Showing NP-Card for Thalassospiramide F (NP0011377)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:05:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:08:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011377 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Thalassospiramide F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Thalassospiramide F is found in Thalassospira sp. CNJ-328. It was first documented in 2013 (PMID: 23270364). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011377 (Thalassospiramide F)
Mrv1652307012121543D
194196 0 0 0 0 999 V2000
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M END
3D MOL for NP0011377 (Thalassospiramide F)
RDKit 3D
194196 0 0 0 0 0 0 0 0999 V2000
-20.1355 -4.6225 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.6641 -4.4193 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
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-17.1577 -1.0831 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4652 -0.3968 -1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0011377 (Thalassospiramide F)
Mrv1652307012121543D
194196 0 0 0 0 999 V2000
-20.1355 -4.6225 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.7617 -0.2649 0.3596 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9166 0.7342 1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6696 0.7096 2.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5388 -0.3570 2.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1977 -1.1597 3.7859 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8173 -0.6912 2.2501 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6370 0.2564 1.5758 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3840 1.0460 2.6780 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2878 2.0939 2.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1976 0.1316 3.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5973 -0.2725 0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7825 -0.5009 1.1362 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4988 -0.5890 -0.7426 N 0 0 0 0 0 0 0 0 0 0 0 0
16.2892 0.2046 -1.7155 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7053 -1.6516 -1.3391 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4651 -2.5856 -2.2211 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5820 -3.3367 -1.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3823 -4.5811 -1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4525 -5.2552 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7424 -4.7512 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7958 -5.4483 0.0883 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8895 -3.5038 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8479 -2.7933 -1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7598 -2.2827 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1325 -3.2588 0.2701 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4434 -1.8888 -0.2345 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9215 -0.6035 -0.5049 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2961 2.1415 -1.2055 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5662 2.2421 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4893 3.0198 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3059 3.4640 -1.4065 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3240 4.8292 -1.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2023 3.6100 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3844 1.2942 3.0722 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8847 1.5828 2.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7823 2.6994 3.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.5177 -5.2386 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.6895 -3.6454 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.2636 -5.2310 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.1710 -3.9288 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.2127 -5.4476 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.7408 -4.2993 -2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.2317 -3.6777 -1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.7151 -1.9213 -2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.0690 -2.5087 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.9336 -1.8696 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.2195 -0.5108 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1267 -0.3468 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5590 -1.9398 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8719 0.5677 -1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9101 -0.2249 -2.