Showing NP-Card for Antillatoxin B (NP0003773)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:55:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003773 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Antillatoxin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Antillatoxin B is found in Lyngbya majuscula. Antillatoxin B was first documented in 2001 (PMID: 11473443). Based on a literature review very few articles have been published on (6S,9S,14R,15R)-5,11-dihydroxy-7,9,14-trimethyl-13-methylidene-6-(2-phenylethyl)-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadeca-4,10-diene-2,8-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0003773 (Antillatoxin B)
Mrv1652307012117483D
88 89 0 0 0 0 999 V2000
-1.5071 -4.1324 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0214 -2.9158 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3632 -2.7343 1.1930 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5482 -2.2221 2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2119 -2.7167 3.4834 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4949 -1.2469 2.9438 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8338 -1.0871 2.4913 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7079 -1.0251 3.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3424 -2.0923 1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4590 -3.2793 1.9853 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7316 -1.8679 0.2068 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6317 -2.8171 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2229 -0.7015 -0.5252 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2573 0.3627 -0.5923 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5399 0.0179 -1.2574 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3972 1.2426 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3411 2.1580 -2.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1323 3.2970 -2.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9919 3.5570 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0352 2.6211 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2471 1.4811 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6153 -1.0723 -1.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4291 -1.2696 -2.7899 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2479 -1.2363 -2.1114 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1831 -0.2799 -1.9529 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1764 0.4294 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6774 1.5984 -0.6904 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3252 -0.1605 0.4270 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5644 -0.4824 0.9400 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5816 0.5997 0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2558 1.9828 1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7016 0.3799 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7781 1.3200 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8858 2.7213 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8248 0.8095 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0234 1.6018 -1.2146 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7398 2.8077 -2.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9800 1.8307 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8006 0.6453 -2.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0189 -1.8261 0.5799 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2412 -2.2910 1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8412 -4.9739 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5163 -4.3560 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8635 -3.7489 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9814 -2.1672 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1611 -0.5276 3.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9093 -0.0373 2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6820 -1.4705 3.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7511 -0.0196 4.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2384 -1.7227 4.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8379 -2.5787 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5446 -2.9126 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1005 -3.8128 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3982 -0.2705 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8558 1.2944 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4982 0.7047 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1176 -0.7399 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4803 -0.3246 -2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6969 2.0503 -3.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0777 4.0182 -3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5967 4.4516 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7184 2.8419 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3302 0.7799 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9283 -2.1830 -2.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8297 -0.7815 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1359 0.4363 -2.