Showing NP-Card for Pacific Ciguatoxin 2 (NP0336927)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 08:27:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 08:27:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0336927 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pacific Ciguatoxin 2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review a small amount of articles have been published on Pacific Ciguatoxin 2. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0336927 (Pacific Ciguatoxin 2)
Mrv2104 05262310592D
78 90 0 0 0 0 999 V2000
3.9131 -3.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2666 -2.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5407 -2.8639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2180 2.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9759 3.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0400 -3.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7184 -3.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2025 -2.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2821 -1.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7184 -1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9605 -0.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7661 -0.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8490 0.7659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5429 -1.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1382 -0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3329 -0.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0909 -1.4120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8490 2.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5749 2.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5749 1.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3802 1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5429 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4277 0.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9131 -1.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3462 -1.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6203 -1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8979 -1.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1364 -0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8468 -0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0887 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7673 0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0413 1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6846 1.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3276 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3276 -0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9737 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6996 -0.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1041 0.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9094 0.1194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5560 0.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2821 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0080 0.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0080 1.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7339 1.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5712 2.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9439 1.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1061 2.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9118 2.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3957 2.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8320 3.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1061 3.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6017 -0.6068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0413 -0.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1207 -1.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7673 -2.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8146 -2.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8146 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7339 0.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9737 1.1669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7792 1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1041 1.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9094 1.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5560 1.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2821 1.8928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1028 1.8928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4598 1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4598 0.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1028 0.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9116 0.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3128 1.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9116 1.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3957 2.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0708 3.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3448 3.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7018 2.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2178 4.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0232 4.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7673 -3.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
2 25 1 0 0 0 0
3 56 1 0 0 0 0
4 5 1 0 0 0 0
4 19 1 0 0 0 0
4 47 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 22 1 0 0 0 0
16 17 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 59 1 0 0 0 0
35 36 1 0 0 0 0
35 52 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 60 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 63 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 58 1 0 0 0 0
43 44 1 0 0 0 0
43 64 1 0 0 0 0
44 45 1 0 0 0 0
44 66 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 51 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 78 1 0 0 0 0
56 57 1 0 0 0 0
58 67 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
65 66 1 0 0 0 0
65 71 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 77 1 0 0 0 0
76 77 1 0 0 0 0
M END
3D SDF for NP0336927 (Pacific Ciguatoxin 2)
Mrv2104 05262310592D
78 90 0 0 0 0 999 V2000
