Showing NP-Card for 3-Hydroxy-7-oxociguatoxin (NP0335612)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 02:24:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 02:24:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0335612 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-Hydroxy-7-oxociguatoxin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-Hydroxy-7-oxociguatoxin 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 3-Hydroxy-7-oxociguatoxin. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0335612 (3-Hydroxy-7-oxociguatoxin)
Mrv2104 05262304572D
81 93 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
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
23.9503 -7.6151 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
26.1314 -7.5302 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
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
24.7397 -7.8546 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
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
26.7335 -6.9663 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
24.9270 -8.6581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1546 -6.4872 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
26 1 1 0 0 0 0
26 14 1 0 0 0 0
26 15 1 0 0 0 0
27 2 1 0 0 0 0
28 3 1 0 0 0 0
29 4 1 0 0 0 0
29 27 1 0 0 0 0
30 16 1 0 0 0 0
30 17 1 0 0 0 0
31 23 1 0 0 0 0
31 25 1 0 0 0 0
32 16 1 0 0 0 0
32 18 1 0 0 0 0
33 18 1 0 0 0 0
34 24 1 0 0 0 0
34 33 1 0 0 0 0
35 8 1 0 0 0 0
36 9 1 0 0 0 0
37 10 1 0 0 0 0
37 35 1 0 0 0 0
38 12 1 0 0 0 0
39 11 1 0 0 0 0
39 38 1 0 0 0 0
40 13 1 0 0 0 0
41 14 1 0 0 0 0
42 19 1 0 0 0 0
42 40 1 0 0 0 0
43 20 1 0 0 0 0
43 41 1 0 0 0 0
44 21 1 0 0 0 0
44 36 1 0 0 0 0
45 22 1 0 0 0 0
46 15 1 0 0 0 0
46 45 1 0 0 0 0
47 17 1 0 0 0 0
48 20 1 0 0 0 0
49 19 1 0 0 0 0
50 21 1 0 0 0 0
51 22 1 0 0 0 0
52 28 1 0 0 0 0
54 28 1 0 0 0 0
54 48 1 0 0 0 0
55 27 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 23 1 0 0 0 0
60 29 1 0 0 0 0
61 24 1 0 0 0 0
62 30 2 0 0 0 0
63 31 1 0 0 0 0
64 33 1 0 0 0 0
65 34 1 0 0 0 0
66 50 1 0 0 0 0
67 52 1 0 0 0 0
68 53 1 0 0 0 0
69 25 1 0 0 0 0
69 60 1 0 0 0 0
70 32 1 0 0 0 0
70 56 1 0 0 0 0
71 35 1 0 0 0 0
71 38 1 0 0 0 0
72 39 1 0 0 0 0
72 42 1 0 0 0 0
73 37 1 0 0 0 0
73 44 1 0 0 0 0
74 43 1 0 0 0 0
74 45 1 0 0 0 0
75 47 1 0 0 0 0
75 49 1 0 0 0 0
76 36 1 0 0 0 0
76 51 1 0 0 0 0
77 40 1 0 0 0 0
77 57 1 0 0 0 0
78 41 1 0 0 0 0
78 54 1 0 0 0 0
79 48 1 0 0 0 0
79 55 1 0 0 0 0
80 46 1 0 0 0 0
80 59 1 0 0 0 0
81 58 1 0 0 0 0
81 60 1 0 0 0 0
M END
3D SDF for NP0335612 (3-Hydroxy-7-oxociguatoxin)
Mrv2104 05262304572D
81 93 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
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
23.9503 -7.6151 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
26.1314 -7.5302 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
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
24.7397 -7.8546 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
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
26.7335 -6.9663 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
24.9270 -8.6581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1546 -6.4872 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
26 1 1 0 0 0 0
26 14 1 0 0 0 0
26 15 1 0 0 0 0
27 2 1 0 0 0 0
28 3 1 0 0 0 0
29 4 1 0 0 0 0
29 27 1 0 0 0 0
30 16 1 0 0 0 0
30 17 1 0 0 0 0
31 23 1 0 0 0 0
31 25 1 0 0 0 0
32 16 1 0 0 0 0
32 18 1 0 0 0 0
33 18 1 0 0 0 0
34 24 1 0 0 0 0
34 33 1 0 0 0 0
35 8 1 0 0 0 0
36 9 1 0 0 0 0
37 10 1 0 0 0 0
37 35 1 0 0 0 0
38 12 1 0 0 0 0
39 11 1 0 0 0 0
39 38 1 0 0 0 0
40 13 1 0 0 0 0
41 14 1 0 0 0 0
42 19 1 0 0 0 0
42 40 1 0 0 0 0
43 20 1 0 0 0 0
43 41 1 0 0 0 0
44 21 1 0 0 0 0
44 36 1 0 0 0 0
45 22 1 0 0 0 0
46 15 1 0 0 0 0
46 45 1 0 0 0 0
47 17 1 0 0 0 0
48 20 1 0 0 0 0
49 19 1 0 0 0 0
50 21 1 0 0 0 0
51 22 1 0 0 0 0
52 28 1 0 0 0 0
54 28 1 0 0 0 0
54 48 1 0 0 0 0
55 27 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 23 1 0 0 0 0
60 29 1 0 0 0 0
61 24 1 0 0 0 0
62 30 2 0 0 0 0
63 31 1 0 0 0 0
64 33 1 0 0 0 0
65 34 1 0 0 0 0
66 50 1 0 0 0 0
67 52 1 0 0 0 0
68 53 1 0 0 0 0
69 25 1 0 0 0 0
69 60 1 0 0 0 0