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4148 -0.4903 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1012 2.0303 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6958 2.2274 2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4408 2.7514 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8011 -0.6725 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9615 3.0799 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3590 3.4590 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6266 2.8512 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7369 -0.2429 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6468 2.8736 -2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1850 3.7550 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1817 2.7179 -3.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5774 1.4735 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3226 2.8891 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9396 1.2497 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2613 0.5439 -3.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9039 -0.3083 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8059 1.0846 -2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3035 -1.8816 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6816 -1.4665 1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9414 -3.0522 2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9742 -2.8299 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
11 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
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
13 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 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
30 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
36 39 1 0 0 0 0
29 40 1 0 0 0 0
40 41 1 0 0 0 0
40 2 1 0 0 0 0
21 16 1 0 0 0 0
1 42 1 0 0 0 0
1 43 1 0 0 0 0
3 44 1 0 0 0 0
3 45 1 0 0 0 0
6 46 1 0 0 0 0
7 47 1 6 0 0 0
8 48 1 0 0 0 0
8 49 1 0 0 0 0
8 50 1 0 0 0 0
12 51 1 0 0 0 0
12 52 1 0 0 0 0
12 53 1 0 0 0 0
13 54 1 1 0 0 0
14 55 1 0 0 0 0
14 56 1 0 0 0 0
15 57 1 0 0 0 0
15 58 1 0 0 0 0
17 59 1 0 0 0 0
18 60 1 0 0 0 0
19 61 1 0 0 0 0
20 62 1 0 0 0 0
21 63 1 0 0 0 0
24 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
29 67 1 1 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 75 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
39 84 1 0 0 0 0
40 85 1 6 0 0 0
41 86 1 0 0 0 0
41 87 1 0 0 0 0
41 88 1 0 0 0 0
M END
3D MOL for NP0003773 (Antillatoxin B)
RDKit 3D
88 89 0 0 0 0 0 0 0 0999 V2000
-1.5071 -4.1324 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0214 -2.9158 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3632 -2.7343 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5482 -2.2221 2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2119 -2.7167 3.4834 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4949 -1.2469 2.9438 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8338 -1.0871 2.4913 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7079 -1.0251 3.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3424 -2.0923 1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4590 -3.2793 1.9853 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7316 -1.8679 0.2068 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6317 -2.8171 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2229 -0.7015 -0.5252 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2573 0.3627 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5399 0.0179 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3972 1.2426 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3411 2.1580 -2.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1323 3.2970 -2.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9919 3.5570 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0352 2.6211 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2471 1.4811 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6153 -1.0723 -1.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4291 -1.2696 -2.7899 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2479 -1.2363 -2.1114 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1831 -0.2799 -1.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1764 0.4294 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6774 1.5984 -0.6904 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3252 -0.1605 0.4270 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5644 -0.4824 0.9400 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5816 0.5997 0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2558 1.9828 1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7016 0.3799 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7781 1.3200 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8858 2.7213 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8248 0.8095 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0234 1.6018 -1.2146 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7398 2.8077 -2.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9800 1.8307 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8006 0.6453 -2.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0189 -1.8261 0.5799 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2412 -2.2910 1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8412 -4.9739 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5163 -4.3560 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8635 -3.7489 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9814 -2.1672 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1611 -0.5276 3.