Showing NP-Card for ciguatoxin ctx4b (NP0207145)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-09-05 03:38:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-09-05 03:38:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0207145 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | ciguatoxin ctx4b | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ciguatoxin 4B, also known as gambiertoxin-4b or CTX-4b, belongs to the class of organic compounds known as ciguatera toxins. These are lipid-soluble polyether compounds consisting of 13 to 14 rings fused by ether linkages into a most rigid ladder-like structure. Some medications such as Amitriptyline may reduce some symptoms of ciguatera, such as fatigue and parenthesis, although benefit does not occur in every case. Because it does not cross the blood brain barrier (BBB), ciguatoxins solely affect the peripheral nervous system (PNS) (L994). Ciguatoxin 4B is an extremely weak basic (essentially neutral) compound (based on its pKa). Ciguatoxin 4B is a potentially toxic compound. Also used are steroids and vitamin supplements, but these merely support the body's recovery rather than directly reducing the toxic effects. Ciguatoxin is a fish toxin consisting of apolycyclic ethers produced by Gambierdiscus (dinoflagellates) from gambiertoxins. The major symptoms will develop just a few hours of toxin ingestion: Vomiting, diarrhea, numbness of extremities, mouth and lips, reversal of hot and cold sensation, muscle and joint aches. Ciguatoxin lowers the threshold for opening voltage-gated sodium channels in synapses of the nervous system. There is no effective treatment or antidote for ciguatera poisoning. It is ingested by fish and in turn may be ingested by humans, causing ciguatera poisoning. ciguatoxin ctx4b is found in Gambierdiscus toxicus. Ciguatoxin poisoning can cause paralysis, heart contraction, and changing the senses of hearing and cold. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0207145 (ciguatoxin ctx4b)
Mrv0541 08251413532D
109121 0 0 1 0 999 V2000
26.1314 -7.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4596 -13.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2873 -8.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0513 -12.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6915 -7.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0096 -11.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3419 -7.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7397 -7.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4918 -7.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7252 -7.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1333 -9.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9954 -9.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9503 -7.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5949 -8.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2750 -7.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3340 -8.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3109 -9.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1532 -9.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9756 -9.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6520 -7.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4744 -7.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6893 -9.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2052 -8.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6296 -12.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1512 -12.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5665 -9.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9961 -10.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1524 -10.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5203 -9.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4096 -12.4683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7066 -8.6312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1399 -11.2682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9087 -8.4213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.3481 -8.1790 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7085 -8.1491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5012 -9.0272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5893 -8.9655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1904 -8.0312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.4372 -8.8184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.0383 -7.8841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.7470 -9.1133 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2682 -11.4578 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.9191 -8.7004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5371 -10.6779 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1486 -9.5386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0587 -10.5854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4201 -11.3270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1862 -10.2122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.3331 -8.9069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5098 -10.8809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3433 -9.9594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4393 -10.8325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.2188 -7.7856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9173 -10.9921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9238 -9.4271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.8662 -8.2970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.4523 -8.0905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3431 -10.0131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7046 -10.7011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3281 -9.0074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6971 -11.6844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7428 -11.