Showing NP-Card for 1-Desulfoyessotoxin (NP0335350)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 01:11:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 01:11:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0335350 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 1-Desulfoyessotoxin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0335350 (1-Desulfoyessotoxin)
Mrv2104 05262303442D
74 84 0 0 0 0 999 V2000
-3.0409 10.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5868 10.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1107 1.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6402 6.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1247 8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0367 7.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0135 1.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2628 1.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9454 4.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2229 10.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9064 9.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7718 8.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4797 1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6959 2.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0463 8.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2976 1.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9227 2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0894 7.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2993 8.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4943 5.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8713 4.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9712 4.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2606 6.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9011 4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3605 5.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6320 6.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3445 3.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0883 9.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8247 2.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1778 6.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9529 3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5003 4.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1476 4.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6949 4.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3422 4.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8896 5.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5369 5.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8139 6.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3124 5.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0842 6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2177 3.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0831 4.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1071 3.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6905 3.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7315 6.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9485 5.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7161 3.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5816 3.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7635 4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6793 7.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3628 7.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2789 7.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7991 2.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2156 2.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4470 4.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1099 8.9899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2620 3.3622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3991 7.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3181 5.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6976 6.2668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4605 5.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7766 3.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0659 5.5314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1659 4.9359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6788 4.0866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0355 3.8054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7666 5.3274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4974 7.0647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8981 3.1486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4552 7.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6289 4.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5552 6.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5616 2.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0078 5.8142 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10 1 2 0 0 0 0
11 10 1 0 0 0 0
15 12 2 0 0 0 0
16 13 1 0 0 0 0
17 14 1 0 0 0 0
19 18 1 0 0 0 0
28 2 2 0 0 0 0
28 11 1 0 0 0 0
28 12 1 0 0 0 0
29 3 1 0 0 0 0
29 13 1 0 0 0 0
30 4 2 0 0 0 0
30 20 1 0 0 0 0
31 14 1 0 0 0 0
32 21 1 0 0 0 0
32 31 1 0 0 0 0
33 22 1 0 0 0 0
34 21 1 0 0 0 0
34 33 1 0 0 0 0
35 22 1 0 0 0 0
36 23 1 0 0 0 0
36 35 1 0 0 0 0
37 25 1 0 0 0 0
38 26 1 0 0 0 0
39 20 1 0 0 0 0
39 38 1 0 0 0 0
40 23 1 0 0 0 0
40 37 1 0 0 0 0
41 24 1 0 0 0 0
42 24 1 0 0 0 0
43 27 1 0 0 0 0
44 27 1 0 0 0 0
45 25 1 0 0 0 0
46 26 1 0 0 0 0
47 29 1 0 0 0 0
47 41 1 0 0 0 0
48 42 1 0 0 0 0
49 48 1 0 0 0 0
50 30 1 0 0 0 0
51 5 1 0 0 0 0
51 15 1 0 0 0 0
51 50 1 0 0 0 0
52 6 1 0 0 0 0