3.9131 -3.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2666 -2.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5407 -2.8639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2180 2.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9759 3.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0400 -3.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7184 -3.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2025 -2.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2821 -1.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7184 -1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9605 -0.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7661 -0.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8490 0.7659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5429 -1.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1382 -0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3329 -0.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0909 -1.4120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8490 2.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5749 2.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5749 1.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3802 1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5429 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4277 0.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9131 -1.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3462 -1.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6203 -1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8979 -1.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1364 -0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8468 -0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0887 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7673 0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0413 1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6846 1.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3276 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3276 -0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9737 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6996 -0.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1041 0.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9094 0.1194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5560 0.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2821 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0080 0.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0080 1.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7339 1.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5712 2.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9439 1.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1061 2.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9118 2.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3957 2.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8320 3.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1061 3.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6017 -0.6068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0413 -0.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1207 -1.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7673 -2.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8146 -2.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8146 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7339 0.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9737 1.1669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7792 1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1041 1.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9094 1.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5560 1.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2821 1.8928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1028 1.8928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4598 1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4598 0.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1028 0.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9116 0.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3128 1.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9116 1.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3957 2.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0708 3.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3448 3.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7018 2.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2178 4.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0232 4.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7673 -3.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
2 25 1 0 0 0 0
3 56 1 0 0 0 0
4 5 1 0 0 0 0
4 19 1 0 0 0 0
4 47 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 22 1 0 0 0 0
16 17 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 59 1 0 0 0 0
35 36 1 0 0 0 0
35 52 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 60 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 63 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 58 1 0 0 0 0
43 44 1 0 0 0 0
43 64 1 0 0 0 0
44 45 1 0 0 0 0
44 66 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 51 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 78 1 0 0 0 0
56 57 1 0 0 0 0
58 67 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
65 66 1 0 0 0 0
65 71 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 77 1 0 0 0 0
76 77 1 0 0 0 0
M END
> <DATABASE_ID>
NP0336927
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1C(C)C2(CCCO2)OC2C1OC1CC3OC4CC5OC6C\C=C/CC7OC8C=CC9OC%10C(CC9OC8C=CC7OC6CC(O)C5(C)OC4CC(C)CC3OC1C(C)C2O)OC1CC=CC(OC1C%10O)\C=C/C(O)CO
> <INCHI_IDENTIFIER>
InChI=1/C60H86O18/c1-29-22-42-44(25-48-54(75-42)31(3)52(64)58-55(76-48)30(2)32(4)60(78-58)20-9-21-66-60)72-46-27-51-59(5,77-47(46)23-29)50(63)26-45-36(73-51)12-7-6-11-35-37(70-45)16-17-39-38(68-35)18-19-40-43(69-39)24-49-57(74-40)53(65)56-41(71-49)13-8-10-34(67-56)15-14-33(62)28-61/h6-8,10,14-19,29-58,61-65H,9,11-13,20-28H2,1-5H3/b7-6-,15-14-
> <INCHI_KEY>
RWSYPPRKMNWNII-HXDWTSBLNA-N
> <FORMULA>
C60H86O18
> <MOLECULAR_WEIGHT>
1095.33
> <EXACT_MASS>
1094.581415929
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
164
> <JCHEM_AVERAGE_POLARIZABILITY>
119.63741199568713
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <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-19,48,59-triol
> <JCHEM_LOGP>
3.466614291333335
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.488581365835769
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.88409808811731
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9539993342725523
> <JCHEM_POLAR_SURFACE_AREA>
221.13999999999996
> <JCHEM_REFRACTIVITY>
283.3675999999998
> <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-19,48,59-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0336927 (Pacific Ciguatoxin 2)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 7.304 -5.798 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 6.098 -4.746 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 4.743 -5.346 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 13.474 4.591 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 13.022 6.095 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 9.408 -7.301 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 8.808 -5.798 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 9.711 -4.746 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 9.860 -3.236 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 8.808 -2.036 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 9.260 -0.525 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 10.763 -0.074 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 10.918 1.430 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 14.080 -2.332 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 13.325 -0.977 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 11.821 -1.281 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 