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3380 -6.9692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0289 -8.2386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5788 -7.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4210 -7.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2066 -9.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9732 -9.5142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9804 -9.4183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2787 -10.3165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6978 -9.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8049 -7.5791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4583 -11.6150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7440 -9.5157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2431 -11.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5453 -9.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9270 -8.6581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4674 -6.3634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1765 -6.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.7630 -6.8116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3595 -11.6449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4894 -7.8353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3982 -11.6296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1259 -9.2172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.1460 -8.3889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9006 -8.3163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2032 -8.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3765 -8.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0067 -8.1504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6209 -8.6992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2511 -8.1309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.5342 -8.8665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0917 -11.4078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6857 -8.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7272 -10.8350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4070 -9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5118 -11.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8817 -10.6432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3668 -10.3083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.0996 -8.6019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3225 -10.0775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1682 -9.9556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6944 -10.4780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.9854 -7.4806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7075 -11.7900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1999 -10.2045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.6879 -8.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.5714 -7.2742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8957 -10.6257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 1 2 0 0 0 0
8 7 1 0 0 0 0
10 9 2 0 0 0 0
13 8 2 0 0 0 0
14 11 2 0 0 0 0
15 9 1 0 0 0 0
16 10 1 0 0 0 0
17 11 1 0 0 0 0
19 18 2 0 0 0 0
21 20 2 0 0 0 0
22 12 1 0 0 0 0
23 12 1 0 0 0 0
30 2 1 1 0 0 0
30 24 1 0 0 0 0
30 25 1 0 0 0 0
31 3 1 6 0 0 0
32 4 1 1 0 0 0
33 5 1 6 0 0 0
33 31 1 0 0 0 0
34 13 1 1 0 0 0
34 14 1 0 0 0 0
35 15 1 0 0 0 0
36 16 1 0 0 0 0
37 18 1 0 0 0 0
37 35 1 0 0 0 0
38 20 1 0 0 0 0
39 19 1 0 0 0 0
39 38 1 0 0 0 0
40 21 1 0 0 0 0
41 17 1 0 0 0 0
42 24 1 0 0 0 0
43 26 1 0 0 0 0
43 40 1 0 0 0 0
44 27 1 0 0 0 0
44 42 1 0 0 0 0
45 28 1 0 0 0 0
45 36 1 0 0 0 0
46 29 1 0 0 0 0
47 25 1 0 0 0 0
47 46 1 0 0 0 0
48 27 1 0 0 0 0
49 26 1 0 0 0 0
50 28 1 0 0 0 0
51 29 1 0 0 0 0
52 32 1 0 0 0 0
54 32 1 0 0 0 0
54 48 1 0 0 0 0
55 31 1 0 0 0 0
56 41 1 0 0 0 0
56 53 1 0 0 0 0
57 49 1 0 0 0 0
57 53 1 0 0 0 0
58 52 1 0 0 0 0
58 55 1 0 0 0 0
59 6 1 1 0 0 0
59 50 1 0 0 0 0
59 51 1 0 0 0 0
60 22 1 0 0 0 0
60 33 1 0 0 0 0
50 61 1 6 0 0 0
52 62 1 6 0 0 0
53 63 1 6 0 0 0
64 23 1 0 0 0 0
60 64 1 1 0 0 0
65 34 1 0 0 0 0
65 56 1 0 0 0 0
66 35 1 0 0 0 0
66 38 1 0 0 0 0
67 39 1 0 0 0 0
67 43 1 0 0 0 0
68 37 1 0 0 0 0
68 45 1 0 0 0 0
69 41 1 0 0 0 0
69 49 1 0 0 0 0
70 44 1 0 0 0 0
70 46 1 0 0 0 0
71 36 1 0 0 0 0
71 51 1 0 0 0 0
72 40 1 0 0 0 0
72 57 1 0 0 0 0
73 42 1 0 0 0 0
73 54 1 0 0 0 0
74 48 1 0 0 0 0
74 55 1 0 0 0 0
75 47 1 0 0 0 0
75 59 1 0 0 0 0
76 58 1 0 0 0 0
76 60 1 0 0 0 0
77 8 1 0 0 0 0
78 9 1 0 0 0 0
79 10 1 0 0 0 0
80 13 1 0 0 0 0
30 81 1 1 0 0 0
31 82 1 1 0 0 0
32 83 1 6 0 0 0
33 84 1 6 0 0 0
34 85 1 6 0 0 0
35 86 1 6 0 0 0
36 87 1 6 0 0 0
37 88 1 1 0 0 0
38 89 1 6 0 0 0
39 90 1 1 0 0 0
40 91 1 6 0 0 0
41 92 1 1 0 0 0
42 93 1 1 0 0 0
43 94 1 1 0 0 0
44 95 1 6 0 0 0
45 96 1 1 0 0 0
46 97 1 6 0 0 0
47 98 1 1 0 0 0
48 99 1 6 0 0 0
49100 1 1 0 0 0
50101 1 6 0 0 0
51102 1 6 0 0 0
52103 1 1 0 0 0
53104 1 1 0 0 0
54105 1 1 0 0 0
55106 1 6 0 0 0
56107 1 6 0 0 0
57108 1 6 0 0 0
58109 1 1 0 0 0
M END
3D MOL for NP0207145 (ciguatoxin ctx4b)
RDKit 3D
160172 0 0 0 0 0 0 0 0999 V2000
19.0089 4.3055 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2116 3.3582 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3332 2.2813 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2390 2.2221 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4251 1.0421 0.5384 C 0 0 1 0 0 0 0 0 0 0 0 0
