Showing NP-Card for Halichoblelide A (NP0023995)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 16:18:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-19 16:18:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023995 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Halichoblelide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Halichoblelide A is found in Streptomyces hygroscopicus. Halichoblelide A was first documented in 2002 (Yamada, T., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023995 (Halichoblelide A)
Mrv1652306192118183D
159163 0 0 0 0 999 V2000
5.9577 -3.9662 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7123 -2.9467 1.1315 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7667 -1.4919 0.6232 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5188 -1.1127 -0.1837 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7628 -0.0155 -1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5365 -0.6451 0.7512 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1856 -0.3509 2.0030 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7965 0.9540 2.4295 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1925 1.2821 3.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7904 0.5340 4.4478 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7737 2.6970 4.0369 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5280 3.6956 3.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2338 2.8179 3.9585 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8187 2.8886 2.5905 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6580 4.0502 4.7203 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0116 4.0349 6.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1294 4.2969 4.4986 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0203 4.8446 3.1627 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0365 6.1822 2.9983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1676 7.0199 3.8770 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1245 6.5366 1.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0733 5.6518 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1394 5.9497 -0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0575 5.0975 -1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6185 3.6799 -1.7852 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6029 3.5147 -2.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5345 2.6308 -1.8050 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0835 1.1455 -1.9632 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8462 0.7128 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3018 0.1792 -2.0699 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.9135 -10.1088 -2.2756 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9194 -9.1356 -3.1880 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5731 -9.8272 -4.3982 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6305 -7.8063 -3.4865 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8236 -7.9920 -4.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7600 -6.8471 -4.1023 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9645 -4.1319 -0.9506 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2357 -4.9708 -0.6978 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3548 -4.7744 -1.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2090 -2.6130 -0.9795 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8426 -2.0855 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9624 -1.9230 -1.1134 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2364 2.7639 -0.5433 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5866 2.8242 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2864 2.6665 -1.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1512 3.1051 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4239 3.0942 1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9595 3.4450 3.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2675 3.4701 4.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8144 3.0599 4.5697 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7504 2.3070 5.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7067 -0.5147 1.7946 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3102 0.7311 1.4108 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5699 0.9814 2.0392 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6758 0.1771 1.3505 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0471 0.8337 1.5029 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0406 -0.1954 1.5844 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1046 1.6968 2.7641 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9213 0.8384 3.9003 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0128 2.7846 2.6830 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5684 3.3081 4.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8617 2.3739 1.9228 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1749 -3.9359 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9213 -3.7894 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9736 -4.9771 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7489 -3.1600 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4855 -3.0890 1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0922 -1.9730 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5535 -0.2996 -1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8469 0.1678 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0237 0.9397 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8064 -1.0997 2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1006 2.8356 5.