11.370 -2.636 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 10.918 4.437 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 12.273 3.836 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 12.273 2.178 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 13.776 1.881 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 14.080 0.378 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 15.732 0.074 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 7.304 -2.184 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 6.246 -3.236 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4.891 -2.488 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 3.543 -3.236 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 3.988 -1.429 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 1.581 -0.977 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 2.032 0.378 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 1.432 1.726 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 0.077 2.333 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.278 2.178 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.478 1.275 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.478 -0.229 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.684 -1.133 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.039 -0.829 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.794 0.526 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -7.298 0.223 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -8.505 1.126 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -9.860 0.378 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -11.215 1.126 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -11.215 2.630 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -12.570 3.533 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -12.266 5.043 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 14.829 2.933 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 15.131 4.437 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 16.635 4.288 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 17.539 5.495 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 16.486 6.695 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 15.131 5.947 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -1.123 -1.133 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 0.077 -1.732 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 0.225 -3.236 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 1.432 -4.294 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 3.387 -4.746 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 3.387 -8.204 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -12.570 0.378 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -3.684 2.178 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -5.188 1.881 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.794 3.236 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -7.298 3.688 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -8.505 2.630 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -9.860 3.533 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -15.125 3.533 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -13.925 2.785 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -13.925 1.126 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -15.125 0.223 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -16.635 0.674 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -17.384 2.030 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -16.635 3.385 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -17.539 4.591 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -16.932 6.095 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -15.577 6.547 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -14.377 5.495 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -13.473 8.204 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 -14.977 7.901 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 1.432 -6.249 0.000 0.00 0.00 O+0 CONECT 1 2 7 CONECT 2 1 3 25 CONECT 3 2 56 CONECT 4 5 19 47 CONECT 5 4 CONECT 6 7 CONECT 7 1 6 8 CONECT 8 7 9 CONECT 9 8 10 17 CONECT 10 9 11 24 CONECT 11 10 12 CONECT 12 11 13 16 CONECT 13 12 20 CONECT 14 15 CONECT 15 14 16 22 CONECT 16 12 15 17 CONECT 17 9 16 CONECT 18 19 CONECT 19 4 18 20 CONECT 20 13 19 21 CONECT 21 20 22 46 CONECT 22 15 21 23 CONECT 23 22 CONECT 24 10 25 CONECT 25 2 24 26 CONECT 26 25 27 CONECT 27 26 28 56 CONECT 28 27 29 CONECT 29 28 30 53 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 59 CONECT 35 34 36 52 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 60 CONECT 39 38 40 CONECT 40 39 41 63 CONECT 41 40 42 CONECT 42 41 43 58 CONECT 43 42 44 64 CONECT 44 43 45 66 CONECT 45 44 CONECT 46 21 47 CONECT 47 4 46 48 51 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 47 50 CONECT 52 35 53 CONECT 53 29 52 54 CONECT 54 53 55 CONECT 55 54 56 78 CONECT 56 3 27 55 57 CONECT 57 56 CONECT 58 42 67 CONECT 59 34 60 CONECT 60 38 59 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 40 62 64 CONECT 64 43 63 CONECT 65 66 71 CONECT 66 44 65 67 CONECT 67 58 66 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 65 70 72 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 77 CONECT 75 74 CONECT 76 77 CONECT 77 74 76 CONECT 78 55 MASTER 0 0 0 0 0 0 0 0 78 0 180 0 END SMILES for NP0336927 (Pacific Ciguatoxin 2)CC1C(C)C2(CCCO2)OC2C1OC1CC3OC4CC5OC6C\C=C/CC7OC8C=CC9OC%10C(CC9OC8C=CC7OC6CC(O)C5(C)OC4CC(C)CC3OC1C(C)C2O)OC1CC=CC(OC1C%10O)\C=C/C(O)CO INCHI for NP0336927 (Pacific Ciguatoxin 2)InChI=1/C60H86O18/c1-29-22-42-44(25-48-54(75-42)31(3)52(64)58-55(76-48)30(2)32(4)60(78-58)20-9-21-66-60)72-46-27-51-59(5,77-47(46)23-29)50(63)26-45-36(73-51)12-7-6-11-35-37(70-45)16-17-39-38(68-35)18-19-40-43(69-39)24-49-57(74-40)53(65)56-41(71-49)13-8-10-34(67-56)15-14-33(62)28-61/h6-8,10,14-19,29-58,61-65H,9,11-13,20-28H2,1-5H3/b7-6-,15-14- 3D Structure for NP0336927 (Pacific Ciguatoxin 2) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H86O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1095.3300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1094.58142 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-19,48,59-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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-19,48,59-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1C(C)C2(CCCO2)OC2C1OC1CC3OC4CC5OC6C\C=C/CC7OC8C=CC9OC%10C(CC9OC8C=CC7OC6CC(O)C5(C)OC4CC(C)CC3OC1C(C)C2O)OC1CC=CC(OC1C%10O)\C=C/C(O)CO | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C60H86O18/c1-29-22-42-44(25-48-54(75-42)31(3)52(64)58-55(76-48)30(2)32(4)60(78-58)20-9-21-66-60)72-46-27-51-59(5,77-47(46)23-29)50(63)26-45-36(73-51)12-7-6-11-35-37(70-45)16-17-39-38(68-35)18-19-40-43(69-39)24-49-57(74-40)53(65)56-41(71-49)13-8-10-34(67-56)15-14-33(62)28-61/h6-8,10,14-19,29-58,61-65H,9,11-13,20-28H2,1-5H3/b7-6-,15-14- | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RWSYPPRKMNWNII-HXDWTSBLNA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