52 18 1 0 0 0 0
52 45 1 0 0 0 0
53 7 1 0 0 0 0
53 16 1 0 0 0 0
53 44 1 0 0 0 0
54 8 1 0 0 0 0
54 17 1 0 0 0 0
54 43 1 0 0 0 0
55 9 1 0 0 0 0
55 46 1 0 0 0 0
55 49 1 0 0 0 0
56 19 1 0 0 0 0
57 49 1 0 0 0 0
58 51 1 0 0 0 0
62 31 1 0 0 0 0
62 33 1 0 0 0 0
63 34 1 0 0 0 0
63 36 1 0 0 0 0
64 35 1 0 0 0 0
64 37 1 0 0 0 0
65 32 1 0 0 0 0
65 43 1 0 0 0 0
66 41 1 0 0 0 0
66 44 1 0 0 0 0
67 42 1 0 0 0 0
67 46 1 0 0 0 0
68 38 1 0 0 0 0
68 50 1 0 0 0 0
69 47 1 0 0 0 0
69 48 1 0 0 0 0
70 40 1 0 0 0 0
70 52 1 0 0 0 0
71 39 1 0 0 0 0
71 55 1 0 0 0 0
72 45 1 0 0 0 0
73 53 1 0 0 0 0
73 54 1 0 0 0 0
74 59 1 0 0 0 0
74 60 2 0 0 0 0
74 61 2 0 0 0 0
74 72 1 0 0 0 0
M END
3D SDF for NP0335350 (1-Desulfoyessotoxin)
Mrv2104 05262303442D
74 84 0 0 0 0 999 V2000
-3.0409 10.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5868 10.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1107 1.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6402 6.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1247 8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0367 7.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0135 1.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2628 1.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9454 4.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2229 10.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9064 9.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7718 8.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4797 1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6959 2.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0463 8.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2976 1.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9227 2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0894 7.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2993 8.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4943 5.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8713 4.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9712 4.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2606 6.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9011 4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3605 5.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6320 6.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3445 3.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0883 9.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8247 2.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1778 6.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9529 3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5003 4.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1476 4.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6949 4.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3422 4.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8896 5.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5369 5.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8139 6.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3124 5.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0842 6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2177 3.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0831 4.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1071 3.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6905 3.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7315 6.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9485 5.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7161 3.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5816 3.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7635 4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6793 7.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3628 7.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2789 7.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7991 2.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2156 2.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4470 4.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1099 8.9899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2620 3.3622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3991 7.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3181 5.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6976 6.2668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4605 5.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7766 3.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0659 5.5314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1659 4.9359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6788 4.0866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0355 3.8054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7666 5.3274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4974 7.0647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8981 3.1486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4552 7.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6289 4.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5552 6.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5616 2.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0078 5.8142 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10 1 2 0 0 0 0
11 10 1 0 0 0 0
15 12 2 0 0 0 0
16 13 1 0 0 0 0
17 14 1 0 0 0 0
19 18 1 0 0 0 0
28 2 2 0 0 0 0
28 11 1 0 0 0 0
28 12 1 0 0 0 0
29 3 1 0 0 0 0
29 13 1 0 0 0 0
30 4 2 0 0 0 0
30 20 1 0 0 0 0
31 14 1 0 0 0 0
32 21 1 0 0 0 0
32 31 1 0 0 0 0
33 22 1 0 0 0 0
34 21 1 0 0 0 0
34 33 1 0 0 0 0
35 22 1 0 0 0 0
36 23 1 0 0 0 0
36 35 1 0 0 0 0
37 25 1 0 0 0 0
38 26 1 0 0 0 0
