Showing metabocard for 7-Oxociguatoxin (HMDB0039389)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-12 00:49:16 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:56:11 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0039389 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 7-Oxociguatoxin | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 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. 7-Oxociguatoxin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 7-oxociguatoxin has been detected, but not quantified in, fishes. This could make 7-oxociguatoxin a potential biomarker for the consumption of these foods. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0039389 (7-Oxociguatoxin)
Mrv0541 05061311052D
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 2 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 MOL for HMDB0039389 (7-Oxociguatoxin)HMDB0039389
RDKit 3D
7-Oxociguatoxin
166178 0 0 0 0 0 0 0 0999 V2000
5.1050 4.8096 2.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2659 3.6129 1.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2593 3.9822 0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1308 2.8858 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2827 2.7622 0.9864 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3190 2.3163 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8339 1.0658 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5932 0.5044 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5110 1.5733 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3933 1.2578 0.6687 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2683 1.3243 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1915 0.3604 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0093 0.5579 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8081 -0.4690 -1.5844 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5315 -1.0751 -1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1878 -1.4483 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1117 -2.8294 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1697 -3.4364 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0846 -2.6974 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8633 -1.5851 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2125 -1.8340 -0.8032 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1271 -1.0538 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0949 -1.7813 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2880 -2.2483 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1677 -2.2526 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4848 -2.2180 -0.2921 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3412 -1.5367 -1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0432 -0.0641 -1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5161 0.1117 -1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9225 -1.1339 -1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6016 -1.0929 -1.9932 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8147 -0.2254 -1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7830 0.2491 -2.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4688 0.2625 -2.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5768 -0.1935 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3085 0.2325 -1.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4866 -0.0931 -2.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2739 1.0812 -2.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6177 2.1715 -1.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5189 3.4421 -2.4038 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0877 1.9129 -1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8517 1.8731 -2.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4617 2.8881 -0.5500 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8105 2.7594 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8963 3.2988 1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6031 0.7195 -0.2690 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9538 0.5550 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1036 0.3493 1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1222 -0.5945 1.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9290 -1.1130 2.9689 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3779 -1.0753 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6439 -0.1486 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0432 -0.2209 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.9938 0.3651 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.8350 1.1084 1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6114 1.4739 1.9166 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.6872 0.4617 2.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.9289 0.1066 2.0597 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.8503 -0.6583 -0.9639 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5228 -0.4936 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7579 -1.7945 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3728 -2.8300 -1.3154 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7869 0.1262 -0.7865 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0532 -0.7913 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6659 -2.0109 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7166 -2.6085 -1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1945 -2.9866 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8849 -4.1148 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1807 -2.2784 1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5366 -2.1136 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4279 -1.9578 1.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6340 -0.6010 2.2071 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5957 -2.5909 3.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4816 -3.1601 2.4457 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6789 -1.1333 1.9508 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1562 -0.2266 1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7215 1.0125 1.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7304 1.3212 2.7158 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6121 2.1869 0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7874 2.2391 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4695 5.5852 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1316 5.2075 2.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7427 4.4224 3.