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5089 -2.6134 -2.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1908 -2.7409 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4479 -1.3519 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8666 -2.8200 -0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0389 -0.1442 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8189 0.1878 -1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5057 0.4665 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0603 -0.3398 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2049 2.3585 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0990 4.5254 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5023 4.8699 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0333 3.0546 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1639 0.8834 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8907 -2.6819 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0542 -2.8336 -2.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7288 -2.1205 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5790 -2.6590 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7901 -1.2958 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1113 1.4587 0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2914 1.0298 3.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2671 0.1110 4.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5427 -0.5271 2.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6432 -0.1793 1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8252 -2.0575 3.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0921 2.6026 4.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8323 2.5818 3.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5305 3.0395 1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1665 3.8159 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4358 3.3959 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3349 2.4060 -2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2000 1.3859 -2.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0380 -1.3979 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2823 -2.0435 -3.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6883 -1.2665 -4.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6079 0.6260 -3.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1458 0.7597 -2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1941 0.8988 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0994 -2.1568 -1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3384 -0.9371 -3.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2391 -0.1587 -3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1725 0.8045 -2.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1882 1.1019 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2747 -1.2017 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3048 1.6808 1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5813 1.5950 3.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1598 -1.6719 2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9376 1.0416 1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6221 1.5764 3.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2286 1.7204 1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7677 2.6933 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5729 2.7579 2.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2806 0.3013 3.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9887 0.4191 4.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9475 -0.9296 3.