Showing NP-Card for 6,7-Dihydro-7-hydroxyciguatoxin (NP0335070)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-10 23:45:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-10 23:45:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0335070 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 6,7-Dihydro-7-hydroxyciguatoxin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on 6,7-Dihydro-7-hydroxyciguatoxin. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0335070 (6,7-Dihydro-7-hydroxyciguatoxin)
Mrv2104 05262302172D
80 92 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
7.2873 -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
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
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
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
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
23.5949 -8.9662 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
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
5.0289 -8.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7165 -8.8976 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
10.4096 -12.4683 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
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
23.1333 -9.6500 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
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
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
21.7470 -9.1133 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
6.9238 -9.4271 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
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
25.9038 -9.7011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.3249 -9.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5491 -10.3626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6831 -7.6468 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
4.6893 -9.5295 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
10.2787 -10.3165 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
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
8 6 1 0 0 0 0
9 7 1 0 0 0 0
11 10 2 0 0 0 0
13 12 2 0 0 0 0
15 14 2 0 0 0 0
27 1 1 0 0 0 0
27 16 1 0 0 0 0
27 17 1 0 0 0 0
28 2 1 0 0 0 0
29 3 1 0 0 0 0
30 4 1 0 0 0 0
30 28 1 0 0 0 0
31 10 1 0 0 0 0
31 25 1 0 0 0 0
32 18 1 0 0 0 0
32 19 1 0 0 0 0
33 24 1 0 0 0 0
33 26 1 0 0 0 0
34 11 1 0 0 0 0
34 18 1 0 0 0 0
35 8 1 0 0 0 0
36 9 1 0 0 0 0
37 12 1 0 0 0 0
37 35 1 0 0 0 0
38 14 1 0 0 0 0
39 13 1 0 0 0 0
39 38 1 0 0 0 0
40 15 1 0 0 0 0
41 16 1 0 0 0 0
42 20 1 0 0 0 0
42 40 1 0 0 0 0
43 21 1 0 0 0 0
43 41 1 0 0 0 0
44 22 1 0 0 0 0
44 36 1 0 0 0 0
45 23 1 0 0 0 0
46 17 1 0 0 0 0
46 45 1 0 0 0 0
47 19 1 0 0 0 0
48 21 1 0 0 0 0
49 20 1 0 0 0 0
50 22 1 0 0 0 0
51 23 1 0 0 0 0
52 29 1 0 0 0 0
54 29 1 0 0 0 0
54 48 1 0 0 0 0
55 28 1 0 0 0 0
56 47 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 5 1 0 0 0 0
59 50 1 0 0 0 0
59 51 1 0 0 0 0
60 24 1 0 0 0 0
60 30 1 0 0 0 0
61 25 1 0 0 0 0
62 31 1 0 0 0 0
63 32 1 0 0 0 0
64 33 1 0 0 0 0
65 50 1 0 0 0 0
66 52 1 0 0 0 0
67 53 1 0 0 0 0
68 26 1 0 0 0 0
68 60 1 0 0 0 0
69 34 1 0 0 0 0
69 56 1 0 0 0 0
70 35 1 0 0 0 0
70 38 1 0 0 0 0
71 39 1 0 0 0 0
71 42 1 0 0 0 0
72 37 1 0 0 0 0
72 44 1 0 0 0 0
73 43 1 0 0 0 0
73 45 1 0 0 0 0
74 47 1 0 0 0 0
74 49 1 0 0 0 0
75 36 1 0 0 0 0
75 51 1 0 0 0 0
76 40 1 0 0 0 0
76 57 1 0 0 0 0
77 41 1 0 0 0 0
77 54 1 0 0 0 0
78 48 1 0 0 0 0
78 55 1 0 0 0 0
79 46 1 0 0 0 0
79 59 1 0 0 0 0
80 58 1 0 0 0 0
80 60 1 0 0 0 0
M END
3D SDF for NP0335070 (6,7-Dihydro-7-hydroxyciguatoxin)
Mrv2104 05262302172D
80 92 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
7.2873 -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