16.0465 -0.2669 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4820 -1.4107 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0920 -1.4803 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0602 -0.9665 0.5867 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8932 -1.4132 0.1369 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7371 -0.7834 0.3472 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6864 -1.1602 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4320 -0.4246 -0.4256 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4830 -0.5172 -1.4713 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3269 -0.9334 -0.9151 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4108 -1.5758 -1.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2137 -2.0551 -1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5177 -2.0969 -0.2170 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2948 -2.6444 -0.2860 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1407 -2.0353 -0.3962 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0244 -0.6835 -1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1547 -0.6034 -1.9800 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0161 -1.6703 -2.8801 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4929 -0.5299 -1.3451 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4125 -1.3373 -2.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8884 0.8130 -1.3429 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2391 1.0128 -1.1119 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4091 2.4738 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7548 3.0495 -0.8730 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2370 3.6508 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8473 2.2915 -1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7340 1.4445 -0.6448 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5881 2.1038 0.2207 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7337 1.3255 0.3419 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5315 -0.1021 0.6304 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2055 -0.6936 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1042 0.3523 0.1496 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0579 -0.2894 -0.4365 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8271 0.1968 0.0022 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0280 -0.9223 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5849 -0.9374 0.0636 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0430 -2.1225 0.4509 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3053 -1.9342 0.8591 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6643 -2.7542 2.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8856 -3.5227 2.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0351 -2.9099 2.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2232 -1.4449 2.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6714 -0.9365 0.7027 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9807 -0.5131 0.9022 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5260 0.0970 -0.1974 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1577 1.3515 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4379 1.7445 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6287 1.0382 -0.1783 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6027 1.2315 0.8296 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7930 0.6973 0.4054 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9787 1.1743 1.2306 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1027 2.5419 1.0281 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2149 0.5014 0.6826 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3041 0.9846 1.3718 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4696 -0.8304 -0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7074 -0.9316 0.5298 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4564 -2.0073 -0.1735 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2664 -3.3501 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9308 -1.7759 -0.3091 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.5111 -2.6139 -1.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2487 -0.3274 -0.4464 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.7019 -0.0457 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8229 0.8382 -1.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5238 0.5636 -2.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5939 0.2014 -1.5488 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7706 0.2884 0.7191 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3804 0.4209 0.5377 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8657 1.2026 1.7020 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7568 0.3628 2.8083 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5847 1.9521 1.4186 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7997 3.3885 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8831 5.2119 0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8542 4.4628 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9730 2.6979 -1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4377 1.3080 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0673 3.0414 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9204 1.0933 -0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0366 -0.3800 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0522 -2.3094 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0401 -0.7326 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7963 -2.4789 -0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4661 -1.4245 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2348 -1.1353 1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0916 -0.8905 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5282 -2.2451 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0246 -0.8655 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5927 -1.7513 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6573 -1.6747 -2.