Showing NP-Card for 54-Deoxy-50-hydroxyciguatoxin (NP0335763)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 03:07:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 03:07:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0335763 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 54-Deoxy-50-hydroxyciguatoxin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 54-Deoxy-50-hydroxyciguatoxin 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. Based on a literature review very few articles have been published on 54-Deoxy-50-hydroxyciguatoxin. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0335763 (54-Deoxy-50-hydroxyciguatoxin)
Mrv2104 05262305392D
79 91 0 0 0 0 999 V2000
10.4596 -13.2918 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
7.5281 -8.5555 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
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
23.5949 -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
24.7397 -7.8546 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
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
24.3249 -9.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4096 -12.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1399 -11.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9087 -8.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9270 -8.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3481 -8.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7085 -8.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5012 -9.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5893 -8.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1904 -8.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4372 -8.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0383 -7.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7470 -9.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2682 -11.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9191 -8.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5371 -10.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1486 -9.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0587 -10.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4201 -11.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1862 -10.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3331 -8.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5098 -10.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3433 -9.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4393 -10.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2188 -7.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9173 -10.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8662 -8.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4523 -8.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3431 -10.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9238 -9.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7066 -8.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7046 -10.7011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3281 -9.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5122 -10.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7165 -8.8976 0.0000 O 0 0 0 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
6.7747 -7.8090 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
7 6 2 0 0 0 0
10 8 2 0 0 0 0
11 6 1 0 0 0 0
12 7 1 0 0 0 0
13 8 1 0 0 0 0
15 14 2 0 0 0 0
17 16 2 0 0 0 0
19 18 2 0 0 0 0
20 9 1 0 0 0 0
21 9 1 0 0 0 0
29 1 1 0 0 0 0
29 22 1 0 0 0 0
29 23 1 0 0 0 0
30 2 1 0 0 0 0
31 3 1 0 0 0 0
32 14 1 0 0 0 0
32 28 1 0 0 0 0
33 10 1 0 0 0 0
33 15 1 0 0 0 0
34 11 1 0 0 0 0
35 12 1 0 0 0 0
36 16 1 0 0 0 0
36 34 1 0 0 0 0
37 18 1 0 0 0 0
38 17 1 0 0 0 0
38 37 1 0 0 0 0
39 19 1 0 0 0 0
40 13 1 0 0 0 0
41 22 1 0 0 0 0
42 24 1 0 0 0 0
42 39 1 0 0 0 0
43 25 1 0 0 0 0
43 41 1 0 0 0 0
44 26 1 0 0 0 0
44 35 1 0 0 0 0
45 27 1 0 0 0 0
46 23 1 0 0 0 0
46 45 1 0 0 0 0
47 25 1 0 0 0 0
48 24 1 0 0 0 0
49 26 1 0 0 0 0
50 27 1 0 0 0 0
51 30 1 0 0 0 0
53 30 1 0 0 0 0
53 47 1 0 0 0 0
54 40 1 0 0 0 0
54 52 1 0 0 0 0
55 48 1 0 0 0 0
55 52 1 0 0 0 0
56 51 1 0 0 0 0
57 56 1 0 0 0 0
58 4 1 0 0 0 0
58 31 1 0 0 0 0
58 57 1 0 0 0 0
59 5 1 0 0 0 0
59 49 1 0 0 0 0
59 50 1 0 0 0 0
60 20 1 0 0 0 0
60 31 1 0 0 0 0
61 28 1 0 0 0 0
62 32 1 0 0 0 0
63 49 1 0 0 0 0
64 51 1 0 0 0 0
65 52 1 0 0 0 0
66 58 1 0 0 0 0
67 21 1 0 0 0 0
67 60 1 0 0 0 0
68 33 1 0 0 0 0
68 54 1 0 0 0 0
69 34 1 0 0 0 0
69 37 1 0 0 0 0
70 38 1 0 0 0 0
70 42 1 0 0 0 0
71 36 1 0 0 0 0
71 44 1 0 0 0 0
72 40 1 0 0 0 0
72 48 1 0 0 0 0
73 43 1 0 0 0 0
73 45 1 0 0 0 0
74 35 1 0 0 0 0
74 50 1 0 0 0 0
75 39 1 0 0 0 0
75 55 1 0 0 0 0
76 41 1 0 0 0 0
76 53 1 0 0 0 0
77 47 1 0 0 0 0
77 57 1 0 0 0 0
78 46 1 0 0 0 0
78 59 1 0 0 0 0
79 56 1 0 0 0 0
79 60 1 0 0 0 0
M END
3D SDF for NP0335763 (54-Deoxy-50-hydroxyciguatoxin)
Mrv2104 05262305392D
79 91 0 0 0 0 999 V2000
10.4596 -13.2918 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