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9153 1.2346 -1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2838 -0.2431 -2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3306 0.2933 -1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0424 -1.0562 -2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6879 -3.3651 -2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7410 -2.1335 -3.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3829 -5.0779 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2876 -6.2385 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9432 -5.2668 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8947 -3.0508 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0902 -1.8151 -2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6218 -0.6717 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6757 0.2035 -0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5668 2.5539 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9220 1.4475 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4987 2.1576 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8272 3.2015 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1226 4.0990 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1603 3.0395 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0867 2.8030 -2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9654 3.2594 -2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3237 4.9047 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3670 5.6385 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5332 4.8656 -2.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5556 2.6278 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1024 4.1710 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7136 4.2218 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2892 0.7108 3.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4592 0.6655 3.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2017 2.4584 3.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0044 1.8563 1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6134 2.9606 4.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5358 3.3891 2.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9033 2.7601 2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
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18 19 2 0 0 0 0
12 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
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29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
30 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
43 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 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
63 65 1 0 0 0 0
62 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
77 78 2 0 0 0 0
70 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
52 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
39 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
26 89 1 0 0 0 0
89 90 1 0 0 0 0
89 91 1 0 0 0 0
19 14 1 0 0 0 0
82 56 1 0 0 0 0
78 72 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
2 95 1 0 0 0 0
2 96 1 0 0 0 0
3 97 1 0 0 0 0
3 98 1 0 0 0 0
4 99 1 0 0 0 0
4100 1 0 0 0 0
5101 1 0 0 0 0
5102 1 0 0 0 0
6103 1 0 0 0 0
6104 1 0 0 0 0
7105 1 0 0 0 0
8106 1 0 0 0 0
9107 1 0 0 0 0
9108 1 0 0 0 0
10109 1 0 0 0 0
10110 1 0 0 0 0
11111 1 0 0 0 0
12112 1 6 0 0 0
13113 1 0 0 0 0
13114 1 0 0 0 0
15115 1 0 0 0 0
16116 1 0 0 0 0
17117 1 0 0 0 0
18118 1 0 0 0 0
19119 1 0 0 0 0
20120 1 1 0 0 0
21121 1 0 0 0 0
22122 1 0 0 0 0
22123 1 0 0 0 0
25124 1 0 0 0 0
26125 1 6 0 0 0
29126 1 0 0 0 0
30127 1 1 0 0 0
31128 1 0 0 0 0
31129 1 0 0 0 0
32130 1 0 0 0 0
33131 1 1 0 0 0
34132 1 0 0 0 0
35133 1 0 0 0 0
35134 1 0 0 0 0
38135 1 0 0 0 0
39136 1 6 0 0 0
42137 1 0 0 0 0
43138 1 1 0 0 0
44139 1 0 0 0 0
44140 1 0 0 0 0
45141 1 0 0 0 0
46142 1 6 0 0 0
47143 1 0 0 0 0
48144 1 0 0 0 0
48145 1 0 0 0 0
51146 1 0 0 0 0
52147 1 6 0 0 0
55148 1 0 0 0 0
56149 1 1 0 0 0
57150 1 0 0 0 0
58151 1 0 0 0 0
61152 1 0 0 0 0
62153 1 6 0 0 0
63154 1 1 0 0 0
64155 1 0 0 0 0
64156 1 0 0 0 0
64157 1 0 0 0 0
65158 1 0 0 0 0
65159 1 0 0 0 0
65160 1 0 0 0 0
69161 1 0 0 0 0
69162 1 0 0 0 0
69163 1 0 0 0 0
70164 1 6 0 0 0
71165 1 0 0 0 0