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6514 -2.5011 -2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1324 -2.9113 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5423 -2.7081 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8174 0.1221 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9003 -0.3563 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0152 0.3011 -2.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6235 -1.4711 -3.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7607 -0.7175 -3.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8412 -2.1712 -2.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2225 -1.8378 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7288 0.7724 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5991 3.0404 -1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1045 2.5274 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6088 3.9871 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5764 4.5114 0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2551 4.0807 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1296 2.9586 1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5677 3.0215 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5330 1.6723 -2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4118 0.9204 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2859 1.4660 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7882 -0.3348 1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1817 -1.3216 -0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8280 -1.3637 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8031 0.6616 1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0724 0.8600 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4492 -1.9369 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9829 -0.9436 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0958 -0.1214 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2862 -0.8579 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6347 -2.1656 2.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2060 -3.4862 2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9027 -4.6298 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9410 -3.5336 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9975 -1.2212 2.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3159 -0.8949 2.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0406 -0.0600 0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6327 0.3677 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4910 2.1462 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6022 2.7954 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1216 1.4737 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9713 1.0469 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8619 0.8966 2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3442 2.8956 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3389 0.8626 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4599 -1.2281 1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0505 -2.1818 -1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4424 -4.1491 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2850 -3.3984 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0649 -3.4272 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3948 -2.1409 0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0767 -3.4992 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7249 -2.9468 -2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2954 -2.0472 -1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3499 -0.9360 -0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0824 0.5416 0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6279 0.4818 -2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9551 1.9050 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1946 1.5225 -2.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6321 -0.1521 -3.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2450 0.9377 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6263 1.9761 1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1634 0.8132 3.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9817 1.9502 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6269 3.8480 1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9309 3.4682 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8688 3.9422 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0
2 1 2 0
3 4 2 0
4 5 1 0
5 59 1 0
59 58 1 0
58 9 1 0
9 8 1 0
8 7 1 0
7 6 2 0
9 10 1 0
10 11 1 0
11 12 1 0
12 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 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
24 25 1 6
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
35 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
66 71 1 1
71 72 1 0
72 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
6 5 1 0
55 11 1 0
72 61 1 0
56 58 1 0
70 66 1 0
53 13 1 0
50 15 1 0
48 18 1 0
43 20 1 0
41 24 1 0
39 27 1 0
37 32 1 0
75 34 1 0
3 80 1 0
2 79 1 0
1 77 1 0
1 78 1 0
4 81 1 0
5 82 1 6
58138 1 6
9 87 1 1
8 85 1 0
8 86 1 0
7 84 1 0
6 83 1 0
11 88 1 1
12 89 1 0
12 90 1 0
13 91 1 1
15 92 1 1
16 93 1 0
17 94 1 0
18 95 1 1
20 96 1 6
21 97 1 0
21 98 1 0
22 99 1 6
23100 1 0
25101 1 0
25102 1 0
25103 1 0
27104 1 6
28105 1 0
28106 1 0
29107 1 6
30108 1 0
30109 1 0
30110 1 0
31111 1 0
31112 1 0
32113 1 6
34114 1 6
35115 1 1
36116 1 0
36117 1 0
37118 1 1
39119 1 1
40120 1 0
40121 1 0
41122 1 1
43123 1 1
44124 1 0
44125 1 0
45126 1 0
46127 1 0
47128 1 0
47129 1 0
48130 1 6
50131 1 6
51132 1 0
52133 1 0
53134 1 6
55135 1 6
56136 1 1
57137 1 0
61139 1 1
62140 1 6
63141 1 0
63142 1 0
63143 1 0
64144 1 1
65145 1 0
65146 1 0
65147 1 0
67148 1 0
67149 1 0
68150 1 0
68151 1 0
69152 1 0
69153 1 0
72154 1 6
73155 1 1
74156 1 0
75157 1 1