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2730 3.5934 2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3187 4.7253 3.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6070 3.5362 3.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7891 1.9061 4.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2294 2.1467 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1566 4.9343 4.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4407 4.7887 6.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0691 4.2761 6.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8309 3.0612 6.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2266 5.0414 5.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4041 7.5663 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3810 4.6389 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5325 6.9391 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2068 5.4559 -2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1920 3.5669 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0830 3.4992 -3.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3286 4.3361 -2.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1768 2.5874 -2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1919 2.8956 -2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4675 1.0901 -2.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 0.6721 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2730 -0.2759 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6939 1.3934 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8773 0.2436 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7297 1.3294 -2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3622 -1.6673 -1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8172 -0.9632 -3.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6624 -1.1863 -4.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -2.5654 -3.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2376 -3.9702 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8922 -8.5387 -1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1279 -9.9279 -1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5801 -9.8086 -2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9105 -10.4921 -4.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9967 -7.3820 -2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5069 -8.3250 -5.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3427 -7.0380 -4.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2883 -4.3514 -0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9694 -6.0333 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6279 -4.7449 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0299 -5.0120 -2.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7319 -3.7479 -1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1939 -5.4352 -1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8595 -2.3329 -1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8848 -0.9905 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2417 -2.3597 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8600 -2.4602 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2107 3.3326 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3638 2.8565 1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0014 3.7629 3.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7985 3.8247 5.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5347 2.3472 3.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5475 1.5571 5.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8578 2.9879 6.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1920 1.7650 6.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1766 -0.9024 2.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4876 0.7376 3.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4651 0.0883 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6725 -0.8539 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2629 1.4438 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9032 0.2164 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0921 2.1542 2.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4707 0.0469 3.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4286 3.6280 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0193 2.5488 4.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8848 4.1543 3.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4240 3.6434 4.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
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55 57 1 0 0 0 0
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53 51 1 0 0 0 0
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51 52 1 0 0 0 0
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34 35 1 6 0 0 0
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41 43 1 0 0 0 0
43 44 1 0 0 0 0
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41 42 1 0 0 0 0
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28 29 1 0 0 0 0
48 49 1 0 0 0 0
47 39 1 0 0 0 0
15 16 1 0 0 0 0
71 72 1 0 0 0 0
11 12 1 0 0 0 0
39 38 1 0 0 0 0
11 9 1 0 0 0 0
9 10 2 0 0 0 0
37 38 1 0 0 0 0
9 8 1 0 0 0 0
7 8 1 0 0 0 0
37 36 1 0 0 0 0
3 2 1 0 0 0 0
49 50 1 0 0 0 0
2 1 1 0 0 0 0
56 55 2 0 0 0 0
65 64 1 0 0 0 0
49131 1 0 0 0 0
49132 1 0 0 0 0
50133 1 0 0 0 0
50134 1 0 0 0 0
50135 1 0 0 0 0
65149 1 1 0 0 0
66150 1 0 0 0 0
66151 1 0 0 0 0
67152 1 6 0 0 0
69154 1 1 0 0 0
71156 1 6 0 0 0
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4 80 1 6 0 0 0
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1 76 1 0 0 0 0
M END
3D MOL for NP0023995 (Halichoblelide A)
RDKit 3D
159163 0 0 0 0 0 0 0 0999 V2000