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9093 -0.0373 2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6820 -1.4705 3.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7511 -0.0196 4.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2384 -1.7227 4.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8379 -2.5787 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5446 -2.9126 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1005 -3.8128 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3982 -0.2705 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8558 1.2944 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4982 0.7047 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1176 -0.7399 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4803 -0.3246 -2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6969 2.0503 -3.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0777 4.0182 -3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5967 4.4516 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7184 2.8419 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3302 0.7799 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9283 -2.1830 -2.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8297 -0.7815 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1359 0.4363 -2.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4148 -0.4903 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1012 2.0303 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6958 2.2274 2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4408 2.7514 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8011 -0.6725 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9615 3.0799 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3590 3.4590 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6266 2.8512 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7369 -0.2429 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6468 2.8736 -2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1850 3.7550 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1817 2.7179 -3.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5774 1.4735 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3226 2.8891 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9396 1.2497 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2613 0.5439 -3.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9039 -0.3083 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8059 1.0846 -2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3035 -1.8816 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6816 -1.4665 1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9414 -3.0522 2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9742 -2.8299 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
13 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 2 0
32 33 1 0
33 34 1 0
33 35 2 0
36 35 1 1
36 37 1 0
36 38 1 0
36 39 1 0
29 40 1 0
40 41 1 0
40 2 1 0
21 16 1 0
1 42 1 0
1 43 1 0
3 44 1 0
3 45 1 0
6 46 1 0
7 47 1 6
8 48 1 0
8 49 1 0
8 50 1 0
12 51 1 0
12 52 1 0
12 53 1 0
13 54 1 1
14 55 1 0
14 56 1 0
15 57 1 0
15 58 1 0
17 59 1 0
18 60 1 0
19 61 1 0
20 62 1 0
21 63 1 0
24 64 1 0
25 65 1 0
25 66 1 0
29 67 1 1
31 68 1 0
31 69 1 0
31 70 1 0
32 71 1 0
34 72 1 0
34 73 1 0
34 74 1 0
35 75 1 0
37 76 1 0
37 77 1 0
37 78 1 0
38 79 1 0
38 80 1 0
38 81 1 0
39 82 1 0
39 83 1 0
39 84 1 0
40 85 1 6
41 86 1 0
41 87 1 0
41 88 1 0
M END
3D SDF for NP0003773 (Antillatoxin B)
Mrv1652307012117483D
88 89 0 0 0 0 999 V2000
-1.5071 -4.1324 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0214 -2.9158 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3632 -2.7343 1.1930 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5482 -2.2221 2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2119 -2.7167 3.4834 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4949 -1.2469 2.9438 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8338 -1.0871 2.4913 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7079 -1.0251 3.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3424 -2.0923 1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4590 -3.2793 1.9853 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7316 -1.8679 0.2068 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6317 -2.8171 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2229 -0.7015 -0.5252 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2573 0.3627 -0.5923 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5399 0.0179 -1.2574 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3972 1.2426 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3411 2.1580 -2.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1323 3.2970 -2.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9919 3.5570 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0352 2.6211 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2471 1.4811 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6153 -1.0723 -1.