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7164 2.8177 2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8086 4.5732 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9725 4.7313 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5357 3.2663 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4475 3.1638 -0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4267 1.3895 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7205 0.4392 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3134 -0.4212 -0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2675 1.4444 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6524 0.9881 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5889 -0.6674 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9522 0.4576 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1278 0.7057 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6502 -1.9838 -2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5595 -0.7160 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1136 -1.1967 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5259 -3.4541 0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3481 -4.5047 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8576 -3.5047 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6581 -2.5216 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7547 -1.6990 0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6256 -0.3249 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7138 -1.9570 1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7263 -2.7476 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0024 -3.2102 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3496 -1.9383 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2485 0.3043 -2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1990 1.0344 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2660 0.1124 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4518 -1.3942 -2.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3109 0.6397 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2348 0.6348 -3.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9972 0.6736 -3.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9658 0.4520 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9494 -0.5327 -3.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1545 0.5892 -3.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2954 1.5335 -3.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0449 2.1655 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1948 3.3814 -3.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1570 0.8533 -3.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7324 2.5836 -2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2550 2.2667 -3.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3971 3.3001 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2116 4.1919 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4363 2.5524 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4157 1.5391 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1292 0.0665 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3501 1.3492 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2105 -1.2263 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1252 -2.1100 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2588 0.8785 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2809 -0.7808 -1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0119 0.2690 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.3839 2.1017 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4890 1.1568 2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.8783 1.1890 3.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1783 -0.4227 3.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.8803 -0.6773 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1897 -0.2318 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7586 -2.0655 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5233 -2.5601 -2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1964 -1.1578 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5468 -1.6189 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5048 -1.8302 -2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7887 -2.9410 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2442 -3.4207 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3894 -3.3903 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4999 -3.7797 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1299 -4.8662 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5240 -4.6456 0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6208 -1.2745 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8277 -3.0731 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4057 -2.4314 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6040 -0.1007 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2094 -3.3744 3.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3069 -1.8297 3.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9790 0.0669 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8001 0.8893 2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4302 2.0563 3.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7162 3.1081 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8956 3.2842 -0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6435 1.6150 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7074 2.0016 0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
44 45 1 0
28 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
52 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
7 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
69 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
77 79 1 0
79 80 1 0
45 2 1 0
60 47 1 0
76 64 1 0
9 4 1 0
44 11 1 0
74 69 1 0
79 6 1 0
41 13 1 0
37 15 1 0
35 20 1 0
32 22 1 0
30 25 1 0
61 27 1 0
1 81 1 0
1 82 1 0
1 83 1 0
2 84 1 0
3 85 1 0
3 86 1 0
4 87 1 0
6 88 1 0
7 89 1 0
8 90 1 0
8 91 1 0
9 92 1 0
11 93 1 0
12 94 1 0
12 95 1 0
13 96 1 0
15 97 1 0
16 98 1 0
16 99 1 0
17100 1 0
18101 1 0
19102 1 0
19103 1 0
20104 1 0
22105 1 0
23106 1 0
24107 1 0
25108 1 0
27109 1 0
28110 1 0
29111 1 0
29112 1 0
30113 1 0
32114 1 0
33115 1 0
34116 1 0
35117 1 0
37118 1 0
38119 1 0
38120 1 0
39121 1 0
40122 1 0
42123 1 0
42124 1 0
42125 1 0
44126 1 0
45127 1 0
45128 1 0
47129 1 0
48130 1 0
48131 1 0
51132 1 0
51133 1 0
52134 1 0
53135 1 0
54136 1 0
55137 1 0
56138 1 0
57139 1 0
57140 1 0
58141 1 0
60142 1 0
61143 1 0
62144 1 0
64145 1 0
65146 1 0
66147 1 0
66148 1 0
66149 1 0
67150 1 0
68151 1 0
68152 1 0
68153 1 0
70154 1 0
70155 1 0
71156 1 0
72157 1 0
73158 1 0
73159 1 0
76160 1 0
77161 1 0
78162 1 0
79163 1 0
80164 1 0
80165 1 0
80166 1 0
M END
3D SDF for HMDB0039389 (7-Oxociguatoxin)
Mrv0541 05061311052D
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 2 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>
HMDB0039389
> <DATABASE_NAME>
hmdb
> <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=1S/C60H86O20/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/h6-7,10-15,27-31,33-58,61-62,64-67H,8-9,16-26H2,1-5H3/b7-6-,11-10-
> <INCHI_KEY>
UNXJZYZQFRPZGK-QOXWLJPHSA-N
> <FORMULA>
C60H86O20
> <MOLECULAR_WEIGHT>
1127.3128
> <EXACT_MASS>
1126.571245192
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
124.95614318223821
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(29Z)-16-[(1Z)-3,4-dihydroxybut-1-en-1-yl]-4',19,48,59-tetrahydroxy-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0³,²⁷.0⁶,²⁵.0⁸,²².0¹⁰,²⁰.0¹²,¹⁸.0³⁴,⁵⁸.0³⁶,⁵⁶.0³⁸,⁵².0⁴⁰,⁵⁰.0⁴²,⁴⁷]hexacontane-45,2'-oxolane]-4,23,29-trien-14-one