5.9577 -3.9662 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7123 -2.9467 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7667 -1.4919 0.6232 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5188 -1.1127 -0.1837 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7628 -0.0155 -1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5365 -0.6451 0.7512 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1856 -0.3509 2.0030 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7965 0.9540 2.4295 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1925 1.2821 3.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7904 0.5340 4.4478 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7737 2.6970 4.0369 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5280 3.6956 3.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2338 2.8179 3.9585 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8187 2.8886 2.5905 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6580 4.0502 4.7203 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0116 4.0349 6.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1294 4.2969 4.4986 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0203 4.8446 3.1627 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0365 6.1822 2.9983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1676 7.0199 3.8770 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1245 6.5366 1.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0733 5.6518 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1394 5.9497 -0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0575 5.0975 -1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.3102 0.7311 1.4108 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.2294 2.1467 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.4240 3.6434 4.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
65 66 1 0
55 57 1 0
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36 34 1 0
34 53 1 0
53 51 1 0
51 48 1 0
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34 32 1 0
66 67 1 0
32 30 1 0
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67 69 1 0
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1 74 1 0
1 75 1 0
1 76 1 0
M END
3D SDF for NP0023995 (Halichoblelide A)
Mrv1652306192118183D
159163 0 0 0 0 999 V2000
5.9577 -3.9662 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7123 -2.9467 1.1315 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7667 -1.4919 0.6232 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5188 -1.1127 -0.1837 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7628 -0.0155 -1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5365 -0.6451 0.7512 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1856 -0.3509 2.0030 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7965 0.9540 2.4295 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1925 1.2821 3.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7904 0.5340 4.4478 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7737 2.6970 4.0369 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5280 3.6956 3.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2338 2.8179 3.9585 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8187 2.8886 2.5905 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6580 4.0502 4.7203 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0116 4.0349 6.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1294 4.2969 4.4986 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0203 4.8446 3.1627 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0365 6.1822 2.9983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1676 7.0199 3.8770 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1245 6.5366 1.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0733 5.6518 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0575 5.0975 -1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6185 3.6799 -1.7852 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6029 3.5147 -2.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.7067 -0.5147 1.7946 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3102 0.7311 1.4108 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5699 0.9814 2.0392 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6758 0.1771 1.3505 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0471 0.8337 1.5029 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0406 -0.1954 1.5844 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1046 1.6968 2.7641 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9213 0.8384 3.9003 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0128 2.7846 2.6830 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5684 3.3081 4.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8617 2.3739 1.9228 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1749 -3.9359 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8469 0.1678 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8064 -1.0997 2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1006 2.8356 5.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2730 3.5934 2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3187 4.7253 3.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6070 3.5362 3.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7891 1.9061 4.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2294 2.1467 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1566 4.9343 4.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4407 4.7887 6.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0691 4.2761 6.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8309 3.0612 6.