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4291 -1.2696 -2.7899 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2479 -1.2363 -2.1114 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1831 -0.2799 -1.9529 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1764 0.4294 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6774 1.5984 -0.6904 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3252 -0.1605 0.4270 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5644 -0.4824 0.9400 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5816 0.5997 0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2558 1.9828 1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7016 0.3799 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7781 1.3200 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8858 2.7213 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8248 0.8095 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0234 1.6018 -1.2146 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7398 2.8077 -2.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9800 1.8307 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8006 0.6453 -2.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0189 -1.8261 0.5799 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2412 -2.2910 1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8412 -4.9739 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5163 -4.3560 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8635 -3.7489 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9814 -2.1672 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1611 -0.5276 3.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9093 -0.0373 2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6820 -1.4705 3.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7511 -0.0196 4.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2384 -1.7227 4.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8379 -2.5787 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5446 -2.9126 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1005 -3.8128 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3982 -0.2705 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8558 1.2944 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4982 0.7047 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1176 -0.7399 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4803 -0.3246 -2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6969 2.0503 -3.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0777 4.0182 -3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5967 4.4516 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7184 2.8419 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3302 0.7799 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9283 -2.1830 -2.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8297 -0.7815 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1359 0.4363 -2.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4148 -0.4903 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1012 2.0303 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6958 2.2274 2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4408 2.7514 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8011 -0.6725 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9615 3.0799 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3590 3.4590 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6266 2.8512 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7369 -0.2429 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6468 2.8736 -2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1850 3.7550 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1817 2.7179 -3.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5774 1.4735 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3226 2.8891 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9396 1.2497 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2613 0.5439 -3.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9039 -0.3083 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8059 1.0846 -2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3035 -1.8816 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6816 -1.4665 1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9414 -3.0522 2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9742 -2.8299 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
11 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
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
13 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 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
30 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
36 39 1 0 0 0 0
29 40 1 0 0 0 0
40 41 1 0 0 0 0
40 2 1 0 0 0 0
21 16 1 0 0 0 0
1 42 1 0 0 0 0
1 43 1 0 0 0 0
3 44 1 0 0 0 0
3 45 1 0 0 0 0
6 46 1 0 0 0 0
7 47 1 6 0 0 0
8 48 1 0 0 0 0
8 49 1 0 0 0 0
8 50 1 0 0 0 0
12 51 1 0 0 0 0
12 52 1 0 0 0 0
12 53 1 0 0 0 0
13 54 1 1 0 0 0
14 55 1 0 0 0 0
14 56 1 0 0 0 0
15 57 1 0 0 0 0
15 58 1 0 0 0 0
17 59 1 0 0 0 0
18 60 1 0 0 0 0
19 61 1 0 0 0 0
20 62 1 0 0 0 0
21 63 1 0 0 0 0
24 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
29 67 1 1 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 75 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
39 84 1 0 0 0 0
40 85 1 6 0 0 0
41 86 1 0 0 0 0
41 87 1 0 0 0 0
41 88 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003773
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]C([H])=C1C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)O[C@@]([H])(C(=C(/[H])\C(=C(/[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])[C@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C33H47N3O5/c1-21(19-33(6,7)8)17-23(3)30-24(4)22(2)18-28(37)35-25(5)32(40)36(9)27(31(39)34-20-29(38)41-30)16-15-26-13-11-10-12-14-26/h10-14,17,19,24-25,27,30H,2,15-16,18,20H2,1,3-9H3,(H,34,39)(H,35,37)/b21-19+,23-17+/t24-,25+,27+,30+/m1/s1