70 32 1 0 0 0 0
70 56 1 0 0 0 0
71 35 1 0 0 0 0
71 38 1 0 0 0 0
72 39 1 0 0 0 0
72 42 1 0 0 0 0
73 37 1 0 0 0 0
73 44 1 0 0 0 0
74 43 1 0 0 0 0
74 45 1 0 0 0 0
75 47 1 0 0 0 0
75 49 1 0 0 0 0
76 36 1 0 0 0 0
76 51 1 0 0 0 0
77 40 1 0 0 0 0
77 57 1 0 0 0 0
78 41 1 0 0 0 0
78 54 1 0 0 0 0
79 48 1 0 0 0 0
79 55 1 0 0 0 0
80 46 1 0 0 0 0
80 59 1 0 0 0 0
81 58 1 0 0 0 0
81 60 1 0 0 0 0
M END
> <DATABASE_ID>
NP0335612
> <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(CC(O)C(O)CO)OC1C%10O
> <INCHI_IDENTIFIER>
InChI=1/C60H88O21/c1-26-14-41-43(20-48-54(78-41)28(3)52(67)58-55(79-48)27(2)29(4)60(81-58)23-31(63)25-69-60)74-45-22-51-59(5,80-46(45)15-26)50(66)21-44-36(76-51)9-7-6-8-35-37(73-44)10-11-39-38(71-35)12-13-40-42(72-39)19-49-57(77-40)53(68)56-47(75-49)17-30(62)16-32(70-56)18-33(64)34(65)24-61/h6-7,10-13,26-29,31-58,61,63-68H,8-9,14-25H2,1-5H3/b7-6-
> <INCHI_KEY>
APFIPUUCQMNOEB-SREVYHEPNA-N
> <FORMULA>
C60H88O21
> <MOLECULAR_WEIGHT>
1145.343
> <EXACT_MASS>
1144.581809854
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
169
> <JCHEM_AVERAGE_POLARIZABILITY>
126.57194534316541
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(29Z)-4',19,48,59-tetrahydroxy-43,44,49,54,58-pentamethyl-16-(2,3,4-trihydroxybutyl)-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-trien-14-one
> <JCHEM_LOGP>
0.9989820413333363
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.252391038976658
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.76203027007364
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9720815890092807
> <JCHEM_POLAR_SURFACE_AREA>
278.66999999999996
> <JCHEM_REFRACTIVITY>
284.04159999999985
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(29Z)-4',19,48,59-tetrahydroxy-43,44,49,54,58-pentamethyl-16-(2,3,4-trihydroxybutyl)-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-trien-14-one
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0335612 (3-Hydroxy-7-oxociguatoxin)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 30.153 -17.860 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 31.688 -17.737 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 32.950 -13.715 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 34.486 -13.593 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 17.975 -22.772 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 20.816 -22.600 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 44.044 -16.737 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 44.707 -14.215 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 36.524 -17.195 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 16.793 -18.769 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 26.418 -19.345 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 21.505 -18.483 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 9.387 -15.379 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 48.779 -14.056 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 7.458 -16.956 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 19.431 -23.274 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 12.519 -16.112 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 13.328 -21.034 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 11.030 -15.720 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 43.182 -18.013 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 7.850 -15.466 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 43.583 -15.267 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 46.181 -14.662 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 47.305 -13.609 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 49.903 -13.004 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 43.958 -19.344 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 6.875 -14.274 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 46.530 -16.162 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 46.955 -12.109 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 25.568 -21.811 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 10.720 -21.046 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 39.831 -13.009 