76158 1 0
76159 1 0
76160 1 0
M END
3D SDF for NP0207145 (ciguatoxin ctx4b)
Mrv0541 08251413532D
109121 0 0 1 0 999 V2000
26.1314 -7.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4596 -13.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2873 -8.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0513 -12.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6915 -7.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0096 -11.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3419 -7.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7397 -7.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4918 -7.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7252 -7.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1333 -9.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9954 -9.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9503 -7.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5949 -8.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2750 -7.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3340 -8.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3109 -9.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1532 -9.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9756 -9.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6520 -7.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4744 -7.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6893 -9.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2052 -8.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6296 -12.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1512 -12.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5665 -9.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9961 -10.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1524 -10.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5203 -9.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4096 -12.4683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7066 -8.6312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1399 -11.2682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9087 -8.4213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.3481 -8.1790 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7085 -8.1491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5012 -9.0272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5893 -8.9655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1904 -8.0312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.4372 -8.8184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.0383 -7.8841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.7470 -9.1133 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2682 -11.4578 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.9191 -8.7004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5371 -10.6779 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1486 -9.5386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0587 -10.5854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4201 -11.3270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1862 -10.2122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.3331 -8.9069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5098 -10.8809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3433 -9.9594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4393 -10.8325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.2188 -7.7856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9173 -10.9921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9238 -9.4271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.8662 -8.2970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.4523 -8.0905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3431 -10.0131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7046 -10.7011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3281 -9.0074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6971 -11.6844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7428 -11.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3380 -6.9692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0289 -8.2386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5788 -7.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4210 -7.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2066 -9.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9732 -9.5142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9804 -9.4183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2787 -10.3165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6978 -9.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8049 -7.5791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4583 -11.6150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7440 -9.5157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2431 -11.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5453 -9.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9270 -8.6581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4674 -6.3634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1765 -6.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.7630 -6.8116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3595 -11.6449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4894 -7.8353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3982 -11.6296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1259 -9.2172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.1460 -8.3889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9006 -8.3163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2032 -8.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3765 -8.