> <INCHI_KEY>
WBQWYSKGOKXFTF-OHAAWPAWSA-N
> <FORMULA>
C33H47N3O5
> <MOLECULAR_WEIGHT>
565.755
> <EXACT_MASS>
565.351571625
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
88
> <JCHEM_AVERAGE_POLARIZABILITY>
64.31678320650333
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6S,9S,14R,15R)-7,9,14-trimethyl-13-methylidene-6-(2-phenylethyl)-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone
> <ALOGPS_LOGP>
4.64
> <JCHEM_LOGP>
4.2679409323333335
> <ALOGPS_LOGS>
-5.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.748657746455674
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.151257682752336
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5267084538171054
> <JCHEM_POLAR_SURFACE_AREA>
104.81000000000002
> <JCHEM_REFRACTIVITY>
162.23550000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.78e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6S,9S,14R,15R)-7,9,14-trimethyl-13-methylidene-6-(2-phenylethyl)-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003773 (Antillatoxin B)
RDKit 3D
88 89 0 0 0 0 0 0 0 0999 V2000
-1.5071 -4.1324 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0214 -2.9158 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3632 -2.7343 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5482 -2.2221 2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2119 -2.7167 3.4834 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4949 -1.2469 2.9438 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8338 -1.0871 2.4913 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7079 -1.0251 3.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3424 -2.0923 1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4590 -3.2793 1.9853 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7316 -1.8679 0.2068 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6317 -2.8171 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2229 -0.7015 -0.5252 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2573 0.3627 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5399 0.0179 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3972 1.2426 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3411 2.1580 -2.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1323 3.2970 -2.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9919 3.5570 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0352 2.6211 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2471 1.4811 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6153 -1.0723 -1.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4291 -1.2696 -2.7899 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2479 -1.2363 -2.1114 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1831 -0.2799 -1.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1764 0.4294 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6774 1.5984 -0.6904 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3252 -0.1605 0.4270 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5644 -0.4824 0.9400 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5816 0.5997 0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2558 1.9828 1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7016 0.3799 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7781 1.3200 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8858 2.7213 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8248 0.8095 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0234 1.6018 -1.2146 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7398 2.8077 -2.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9800 1.8307 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8006 0.6453 -2.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0189 -1.8261 0.5799 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2412 -2.2910 1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8412 -4.9739 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5163 -4.3560 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8635 -3.7489 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9814 -2.1672 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1611 -0.5276 3.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9093 -0.0373 2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6820 -1.4705 3.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7511 -0.0196 4.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2384 -1.7227 4.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8379 -2.5787 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5446 -2.9126 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1005 -3.8128 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3982 -0.2705 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8558 1.2944 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4982 0.7047 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1176 -0.7399 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4803 -0.3246 -2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6969 2.0503 -3.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0777 4.0182 -3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5967 4.4516 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7184 2.8419 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3302 0.7799 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9283 -2.1830 -2.