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
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
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
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
23.5949 -8.9662 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
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
5.0289 -8.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7165 -8.8976 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
10.4096 -12.4683 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
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
23.1333 -9.6500 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
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
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
21.7470 -9.1133 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
6.9238 -9.4271 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
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
25.9038 -9.7011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.3249 -9.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5491 -10.3626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6831 -7.6468 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
4.6893 -9.5295 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
10.2787 -10.3165 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
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
8 6 1 0 0 0 0
9 7 1 0 0 0 0
11 10 2 0 0 0 0
13 12 2 0 0 0 0
15 14 2 0 0 0 0
27 1 1 0 0 0 0
27 16 1 0 0 0 0
27 17 1 0 0 0 0
28 2 1 0 0 0 0
29 3 1 0 0 0 0
30 4 1 0 0 0 0
30 28 1 0 0 0 0
31 10 1 0 0 0 0
31 25 1 0 0 0 0
32 18 1 0 0 0 0
32 19 1 0 0 0 0
33 24 1 0 0 0 0
33 26 1 0 0 0 0
34 11 1 0 0 0 0
34 18 1 0 0 0 0
35 8 1 0 0 0 0
36 9 1 0 0 0 0
37 12 1 0 0 0 0
37 35 1 0 0 0 0
38 14 1 0 0 0 0
39 13 1 0 0 0 0
39 38 1 0 0 0 0
40 15 1 0 0 0 0
41 16 1 0 0 0 0
42 20 1 0 0 0 0
42 40 1 0 0 0 0
43 21 1 0 0 0 0
43 41 1 0 0 0 0
44 22 1 0 0 0 0
44 36 1 0 0 0 0
45 23 1 0 0 0 0
46 17 1 0 0 0 0
46 45 1 0 0 0 0
47 19 1 0 0 0 0
48 21 1 0 0 0 0
49 20 1 0 0 0 0
50 22 1 0 0 0 0
51 23 1 0 0 0 0
52 29 1 0 0 0 0
54 29 1 0 0 0 0
54 48 1 0 0 0 0
55 28 1 0 0 0 0
56 47 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 5 1 0 0 0 0
59 50 1 0 0 0 0
59 51 1 0 0 0 0
60 24 1 0 0 0 0
60 30 1 0 0 0 0
61 25 1 0 0 0 0
62 31 1 0 0 0 0
63 32 1 0 0 0 0
64 33 1 0 0 0 0
65 50 1 0 0 0 0
66 52 1 0 0 0 0
67 53 1 0 0 0 0
68 26 1 0 0 0 0
68 60 1 0 0 0 0
69 34 1 0 0 0 0
69 56 1 0 0 0 0
70 35 1 0 0 0 0
70 38 1 0 0 0 0
71 39 1 0 0 0 0
71 42 1 0 0 0 0
72 37 1 0 0 0 0
72 44 1 0 0 0 0
73 43 1 0 0 0 0
73 45 1 0 0 0 0
74 47 1 0 0 0 0
74 49 1 0 0 0 0
75 36 1 0 0 0 0
75 51 1 0 0 0 0
76 40 1 0 0 0 0
76 57 1 0 0 0 0
77 41 1 0 0 0 0
77 54 1 0 0 0 0
78 48 1 0 0 0 0
78 55 1 0 0 0 0
79 46 1 0 0 0 0
79 59 1 0 0 0 0
80 58 1 0 0 0 0
80 60 1 0 0 0 0
M END
> <DATABASE_ID>
NP0335070
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1C(C)C2(CC(O)CO2)OC2C1OC1CC3OC4CC5OC6C\C=C/CC7OC8C=CC9OC%10C(CC9OC8C=CC7OC6CC(O)C5(C)OC4CC(C)CC3OC1C(C)C2O)OC1CC(O)CC(OC1C%10O)\C=C/C(O)CO
> <INCHI_IDENTIFIER>
InChI=1/C60H88O20/c1-27-16-41-43(21-48-54(77-41)29(3)52(66)58-55(78-48)28(2)30(4)60(80-58)24-33(64)26-68-60)73-45-23-51-59(5,79-46(45)17-27)50(65)22-44-36(75-51)9-7-6-8-35-37(72-44)12-13-39-38(70-35)14-15-40-42(71-39)20-49-57(76-40)53(67)56-47(74-49)19-32(63)18-34(69-56)11-10-31(62)25-61/h6-7,10-15,27-58,61-67H,8-9,16-26H2,1-5H3/b7-6-,11-10-
> <INCHI_KEY>
GMAVVBHHYUTPNO-QOXWLJPHNA-N
> <FORMULA>
C60H88O20
> <MOLECULAR_WEIGHT>
1129.344
> <EXACT_MASS>
1128.586895234
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
168
> <JCHEM_AVERAGE_POLARIZABILITY>
125.630760226152