71166 1 0 0 0 0
73167 1 0 0 0 0
74168 1 0 0 0 0
76169 1 0 0 0 0
77170 1 0 0 0 0
78171 1 0 0 0 0
82172 1 0 0 0 0
82173 1 0 0 0 0
83174 1 6 0 0 0
84175 1 0 0 0 0
84176 1 0 0 0 0
84177 1 0 0 0 0
85178 1 0 0 0 0
85179 1 0 0 0 0
85180 1 0 0 0 0
86181 1 6 0 0 0
87182 1 0 0 0 0
87183 1 0 0 0 0
87184 1 0 0 0 0
88185 1 0 0 0 0
88186 1 0 0 0 0
88187 1 0 0 0 0
89188 1 1 0 0 0
90189 1 0 0 0 0
90190 1 0 0 0 0
90191 1 0 0 0 0
91192 1 0 0 0 0
91193 1 0 0 0 0
91194 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011377
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)\C([H])=C([H])/[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(N([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C66H103N9O16/c1-11-12-13-14-15-16-17-21-30-67-47(31-43-22-19-18-20-23-43)51(79)33-55(83)73-59(40(4)5)63(87)69-49(37-77)53(81)35-57(85)74-60(41(6)7)64(88)70-48(36-76)52(80)34-56(84)72-58(39(2)3)62(86)68-45-26-29-54(82)71-61(42(8)9)65(89)75(10)50(66(90)91-38-45)32-44-24-27-46(78)28-25-44/h16-20,22-29,39-42,45,47-53,58-61,67,76-81H,11-15,21,30-38H2,1-10H3,(H,68,86)(H,69,87)(H,70,88)(H,71,82)(H,72,84)(H,73,83)(H,74,85)/b17-16-,29-26-/t45-,47+,48+,49+,50+,51+,52+,53+,58+,59+,60+,61+/m1/s1
> <INCHI_KEY>
RELOKUJTONFBEZ-UIVSSOFNSA-N
> <FORMULA>
C66H103N9O16
> <MOLECULAR_WEIGHT>
1278.597
> <EXACT_MASS>
1277.752278273
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
194
> <JCHEM_AVERAGE_POLARIZABILITY>
141.19115646919016
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,4S)-4-{[(3Z)-dec-3-en-1-yl]amino}-N-[(1S)-1-{[(2S,3S)-4-{[(1S)-1-{[(2S,3S)-1,3-dihydroxy-4-{[(1S)-1-{[(3S,6S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-(propan-2-yl)-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl]carbamoyl}butan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-1,3-dihydroxybutan-2-yl]carbamoyl}-2-methylpropyl]-3-hydroxy-5-phenylpentanamide
> <ALOGPS_LOGP>
3.35
> <JCHEM_LOGP>
1.6213308998087697
> <ALOGPS_LOGS>
-4.97
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.692104916331623
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.311797671929924
> <JCHEM_PKA_STRONGEST_BASIC>
9.948405407285648
> <JCHEM_POLAR_SURFACE_AREA>
383.7199999999999
> <JCHEM_REFRACTIVITY>
341.5632000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.36e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S)-4-[(3Z)-dec-3-en-1-ylamino]-N-[(1S)-1-{[(2S,3S)-4-{[(1S)-1-{[(2S,3S)-1,3-dihydroxy-4-{[(1S)-1-{[(3S,6S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5,8-trioxo-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl]carbamoyl}butan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-1,3-dihydroxybutan-2-yl]carbamoyl}-2-methylpropyl]-3-hydroxy-5-phenylpentanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011377 (Thalassospiramide F)
RDKit 3D
194196 0 0 0 0 0 0 0 0999 V2000
-20.1355 -4.6225 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.6641 -4.4193 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.3158 -3.7158 -1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.9505 -2.3441 -1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.5809 -1.4412 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1577 -1.0831 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4652 -0.3968 -1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3744 -0.8230 -1.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6841 -2.0734 -1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3102 -1.7942 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4974 -1.0046 -1.7924 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.2573 -0.6292 -1.1037 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4679 0.1852 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1337 1.4652 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3034 2.4973 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7440 3.7053 -1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0011377 (Thalassospiramide F)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 -20.136 -4.622 0.006 0.00 0.00 C+0 HETATM 2 C UNK 0 -18.664 -4.419 -0.179 0.00 0.00 C+0 HETATM 3 C UNK 0 -18.316 -3.716 -1.451 0.00 0.00 C+0 HETATM 4 C UNK 0 -18.951 -2.344 -1.532 0.00 0.00 