7.5281 -8.5555 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
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
23.5949 -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
24.7397 -7.8546 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
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
24.3249 -9.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4096 -12.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1399 -11.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9087 -8.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9270 -8.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3481 -8.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7085 -8.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5012 -9.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5893 -8.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1904 -8.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4372 -8.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0383 -7.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7470 -9.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2682 -11.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9191 -8.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5371 -10.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1486 -9.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0587 -10.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4201 -11.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1862 -10.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3331 -8.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5098 -10.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3433 -9.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4393 -10.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2188 -7.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9173 -10.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8662 -8.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4523 -8.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3431 -10.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9238 -9.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7066 -8.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7046 -10.7011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3281 -9.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5122 -10.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7165 -8.8976 0.0000 O 0 0 0 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
6.7747 -7.8090 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
7 6 2 0 0 0 0
10 8 2 0 0 0 0
11 6 1 0 0 0 0
12 7 1 0 0 0 0
13 8 1 0 0 0 0
15 14 2 0 0 0 0
17 16 2 0 0 0 0
19 18 2 0 0 0 0
20 9 1 0 0 0 0
21 9 1 0 0 0 0
29 1 1 0 0 0 0
29 22 1 0 0 0 0
29 23 1 0 0 0 0
30 2 1 0 0 0 0
31 3 1 0 0 0 0
32 14 1 0 0 0 0
32 28 1 0 0 0 0
33 10 1 0 0 0 0
33 15 1 0 0 0 0
34 11 1 0 0 0 0
35 12 1 0 0 0 0
36 16 1 0 0 0 0
36 34 1 0 0 0 0
37 18 1 0 0 0 0
38 17 1 0 0 0 0
38 37 1 0 0 0 0
39 19 1 0 0 0 0
40 13 1 0 0 0 0
41 22 1 0 0 0 0
42 24 1 0 0 0 0
42 39 1 0 0 0 0
43 25 1 0 0 0 0
43 41 1 0 0 0 0
44 26 1 0 0 0 0
44 35 1 0 0 0 0
45 27 1 0 0 0 0
46 23 1 0 0 0 0
46 45 1 0 0 0 0
47 25 1 0 0 0 0
48 24 1 0 0 0 0
49 26 1 0 0 0 0
50 27 1 0 0 0 0
51 30 1 0 0 0 0
53 30 1 0 0 0 0
53 47 1 0 0 0 0
54 40 1 0 0 0 0
54 52 1 0 0 0 0
55 48 1 0 0 0 0
55 52 1 0 0 0 0
56 51 1 0 0 0 0
57 56 1 0 0 0 0
58 4 1 0 0 0 0
58 31 1 0 0 0 0
58 57 1 0 0 0 0
59 5 1 0 0 0 0
59 49 1 0 0 0 0
59 50 1 0 0 0 0
60 20 1 0 0 0 0
60 31 1 0 0 0 0
61 28 1 0 0 0 0
62 32 1 0 0 0 0
63 49 1 0 0 0 0
64 51 1 0 0 0 0
65 52 1 0 0 0 0
66 58 1 0 0 0 0
67 21 1 0 0 0 0
67 60 1 0 0 0 0
68 33 1 0 0 0 0
68 54 1 0 0 0 0
69 34 1 0 0 0 0
69 37 1 0 0 0 0
70 38 1 0 0 0 0
70 42 1 0 0 0 0
71 36 1 0 0 0 0
71 44 1 0 0 0 0
72 40 1 0 0 0 0
72 48 1 0 0 0 0
73 43 1 0 0 0 0
73 45 1 0 0 0 0
74 35 1 0 0 0 0
74 50 1 0 0 0 0
75 39 1 0 0 0 0
75 55 1 0 0 0 0
76 41 1 0 0 0 0
76 53 1 0 0 0 0
77 47 1 0 0 0 0
77 57 1 0 0 0 0
78 46 1 0 0 0 0
78 59 1 0 0 0 0
79 56 1 0 0 0 0
79 60 1 0 0 0 0
M END
> <DATABASE_ID>
NP0335763
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1C2(CCCO2)OC2C(OC3CC4OC5CC6OC7C\C=C/CC8OC9C=CC%10OC%11C(CC%10OC9C=CC8OC7CC(O)C6(C)OC5CC(C)CC4OC3C(C)C2O)OC2CC=CC(OC2C%11O)\C=C/C(O)CO)C1(C)O
> <INCHI_IDENTIFIER>
InChI=1/C60H86O19/c1-29-22-41-43(25-47-53(76-41)30(2)51(64)56-57(77-47)58(4,66)31(3)60(79-56)20-9-21-67-60)73-45-27-50-59(5,78-46(45)23-29)49(63)26-44-35(74-50)12-7-6-11-34-36(71-44)16-17-38-37(69-34)18-19-39-42(70-38)24-48-55(75-39)52(65)54-40(72-48)13-8-10-33(68-54)15-14-32(62)28-61/h6-8,10,14-19,29-57,61-66H,9,11-13,20-28H2,1-5H3/b7-6-,15-14-
> <INCHI_KEY>
WWCIRTDYOZROQE-HXDWTSBLNA-N
> <FORMULA>
C60H86O19
> <MOLECULAR_WEIGHT>
1111.329
> <EXACT_MASS>
1110.576330549
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
165
> <JCHEM_AVERAGE_POLARIZABILITY>
123.19570579644315