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3810 4.6389 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2068 5.4559 -2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1920 3.5669 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0830 3.4992 -3.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3286 4.3361 -2.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1768 2.5874 -2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1919 2.8956 -2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4675 1.0901 -2.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 0.6721 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2730 -0.2759 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6939 1.3934 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.1766 -0.9024 2.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4876 0.7376 3.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.6725 -0.8539 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2629 1.4438 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9032 0.2164 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0921 2.1542 2.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4707 0.0469 3.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4286 3.6280 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0193 2.5488 4.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8848 4.1543 3.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4240 3.6434 4.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
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27104 1 6 0 0 0
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63 64 1 0 0 0 0
19 20 2 0 0 0 0
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27 54 1 0 0 0 0
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71 73 1 0 0 0 0
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41 42 1 0 0 0 0
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28 29 1 0 0 0 0
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37 36 1 0 0 0 0
3 2 1 0 0 0 0
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2 1 1 0 0 0 0
56 55 2 0 0 0 0
65 64 1 0 0 0 0
49131 1 0 0 0 0
49132 1 0 0 0 0
50133 1 0 0 0 0
50134 1 0 0 0 0
50135 1 0 0 0 0
65149 1 1 0 0 0
66150 1 0 0 0 0
66151 1 0 0 0 0
67152 1 6 0 0 0
69154 1 1 0 0 0
71156 1 6 0 0 0
7 84 1 1 0 0 0
4 80 1 6 0 0 0
3 79 1 6 0 0 0
63148 1 1 0 0 0
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5 82 1 0 0 0 0
5 83 1 0 0 0 0
68153 1 0 0 0 0
70155 1 0 0 0 0
72157 1 0 0 0 0
72158 1 0 0 0 0
72159 1 0 0 0 0
57140 1 0 0 0 0
58141 1 0 0 0 0
59142 1 0 0 0 0
60143 1 0 0 0 0
61144 1 6 0 0 0
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13 89 1 1 0 0 0
11 85 1 1 0 0 0
40120 1 0 0 0 0
40121 1 0 0 0 0
41122 1 1 0 0 0
43124 1 1 0 0 0
45126 1 1 0 0 0
39119 1 6 0 0 0
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51136 1 6 0 0 0
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32111 1 1 0 0 0
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29106 1 0 0 0 0
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1 76 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023995
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])([C@@]([H])(C(=O)O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C1([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C([H])=C(/[H])\C(\[H])=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)\C([H])=C(/[H])\C(\[H])=C([H])/[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H86O19/c1-13-36-33(10)73-54(64,25-40(36)68-43-23-38(55)47(61)34(11)65-43)31(8)46(60)29(6)50-27(4)20-16-18-21-41(57)69-49(26(3)19-15-17-22-42(58)70-50)28(5)45(59)30(7)52(63)72-53-51(37(14-2)32(9)67-53)71-44-24-39(56)48(62)35(12)66-44/h15-22,26-40,43-51,53,55-56,59-62,64H,13-14,23-25H2,1-12H3/b19-15-,20-16-,21-18+,22-17+/t26-,27-,28-,29-,30-,31-,32-,33+,34-,35-,36+,37-,38-,39-,40+,43-,44-,45+,46+,47+,48+,49-,50-,51+,53+,54+/m0/s1
> <INCHI_KEY>
WHGMZPUQBXTMDL-PXXPSFANSA-N
> <FORMULA>
C54H86O19
> <MOLECULAR_WEIGHT>
1039.263
> <EXACT_MASS>
1038.576330549
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
159
> <JCHEM_AVERAGE_POLARIZABILITY>
112.12246419472069
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S,5S)-3-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-5-methyloxolan-2-yl (2S,3R,4S)-4-[(2S,3S,4Z,6E,10S,11S,12Z,14E)-10-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-hydroxy-2-methylpentanoate
> <ALOGPS_LOGP>
3.53
> <JCHEM_LOGP>
6.343564984000005
> <ALOGPS_LOGS>
-4.99
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.85089839207432
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.659901399495851
> <JCHEM_PKA_STRONGEST_BASIC>
-3.034777748935583
> <JCHEM_POLAR_SURFACE_AREA>
275.88999999999993
> <JCHEM_REFRACTIVITY>
266.3387000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.07e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S)-3-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-5-methyloxolan-2-yl (2S,3R,4S)-4-[(2S,3S,4Z,6E,10S,11S,12Z,14E)-10-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-hydroxy-2-methylpentanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023995 (Halichoblelide A)
RDKit 3D
159163 0 0 0 0 0 0 0 0999 V2000