C+0 HETATM 5 C UNK 0 -18.581 -1.441 -0.423 0.00 0.00 C+0 HETATM 6 C UNK 0 -17.158 -1.083 -0.235 0.00 0.00 C+0 HETATM 7 C UNK 0 -16.465 -0.397 -1.316 0.00 0.00 C+0 HETATM 8 C UNK 0 -15.374 -0.823 -1.900 0.00 0.00 C+0 HETATM 9 C UNK 0 -14.684 -2.073 -1.546 0.00 0.00 C+0 HETATM 10 C UNK 0 -13.310 -1.794 -0.933 0.00 0.00 C+0 HETATM 11 N UNK 0 -12.497 -1.005 -1.792 0.00 0.00 N+0 HETATM 12 C UNK 0 -11.257 -0.629 -1.104 0.00 0.00 C+0 HETATM 13 C UNK 0 -11.468 0.185 0.129 0.00 0.00 C+0 HETATM 14 C UNK 0 -12.134 1.465 -0.302 0.00 0.00 C+0 HETATM 15 C UNK 0 -11.303 2.497 -0.693 0.00 0.00 C+0 HETATM 16 C UNK 0 -11.744 3.705 -1.136 0.00 0.00 C+0 HETATM 17 C UNK 0 -13.107 3.909 -1.196 0.00 0.00 C+0 HETATM 18 C UNK 0 -13.965 2.893 -0.808 0.00 0.00 C+0 HETATM 19 C UNK 0 -13.472 1.667 -0.359 0.00 0.00 C+0 HETATM 20 C UNK 0 -10.259 -1.696 -1.146 0.00 0.00 C+0 HETATM 21 O UNK 0 -9.753 -1.986 -2.409 0.00 0.00 O+0 HETATM 22 C UNK 0 -9.247 -1.778 -0.068 0.00 0.00 C+0 HETATM 23 C UNK 0 -8.401 -0.616 0.154 0.00 0.00 C+0 HETATM 24 O UNK 0 -8.263 0.296 -0.685 0.00 0.00 O+0 HETATM 25 N UNK 0 -7.691 -0.464 1.399 0.00 0.00 N+0 HETATM 26 C UNK 0 -6.916 0.665 1.779 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.420 0.393 1.800 0.00 0.00 C+0 HETATM 28 O UNK 0 -4.930 -0.104 0.768 0.00 0.00 O+0 HETATM 29 N UNK 0 -4.709 0.694 2.908 0.00 0.00 N+0 HETATM 30 C UNK 0 -3.293 0.646 3.265 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.569 -0.342 2.384 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.179 -1.639 2.562 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.703 1.980 3.406 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.336 1.727 3.826 0.00 0.00 O+0 HETATM 35 C UNK 0 -2.525 2.797 2.167 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.564 2.321 1.179 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.639 1.522 1.510 0.00 0.00 O+0 HETATM 38 N UNK 0 -1.610 2.726 -0.170 0.00 0.00 N+0 HETATM 39 C UNK 0 -0.748 2.393 -1.240 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.166 1.040 -1.225 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.594 0.145 -0.410 0.00 0.00 O+0 HETATM 42 N UNK 0 0.865 0.643 -2.060 0.00 0.00 N+0 HETATM 43 C UNK 0 1.576 -0.632 -2.141 0.00 0.00 C+0 HETATM 44 C UNK 0 1.683 -1.074 -3.555 0.00 0.00 C+0 HETATM 45 O UNK 0 2.375 -0.221 -4.388 0.00 0.00 O+0 HETATM 46 C UNK 0 2.924 -0.314 -1.580 0.00 0.00 C+0 HETATM 47 O UNK 0 2.886 -0.014 -0.233 0.00 0.00 O+0 HETATM 48 C UNK 0 4.115 -1.079 -1.985 0.00 0.00 C+0 HETATM 49 C UNK 0 5.298 -0.431 -1.230 0.00 0.00 C+0 HETATM 50 O UNK 0 5.161 -0.392 -0.014 0.00 0.00 O+0 HETATM 51 N UNK 0 6.345 0.042 -1.972 0.00 0.00 N+0 HETATM 52 C UNK 0 7.564 0.735 -1.698 0.00 0.00 C+0 HETATM 53 C UNK 0 8.445 -0.020 -0.724 0.00 0.00 C+0 HETATM 54 O UNK 0 7.916 -0.958 -0.094 0.00 0.00 O+0 HETATM 55 N UNK 0 9.774 0.333 -0.558 0.00 0.00 N+0 HETATM 56 C UNK 0 10.762 -0.265 0.360 0.00 0.00 C+0 HETATM 57 C UNK 0 10.917 0.734 1.410 0.00 0.00 C+0 HETATM 58 C UNK 0 11.670 0.710 2.476 0.00 0.00 C+0 HETATM 59 C UNK 0 12.539 -0.357 2.828 0.00 0.00 C+0 HETATM 60 O UNK 0 12.198 -1.160 3.786 0.00 0.00 O+0 HETATM 61 N UNK 0 13.817 -0.691 2.250 0.00 0.00 N+0 HETATM 62 C UNK 0 14.637 0.256 1.576 0.00 0.00 C+0 HETATM 63 C UNK 0 15.384 1.046 2.678 0.00 0.00 C+0 HETATM 64 C UNK 0 16.288 2.094 2.082 0.00 0.00 C+0 HETATM 65 C UNK 0 16.198 0.132 3.554 0.00 0.00 C+0 HETATM 66 C UNK 0 15.597 -0.273 0.633 0.00 0.00 C+0 HETATM 67 O UNK 0 16.782 -0.501 1.136 0.00 0.00 O+0 HETATM 68 N UNK 0 15.499 -0.589 -0.743 0.00 0.00 N+0 HETATM 69 C UNK 0 16.289 0.205 -1.716 0.00 0.00 C+0 HETATM 70 C UNK 0 14.705 -1.652 -1.339 0.00 0.00 C+0 HETATM 71 C UNK 0 15.465 -2.586 -2.221 0.00 0.00 C+0 HETATM 72 C UNK 0 16.582 -3.337 -1.630 0.00 0.00 C+0 HETATM 73 C UNK 0 16.382 -4.581 -1.079 0.00 0.00 C+0 HETATM 74 C UNK 0 17.453 -5.255 -0.522 0.00 0.00 C+0 HETATM 75 C UNK 0 18.742 -4.751 -0.481 0.00 0.00 C+0 HETATM 76 O UNK 0 19.796 -5.448 0.088 0.00 0.00 O+0 HETATM 77 C UNK 0 18.890 -3.504 -1.047 0.00 0.00 C+0 HETATM 78 C UNK 0 17.848 -2.793 -1.615 0.00 0.00 C+0 HETATM 79 C UNK 0 13.760 -2.283 -0.419 0.00 0.00 C+0 HETATM 80 O UNK 0 14.133 -3.259 0.270 0.00 0.00 O+0 HETATM 81 O UNK 0 12.443 -1.889 -0.235 0.00 0.00 O+0 HETATM 82 C UNK 0 11.922 -0.604 -0.505 0.00 0.00 C+0 HETATM 83 C UNK 0 7.296 2.142 -1.206 0.00 0.00 C+0 HETATM 84 C UNK 0 6.566 2.242 0.101 0.00 0.00 C+0 HETATM 85 C UNK 0 8.489 3.020 -1.323 0.00 0.00 C+0 HETATM 86 C UNK 0 0.306 3.464 -1.407 0.00 0.00 C+0 HETATM 87 C UNK 0 -0.324 4.829 -1.699 0.00 0.00 C+0 HETATM 88 C UNK 0 1.202 3.610 -0.217 0.00 0.00 C+0 HETATM 89 C UNK 0 -7.384 1.294 3.072 0.00 0.00 C+0 HETATM 90 C UNK 0 -8.885 1.583 2.828 0.00 0.00 C+0 HETATM 91 C UNK 0 -6.782 2.699 3.123 0.00 0.00 C+0 HETATM 92 H UNK 0 -20.518 -5.239 -0.812 0.00 0.00 H+0 HETATM 93 H UNK 0 -20.689 -3.645 0.116 0.00 0.00 H+0 HETATM 94 H UNK 0 -20.264 -5.231 0.939 0.00 0.00 H+0 HETATM 95 H UNK 0 -18.171 -3.929 0.689 0.00 0.00 H+0 HETATM 96 H UNK 0 -18.213 -5.448 -0.259 0.00 0.00 H+0 HETATM 97 H UNK 0 -18.741 -4.299 -2.310 0.00 0.00 H+0 HETATM 98 H UNK 0 -17.232 -3.678 -1.566 0.00 0.00 H+0 HETATM 99 H UNK 0 -18.715 -1.921 -2.527 0.00 0.00 H+0 HETATM 100 H UNK 0 -20.069 -2.509 -1.566 0.00 0.00 H+0 HETATM 101 H UNK 0 -18.934 -1.870 0.571 0.00 0.00 H+0 HETATM 102 H UNK 0 -19.220 -0.511 -0.516 0.00 0.00 H+0 HETATM 103 H UNK 0 -17.127 -0.347 0.659 0.00 0.00 H+0 HETATM 104 H UNK 0 -16.559 -1.940 0.198 0.00 0.00 H+0 HETATM 105 H UNK 0 -16.872 0.568 -1.706 0.00 0.00 H+0 HETATM 106 H UNK 0 -14.910 -0.225 -2.723 0.00 0.00 H+0 HETATM 107 H UNK 0 -14.509 -2.613 -2.520 0.00 0.00 H+0 HETATM 108 H UNK 0 -15.191 -2.741 -0.863 0.00 0.00 H+0 HETATM 109 H UNK 0 -13.448 -1.352 0.053 0.00 0.00 H+0 HETATM 110 H UNK 0 -12.867 -2.820 -0.768 0.00 0.00 H+0 HETATM 111 H UNK 0 -13.039 -0.144 -2.053 0.00 0.00 H+0 HETATM 112 H UNK 0 -10.819 0.188 -1.839 0.00 0.00 H+0 HETATM 113 H UNK 0 -10.506 0.467 0.578 0.00 0.00 H+0 HETATM 114 H UNK 0 -12.060 -0.340 0.903 0.00 0.00 H+0 HETATM 115 H UNK 0 -10.205 2.358 -0.655 0.00 0.00 H+0 HETATM 116 H UNK 0 -11.099 4.525 -1.452 0.00 0.00 H+0 HETATM 117 H UNK 0 -13.502 4.870 -1.550 0.00 0.00 H+0 HETATM 118 H UNK 0 -15.033 3.055 -0.862 0.00 0.00 H+0 HETATM 119 H UNK 0 -14.164 0.883 -0.037 0.00 0.00 H+0 HETATM 120 H UNK 0 -10.891 -2.682 -0.951 0.00 0.00 H+0 HETATM 121 H UNK 0 -10.054 -2.834 -2.786 0.00 0.00 H+0 HETATM 122 H UNK 0 -9.729 -2.120 0.897 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.579 -2.659 -0.335 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.790 -1.296 2.062 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.111 1.459 1.000 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.291 1.030 3.781 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.267 0.111 4.279 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.543 -0.527 2.791 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.643 -0.179 1.315 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.825 -2.058 3.378 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.092 2.603 4.208 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.832 2.582 3.778 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.531 3.039 1.711 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.167 3.816 2.509 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.436 3.396 -0.391 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.335 2.406 -2.228 0.00 0.00 H+0 HETATM 137 H UNK 0 1.200 1.386 -2.774 0.00 0.00 H+0 HETATM 138 H UNK 0 1.038 -1.398 -1.541 0.00 0.00 H+0 HETATM 139 H UNK 0 2.282 -2.043 -3.574 0.00 0.00 H+0 HETATM 140 H UNK 0 0.688 -1.266 -4.035 0.00 0.00 H+0 HETATM 141 H UNK 0 2.608 0.626 -3.974 0.00 0.00 H+0 HETATM 142 H UNK 0 3.146 0.760 -2.073 0.00 0.00 H+0 HETATM 143 H UNK 0 3.194 0.899 -0.002 0.00 0.00 H+0 HETATM 144 H UNK 0 4.099 -2.157 -1.724 0.00 0.00 H+0 HETATM 145 H UNK 0 4.338 -0.937 -3.052 0.00 0.00 H+0 HETATM 146 H UNK 0 6.239 -0.159 -3.060 0.00 0.00 H+0 HETATM 147 H UNK 0 8.172 0.805 -2.604 0.00 0.00 H+0 HETATM 148 H UNK 0 10.188 1.102 -1.163 0.00 0.00 H+0 HETATM 149 H UNK 0 10.275 -1.202 0.740 0.00 0.00 H+0 HETATM 150 H UNK 0 10.305 1.681 1.305 0.00 0.00 H+0 HETATM 151 H UNK 0 11.581 1.595 3.203 0.00 0.00 H+0 HETATM 152 H UNK 0 14.160 -1.672 2.362 0.00 0.00 H+0 HETATM 153 H UNK 0 13.938 1.042 1.185 0.00 0.00 H+0 HETATM 154 H UNK 0 14.622 1.576 3.278 0.00 0.00 H+0 HETATM 155 