39 20 1 0 0 0 0
39 38 1 0 0 0 0
40 23 1 0 0 0 0
40 37 1 0 0 0 0
41 24 1 0 0 0 0
42 24 1 0 0 0 0
43 27 1 0 0 0 0
44 27 1 0 0 0 0
45 25 1 0 0 0 0
46 26 1 0 0 0 0
47 29 1 0 0 0 0
47 41 1 0 0 0 0
48 42 1 0 0 0 0
49 48 1 0 0 0 0
50 30 1 0 0 0 0
51 5 1 0 0 0 0
51 15 1 0 0 0 0
51 50 1 0 0 0 0
52 6 1 0 0 0 0
52 18 1 0 0 0 0
52 45 1 0 0 0 0
53 7 1 0 0 0 0
53 16 1 0 0 0 0
53 44 1 0 0 0 0
54 8 1 0 0 0 0
54 17 1 0 0 0 0
54 43 1 0 0 0 0
55 9 1 0 0 0 0
55 46 1 0 0 0 0
55 49 1 0 0 0 0
56 19 1 0 0 0 0
57 49 1 0 0 0 0
58 51 1 0 0 0 0
62 31 1 0 0 0 0
62 33 1 0 0 0 0
63 34 1 0 0 0 0
63 36 1 0 0 0 0
64 35 1 0 0 0 0
64 37 1 0 0 0 0
65 32 1 0 0 0 0
65 43 1 0 0 0 0
66 41 1 0 0 0 0
66 44 1 0 0 0 0
67 42 1 0 0 0 0
67 46 1 0 0 0 0
68 38 1 0 0 0 0
68 50 1 0 0 0 0
69 47 1 0 0 0 0
69 48 1 0 0 0 0
70 40 1 0 0 0 0
70 52 1 0 0 0 0
71 39 1 0 0 0 0
71 55 1 0 0 0 0
72 45 1 0 0 0 0
73 53 1 0 0 0 0
73 54 1 0 0 0 0
74 59 1 0 0 0 0
74 60 2 0 0 0 0
74 61 2 0 0 0 0
74 72 1 0 0 0 0
M END
> <DATABASE_ID>
NP0335350
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCO)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C(=C)CC=C
> <INCHI_IDENTIFIER>
InChI=1/C55H82O18S/c1-10-11-28(2)12-15-51(5,58)50-30(4)20-39-38(68-50)26-46-55(9,71-39)49(57)48-42(67-46)24-41-47(69-48)29(3)13-16-53(7)44(66-41)27-43-54(8,73-53)17-14-31-32(65-43)21-34-33(62-31)22-35-36(63-34)23-40-37(64-35)25-45(72-74(59,60)61)52(6,70-40)18-19-56/h10,12,15,29,31-50,56-58H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,59,60,61)/b15-12+
> <INCHI_KEY>
STPLAPGVFWFJCX-NTCAYCPXNA-N
> <FORMULA>
C55H82O18S
> <MOLECULAR_WEIGHT>
1063.3
> <EXACT_MASS>
1062.522186974
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
156
> <JCHEM_AVERAGE_POLARIZABILITY>
115.95729358653625
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{34-hydroxy-40-[(3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13-(2-hydroxyethyl)-13,25,27,30,35-pentamethyl-39-methylidene-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0^{3,25}.0^{5,22}.0^{7,20}.0^{9,18}.0^{11,16}.0^{31,48}.0^{33,46}.0^{35,44}.0^{37,42}]nonatetracontan-14-yl}oxidanesulfonic acid
> <JCHEM_LOGP>
1.5473312299386863
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.820609561234589
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.682174796241954
> <JCHEM_PKA_STRONGEST_BASIC>
-2.4154211715669334
> <JCHEM_POLAR_SURFACE_AREA>
225.8199999999999
> <JCHEM_REFRACTIVITY>
265.6027999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
{34-hydroxy-40-[(3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13-(2-hydroxyethyl)-13,25,27,30,35-pentamethyl-39-methylidene-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0^{3,25}.0^{5,22}.0^{7,20}.0^{9,18}.0^{11,16}.0^{31,48}.0^{33,46}.0^{35,44}.0^{37,42}]nonatetracontan-14-yl}oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0335350 (1-Desulfoyessotoxin)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 -5.676 19.674 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.095 19.075 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 7.673 3.380 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.195 12.363 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.099 15.400 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 28.069 13.949 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 13.092 3.154 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 15.424 3.454 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 3.631 7.698 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.149 19.474 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.559 18.052 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.441 16.431 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 10.229 3.215 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 18.099 4.735 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 0.086 16.231 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 11.756 3.418 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 16.656 4.198 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 26.300 14.839 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 24.825 15.282 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 0.923 10.742 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 18.426 8.862 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 22.346 7.750 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 22.886 11.789 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 9.149 8.323 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 26.806 10.677 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4.913 11.566 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 13.710 7.106 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.031 17.853 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 9.006 4.151 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 0.332 12.164 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 18.579 6.199 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 17.734 7.486 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 20.809 7.662 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 19.964 8.950 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 23.039 9.126 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 22.194 10.413 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 25.269 10.589 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 3.386 11.765 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 2.450 10.543 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 24.424 11.877 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 9.740 6.901 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 