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <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]-4,23,29-triene-4',14,19,48,59-pentol
> <JCHEM_LOGP>
1.4316691840000022
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.434474361690869
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.865471329707068
> <JCHEM_PKA_STRONGEST_BASIC>
-2.765044121291856
> <JCHEM_POLAR_SURFACE_AREA>
261.5999999999999
> <JCHEM_REFRACTIVITY>
284.7811999999998
> <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]-4,23,29-triene-4',14,19,48,59-pentol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0335070 (6,7-Dihydro-7-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 13.603 -15.018 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 13.162 -22.565 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 10.624 -14.234 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 28.513 -13.901 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 24.890 -15.343 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 46.181 -14.662 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 44.707 -14.215 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 30.153 -17.860 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 31.688 -17.737 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 32.950 -13.715 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 34.486 -13.593 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 17.975 -22.772 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 20.816 -22.600 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 44.044 -16.737 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 41.647 -18.136 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 36.524 -17.195 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 16.793 -18.769 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 26.418 -19.345 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 21.505 -18.483 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 9.387 -15.379 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 48.004 -16.609 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 7.458 -16.956 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 19.431 -23.274 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 12.519 -16.112 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 13.328 -21.034 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 11.030 -15.720 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 46.530 -16.162 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 43.182 -18.013 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 7.850 -15.466 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 43.583 -15.267 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 29.323 -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 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 40.594 -17.011 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 11.840 -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 48.354 -18.109 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 45.406 -17.214 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 43.958 -19.344 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 6.875 -14.274 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 25.568 -21.811 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 10.720 -21.046 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 39.831 -13.009 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 8.753 -17.788 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 42.147 -14.712 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 30.653 -14.435 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 33.986 -17.017 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 