H UNK 0 17.229 1.720 1.677 0.00 0.00 H+0 HETATM 156 H UNK 0 15.768 2.693 1.305 0.00 0.00 H+0 HETATM 157 H UNK 0 16.573 2.758 2.952 0.00 0.00 H+0 HETATM 158 H UNK 0 17.281 0.301 3.421 0.00 0.00 H+0 HETATM 159 H UNK 0 15.989 0.419 4.619 0.00 0.00 H+0 HETATM 160 H UNK 0 15.947 -0.930 3.429 0.00 0.00 H+0 HETATM 161 H UNK 0 15.915 1.235 -1.837 0.00 0.00 H+0 HETATM 162 H UNK 0 16.284 -0.243 -2.718 0.00 0.00 H+0 HETATM 163 H UNK 0 17.331 0.293 -1.307 0.00 0.00 H+0 HETATM 164 H UNK 0 14.042 -1.056 -2.081 0.00 0.00 H+0 HETATM 165 H UNK 0 14.688 -3.365 -2.547 0.00 0.00 H+0 HETATM 166 H UNK 0 15.741 -2.134 -3.207 0.00 0.00 H+0 HETATM 167 H UNK 0 15.383 -5.078 -1.087 0.00 0.00 H+0 HETATM 168 H UNK 0 17.288 -6.239 -0.091 0.00 0.00 H+0 HETATM 169 H UNK 0 19.943 -5.267 1.083 0.00 0.00 H+0 HETATM 170 H UNK 0 19.895 -3.051 -1.045 0.00 0.00 H+0 HETATM 171 H UNK 0 18.090 -1.815 -2.065 0.00 0.00 H+0 HETATM 172 H UNK 0 11.622 -0.672 -1.597 0.00 0.00 H+0 HETATM 173 H UNK 0 12.676 0.204 -0.520 0.00 0.00 H+0 HETATM 174 H UNK 0 6.567 2.554 -1.987 0.00 0.00 H+0 HETATM 175 H UNK 0 6.922 1.448 0.777 0.00 0.00 H+0 HETATM 176 H UNK 0 5.499 2.158 -0.061 0.00 0.00 H+0 HETATM 177 H UNK 0 6.827 3.201 0.639 0.00 0.00 H+0 HETATM 178 H UNK 0 8.123 4.099 -1.492 0.00 0.00 H+0 HETATM 179 H UNK 0 9.160 3.039 -0.437 0.00 0.00 H+0 HETATM 180 H UNK 0 9.087 2.803 -2.221 0.00 0.00 H+0 HETATM 181 H UNK 0 0.965 3.259 -2.289 0.00 0.00 H+0 HETATM 182 H UNK 0 -1.324 4.905 -1.213 0.00 0.00 H+0 HETATM 183 H UNK 0 0.367 5.638 -1.415 0.00 0.00 H+0 HETATM 184 H UNK 0 -0.533 4.866 -2.798 0.00 0.00 H+0 HETATM 185 H UNK 0 1.556 2.628 0.161 0.00 0.00 H+0 HETATM 186 H UNK 0 2.102 4.171 -0.534 0.00 0.00 H+0 HETATM 187 H UNK 0 0.714 4.222 0.574 0.00 0.00 H+0 HETATM 188 H UNK 0 -7.289 0.711 3.956 0.00 0.00 H+0 HETATM 189 H UNK 0 -9.459 0.666 3.080 0.00 0.00 H+0 HETATM 190 H UNK 0 -9.202 2.458 3.422 0.00 0.00 H+0 HETATM 191 H UNK 0 -9.004 1.856 1.762 0.00 0.00 H+0 HETATM 192 H UNK 0 -6.613 2.961 4.177 0.00 0.00 H+0 HETATM 193 H UNK 0 -7.536 3.389 2.648 0.00 0.00 H+0 HETATM 194 H UNK 0 -5.903 2.760 2.468 0.00 0.00 H+0 CONECT 1 2 92 93 94 CONECT 2 1 3 95 96 CONECT 3 2 4 97 98 CONECT 4 3 5 99 100 CONECT 5 4 6 101 102 CONECT 6 5 7 103 104 CONECT 7 6 8 105 CONECT 8 7 9 106 CONECT 9 8 10 107 108 CONECT 10 9 11 109 110 CONECT 11 10 12 111 CONECT 12 11 13 20 112 CONECT 13 12 14 113 114 CONECT 14 13 15 19 CONECT 15 14 16 115 CONECT 16 15 17 116 CONECT 17 16 18 117 CONECT 18 17 19 118 CONECT 19 18 14 119 CONECT 20 12 21 22 120 CONECT 21 20 121 CONECT 22 20 23 122 123 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 124 CONECT 26 25 27 89 125 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 126 CONECT 30 29 31 33 127 CONECT 31 30 32 128 129 CONECT 32 31 130 CONECT 33 30 34 35 131 CONECT 34 33 132 CONECT 35 33 36 133 134 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 135 CONECT 39 38 40 86 136 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 137 CONECT 43 42 44 46 138 CONECT 44 43 45 139 140 CONECT 45 44 141 CONECT 46 43 47 48 142 CONECT 47 46 143 CONECT 48 46 49 144 145 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 146 CONECT 52 51 53 83 147 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 148 CONECT 56 55 57 82 149 CONECT 57 56 58 150 CONECT 58 57 59 151 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 152 CONECT 62 61 63 66 153 CONECT 63 62 64 65 154 CONECT 64 63 155 156 157 CONECT 65 63 158 159 160 CONECT 66 62 67 68 CONECT 67 66 CONECT 68 66 69 70 CONECT 69 68 161 162 163 CONECT 70 68 71 79 164 CONECT 71 70 72 165 166 CONECT 72 71 73 78 CONECT 73 72 74 167 CONECT 74 73 75 168 CONECT 75 74 76 77 CONECT 76 75 169 CONECT 77 75 78 170 CONECT 78 77 72 171 CONECT 79 70 80 81 CONECT 80 79 CONECT 81 79 82 CONECT 82 81 56 172 173 CONECT 83 52 84 85 174 CONECT 84 83 175 176 177 CONECT 85 83 178 179 180 CONECT 86 39 87 88 181 CONECT 87 86 182 183 184 CONECT 88 86 185 186 187 CONECT 89 26 90 91 188 CONECT 90 89 189 190 191 CONECT 91 89 192 193 194 CONECT 92 1 CONECT 93 1 CONECT 94 1 CONECT 95 2 CONECT 96 2 CONECT 97 3 CONECT 98 3 CONECT 99 4 CONECT 100 4 CONECT 101 5 CONECT 102 5 CONECT 103 6 CONECT 104 6 CONECT 105 7 CONECT 106 