> <ALOGPS_LOGP>
1.36
> <JCHEM_LOGP>
2.0965729176666663
> <ALOGPS_LOGS>
-4.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.441087668548896
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.867347080516534
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9539925516853316
> <JCHEM_POLAR_SURFACE_AREA>
258.4399999999999
> <JCHEM_REFRACTIVITY>
283.53229999999985
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.53e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(29Z)-16-[(1Z)-3,4-dihydroxybut-1-en-1-yl]-4',19,48,59-tetrahydroxy-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0³,²⁷.0⁶,²⁵.0⁸,²².0¹⁰,²⁰.0¹²,¹⁸.0³⁴,⁵⁸.0³⁶,⁵⁶.0³⁸,⁵².0⁴⁰,⁵⁰.0⁴²,⁴⁷]hexacontane-45,2'-oxolane]-4,23,29-trien-14-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0039389 (7-Oxociguatoxin)HMDB0039389
RDKit 3D
7-Oxociguatoxin
166178 0 0 0 0 0 0 0 0999 V2000
5.1050 4.8096 2.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2659 3.6129 1.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2593 3.9822 0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1308 2.8858 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2827 2.7622 0.9864 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3190 2.3163 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8339 1.0658 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5932 0.5044 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5110 1.5733 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3933 1.2578 0.6687 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2683 1.3243 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1915 0.3604 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0093 0.5579 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8081 -0.4690 -1.5844 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5315 -1.0751 -1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1878 -1.4483 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1117 -2.8294 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1697 -3.4364 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0846 -2.6974 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8633 -1.5851 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2125 -1.8340 -0.8032 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1271 -1.0538 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0949 -1.7813 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2880 -2.2483 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1677 -2.2526 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4848 -2.2180 -0.2921 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3412 -1.5367 -1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0432 -0.0641 -1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5161 0.1117 -1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9225 -1.1339 -1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6016 -1.0929 -1.9932 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8147 -0.2254 -1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7830 0.2491 -2.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4688 0.2625 -2.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5768 -0.1935 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3085 0.2325 -1.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4866 -0.0931 -2.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2739 1.0812 -2.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6177 2.1715 -1.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5189 3.4421 -2.4038 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0877 1.9129 -1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8517 1.8731 -2.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4617 2.8881 -0.5500 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8105 2.7594 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8963 3.2988 1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6031 0.7195 -0.2690 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9538 0.5550 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1036 0.3493 1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1222 -0.5945 1.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9290 -1.1130 2.9689 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3779 -1.0753 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6439 -0.1486 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0432 -0.2209 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.9938 0.3651 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.8350 1.1084 1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6114 1.4739 1.9166 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.6872 0.4617 2.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.9289 0.1066 2.0597 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.8503 -0.6583 -0.9639 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5228 -0.4936 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7579 -1.7945 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3728 -2.8300 -1.3154 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7869 0.1262 -0.7865 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0532 -0.7913 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6659 -2.0109 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7166 -2.6085 -1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1945 -2.9866 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8849 -4.1148 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1807 -2.2784 1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5366 -2.1136 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4279 -1.9578 1.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6340 -0.6010 2.2071 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5957 -2.5909 3.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4816 -3.1601 2.4457 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6789 -1.1333 1.9508 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1562 -0.2266 1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7215 1.0125 1.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7304 1.3212 2.7158 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6121 2.1869 0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7874 2.2391 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4695 5.5852 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1316 5.2075 2.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7427 4.4224 3.