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8297 -0.7815 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1359 0.4363 -2.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4148 -0.4903 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1012 2.0303 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6958 2.2274 2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4408 2.7514 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8011 -0.6725 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9615 3.0799 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3590 3.4590 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6266 2.8512 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7369 -0.2429 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6468 2.8736 -2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1850 3.7550 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1817 2.7179 -3.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5774 1.4735 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3226 2.8891 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9396 1.2497 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2613 0.5439 -3.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9039 -0.3083 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8059 1.0846 -2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3035 -1.8816 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6816 -1.4665 1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9414 -3.0522 2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9742 -2.8299 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
13 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 2 0
32 33 1 0
33 34 1 0
33 35 2 0
36 35 1 1
36 37 1 0
36 38 1 0
36 39 1 0
29 40 1 0
40 41 1 0
40 2 1 0
21 16 1 0
1 42 1 0
1 43 1 0
3 44 1 0
3 45 1 0
6 46 1 0
7 47 1 6
8 48 1 0
8 49 1 0
8 50 1 0
12 51 1 0
12 52 1 0
12 53 1 0
13 54 1 1
14 55 1 0
14 56 1 0
15 57 1 0
15 58 1 0
17 59 1 0
18 60 1 0
19 61 1 0
20 62 1 0
21 63 1 0
24 64 1 0
25 65 1 0
25 66 1 0
29 67 1 1
31 68 1 0
31 69 1 0
31 70 1 0
32 71 1 0
34 72 1 0
34 73 1 0
34 74 1 0
35 75 1 0
37 76 1 0
37 77 1 0
37 78 1 0
38 79 1 0
38 80 1 0
38 81 1 0
39 82 1 0
39 83 1 0
39 84 1 0
40 85 1 6
41 86 1 0
41 87 1 0
41 88 1 0
M END
PDB for NP0003773 (Antillatoxin B)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 -1.507 -4.132 0.536 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.021 -2.916 0.778 0.00 0.00 C+0 HETATM 3 C UNK 0 0.363 -2.734 1.193 0.00 0.00 C+0 HETATM 4 C UNK 0 0.548 -2.222 2.586 0.00 0.00 C+0 HETATM 5 O UNK 0 -0.212 -2.717 3.483 0.00 0.00 O+0 HETATM 6 N UNK 0 1.495 -1.247 2.944 0.00 0.00 N+0 HETATM 7 C UNK 0 2.834 -1.087 2.491 0.00 0.00 C+0 HETATM 8 C UNK 0 3.708 -1.025 3.756 0.00 0.00 C+0 HETATM 9 C UNK 0 3.342 -2.092 1.567 0.00 0.00 C+0 HETATM 10 O UNK 0 3.459 -3.279 1.985 0.00 0.00 O+0 HETATM 11 N UNK 0 3.732 -1.868 0.207 0.00 0.00 N+0 HETATM 12 C UNK 0 4.632 -2.817 -0.435 0.00 0.00 C+0 HETATM 13 C UNK 0 3.223 -0.702 -0.525 0.00 0.00 C+0 HETATM 14 C UNK 0 4.257 0.363 -0.592 0.00 0.00 C+0 HETATM 15 C UNK 0 5.540 0.018 -1.257 0.00 0.00 C+0 HETATM 16 C UNK 0 6.397 1.243 -1.204 0.00 0.00 C+0 HETATM 17 C UNK 0 6.341 2.158 -2.229 0.00 0.00 C+0 HETATM 18 C UNK 0 7.132 3.297 -2.189 0.00 0.00 C+0 HETATM 19 C UNK 0 7.992 3.557 -1.144 0.00 0.00 C+0 HETATM 20 C UNK 0 8.035 2.621 -0.118 0.00 0.00 C+0 HETATM 21 C UNK 0 7.247 1.481 -0.152 0.00 0.00 C+0 HETATM 22 C UNK 0 2.615 -1.072 -1.819 0.00 0.00 C+0 HETATM 23 O UNK 0 3.429 -1.270 -2.790 0.00 0.00 O+0 HETATM 24 N UNK 0 1.248 -1.236 -2.111 0.00 0.00 N+0 HETATM 25 C UNK 0 0.183 -0.280 -1.953 0.00 0.00 C+0 HETATM 26 C UNK 0 0.176 0.429 -0.653 0.00 0.00 C+0 HETATM 27 O UNK 0 0.677 1.598 -0.690 0.00 0.00 O+0 HETATM 28 O UNK 0 -0.325 -0.161 0.427 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.564 -0.482 0.940 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.582 0.600 0.742 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.256 1.983 1.239 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.702 0.380 0.115 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.778 1.320 -0.150 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.886 2.721 0.245 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.825 0.810 -0.840 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.023 1.602 -1.215 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.740 2.808 -2.047 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.980 1.831 -0.073 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.801 0.645 -2.166 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.019 -1.826 0.580 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.241 -2.291 1.389 0.00 0.00 C+0 HETATM 42 H UNK 0 -0.841 -4.974 0.658 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.516 -4.356 0.226 0.00 0.00 H+0 HETATM 44 H UNK 0 0.864 -3.749 1.217 0.00 0.00 H+0 HETATM 45 H UNK 0 0.981 -2.167 0.472 0.00 0.00 H+0 HETATM 46 H UNK 0 1.161 -0.528 3.654 0.00 0.00 H+0 HETATM 47 H UNK 0 2.909 -0.037 2.080 0.00 0.00 H+0 HETATM 48 H UNK 0 4.682 -1.470 3.505 0.00 0.00 H+0 HETATM 49 H UNK 0 3.751 -0.020 4.171 0.00 0.00 H+0 HETATM 50 H UNK 0 3.238 -1.723 4.508 0.00 0.00 H+0 HETATM 51 H UNK 0 4.838 -2.579 -1.473 0.00 0.00 H+0 HETATM 52 H UNK 0 5.545 -2.913 0.167 