5.9577 -3.9662 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7123 -2.9467 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7667 -1.4919 0.6232 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5188 -1.1127 -0.1837 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7628 -0.0155 -1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5365 -0.6451 0.7512 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1856 -0.3509 2.0030 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7965 0.9540 2.4295 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1925 1.2821 3.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7904 0.5340 4.4478 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7737 2.6970 4.0369 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5280 3.6956 3.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2338 2.8179 3.9585 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8187 2.8886 2.5905 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6580 4.0502 4.7203 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0116 4.0349 6.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1294 4.2969 4.4986 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0203 4.8446 3.1627 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0365 6.1822 2.9983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1676 7.0199 3.8770 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1245 6.5366 1.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0733 5.6518 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1394 5.9497 -0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0575 5.0975 -1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6185 3.6799 -1.7852 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6029 3.5147 -2.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8462 0.7128 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3018 0.1792 -2.0699 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.2625 -2.1943 -2.3290 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.5731 -9.8272 -4.3982 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8236 -7.9920 -4.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9645 -4.1319 -0.9506 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.3548 -4.7744 -1.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4239 3.0942 1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9595 3.4450 3.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2675 3.4701 4.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8144 3.0599 4.5697 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7504 2.3070 5.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7067 -0.5147 1.7946 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3102 0.7311 1.4108 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5699 0.9814 2.0392 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6758 0.1771 1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0471 0.8337 1.5029 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0406 -0.1954 1.5844 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1046 1.6968 2.7641 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9213 0.8384 3.9003 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0128 2.7846 2.6830 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5684 3.3081 4.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8617 2.3739 1.9228 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1749 -3.9359 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9213 -3.7894 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9736 -4.9771 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7489 -3.1600 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4855 -3.0890 1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6709 -1.3657 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0922 -1.9730 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5535 -0.2996 -1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8469 0.1678 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0237 0.9397 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8064 -1.0997 2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1006 2.8356 5.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2730 3.5934 2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3187 4.7253 3.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6070 3.5362 3.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7891 1.9061 4.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2294 2.1467 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1566 4.9343 4.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4407 4.7887 6.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0691 4.2761 6.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8309 3.0612 6.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2266 5.0414 5.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4041 7.5663 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3810 4.6389 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5325 6.9391 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2068 5.4559 -2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1920 3.5669 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0830 3.4992 -3.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3286 4.3361 -2.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1768 2.5874 -2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1919 2.8956 -2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4675 1.0901 -2.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 0.6721 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2730 -0.2759 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6939 1.3934 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8773 0.2436 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7297 1.3294 -2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8172 -0.9632 -3.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1553 -2.5654 -3.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3427 -7.0380 -4.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1920 1.7650 6.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1766 -0.9024 2.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4876 0.7376 3.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4651 0.0883 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.2629 1.4438 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9032 0.2164 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0921 2.1542 2.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4707 0.0469 3.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4286 3.6280 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0193 2.5488 4.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8848 4.1543 3.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4240 3.6434 4.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