7.622 8.522 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 15.133 6.518 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 12.489 6.167 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 27.499 12.053 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 5.504 10.144 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 8.803 5.678 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 6.686 7.299 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 5.159 7.499 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 1.268 13.387 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 0.677 14.809 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 26.654 13.340 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 12.692 4.641 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 15.336 4.991 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 4.568 8.921 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 24.472 16.781 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 4.222 6.276 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -0.745 14.218 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 28.594 10.008 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 31.169 11.698 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 30.726 9.566 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 20.116 6.287 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 20.656 10.325 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 24.576 9.214 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 16.200 7.628 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 11.266 7.103 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 7.031 9.944 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 2.795 13.187 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 7.276 5.877 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 25.116 13.252 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 3.041 9.120 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 29.036 12.141 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 14.115 4.053 0.000 0.00 0.00 O+0 HETATM 74 S UNK 0 29.881 10.853 0.000 0.00 0.00 S+0 CONECT 1 10 CONECT 2 28 CONECT 3 29 CONECT 4 30 CONECT 5 51 CONECT 6 52 CONECT 7 53 CONECT 8 54 CONECT 9 55 CONECT 10 1 11 CONECT 11 10 28 CONECT 12 15 28 CONECT 13 16 29 CONECT 14 17 31 CONECT 15 12 51 CONECT 16 13 53 CONECT 17 14 54 CONECT 18 19 52 CONECT 19 18 56 CONECT 20 30 39 CONECT 21 32 34 CONECT 22 33 35 CONECT 23 36 40 CONECT 24 41 42 CONECT 25 37 45 CONECT 26 38 46 CONECT 27 43 44 CONECT 28 2 11 12 CONECT 29 3 13 47 CONECT 30 4 20 50 CONECT 31 14 32 62 CONECT 32 21 31 65 CONECT 33 22 34 62 CONECT 34 21 33 63 CONECT 35 22 36 64 CONECT 36 23 35 63 CONECT 37 25 40 64 CONECT 38 26 39 68 CONECT 39 20 38 71 CONECT 40 23 37 70 CONECT 41 24 47 66 CONECT 42 24 48 67 CONECT 43 27 54 65 CONECT 44 27 53 66 CONECT 45 25 52 72 CONECT 46 26 55 67 CONECT 47 29 41 69 CONECT 48 42 49 69 CONECT 49 48 55 57 CONECT 50 30 51 68 CONECT 51 5 15 50 58 CONECT 52 6 18 45 70 CONECT 53 7 16 44 73 CONECT 54 8 17 43 73 CONECT 55 9 46 49 71 CONECT 56 19 CONECT 57 49 CONECT 58 51 CONECT 59 74 CONECT 60 74 CONECT 61 74 CONECT 62 31 33 CONECT 63 34 36 CONECT 64 35 37 CONECT 65 32 43 CONECT 66 41 44 CONECT 67 42 46 CONECT 68 38 50 CONECT 69 47 48 CONECT 70 40 52 CONECT 71 39 55 CONECT 72 45 74 CONECT 73 53 54 CONECT 74 59 60 61 72 MASTER 0 0 0 0 0 0 0 0 74 0 168 0 END SMILES for NP0335350 (1-Desulfoyessotoxin)CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCO)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C(=C)CC=C INCHI for NP0335350 (1-Desulfoyessotoxin)InChI=1/C55H82O18S/c1-10-11-28(2)12-15-51(5,58)50-30(4)20-39-38(68-50)26-46-55(9,71-39)49(57)48-42(67-46)24-41-47(69-48)29(3)13-16-53(7)44(66-41)27-43-54(8,73-53)17-14-31-32(65-43)21-34-33(62-31)22-35-36(63-34)23-40-37(64-35)25-45(72-74(59,60)61)52(6,70-40)18-19-56/h10,12,15,29,31-50,56-58H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,59,60,61)/b15-12+ 3D Structure for NP0335350 (1-Desulfoyessotoxin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H82O18S | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1063.3000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1062.52219 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {34-hydroxy-40-[(3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13-(2-hydroxyethyl)-13,25,27,30,35-pentamethyl-39-methylidene-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0^{3,25}.0^{5,22}.0^{7,20}.0^{9,18}.0^{11,16}.0^{31,48}.0^{33,46}.0^{35,44}.0^{37,42}]nonatetracontan-14-yl}oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | {34-hydroxy-40-[(3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13-(2-hydroxyethyl)-13,25,27,30,35-pentamethyl-39-methylidene-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0^{3,25}.0^{5,22}.0^{7,20}.0^{9,18}.0^{11,16}.0^{31,48}.0^{33,46}.0^{35,44}.0^{37,42}]nonatetracontan-14-yl}oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCO)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C(=C)CC=C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C55H82O18S/c1-10-11-28(2)12-15-51(5,58)50-30(4)20-39-38(68-50)26-46-55(9,71-39)49(57)48-42(67-46)24-41-47(69-48)29(3)13-16-53(7)44(66-41)27-43-54(8,73-53)17-14-31-32(65-43)21-34-33(62-31)22-35-36(63-34)23-40-37(64-35)25-45(72-74(59,60)61)52(6,70-40)18-19-56/h10,12,15,29,31-50,56-58H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,59,60,61)/b15-12+ | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | STPLAPGVFWFJCX-NTCAYCPXNA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