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(29Z)-16-[(1Z)-3,4-dihydroxybut-1-en-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0^{3,27}.0^{6,25}.0^{8,22}.0^{10,20}.0^{12,18}.0^{34,58}.0^{36,56}.0^{38,52}.0^{40,50}.0^{42,47}]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-19,43,48,59-tetrol
> <JCHEM_LOGP>
2.568393677333334
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.311480244821594
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.8048029610662
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9539993342725523
> <JCHEM_POLAR_SURFACE_AREA>
241.3699999999999
> <JCHEM_REFRACTIVITY>
284.5348999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(29Z)-16-[(1Z)-3,4-dihydroxybut-1-en-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0^{3,27}.0^{6,25}.0^{8,22}.0^{10,20}.0^{12,18}.0^{34,58}.0^{36,56}.0^{38,52}.0^{40,50}.0^{42,47}]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-19,43,48,59-tetrol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0335763 (54-Deoxy-50-hydroxyciguatoxin)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 19.525 -24.811 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 13.162 -22.565 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 10.624 -14.234 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 14.052 -15.970 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 24.285 -21.406 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 27.051 -13.418 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 25.620 -13.987 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 43.182 -18.013 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 7.458 -16.956 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 44.044 -16.737 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 28.513 -13.901 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 24.890 -15.343 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 41.647 -18.136 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 46.181 -14.662 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 44.707 -14.215 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 30.153 -17.860 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 31.688 -17.737 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 32.950 -13.715 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 34.486 -13.593 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 8.753 -17.788 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 7.850 -15.466 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 17.975 -22.772 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 20.816 -22.600 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 36.524 -17.195 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 16.793 -18.769 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 26.418 -19.345 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 21.505 -18.483 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 45.406 -17.214 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 19.431 -23.274 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 13.328 -21.034 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 11.030 -15.720 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 46.530 -16.162 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 43.583 -15.267 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 29.323 -15.212 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 25.202 -16.851 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 29.100 -16.736 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 32.089 -14.992 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 32.549 -16.461 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 35.538 -14.717 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 40.594 -17.011 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 17.301 -21.388 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 35.316 -16.241 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 17.803 -19.932 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 26.411 -17.805 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 20.643 -19.759 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 21.318 -21.144 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 15.281 -19.063 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 37.955 -16.626 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 25.218 -20.311 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 23.041 -18.591 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 12.020 -20.221 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 39.608 -14.533 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 14.779 -20.519 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 40.817 -15.488 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 38.178 -15.102 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 11.840 -18.691 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 12.924 -17.597 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 12.519 -16.112 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 45.756 -18.714 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 48.004 -16.609 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 25.568 -21.811 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 10.720 -21.046 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 39.831 -13.009 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 12.646 -14.577 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 9.387 -15.379 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 42.147 -14.712 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 30.653 -14.435 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 33.986 -17.017 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 27.950 -17.760 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 39.163 -17.581 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 19.187 -19.257 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 23.703 -17.200 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 36.969 -14.148 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 15.789 -21.681 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 14.455 -17.763 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 22.854 -21.252 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 10.351 -18.299 0.000 0.00 0.00 O+0 CONECT 1 29 CONECT 2 30 CONECT 3 31 CONECT 4 58 CONECT 5 59 CONECT 6 7 11 CONECT 7 6 12 CONECT 8 10 13 CONECT 9 20 21 CONECT 10 8 33 CONECT 11 6 34 CONECT 12 7 35 CONECT 13 8 40 CONECT 14 15 32 CONECT 15 14 33 CONECT 16 17 36 CONECT 17 16 38 CONECT 18 19 37 CONECT 19 18 39 CONECT 20 9 60 CONECT 21 9 67 CONECT 22 29 41 CONECT 23 29 46 CONECT 24 42 48 CONECT 25 43 47 CONECT 26 44 49 CONECT 27 45 50 CONECT 28 32 61 CONECT 29 1 22 23 CONECT 30 2 51 53 CONECT 31 3 58 60 CONECT 32 14 28 62 CONECT 33 10 15 68 CONECT 34 11 36 69 CONECT 35 12 44 74 CONECT 36 16 34 71 CONECT 37 18 38 69 CONECT 38 17 37 70 CONECT 39 19 42 75 CONECT 40 13 54 72 CONECT 41 22 43 76 CONECT 42 24 39 70 CONECT 43 25 41 73 CONECT 44 26 35 71 CONECT 45 27 46 73 CONECT 46 23 45 78 CONECT 47 25 53 77 CONECT 48 24 55 72 CONECT 49 26 59 63 CONECT 50 27 59 74 CONECT 51 30 56 64 CONECT 52 54 55 65 CONECT 53 30 47 76 CONECT 54 40 52 68 CONECT 55 48 52 75 CONECT 56 51 57 79 CONECT 57 56 58 77 CONECT 58 4 31 57 66 CONECT 59 5 49 50 78 CONECT 60 20 31 67 79 CONECT 61 28 CONECT 62 32 CONECT 63 49 CONECT 64 51 CONECT 65 52 CONECT 66 58 CONECT 67 21 60 CONECT 68 33 54 CONECT 69 34 37 CONECT 70 38 42 CONECT 71 36 44 CONECT 72 40 48 CONECT 73 43 45 CONECT 74 35 50 CONECT 75 39 55 CONECT 76 41 53 CONECT 77 47 57 CONECT 78 46 59 CONECT 79 56 60 MASTER 0 0 0 0 0 0 0 0 79 0 182 0 END SMILES for NP0335763 (54-Deoxy-50-hydroxyciguatoxin)CC1C2(CCCO2)OC2C(OC3CC4OC5CC6OC7C\C=C/CC8OC9C=CC%10OC%11C(CC%10OC9C=CC8OC7CC(O)C6(C)OC5CC(C)CC4OC3C(C)C2O)OC2CC=CC(OC2C%11O)\C=C/C(O)CO)C1(C)O INCHI for NP0335763 (54-Deoxy-50-hydroxyciguatoxin)InChI=1/C60H86O19/c1-29-22-41-43(25-47-53(76-41)30(2)51(64)56-57(77-47)58(4,66)31(3)60(79-56)20-9-21-67-60)73-45-27-50-59(5,78-46(45)23-29)49(63)26-44-35(74-50)12-7-6-11-34-36(71-44)16-17-38-37(69-34)18-19-39-42(70-38)24-48-55(75-39)52(65)54-40(72-48)13-8-10-33(68-54)15-14-32(62)28-61/h6-8,10,14-19,29-57,61-66H,9,11-13,20-28H2,1-5H3/b7-6-,15-14- 3D Structure for NP0335763 (54-Deoxy-50-hydroxyciguatoxin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H86O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1111.3290 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1110.57633 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (29Z)-16-[(1Z)-3,4-dihydroxybut-1-en-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0^{3,27}.0^{6,25}.0^{8,22}.0^{10,20}.0^{12,18}.0^{34,58}.0^{36,56}.0^{38,52}.0^{40,50}.0^{42,47}]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-19,43,48,59-tetrol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (29Z)-16-[(1Z)-3,4-dihydroxybut-1-en-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0^{3,27}.0^{6,25}.0^{8,22}.0^{10,20}.0^{12,18}.0^{34,58}.0^{36,56}.0^{38,52}.0^{40,50}.0^{42,47}]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-19,43,48,59-tetrol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1C2(CCCO2)OC2C(OC3CC4OC5CC6OC7C\C=C/CC8OC9C=CC%10OC%11C(CC%10OC9C=CC8OC7CC(O)C6(C)OC5CC(C)CC4OC3C(C)C2O)OC2CC=CC(OC2C%11O)\C=C/C(O)CO)C1(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C60H86O19/c1-29-22-41-43(25-47-53(76-41)30(2)51(64)56-57(77-47)58(4,66)31(3)60(79-56)20-9-21-67-60)73-45-27-50-59(5,78-46(45)23-29)49(63)26-44-35(74-50)12-7-6-11-34-36(71-44)16-17-38-37(69-34)18-19-39-42(70-38)24-48-55(75-39)52(65)54-40(72-48)13-8-10-33(68-54)15-14-32(62)28-61/h6-8,10,14-19,29-57,61-66H,9,11-13,20-28H2,1-5H3/b7-6-,15-14- | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WWCIRTDYOZROQE-HXDWTSBLNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | This compound 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