8 CONECT 107 9 CONECT 108 9 CONECT 109 10 CONECT 110 10 CONECT 111 11 CONECT 112 12 CONECT 113 13 CONECT 114 13 CONECT 115 15 CONECT 116 16 CONECT 117 17 CONECT 118 18 CONECT 119 19 CONECT 120 20 CONECT 121 21 CONECT 122 22 CONECT 123 22 CONECT 124 25 CONECT 125 26 CONECT 126 29 CONECT 127 30 CONECT 128 31 CONECT 129 31 CONECT 130 32 CONECT 131 33 CONECT 132 34 CONECT 133 35 CONECT 134 35 CONECT 135 38 CONECT 136 39 CONECT 137 42 CONECT 138 43 CONECT 139 44 CONECT 140 44 CONECT 141 45 CONECT 142 46 CONECT 143 47 CONECT 144 48 CONECT 145 48 CONECT 146 51 CONECT 147 52 CONECT 148 55 CONECT 149 56 CONECT 150 57 CONECT 151 58 CONECT 152 61 CONECT 153 62 CONECT 154 63 CONECT 155 64 CONECT 156 64 CONECT 157 64 CONECT 158 65 CONECT 159 65 CONECT 160 65 CONECT 161 69 CONECT 162 69 CONECT 163 69 CONECT 164 70 CONECT 165 71 CONECT 166 71 CONECT 167 73 CONECT 168 74 CONECT 169 76 CONECT 170 77 CONECT 171 78 CONECT 172 82 CONECT 173 82 CONECT 174 83 CONECT 175 84 CONECT 176 84 CONECT 177 84 CONECT 178 85 CONECT 179 85 CONECT 180 85 CONECT 181 86 CONECT 182 87 CONECT 183 87 CONECT 184 87 CONECT 185 88 CONECT 186 88 CONECT 187 88 CONECT 188 89 CONECT 189 90 CONECT 190 90 CONECT 191 90 CONECT 192 91 CONECT 193 91 CONECT 194 91 MASTER 0 0 0 0 0 0 0 0 194 0 392 0 END SMILES for NP0011377 (Thalassospiramide F)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)\C([H])=C([H])/[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(N([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0011377 (Thalassospiramide F)InChI=1S/C66H103N9O16/c1-11-12-13-14-15-16-17-21-30-67-47(31-43-22-19-18-20-23-43)51(79)33-55(83)73-59(40(4)5)63(87)69-49(37-77)53(81)35-57(85)74-60(41(6)7)64(88)70-48(36-76)52(80)34-56(84)72-58(39(2)3)62(86)68-45-26-29-54(82)71-61(42(8)9)65(89)75(10)50(66(90)91-38-45)32-44-24-27-46(78)28-25-44/h16-20,22-29,39-42,45,47-53,58-61,67,76-81H,11-15,21,30-38H2,1-10H3,(H,68,86)(H,69,87)(H,70,88)(H,71,82)(H,72,84)(H,73,83)(H,74,85)/b17-16-,29-26-/t45-,47+,48+,49+,50+,51+,52+,53+,58+,59+,60+,61+/m1/s1 3D Structure for NP0011377 (Thalassospiramide F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C66H103N9O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1278.5970 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1277.75228 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,4S)-4-{[(3Z)-dec-3-en-1-yl]amino}-N-[(1S)-1-{[(2S,3S)-4-{[(1S)-1-{[(2S,3S)-1,3-dihydroxy-4-{[(1S)-1-{[(3S,6S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-(propan-2-yl)-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl]carbamoyl}butan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-1,3-dihydroxybutan-2-yl]carbamoyl}-2-methylpropyl]-3-hydroxy-5-phenylpentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,4S)-4-[(3Z)-dec-3-en-1-ylamino]-N-[(1S)-1-{[(2S,3S)-4-{[(1S)-1-{[(2S,3S)-1,3-dihydroxy-4-{[(1S)-1-{[(3S,6S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5,8-trioxo-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl]carbamoyl}butan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-1,3-dihydroxybutan-2-yl]carbamoyl}-2-methylpropyl]-3-hydroxy-5-phenylpentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC\C=C/CCN[C@@H](CC1=CC=CC=C1)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1COC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@@H](NC(=O)\C=C/1)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C66H103N9O16/c1-11-12-13-14-15-16-17-21-30-67-47(31-43-22-19-18-20-23-43)51(79)33-55(83)73-59(40(4)5)63(87)69-49(37-77)53(81)35-57(85)74-60(41(6)7)64(88)70-48(36-76)52(80)34-56(84)72-58(39(2)3)62(86)68-45-26-29-54(82)71-61(42(8)9)65(89)75(10)50(66(90)91-38-45)32-44-24-27-46(78)28-25-44/h16-20,22-29,39-42,45,47-53,58-61,67,76-81H,11-15,21,30-38H2,1-10H3,(H,68,86)(H,69,87)(H,70,88)(H,71,82)(H,72,84)(H,73,83)(H,74,85)/b17-16-,29-26-/t45-,47+,48+,49+,50+,51+,52+,53+,58+,59+,60+,61+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RELOKUJTONFBEZ-UIVSSOFNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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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| General References |
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