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0067 -8.1504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6209 -8.6992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2511 -8.1309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.5342 -8.8665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0917 -11.4078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6857 -8.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7272 -10.8350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4070 -9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5118 -11.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8817 -10.6432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3668 -10.3083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.0996 -8.6019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3225 -10.0775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1682 -9.9556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6944 -10.4780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.9854 -7.4806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7075 -11.7900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1999 -10.2045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.6879 -8.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.5714 -7.2742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8957 -10.6257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 1 2 0 0 0 0
8 7 1 0 0 0 0
10 9 2 0 0 0 0
13 8 2 0 0 0 0
14 11 2 0 0 0 0
15 9 1 0 0 0 0
16 10 1 0 0 0 0
17 11 1 0 0 0 0
19 18 2 0 0 0 0
21 20 2 0 0 0 0
22 12 1 0 0 0 0
23 12 1 0 0 0 0
30 2 1 1 0 0 0
30 24 1 0 0 0 0
30 25 1 0 0 0 0
31 3 1 6 0 0 0
32 4 1 1 0 0 0
33 5 1 6 0 0 0
33 31 1 0 0 0 0
34 13 1 1 0 0 0
34 14 1 0 0 0 0
35 15 1 0 0 0 0
36 16 1 0 0 0 0
37 18 1 0 0 0 0
37 35 1 0 0 0 0
38 20 1 0 0 0 0
39 19 1 0 0 0 0
39 38 1 0 0 0 0
40 21 1 0 0 0 0
41 17 1 0 0 0 0
42 24 1 0 0 0 0
43 26 1 0 0 0 0
43 40 1 0 0 0 0
44 27 1 0 0 0 0
44 42 1 0 0 0 0
45 28 1 0 0 0 0
45 36 1 0 0 0 0
46 29 1 0 0 0 0
47 25 1 0 0 0 0
47 46 1 0 0 0 0
48 27 1 0 0 0 0
49 26 1 0 0 0 0
50 28 1 0 0 0 0
51 29 1 0 0 0 0
52 32 1 0 0 0 0
54 32 1 0 0 0 0
54 48 1 0 0 0 0
55 31 1 0 0 0 0
56 41 1 0 0 0 0
56 53 1 0 0 0 0
57 49 1 0 0 0 0
57 53 1 0 0 0 0
58 52 1 0 0 0 0
58 55 1 0 0 0 0
59 6 1 1 0 0 0
59 50 1 0 0 0 0
59 51 1 0 0 0 0
60 22 1 0 0 0 0
60 33 1 0 0 0 0
50 61 1 6 0 0 0
52 62 1 6 0 0 0
53 63 1 6 0 0 0
64 23 1 0 0 0 0
60 64 1 1 0 0 0
65 34 1 0 0 0 0
65 56 1 0 0 0 0
66 35 1 0 0 0 0
66 38 1 0 0 0 0
67 39 1 0 0 0 0
67 43 1 0 0 0 0
68 37 1 0 0 0 0
68 45 1 0 0 0 0
69 41 1 0 0 0 0
69 49 1 0 0 0 0
70 44 1 0 0 0 0
70 46 1 0 0 0 0
71 36 1 0 0 0 0
71 51 1 0 0 0 0
72 40 1 0 0 0 0
72 57 1 0 0 0 0
73 42 1 0 0 0 0
73 54 1 0 0 0 0
74 48 1 0 0 0 0
74 55 1 0 0 0 0
75 47 1 0 0 0 0
75 59 1 0 0 0 0
76 58 1 0 0 0 0
76 60 1 0 0 0 0
77 8 1 0 0 0 0
78 9 1 0 0 0 0
79 10 1 0 0 0 0
80 13 1 0 0 0 0
30 81 1 1 0 0 0
31 82 1 1 0 0 0
32 83 1 6 0 0 0
33 84 1 6 0 0 0
34 85 1 6 0 0 0
35 86 1 6 0 0 0
36 87 1 6 0 0 0
37 88 1 1 0 0 0
38 89 1 6 0 0 0
39 90 1 1 0 0 0
40 91 1 6 0 0 0
41 92 1 1 0 0 0
42 93 1 1 0 0 0
43 94 1 1 0 0 0
44 95 1 6 0 0 0
45 96 1 1 0 0 0
46 97 1 6 0 0 0
47 98 1 1 0 0 0
48 99 1 6 0 0 0
49100 1 1 0 0 0
50101 1 6 0 0 0
51102 1 6 0 0 0
52103 1 1 0 0 0
53104 1 1 0 0 0
54105 1 1 0 0 0
55106 1 6 0 0 0
56107 1 6 0 0 0
57108 1 6 0 0 0
58109 1 1 0 0 0
M END
> <DATABASE_ID>
NP0207145
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]\C(C=C)=C(\[H])[C@]1([H])O[C@@]2([H])[C@]([H])(CC=C1)O[C@]1([H])C[C@]3([H])O[C@]4([H])C=C[C@]5([H])O[C@]6([H])C[C@@]([H])(O)[C@]7(C)O[C@]8([H])C[C@]([H])(C)C[C@]9([H])O[C@@]%10([H])[C@]([H])(C[C@@]9([H])O[C@@]8([H])C[C@@]7([H])O[C@@]6([H])C\C([H])=C([H])/C[C@@]5([H])O[C@@]4([H])C=C[C@@]3([H])O[C@@]1([H])[C@]2([H])O)O[C@]1([H])[C@@]([H])(C)[C@]([H])(C)[C@@]2(CCCO2)O[C@@]1([H])[C@@]([H])(O)[C@]%10([H])C
> <INCHI_IDENTIFIER>
InChI=1S/C60H84O16/c1-7-8-13-34-14-11-17-41-56(65-34)53(63)57-49(69-41)26-43-40(72-57)21-20-38-39(67-43)19-18-37-35(66-38)15-9-10-16-36-45(68-37)28-50(61)59(6)51(71-36)29-46-47(75-59)25-30(2)24-42-44(70-46)27-48-54(73-42)32(4)52(62)58-55(74-48)31(3)33(5)60(76-58)22-12-23-64-60/h7-11,13-14,18-21,30-58,61-63H,1,12,15-17,22-29H2,2-6H3/b10-9-,13-8+/t30-,31+,32+,33+,34+,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60-/m1/s1
> <INCHI_KEY>
QFYRPKKCVYDHFZ-OAOKCRGNSA-N
> <FORMULA>
C60H84O16
> <MOLECULAR_WEIGHT>
1061.2994
> <EXACT_MASS>
1060.57593664
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
160
> <JCHEM_AVERAGE_POLARIZABILITY>
120.14361276669236
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(1E)-buta-1,3-dien-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0³,²⁷.0⁶,²⁵.0⁸,²².0¹⁰,²⁰.0¹²,¹⁸.0³⁴,⁵⁸.0³⁶,⁵⁶.0³⁸,⁵².0⁴⁰,⁵⁰.0⁴²,⁴⁷]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-19,48,59-triol
> <ALOGPS_LOGP>
3.59
> <JCHEM_LOGP>
5.518301068666668
> <ALOGPS_LOGS>
-5.66
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.601807569744448
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.91933030409686
> <JCHEM_PKA_STRONGEST_BASIC>
-3.30947946711011
> <JCHEM_POLAR_SURFACE_AREA>
180.67999999999998
> <JCHEM_REFRACTIVITY>