65 66 1 0
55 57 1 0
65 73 1 0
37 48 1 0
36 34 1 0
34 53 1 0
53 51 1 0
51 48 1 0
57 58 2 0
34 32 1 0
66 67 1 0
32 30 1 0
58 59 1 0
30 28 1 0
4 3 1 0
28 27 1 0
59 60 2 0
27 25 1 0
3 63 1 0
25 24 1 0
60 61 1 0
24 23 2 0
63 7 1 0
23 22 1 0
61 17 1 0
22 21 2 0
6 4 1 0
21 19 1 0
17 15 1 0
51 52 1 0
67 69 1 0
34 35 1 6
15 13 1 0
32 33 1 0
4 5 1 0
30 31 1 0
13 11 1 0
27104 1 6
40 41 1 0
25 26 1 0
63 64 1 0
19 20 2 0
69 71 1 0
19 18 1 0
18 17 1 0
67 68 1 0
27 54 1 0
54 55 1 0
71 73 1 0
61 62 1 0
69 70 1 0
17 95 1 1
7 6 1 0
13 14 1 0
40 39 1 0
45 46 1 0
41 43 1 0
43 44 1 0
43 45 1 0
41 42 1 0
45 47 1 0
28 29 1 0
48 49 1 0
47 39 1 0
15 16 1 0
71 72 1 0
11 12 1 0
39 38 1 0
11 9 1 0
9 10 2 0
37 38 1 0
9 8 1 0
7 8 1 0
37 36 1 0
3 2 1 0
49 50 1 0
2 1 1 0
56 55 2 0
65 64 1 0
49131 1 0
49132 1 0
50133 1 0
50134 1 0
50135 1 0
65149 1 1
66150 1 0
66151 1 0
67152 1 6
69154 1 1
71156 1 6
7 84 1 1
4 80 1 6
3 79 1 6
63148 1 1
5 81 1 0
5 82 1 0
5 83 1 0
68153 1 0
70155 1 0
72157 1 0
72158 1 0
72159 1 0
57140 1 0
58141 1 0
59142 1 0
60143 1 0
61144 1 6
15 91 1 6
13 89 1 1
11 85 1 1
40120 1 0
40121 1 0
41122 1 1
43124 1 1
45126 1 1
39119 1 6
37118 1 6
36116 1 0
36117 1 0
51136 1 6
48130 1 1
32111 1 1
30109 1 1
28105 1 6
25100 1 1
24 99 1 0
23 98 1 0
22 97 1 0
21 96 1 0
52137 1 0
52138 1 0
52139 1 0
35115 1 0
33112 1 0
33113 1 0
33114 1 0
31110 1 0
26101 1 0
26102 1 0
26103 1 0
62145 1 0
62146 1 0
62147 1 0
14 90 1 0
46127 1 0
46128 1 0
46129 1 0
44125 1 0
42123 1 0
29106 1 0
29107 1 0
29108 1 0
16 92 1 0
16 93 1 0
16 94 1 0
12 86 1 0
12 87 1 0
12 88 1 0
2 77 1 0
2 78 1 0
1 74 1 0
1 75 1 0
1 76 1 0
M END
PDB for NP0023995 (Halichoblelide A)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 5.958 -3.966 0.027 0.00 0.00 C+0 HETATM 2 C UNK 0 5.712 -2.947 1.131 0.00 0.00 C+0 HETATM 3 C UNK 0 5.767 -1.492 0.623 0.00 0.00 C+0 HETATM 4 C UNK 0 4.519 -1.113 -0.184 0.00 0.00 C+0 HETATM 5 C UNK 0 4.763 -0.016 -1.216 0.00 0.00 C+0 HETATM 6 O UNK 0 3.537 -0.645 0.751 0.00 0.00 O+0 HETATM 7 C UNK 0 4.186 -0.351 2.003 0.00 0.00 C+0 HETATM 8 O UNK 0 3.797 0.954 2.430 0.00 0.00 O+0 HETATM 9 C UNK 0 4.192 1.282 3.685 0.00 0.00 C+0 HETATM 10 O UNK 0 4.790 0.534 4.448 0.00 0.00 O+0 HETATM 11 C UNK 0 3.774 2.697 4.037 0.00 0.00 C+0 HETATM 12 C UNK 0 4.528 3.696 3.163 0.00 0.00 C+0 HETATM 13 C UNK 0 2.234 2.818 3.958 0.00 0.00 C+0 HETATM 14 O UNK 0 1.819 2.889 2.591 0.00 0.00 O+0 HETATM 15 C UNK 0 1.658 4.050 4.720 0.00 0.00 C+0 HETATM 16 C UNK 0 2.012 4.035 6.213 0.00 0.00 C+0 HETATM 17 C UNK 0 0.129 4.297 4.499 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.020 4.845 3.163 0.00 0.00 O+0 HETATM 19 C UNK 0 0.037 6.182 2.998 0.00 0.00 C+0 HETATM 20 O UNK 0 0.168 7.020 3.877 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.125 6.537 1.570 0.00 0.00 C+0 HETATM 22 C UNK 0 0.073 5.652 0.581 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.139 5.950 -0.817 0.00 0.00 C+0 HETATM 24 C UNK 0 0.058 5.098 -1.837 0.00 0.00 C+0 HETATM 25 C UNK 0 0.619 3.680 -1.785 0.00 0.00 C+0 HETATM 26 C UNK 0 1.603 3.515 -2.949 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.535 2.631 -1.805 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.084 1.145 -1.963 0.00 0.00 C+0 HETATM 29 C UNK 0 0.846 0.713 -0.821 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.302 0.179 -2.070 0.00 0.00 C+0 HETATM 31 O UNK 0 -2.160 0.615 -3.136 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.960 -1.325 -2.313 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.124 -1.518 -3.589 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.263 -2.194 -2.329 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.072 -1.862 -3.450 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.949 -3.694 -2.394 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.215 -4.549 -2.236 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.851 -5.937 -2.114 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.574 -6.571 -3.365 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.773 -7.840 -3.098 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.638 -8.875 -2.391 0.00 0.00 C+0 HETATM 42 O UNK 0 -1.914 -10.109 -2.276 0.00 0.00 O+0 HETATM 43 C UNK 0 -3.919 -9.136 -3.188 0.00 0.00 C+0 HETATM 44 O UNK 0 -3.573 -9.827 -4.398 0.00 0.00 O+0 HETATM 45 C UNK 0 -4.630 -7.806 -3.486 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.824 -7.992 -4.417 0.00 0.00 C+0 HETATM 47 O UNK 0 -3.760 -6.847 -4.102 0.00 0.00 O+0 HETATM 48 C UNK 0 -3.965 -4.132 -0.951 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.236 -4.971 -0.698 0.00 0.00 C+0 HETATM 50 C UNK 0 -6.355 -4.774 -1.711 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.209 -2.613 -0.980 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.843 -2.086 0.305 0.00 0.00 C+0 HETATM 53 O UNK 0 -2.962 -1.923 -1.113 0.00 0.00 O+0 HETATM 54 O UNK 0 -1.236 2.764 -0.543 0.00 0.00 O+0 HETATM 55 C UNK 0 -2.587 2.824 -0.574 0.00 0.00 C+0 HETATM 56 O UNK 0 -3.286 2.667 -1.565 0.00 0.00 O+0 HETATM 57 C UNK 0 -3.151 3.105 0.763 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.424 