27.950 -17.760 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 39.163 -17.581 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 23.703 -17.200 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 36.969 -14.148 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 15.789 -21.681 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 14.455 -17.763 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 22.854 -21.252 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 10.351 -18.299 0.000 0.00 0.00 O+0 CONECT 1 27 CONECT 2 28 CONECT 3 29 CONECT 4 30 CONECT 5 59 CONECT 6 7 8 CONECT 7 6 9 CONECT 8 6 35 CONECT 9 7 36 CONECT 10 11 31 CONECT 11 10 34 CONECT 12 13 37 CONECT 13 12 39 CONECT 14 15 38 CONECT 15 14 40 CONECT 16 27 41 CONECT 17 27 46 CONECT 18 32 34 CONECT 19 32 47 CONECT 20 42 49 CONECT 21 43 48 CONECT 22 44 50 CONECT 23 45 51 CONECT 24 33 60 CONECT 25 31 61 CONECT 26 33 68 CONECT 27 1 16 17 CONECT 28 2 30 55 CONECT 29 3 52 54 CONECT 30 4 28 60 CONECT 31 10 25 62 CONECT 32 18 19 63 CONECT 33 24 26 64 CONECT 34 11 18 69 CONECT 35 8 37 70 CONECT 36 9 44 75 CONECT 37 12 35 72 CONECT 38 14 39 70 CONECT 39 13 38 71 CONECT 40 15 42 76 CONECT 41 16 43 77 CONECT 42 20 40 71 CONECT 43 21 41 73 CONECT 44 22 36 72 CONECT 45 23 46 73 CONECT 46 17 45 79 CONECT 47 19 56 74 CONECT 48 21 54 78 CONECT 49 20 57 74 CONECT 50 22 59 65 CONECT 51 23 59 75 CONECT 52 29 58 66 CONECT 53 56 57 67 CONECT 54 29 48 77 CONECT 55 28 58 78 CONECT 56 47 53 69 CONECT 57 49 53 76 CONECT 58 52 55 80 CONECT 59 5 50 51 79 CONECT 60 24 30 68 80 CONECT 61 25 CONECT 62 31 CONECT 63 32 CONECT 64 33 CONECT 65 50 CONECT 66 52 CONECT 67 53 CONECT 68 26 60 CONECT 69 34 56 CONECT 70 35 38 CONECT 71 39 42 CONECT 72 37 44 CONECT 73 43 45 CONECT 74 47 49 CONECT 75 36 51 CONECT 76 40 57 CONECT 77 41 54 CONECT 78 48 55 CONECT 79 46 59 CONECT 80 58 60 MASTER 0 0 0 0 0 0 0 0 80 0 184 0 END SMILES for NP0335070 (6,7-Dihydro-7-hydroxyciguatoxin)CC1C(C)C2(CC(O)CO2)OC2C1OC1CC3OC4CC5OC6C\C=C/CC7OC8C=CC9OC%10C(CC9OC8C=CC7OC6CC(O)C5(C)OC4CC(C)CC3OC1C(C)C2O)OC1CC(O)CC(OC1C%10O)\C=C/C(O)CO INCHI for NP0335070 (6,7-Dihydro-7-hydroxyciguatoxin)InChI=1/C60H88O20/c1-27-16-41-43(21-48-54(77-41)29(3)52(66)58-55(78-48)28(2)30(4)60(80-58)24-33(64)26-68-60)73-45-23-51-59(5,79-46(45)17-27)50(65)22-44-36(75-51)9-7-6-8-35-37(72-44)12-13-39-38(70-35)14-15-40-42(71-39)20-49-57(76-40)53(67)56-47(74-49)19-32(63)18-34(69-56)11-10-31(62)25-61/h6-7,10-15,27-58,61-67H,8-9,16-26H2,1-5H3/b7-6-,11-10- 3D Structure for NP0335070 (6,7-Dihydro-7-hydroxyciguatoxin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H88O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1129.3440 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1128.58690 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]-4,23,29-triene-4',14,19,48,59-pentol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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]-4,23,29-triene-4',14,19,48,59-pentol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1C(C)C2(CC(O)CO2)OC2C1OC1CC3OC4CC5OC6C\C=C/CC7OC8C=CC9OC%10C(CC9OC8C=CC7OC6CC(O)C5(C)OC4CC(C)CC3OC1C(C)C2O)OC1CC(O)CC(OC1C%10O)\C=C/C(O)CO | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C60H88O20/c1-27-16-41-43(21-48-54(77-41)29(3)52(66)58-55(78-48)28(2)30(4)60(80-58)24-33(64)26-68-60)73-45-23-51-59(5,79-46(45)17-27)50(65)22-44-36(75-51)9-7-6-8-35-37(72-44)12-13-39-38(70-35)14-15-40-42(71-39)20-49-57(76-40)53(67)56-47(74-49)19-32(63)18-34(69-56)11-10-31(62)25-61/h6-7,10-15,27-58,61-67H,8-9,16-26H2,1-5H3/b7-6-,11-10- | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GMAVVBHHYUTPNO-QOXWLJPHNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