280.2754999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.30e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(1E)-buta-1,3-dien-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0³,²⁷.0⁶,²⁵.0⁸,²².0¹⁰,²⁰.0¹²,¹⁸.0³⁴,⁵⁸.0³⁶,⁵⁶.0³⁸,⁵².0⁴⁰,⁵⁰.0⁴²,⁴⁷]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-19,48,59-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0207145 (ciguatoxin ctx4b)HEADER PROTEIN 25-AUG-14 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 25-AUG-14 0 HETATM 1 C UNK 0 48.779 -14.056 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 19.525 -24.811 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 13.603 -15.018 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 13.162 -22.565 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 10.624 -14.234 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 24.285 -21.406 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 47.305 -13.609 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 46.181 -14.662 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 27.051 -13.418 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 25.620 -13.987 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 43.182 -18.013 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 7.458 -16.956 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 44.707 -14.215 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 44.044 -16.737 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 28.513 -13.901 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 24.890 -15.343 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 41.647 -18.136 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 30.153 -17.860 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 31.688 -17.737 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 32.950 -13.715 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 34.485 -13.593 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 8.753 -17.788 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 7.850 -15.466 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 17.975 -22.772 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 20.816 -22.600 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 36.524 -17.195 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 16.793 -18.769 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 26.418 -19.345 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 21.505 -18.483 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 19.431 -23.274 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 12.519 -16.112 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 13.328 -21.034 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 11.030 -15.720 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 43.583 -15.268 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 29.322 -15.212 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 25.202 -16.851 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 29.100 -16.736 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 32.089 -14.992 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 32.549 -16.461 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 35.538 -14.717 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 40.594 -17.012 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 17.301 -21.388 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 35.316 -16.241 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 17.803 -19.932 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 26.411 -17.805 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 20.643 -19.759 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 21.317 -21.144 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 15.281 -19.063 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 37.955 -16.626 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 25.218 -20.311 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 23.041 -18.591 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 12.020 -20.221 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 39.608 -14.533 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 14.779 -20.519 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 12.924 -17.597 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 40.817 -15.488 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 38.178 -15.102 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 11.841 -18.691 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 23.715 -19.975 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 9.946 -16.814 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 25.568 -21.811 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 10.720 -21.046 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 39.831 -13.009 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 9.387 -15.379 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 42.147 -14.712 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 30.653 -14.436 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 33.986 -17.017 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 27.950 -17.760 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 39.163 -17.581 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 19.187 -19.257 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 23.702 -17.200 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 36.969 -14.148 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 15.789 -21.681 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 14.456 -17.763 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 22.854 -21.252 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 10.351 -18.299 0.000 0.00 0.00 O+0 HETATM 77 H UNK 0 46.530 -16.162 0.000 0.00 0.00 H+0 HETATM 78 H UNK 0 27.006 -11.878 0.000 0.00 0.00 H+0 HETATM 79 H UNK 0 24.596 -12.837 0.000 0.00 0.00 H+0 HETATM 80 H UNK 0 44.358 -12.715 0.000 0.00 0.00 H+0 HETATM 81 H UNK 0 19.338 -21.737 0.000 0.00 0.00 H+0 HETATM 82 H UNK 0 12.114 -14.626 0.000 0.00 0.00 H+0 HETATM 83 H UNK 0 11.943 -21.709 0.000 0.00 0.00 H+0 HETATM 84 H UNK 0 11.435 -17.206 0.000 0.00 0.00 H+0 HETATM 85 H UNK 0 45.073 -15.659 0.000 0.00 0.00 H+0 HETATM 86 H UNK 0 27.814 -15.524 0.000 0.00 0.00 H+0 HETATM 87 H UNK 0 26.513 -16.042 0.000 0.00 0.00 H+0 HETATM 88 H UNK 0 30.569 -16.275 0.000 0.00 0.00 H+0 HETATM 89 H UNK 0 33.613 -15.214 0.000 0.00 0.00 H+0 HETATM 90 H UNK 0 31.026 -16.238 0.000 0.00 0.00 H+0 HETATM 91 H UNK 0 34.069 -15.178 0.000 0.00 0.00 H+0 HETATM 92 H UNK 0 42.064 -16.551 0.000 0.00 0.00 H+0 HETATM 93 H UNK 0 18.838 -21.294 0.000 0.00 0.00 H+0 HETATM 94 H UNK 0 36.747 -15.672 0.000 0.00 0.00 H+0 HETATM 95 H UNK 0 