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 8.753 -17.788 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 42.147 -14.712 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 30.653 -14.435 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 33.986 -17.017 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 27.950 -17.760 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 19.187 -19.257 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 39.163 -17.581 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 23.703 -17.200 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 36.969 -14.148 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 15.789 -21.681 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 14.455 -17.763 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 22.854 -21.252 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 10.351 -18.299 0.000 0.00 0.00 O+0 CONECT 1 26 CONECT 2 27 CONECT 3 28 CONECT 4 29 CONECT 5 59 CONECT 6 7 8 CONECT 7 6 9 CONECT 8 6 35 CONECT 9 7 36 CONECT 10 11 37 CONECT 11 10 39 CONECT 12 13 38 CONECT 13 12 40 CONECT 14 26 41 CONECT 15 26 46 CONECT 16 30 32 CONECT 17 30 47 CONECT 18 32 33 CONECT 19 42 49 CONECT 20 43 48 CONECT 21 44 50 CONECT 22 45 51 CONECT 23 31 60 CONECT 24 34 61 CONECT 25 31 69 CONECT 26 1 14 15 CONECT 27 2 29 55 CONECT 28 3 52 54 CONECT 29 4 27 60 CONECT 30 16 17 62 CONECT 31 23 25 63 CONECT 32 16 18 70 CONECT 33 18 34 64 CONECT 34 24 33 65 CONECT 35 8 37 71 CONECT 36 9 44 76 CONECT 37 10 35 73 CONECT 38 12 39 71 CONECT 39 11 38 72 CONECT 40 13 42 77 CONECT 41 14 43 78 CONECT 42 19 40 72 CONECT 43 20 41 74 CONECT 44 21 36 73 CONECT 45 22 46 74 CONECT 46 15 45 80 CONECT 47 17 56 75 CONECT 48 20 54 79 CONECT 49 19 57 75 CONECT 50 21 59 66 CONECT 51 22 59 76 CONECT 52 28 58 67 CONECT 53 56 57 68 CONECT 54 28 48 78 CONECT 55 27 58 79 CONECT 56 47 53 70 CONECT 57 49 53 77 CONECT 58 52 55 81 CONECT 59 5 50 51 80 CONECT 60 23 29 69 81 CONECT 61 24 CONECT 62 30 CONECT 63 31 CONECT 64 33 CONECT 65 34 CONECT 66 50 CONECT 67 52 CONECT 68 53 CONECT 69 25 60 CONECT 70 32 56 CONECT 71 35 38 CONECT 72 39 42 CONECT 73 37 44 CONECT 74 43 45 CONECT 75 47 49 CONECT 76 36 51 CONECT 77 40 57 CONECT 78 41 54 CONECT 79 48 55 CONECT 80 46 59 CONECT 81 58 60 MASTER 0 0 0 0 0 0 0 0 81 0 186 0 END SMILES for NP0335612 (3-Hydroxy-7-oxociguatoxin)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(CC(O)C(O)CO)OC1C%10O INCHI for NP0335612 (3-Hydroxy-7-oxociguatoxin)InChI=1/C60H88O21/c1-26-14-41-43(20-48-54(78-41)28(3)52(67)58-55(79-48)27(2)29(4)60(81-58)23-31(63)25-69-60)74-45-22-51-59(5,80-46(45)15-26)50(66)21-44-36(76-51)9-7-6-8-35-37(73-44)10-11-39-38(71-35)12-13-40-42(72-39)19-49-57(77-40)53(68)56-47(75-49)17-30(62)16-32(70-56)18-33(64)34(65)24-61/h6-7,10-13,26-29,31-58,61,63-68H,8-9,14-25H2,1-5H3/b7-6- 3D Structure for NP0335612 (3-Hydroxy-7-oxociguatoxin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H88O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1145.3430 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1144.58181 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (29Z)-4',19,48,59-tetrahydroxy-43,44,49,54,58-pentamethyl-16-(2,3,4-trihydroxybutyl)-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-trien-14-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (29Z)-4',19,48,59-tetrahydroxy-43,44,49,54,58-pentamethyl-16-(2,3,4-trihydroxybutyl)-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-trien-14-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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(CC(O)C(O)CO)OC1C%10O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C60H88O21/c1-26-14-41-43(20-48-54(78-41)28(3)52(67)58-55(79-48)27(2)29(4)60(81-58)23-31(63)25-69-60)74-45-22-51-59(5,80-46(45)15-26)50(66)21-44-36(76-51)9-7-6-8-35-37(73-44)10-11-39-38(71-35)12-13-40-42(72-39)19-49-57(77-40)53(68)56-47(75-49)17-30(62)16-32(70-56)18-33(64)34(65)24-61/h6-7,10-13,26-29,31-58,61,63-68H,8-9,14-25H2,1-5H3/b7-6- | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | APFIPUUCQMNOEB-SREVYHEPNA-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 |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