3.094 1.890 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.959 3.445 3.187 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.268 3.470 4.340 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.814 3.060 4.570 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.750 2.307 5.901 0.00 0.00 C+0 HETATM 63 C UNK 0 5.707 -0.515 1.795 0.00 0.00 C+0 HETATM 64 O UNK 0 6.310 0.731 1.411 0.00 0.00 O+0 HETATM 65 C UNK 0 7.570 0.981 2.039 0.00 0.00 C+0 HETATM 66 C UNK 0 8.676 0.177 1.351 0.00 0.00 C+0 HETATM 67 C UNK 0 10.047 0.834 1.503 0.00 0.00 C+0 HETATM 68 O UNK 0 11.041 -0.195 1.584 0.00 0.00 O+0 HETATM 69 C UNK 0 10.105 1.697 2.764 0.00 0.00 C+0 HETATM 70 O UNK 0 9.921 0.838 3.900 0.00 0.00 O+0 HETATM 71 C UNK 0 9.013 2.785 2.683 0.00 0.00 C+0 HETATM 72 C UNK 0 8.568 3.308 4.044 0.00 0.00 C+0 HETATM 73 O UNK 0 7.862 2.374 1.923 0.00 0.00 O+0 HETATM 74 H UNK 0 5.175 -3.936 -0.736 0.00 0.00 H+0 HETATM 75 H UNK 0 6.921 -3.789 -0.462 0.00 0.00 H+0 HETATM 76 H UNK 0 5.974 -4.977 0.447 0.00 0.00 H+0 HETATM 77 H UNK 0 4.749 -3.160 1.609 0.00 0.00 H+0 HETATM 78 H UNK 0 6.486 -3.089 1.897 0.00 0.00 H+0 HETATM 79 H UNK 0 6.671 -1.366 0.019 0.00 0.00 H+0 HETATM 80 H UNK 0 4.092 -1.973 -0.708 0.00 0.00 H+0 HETATM 81 H UNK 0 5.553 -0.300 -1.916 0.00 0.00 H+0 HETATM 82 H UNK 0 3.847 0.168 -1.788 0.00 0.00 H+0 HETATM 83 H UNK 0 5.024 0.940 -0.751 0.00 0.00 H+0 HETATM 84 H UNK 0 3.806 -1.100 2.710 0.00 0.00 H+0 HETATM 85 H UNK 0 4.101 2.836 5.073 0.00 0.00 H+0 HETATM 86 H UNK 0 4.273 3.593 2.103 0.00 0.00 H+0 HETATM 87 H UNK 0 4.319 4.725 3.467 0.00 0.00 H+0 HETATM 88 H UNK 0 5.607 3.536 3.248 0.00 0.00 H+0 HETATM 89 H UNK 0 1.789 1.906 4.372 0.00 0.00 H+0 HETATM 90 H UNK 0 2.229 2.147 2.104 0.00 0.00 H+0 HETATM 91 H UNK 0 2.157 4.934 4.300 0.00 0.00 H+0 HETATM 92 H UNK 0 1.441 4.789 6.765 0.00 0.00 H+0 HETATM 93 H UNK 0 3.069 4.276 6.363 0.00 0.00 H+0 HETATM 94 H UNK 0 1.831 3.061 6.674 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.227 5.041 5.224 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.404 7.566 1.386 0.00 0.00 H+0 HETATM 97 H UNK 0 0.381 4.639 0.831 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.533 6.939 -1.049 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.207 5.456 -2.833 0.00 0.00 H+0 HETATM 100 H UNK 0 1.192 3.567 -0.859 0.00 0.00 H+0 HETATM 101 H UNK 0 1.083 3.499 -3.913 0.00 0.00 H+0 HETATM 102 H UNK 0 2.329 4.336 -2.970 0.00 0.00 H+0 HETATM 103 H UNK 0 2.177 2.587 -2.857 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.192 2.896 -2.643 0.00 0.00 H+0 HETATM 105 H UNK 0 0.468 1.090 -2.908 0.00 0.00 H+0 HETATM 106 H UNK 0 0.314 0.672 0.135 0.00 0.00 H+0 HETATM 107 H UNK 0 1.273 -0.276 -1.012 0.00 0.00 H+0 HETATM 108 H UNK 0 1.694 1.393 -0.704 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.877 0.244 -1.140 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.730 1.329 -2.768 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.362 -1.667 -1.459 0.00 0.00 H+0 HETATM 112 H UNK 0 0.817 -0.963 -3.536 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.662 -1.186 -4.482 0.00 0.00 H+0 HETATM 114 H UNK 0 0.155 -2.565 -3.731 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.945 -0.899 -3.588 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.238 -3.970 -1.605 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.475 -3.943 -3.348 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.868 -4.415 -3.106 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.954 -5.917 -3.986 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.891 -7.621 -2.484 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.404 -8.257 -4.043 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.892 -8.539 -1.379 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.128 -9.928 -1.729 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.580 -9.809 -2.630 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.910 -10.492 -4.121 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.997 -7.382 -2.546 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.536 -8.716 -4.011 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.507 -8.325 -5.411 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.343 -7.038 -4.561 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.288 -4.351 -0.110 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.969 -6.033 -0.666 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.628 -4.745 0.301 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.030 -5.012 -2.727 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.732 -3.748 -1.700 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.194 -5.435 -1.469 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.859 -2.333 -1.816 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.885 -0.991 0.286 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.242 -2.360 1.180 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.860 -2.460 0.445 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.211 3.333 0.763 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.364 2.857 1.841 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.001 3.763 3.214 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.799 3.825 5.224 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.535 2.347 3.786 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.548 1.557 5.970 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.858 2.988 6.753 0.00 0.00 H+0 HETATM 147 H UNK 0 0.192 1.765 6.009 0.00 0.00 H+0 HETATM 148 H UNK 0 6.177 -0.902 2.705 0.00 0.00 H+0 HETATM 149 H UNK 0 7.488 0.738 3.105 0.00 0.00 H+0 HETATM 150 H UNK 0 8.465 0.088 0.277 0.00 0.00 H+0 HETATM 151 H UNK 0 8.672 -0.854 1.726 0.00 0.00 H+0 HETATM 