16.291 -20.225 0.000 0.00 0.00 H+0 HETATM 96 H UNK 0 25.026 -18.480 0.000 0.00 0.00 H+0 HETATM 97 H UNK 0 19.622 -20.912 0.000 0.00 0.00 H+0 HETATM 98 H UNK 0 22.179 -19.867 0.000 0.00 0.00 H+0 HETATM 99 H UNK 0 13.751 -19.242 0.000 0.00 0.00 H+0 HETATM 100 H UNK 0 39.386 -16.057 0.000 0.00 0.00 H+0 HETATM 101 H UNK 0 24.869 -18.811 0.000 0.00 0.00 H+0 HETATM 102 H UNK 0 24.581 -18.584 0.000 0.00 0.00 H+0 HETATM 103 H UNK 0 10.629 -19.559 0.000 0.00 0.00 H+0 HETATM 104 H UNK 0 41.039 -13.964 0.000 0.00 0.00 H+0 HETATM 105 H UNK 0 14.387 -22.008 0.000 0.00 0.00 H+0 HETATM 106 H UNK 0 13.440 -19.048 0.000 0.00 0.00 H+0 HETATM 107 H UNK 0 42.351 -15.624 0.000 0.00 0.00 H+0 HETATM 108 H UNK 0 38.400 -13.578 0.000 0.00 0.00 H+0 HETATM 109 H UNK 0 12.872 -19.835 0.000 0.00 0.00 H+0 CONECT 1 7 CONECT 2 30 CONECT 3 31 CONECT 4 32 CONECT 5 33 CONECT 6 59 CONECT 7 1 8 CONECT 8 7 13 77 CONECT 9 10 15 78 CONECT 10 9 16 79 CONECT 11 14 17 CONECT 12 22 23 CONECT 13 8 34 80 CONECT 14 11 34 CONECT 15 9 35 CONECT 16 10 36 CONECT 17 11 41 CONECT 18 19 37 CONECT 19 18 39 CONECT 20 21 38 CONECT 21 20 40 CONECT 22 12 60 CONECT 23 12 64 CONECT 24 30 42 CONECT 25 30 47 CONECT 26 43 49 CONECT 27 44 48 CONECT 28 45 50 CONECT 29 46 51 CONECT 30 2 24 25 81 CONECT 31 3 33 55 82 CONECT 32 4 52 54 83 CONECT 33 5 31 60 84 CONECT 34 13 14 65 85 CONECT 35 15 37 66 86 CONECT 36 16 45 71 87 CONECT 37 18 35 68 88 CONECT 38 20 39 66 89 CONECT 39 19 38 67 90 CONECT 40 21 43 72 91 CONECT 41 17 56 69 92 CONECT 42 24 44 73 93 CONECT 43 26 40 67 94 CONECT 44 27 42 70 95 CONECT 45 28 36 68 96 CONECT 46 29 47 70 97 CONECT 47 25 46 75 98 CONECT 48 27 54 74 99 CONECT 49 26 57 69 100 CONECT 50 28 59 61 101 CONECT 51 29 59 71 102 CONECT 52 32 58 62 103 CONECT 53 56 57 63 104 CONECT 54 32 48 73 105 CONECT 55 31 58 74 106 CONECT 56 41 53 65 107 CONECT 57 49 53 72 108 CONECT 58 52 55 76 109 CONECT 59 6 50 51 75 CONECT 60 22 33 64 76 CONECT 61 50 CONECT 62 52 CONECT 63 53 CONECT 64 23 60 CONECT 65 34 56 CONECT 66 35 38 CONECT 67 39 43 CONECT 68 37 45 CONECT 69 41 49 CONECT 70 44 46 CONECT 71 36 51 CONECT 72 40 57 CONECT 73 42 54 CONECT 74 48 55 CONECT 75 47 59 CONECT 76 58 60 CONECT 77 8 CONECT 78 9 CONECT 79 10 CONECT 80 13 CONECT 81 30 CONECT 82 31 CONECT 83 32 CONECT 84 33 CONECT 85 34 CONECT 86 35 CONECT 87 36 CONECT 88 37 CONECT 89 38 CONECT 90 39 CONECT 91 40 CONECT 92 41 CONECT 93 42 CONECT 94 43 CONECT 95 44 CONECT 96 45 CONECT 97 46 CONECT 98 47 CONECT 99 48 CONECT 100 49 CONECT 101 50 CONECT 102 51 CONECT 103 52 CONECT 104 53 CONECT 105 54 CONECT 106 55 CONECT 107 56 CONECT 108 57 CONECT 109 58 MASTER 0 0 0 0 0 0 0 0 109 0 242 0 END SMILES for NP0207145 (ciguatoxin ctx4b)[H]\C(C=C)=C(\[H])[C@]1([H])O[C@@]2([H])[C@]([H])(CC=C1)O[C@]1([H])C[C@]3([H])O[C@]4([H])C=C[C@]5([H])O[C@]6([H])C[C@@]([H])(O)[C@]7(C)O[C@]8([H])C[C@]([H])(C)C[C@]9([H])O[C@@]%10([H])[C@]([H])(C[C@@]9([H])O[C@@]8([H])C[C@@]7([H])O[C@@]6([H])C\C([H])=C([H])/C[C@@]5([H])O[C@@]4([H])C=C[C@@]3([H])O[C@@]1([H])[C@]2([H])O)O[C@]1([H])[C@@]([H])(C)[C@]([H])(C)[C@@]2(CCCO2)O[C@@]1([H])[C@@]([H])(O)[C@]%10([H])C INCHI for NP0207145 (ciguatoxin ctx4b)InChI=1S/C60H84O16/c1-7-8-13-34-14-11-17-41-56(65-34)53(63)57-49(69-41)26-43-40(72-57)21-20-38-39(67-43)19-18-37-35(66-38)15-9-10-16-36-45(68-37)28-50(61)59(6)51(71-36)29-46-47(75-59)25-30(2)24-42-44(70-46)27-48-54(73-42)32(4)52(62)58-55(74-48)31(3)33(5)60(76-58)22-12-23-64-60/h7-11,13-14,18-21,30-58,61-63H,1,12,15-17,22-29H2,2-6H3/b10-9-,13-8+/t30-,31+,32+,33+,34+,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60-/m1/s1 3D Structure for NP0207145 (ciguatoxin ctx4b) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H84O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1061.2994 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1060.57594 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(1E)-buta-1,3-dien-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0³,²⁷.0⁶,²⁵.0⁸,²².0¹⁰,²⁰.0¹²,¹⁸.0³⁴,⁵⁸.0³⁶,⁵⁶.0³⁸,⁵².0⁴⁰,⁵⁰.0⁴²,⁴⁷]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-19,48,59-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(1E)-buta-1,3-dien-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0³,²⁷.0⁶,²⁵.0⁸,²².0¹⁰,²⁰.0¹²,¹⁸.0³⁴,⁵⁸.0³⁶,⁵⁶.0³⁸,⁵².0⁴⁰,⁵⁰.0⁴²,⁴⁷]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-19,48,59-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]\C(C=C)=C(\[H])[C@]1([H])O[C@@]2([H])[C@]([H])(CC=C1)O[C@]1([H])C[C@]3([H])O[C@]4([H])C=C[C@]5([H])O[C@]6([H])C[C@@]([H])(O)[C@]7(C)O[C@]8([H])C[C@]([H])(C)C[C@]9([H])O[C@@]%10([H])[C@]([H])(C[C@@]9([H])O[C@@]8([H])C[C@@]7([H])O[C@@]6([H])C\C([H])=C([H])/C[C@@]5([H])O[C@@]4([H])C=C[C@@]3([H])O[C@@]1([H])[C@]2([H])O)O[C@]1([H])[C@@]([H])(C)[C@]([H])(C)[C@@]2(CCCO2)O[C@@]1([H])[C@@]([H])(O)[C@]%10([H])C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H84O16/c1-7-8-13-34-14-11-17-41-56(65-34)53(63)57-49(69-41)26-43-40(72-57)21-20-38-39(67-43)19-18-37-35(66-38)15-9-10-16-36-45(68-37)28-50(61)59(6)51(71-36)29-46-47(75-59)25-30(2)24-42-44(70-46)27-48-54(73-42)32(4)52(62)58-55(74-48)31(3)33(5)60(76-58)22-12-23-64-60/h7-11,13-14,18-21,30-58,61-63H,1,12,15-17,22-29H2,2-6H3/b10-9-,13-8+/t30-,31+,32+,33+,34+,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QFYRPKKCVYDHFZ-OAOKCRGNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as ciguatera toxins. These are lipid-soluble polyether compounds consisting of 13 to 14 rings fused by ether linkages into a most rigid ladder-like structure. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Ciguatera toxins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Ciguatera toxins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C16852 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 23252084 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 68281 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
