECT 108 26 CONECT 109 28 CONECT 110 28 CONECT 111 28 CONECT 112 29 CONECT 113 29 CONECT 114 30 CONECT 115 33 CONECT 116 33 CONECT 117 33 CONECT 118 34 CONECT 119 34 CONECT 120 34 CONECT 121 36 CONECT 122 37 CONECT 123 37 CONECT 124 38 CONECT 125 41 CONECT 126 41 CONECT 127 41 CONECT 128 42 CONECT 129 42 CONECT 130 42 CONECT 131 44 CONECT 132 45 CONECT 133 45 CONECT 134 46 CONECT 135 47 CONECT 136 47 CONECT 137 49 CONECT 138 49 CONECT 139 51 CONECT 140 54 CONECT 141 54 CONECT 142 54 CONECT 143 58 CONECT 144 58 CONECT 145 59 CONECT 146 59 CONECT 147 60 CONECT 148 60 CONECT 149 61 CONECT 150 61 CONECT 151 62 CONECT 152 62 CONECT 153 63 CONECT 154 63 CONECT 155 64 CONECT 156 64 CONECT 157 65 CONECT 158 65 CONECT 159 66 CONECT 160 66 CONECT 161 67 CONECT 162 67 CONECT 163 68 CONECT 164 68 CONECT 165 69 CONECT 166 69 CONECT 167 70 CONECT 168 70 CONECT 169 71 CONECT 170 71 CONECT 171 72 CONECT 172 72 CONECT 173 72 CONECT 174 73 CONECT 175 74 CONECT 176 74 CONECT 177 74 CONECT 178 76 CONECT 179 76 CONECT 180 76 CONECT 181 77 CONECT 182 77 CONECT 183 77 MASTER 0 0 0 0 0 0 0 0 183 0 372 0 END SMILES for NP0004387 (Phormidolide)[H]O[C@@]([H])(C(\[H])=C(/C([H])([H])[H])C([H])([H])[C@@]1([H])OC(O[C@@]([H])(C([H])([H])[C@@]2([H])OC(O[C@@]([H])(C([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=C([H])[H])C(\OC([H])([H])[H])=C(\[H])Br)[C@@]2([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]1(O[C@]2([H])C([H])([H])[C@@]1([H])OC(=O)\C([H])=C(/C(/[H])=C([H])\C([H])([H])[C@@]([H])(O[H])C([H])([H])C(=C([H])[H])\C([H])=C(C([H])([H])[H])/C2([H])[H])\C([H])([H])[H])C([H])([H])[H] INCHI for NP0004387 (Phormidolide)InChI=1S/C65H105BrO12/c1-16-17-18-19-20-21-22-23-24-25-26-27-28-32-60(69)72-51(39-48(6)55(43-66)71-15)40-53-49(7)54(76-63(10,11)75-53)42-58-62(8,9)57(77-64(12,13)78-58)37-47(5)36-56(68)65(14)59-41-52(74-65)35-46(4)33-45(3)34-50(67)31-29-30-44(2)38-61(70)73-59/h29-30,33,36,38,43,49-54,56-59,67-68H,3,6,16-28,31-32,34-35,37,39-42H2,1-2,4-5,7-15H3/b30-29-,44-38-,46-33-,47-36+,55-43+/t49-,50-,51+,52+,53+,54-,56+,57-,58+,59-,65-/m1/s1 3D Structure for NP0004387 (Phormidolide) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C65H105BrO12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1158.4470 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1156.67894 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,5E)-6-bromo-1-[(4S,5R,6R)-6-{[(4S,6R)-6-[(2E,4S)-4-hydroxy-4-[(1R,4Z,6Z,9R,12Z,15S,17R)-9-hydroxy-5,13,17-trimethyl-11-methylidene-3-oxo-2,16-dioxabicyclo[13.2.1]octadeca-4,6,12-trien-17-yl]-2-methylbut-2-en-1-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]methyl}-2,2,5-trimethyl-1,3-dioxan-4-yl]-5-methoxy-4-methylidenehex-5-en-2-yl hexadecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,5E)-6-bromo-1-[(4S,5R,6R)-6-{[(4S,6R)-6-[(2E,4S)-4-hydroxy-4-[(1R,4Z,6Z,9R,12Z,15S,17R)-9-hydroxy-5,13,17-trimethyl-11-methylidene-3-oxo-2,16-dioxabicyclo[13.2.1]octadeca-4,6,12-trien-17-yl]-2-methylbut-2-en-1-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]methyl}-2,2,5-trimethyl-1,3-dioxan-4-yl]-5-methoxy-4-methylidenehex-5-en-2-yl hexadecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCC(=O)O[C@H](C[C@@H]1OC(C)(C)O[C@H](C[C@@H]2OC(C)(C)O[C@H](C\C(C)=C\[C@H](O)[C@@]3(C)O[C@@H]4C[C@H]3OC(=O)\C=C(\C)/C=C\C[C@@H](O)CC(=C)\C=C(C)/C4)C2(C)C)[C@@H]1C)CC(=C)C(\OC)=C/Br | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H105BrO12/c1-16-17-18-19-20-21-22-23-24-25-26-27-28-32-60(69)72-51(39-48(6)55(43-66)71-15)40-53-49(7)54(76-63(10,11)75-53)42-58-62(8,9)57(77-64(12,13)78-58)37-47(5)36-56(68)65(14)59-41-52(74-65)35-46(4)33-45(3)34-50(67)31-29-30-44(2)38-61(70)73-59/h29-30,33,36,38,43,49-54,56-59,67-68H,3,6,16-28,31-32,34-35,37,39-42H2,1-2,4-5,7-15H3/b30-29-,44-38-,46-33-,47-36+,55-43+/t49-,50-,51+,52+,53+,54-,56+,57-,58+,59-,65-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NKCNLPYUACMDHH-XIEOGHFSSA-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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