152 H UNK 0 10.263 1.444 0.617 0.00 0.00 H+0 HETATM 153 H UNK 0 11.903 0.216 1.395 0.00 0.00 H+0 HETATM 154 H UNK 0 11.092 2.154 2.890 0.00 0.00 H+0 HETATM 155 H UNK 0 10.471 0.047 3.728 0.00 0.00 H+0 HETATM 156 H UNK 0 9.429 3.628 2.118 0.00 0.00 H+0 HETATM 157 H UNK 0 8.019 2.549 4.610 0.00 0.00 H+0 HETATM 158 H UNK 0 7.885 4.154 3.917 0.00 0.00 H+0 HETATM 159 H UNK 0 9.424 3.643 4.638 0.00 0.00 H+0 CONECT 1 2 74 75 76 CONECT 2 3 1 77 78 CONECT 3 4 63 2 79 CONECT 4 3 6 5 80 CONECT 5 4 81 82 83 CONECT 6 4 7 CONECT 7 63 6 8 84 CONECT 8 9 7 CONECT 9 11 10 8 CONECT 10 9 CONECT 11 13 12 9 85 CONECT 12 11 86 87 88 CONECT 13 15 11 14 89 CONECT 14 13 90 CONECT 15 17 13 16 91 CONECT 16 15 92 93 94 CONECT 17 61 15 18 95 CONECT 18 19 17 CONECT 19 21 20 18 CONECT 20 19 CONECT 21 22 19 96 CONECT 22 23 21 97 CONECT 23 24 22 98 CONECT 24 25 23 99 CONECT 25 27 24 26 100 CONECT 26 25 101 102 103 CONECT 27 28 25 104 54 CONECT 28 30 27 29 105 CONECT 29 28 106 107 108 CONECT 30 32 28 31 109 CONECT 31 30 110 CONECT 32 34 30 33 111 CONECT 33 32 112 113 114 CONECT 34 36 53 32 35 CONECT 35 34 115 CONECT 36 34 37 116 117 CONECT 37 48 38 36 118 CONECT 38 39 37 CONECT 39 40 47 38 119 CONECT 40 41 39 120 121 CONECT 41 40 43 42 122 CONECT 42 41 123 CONECT 43 41 44 45 124 CONECT 44 43 125 CONECT 45 46 43 47 126 CONECT 46 45 127 128 129 CONECT 47 45 39 CONECT 48 37 51 49 130 CONECT 49 48 50 131 132 CONECT 50 49 133 134 135 CONECT 51 53 48 52 136 CONECT 52 51 137 138 139 CONECT 53 34 51 CONECT 54 27 55 CONECT 55 57 54 56 CONECT 56 55 CONECT 57 55 58 140 CONECT 58 57 59 141 CONECT 59 58 60 142 CONECT 60 59 61 143 CONECT 61 60 17 62 144 CONECT 62 61 145 146 147 CONECT 63 3 7 64 148 CONECT 64 63 65 CONECT 65 66 73 64 149 CONECT 66 65 67 150 151 CONECT 67 66 69 68 152 CONECT 68 67 153 CONECT 69 67 71 70 154 CONECT 70 69 155 CONECT 71 69 73 72 156 CONECT 72 71 157 158 159 CONECT 73 65 71 CONECT 74 1 CONECT 75 1 CONECT 76 1 CONECT 77 2 CONECT 78 2 CONECT 79 3 CONECT 80 4 CONECT 81 5 CONECT 82 5 CONECT 83 5 CONECT 84 7 CONECT 85 11 CONECT 86 12 CONECT 87 12 CONECT 88 12 CONECT 89 13 CONECT 90 14 CONECT 91 15 CONECT 92 16 CONECT 93 16 CONECT 94 16 CONECT 95 17 CONECT 96 21 CONECT 97 22 CONECT 98 23 CONECT 99 24 CONECT 100 25 CONECT 101 26 CONECT 102 26 CONECT 103 26 CONECT 104 27 CONECT 105 28 CONECT 106 29 CONECT 107 29 CONECT 108 29 CONECT 109 30 CONECT 110 31 CONECT 111 32 CONECT 112 33 CONECT 113 33 CONECT 114 33 CONECT 115 35 CONECT 116 36 CONECT 117 36 CONECT 118 37 CONECT 119 39 CONECT 120 40 CONECT 121 40 CONECT 122 41 CONECT 123 42 CONECT 124 43 CONECT 125 44 CONECT 126 45 CONECT 127 46 CONECT 128 46 CONECT 129 46 CONECT 130 48 CONECT 131 49 CONECT 132 49 CONECT 133 50 CONECT 134 50 CONECT 135 50 CONECT 136 51 CONECT 137 52 CONECT 138 52 CONECT 139 52 CONECT 140 57 CONECT 141 58 CONECT 142 59 CONECT 143 60 CONECT 144 61 CONECT 145 62 CONECT 146 62 CONECT 147 62 CONECT 148 63 CONECT 149 65 CONECT 150 66 CONECT 151 66 CONECT 152 67 CONECT 153 68 CONECT 154 69 CONECT 155 70 CONECT 156 71 CONECT 157 72 CONECT 158 72 CONECT 159 72 MASTER 0 0 0 0 0 0 0 0 159 0 326 0 END SMILES for NP0023995 (Halichoblelide A)[H]O[C@@]([H])([C@@]([H])(C(=O)O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C1([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C([H])=C(/[H])\C(\[H])=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)\C([H])=C(/[H])\C(\[H])=C([H])/[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H])C1([H])[H] INCHI for NP0023995 (Halichoblelide A)InChI=1S/C54H86O19/c1-13-36-33(10)73-54(64,25-40(36)68-43-23-38(55)47(61)34(11)65-43)31(8)46(60)29(6)50-27(4)20-16-18-21-41(57)69-49(26(3)19-15-17-22-42(58)70-50)28(5)45(59)30(7)52(63)72-53-51(37(14-2)32(9)67-53)71-44-24-39(56)48(62)35(12)66-44/h15-22,26-40,43-51,53,55-56,59-62,64H,13-14,23-25H2,1-12H3/b19-15-,20-16-,21-18+,22-17+/t26-,27-,28-,29-,30-,31-,32-,33+,34-,35-,36+,37-,38-,39-,40+,43-,44-,45+,46+,47+,48+,49-,50-,51+,53+,54+/m0/s1 3D Structure for NP0023995 (Halichoblelide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H86O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1039.2630 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1038.57633 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4S,5S)-3-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-5-methyloxolan-2-yl (2S,3R,4S)-4-[(2S,3S,4Z,6E,10S,11S,12Z,14E)-10-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-hydroxy-2-methylpentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4S,5S)-3-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-5-methyloxolan-2-yl (2S,3R,4S)-4-[(2S,3S,4Z,6E,10S,11S,12Z,14E)-10-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-hydroxy-2-methylpentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@@]([H])([C@@]([H])(C(=O)O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C1([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C([H])=C(/[H])\C(\[H])=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)\C([H])=C(/[H])\C(\[H])=C([H])/[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H])C1([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H86O19/c1-13-36-33(10)73-54(64,25-40(36)68-43-23-38(55)47(61)34(11)65-43)31(8)46(60)29(6)50-27(4)20-16-18-21-41(57)69-49(26(3)19-15-17-22-42(58)70-50)28(5)45(59)30(7)52(63)72-53-51(37(14-2)32(9)67-53)71-44-24-39(56)48(62)35(12)66-44/h15-22,26-40,43-51,53,55-56,59-62,64H,13-14,23-25H2,1-12H3/b19-15-,20-16-,21-18+,22-17+/t26-,27-,28-,29-,30-,31-,32-,33+,34-,35-,36+,37-,38-,39-,40+,43-,44-,45+,46+,47+,48+,49-,50-,51+,53+,54+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WHGMZPUQBXTMDL-PXXPSFANSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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