0.00 0.00 H+0 HETATM 53 H UNK 0 4.101 -3.813 -0.456 0.00 0.00 H+0 HETATM 54 H UNK 0 2.398 -0.271 0.127 0.00 0.00 H+0 HETATM 55 H UNK 0 3.856 1.294 -1.084 0.00 0.00 H+0 HETATM 56 H UNK 0 4.498 0.705 0.448 0.00 0.00 H+0 HETATM 57 H UNK 0 6.118 -0.740 -0.647 0.00 0.00 H+0 HETATM 58 H UNK 0 5.480 -0.325 -2.291 0.00 0.00 H+0 HETATM 59 H UNK 0 5.697 2.050 -3.101 0.00 0.00 H+0 HETATM 60 H UNK 0 7.078 4.018 -3.012 0.00 0.00 H+0 HETATM 61 H UNK 0 8.597 4.452 -1.138 0.00 0.00 H+0 HETATM 62 H UNK 0 8.718 2.842 0.700 0.00 0.00 H+0 HETATM 63 H UNK 0 7.330 0.780 0.694 0.00 0.00 H+0 HETATM 64 H UNK 0 0.928 -2.183 -2.510 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.830 -0.782 -2.002 0.00 0.00 H+0 HETATM 66 H UNK 0 0.136 0.436 -2.814 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.415 -0.490 2.072 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.101 2.030 1.333 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.696 2.227 2.195 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.441 2.751 0.496 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.801 -0.673 -0.258 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.962 3.080 0.228 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.359 3.459 -0.354 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.627 2.851 1.311 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.737 -0.243 -1.112 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.647 2.874 -2.244 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.185 3.755 -1.671 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.182 2.718 -3.087 0.00 0.00 H+0 HETATM 79 H UNK 0 -7.577 1.474 0.917 0.00 0.00 H+0 HETATM 80 H UNK 0 -8.323 2.889 -0.038 0.00 0.00 H+0 HETATM 81 H UNK 0 -8.940 1.250 -0.171 0.00 0.00 H+0 HETATM 82 H UNK 0 -7.261 0.544 -3.120 0.00 0.00 H+0 HETATM 83 H UNK 0 -7.904 -0.308 -1.607 0.00 0.00 H+0 HETATM 84 H UNK 0 -8.806 1.085 -2.260 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.304 -1.882 -0.483 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.682 -1.466 1.983 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.941 -3.052 2.169 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.974 -2.830 0.754 0.00 0.00 H+0 CONECT 1 2 42 43 CONECT 2 1 3 40 CONECT 3 2 4 44 45 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 46 CONECT 7 6 8 9 47 CONECT 8 7 48 49 50 CONECT 9 7 10 11 CONECT 10 9 CONECT 11 9 12 13 CONECT 12 11 51 52 53 CONECT 13 11 14 22 54 CONECT 14 13 15 55 56 CONECT 15 14 16 57 58 CONECT 16 15 17 21 CONECT 17 16 18 59 CONECT 18 17 19 60 CONECT 19 18 20 61 CONECT 20 19 21 62 CONECT 21 20 16 63 CONECT 22 13 23 24 CONECT 23 22 CONECT 24 22 25 64 CONECT 25 24 26 65 66 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 30 40 67 CONECT 30 29 31 32 CONECT 31 30 68 69 70 CONECT 32 30 33 71 CONECT 33 32 34 35 CONECT 34 33 72 73 74 CONECT 35 33 36 75 CONECT 36 35 37 38 39 CONECT 37 36 76 77 78 CONECT 38 36 79 80 81 CONECT 39 36 82 83 84 CONECT 40 29 41 2 85 CONECT 41 40 86 87 88 CONECT 42 1 CONECT 43 1 CONECT 44 3 CONECT 45 3 CONECT 46 6 CONECT 47 7 CONECT 48 8 CONECT 49 8 CONECT 50 8 CONECT 51 12 CONECT 52 12 CONECT 53 12 CONECT 54 13 CONECT 55 14 CONECT 56 14 CONECT 57 15 CONECT 58 15 CONECT 59 17 CONECT 60 18 CONECT 61 19 CONECT 62 20 CONECT 63 21 CONECT 64 24 CONECT 65 25 CONECT 66 25 CONECT 67 29 CONECT 68 31 CONECT 69 31 CONECT 70 31 CONECT 71 32 CONECT 72 34 CONECT 73 34 CONECT 74 34 CONECT 75 35 CONECT 76 37 CONECT 77 37 CONECT 78 37 CONECT 79 38 CONECT 80 38 CONECT 81 38 CONECT 82 39 CONECT 83 39 CONECT 84 39 CONECT 85 40 CONECT 86 41 CONECT 87 41 CONECT 88 41 MASTER 0 0 0 0 0 0 0 0 88 0 178 0 END SMILES for NP0003773 (Antillatoxin B)[H]C([H])=C1C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)O[C@@]([H])(C(=C(/[H])\C(=C(/[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])[C@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H] INCHI for NP0003773 (Antillatoxin B)InChI=1S/C33H47N3O5/c1-21(19-33(6,7)8)17-23(3)30-24(4)22(2)18-28(37)35-25(5)32(40)36(9)27(31(39)34-20-29(38)41-30)16-15-26-13-11-10-12-14-26/h10-14,17,19,24-25,27,30H,2,15-16,18,20H2,1,3-9H3,(H,34,39)(H,35,37)/b21-19+,23-17+/t24-,25+,27+,30+/m1/s1 3D Structure for NP0003773 (Antillatoxin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C33H47N3O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 565.7550 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 565.35157 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (6S,9S,14R,15R)-7,9,14-trimethyl-13-methylidene-6-(2-phenylethyl)-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (6S,9S,14R,15R)-7,9,14-trimethyl-13-methylidene-6-(2-phenylethyl)-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1NC(=O)CC(=C)[C@@H](C)[C@@H](OC(=O)CNC(=O)[C@H](CCC2=CC=CC=C2)N(C)C1=O)C(\C)=C\C(\C)=C\C(C)(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C33H47N3O5/c1-21(19-33(6,7)8)17-23(3)30-24(4)22(2)18-28(37)35-25(5)32(40)36(9)27(31(39)34-20-29(38)41-30)16-15-26-13-11-10-12-14-26/h10-14,17,19,24-25,27,30H,2,15-16,18,20H2,1,3-9H3,(H,34,39)(H,35,37)/b21-19+,23-17+/t24-,25+,27+,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WBQWYSKGOKXFTF-OHAAWPAWSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA011297 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8160989 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 9985399 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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