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7164 2.8177 2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8086 4.5732 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9725 4.7313 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5357 3.2663 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4475 3.1638 -0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4267 1.3895 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7205 0.4392 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3134 -0.4212 -0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2675 1.4444 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6524 0.9881 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5889 -0.6674 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9522 0.4576 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1278 0.7057 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6502 -1.9838 -2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5595 -0.7160 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1136 -1.1967 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5259 -3.4541 0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3481 -4.5047 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8576 -3.5047 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6581 -2.5216 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7547 -1.6990 0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6256 -0.3249 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7138 -1.9570 1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7263 -2.7476 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0024 -3.2102 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3496 -1.9383 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2485 0.3043 -2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1990 1.0344 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2660 0.1124 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4518 -1.3942 -2.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3109 0.6397 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2348 0.6348 -3.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9972 0.6736 -3.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9658 0.4520 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9494 -0.5327 -3.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1545 0.5892 -3.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2954 1.5335 -3.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0449 2.1655 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1948 3.3814 -3.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1570 0.8533 -3.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7324 2.5836 -2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2550 2.2667 -3.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3971 3.3001 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2116 4.1919 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4363 2.5524 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4157 1.5391 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1292 0.0665 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3501 1.3492 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2105 -1.2263 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1252 -2.1100 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2588 0.8785 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2809 -0.7808 -1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0119 0.2690 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.3839 2.1017 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4890 1.1568 2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.8783 1.1890 3.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1783 -0.4227 3.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.8803 -0.6773 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1897 -0.2318 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7586 -2.0655 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5233 -2.5601 -2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1964 -1.1578 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5468 -1.6189 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5048 -1.8302 -2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7887 -2.9410 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2442 -3.4207 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3894 -3.3903 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4999 -3.7797 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1299 -4.8662 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5240 -4.6456 0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6208 -1.2745 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8277 -3.0731 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4057 -2.4314 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6040 -0.1007 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2094 -3.3744 3.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3069 -1.8297 3.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9790 0.0669 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8001 0.8893 2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4302 2.0563 3.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7162 3.1081 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8956 3.2842 -0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6435 1.6150 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7074 2.0016 0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
44 45 1 0
28 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
52 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
7 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
69 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
77 79 1 0
79 80 1 0
45 2 1 0
60 47 1 0
76 64 1 0
9 4 1 0
44 11 1 0
74 69 1 0
79 6 1 0
41 13 1 0
37 15 1 0
35 20 1 0
32 22 1 0
30 25 1 0
61 27 1 0
1 81 1 0
1 82 1 0
1 83 1 0
2 84 1 0
3 85 1 0
3 86 1 0
4 87 1 0
6 88 1 0
7 89 1 0
8 90 1 0
8 91 1 0
9 92 1 0
11 93 1 0
12 94 1 0
12 95 1 0
13 96 1 0
15 97 1 0
16 98 1 0
16 99 1 0
17100 1 0
18101 1 0
19102 1 0
19103 1 0
20104 1 0
22105 1 0
23106 1 0
24107 1 0
25108 1 0
27109 1 0
28110 1 0
29111 1 0
29112 1 0
30113 1 0
32114 1 0
33115 1 0
34116 1 0
35117 1 0
37118 1 0
38119 1 0
38120 1 0
39121 1 0
40122 1 0
42123 1 0
42124 1 0
42125 1 0
44126 1 0
45127 1 0
45128 1 0
47129 1 0
48130 1 0
48131 1 0
51132 1 0
51133 1 0
52134 1 0
53135 1 0
54136 1 0
55137 1 0
56138 1 0
57139 1 0
57140 1 0
58141 1 0
60142 1 0
61143 1 0
62144 1 0
64145 1 0
65146 1 0
66147 1 0
66148 1 0
66149 1 0
67150 1 0
68151 1 0
68152 1 0
68153 1 0
70154 1 0
70155 1 0
71156 1 0
72157 1 0
73158 1 0
73159 1 0
76160 1 0
77161 1 0
78162 1 0
79163 1 0
80164 1 0
80165 1 0
80166 1 0
M END
PDB for HMDB0039389 (7-Oxociguatoxin)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 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 3D PDB for HMDB0039389 (7-Oxociguatoxin)COMPND HMDB0039389 HETATM 1 C1 UNL 1 5.105 4.810 2.683 1.00 0.00 C HETATM 2 C2 UNL 1 5.266 3.613 1.726 1.00 0.00 C HETATM 3 C3 UNL 1 6.259 3.982 0.692 1.00 0.00 C HETATM 4 C4 UNL 1 7.131 2.886 0.175 1.00 0.00 C HETATM 5 O1 UNL 1 8.283 2.762 0.986 1.00 0.00 O HETATM 6 C5 UNL 1 9.319 2.316 0.141 1.00 0.00 C HETATM 7 C6 UNL 1 8.834 1.066 -0.526 1.00 0.00 C HETATM 8 C7 UNL 1 7.593 0.504 0.184 1.00 0.00 C HETATM 9 C8 UNL 1 6.511 1.573 -0.052 1.00 0.00 C HETATM 10 O2 UNL 1 5.393 1.258 0.669 1.00 0.00 O HETATM 11 C9 UNL 1 4.268 1.324 -0.154 1.00 0.00 C HETATM 12 C10 UNL 1 3.192 0.360 0.221 1.00 0.00 C HETATM 13 C11 UNL 1 2.009 0.558 -0.703 1.00 0.00 C HETATM 14 O3 UNL 1 1.808 -0.469 -1.584 1.00 0.00 O HETATM 15 C12 UNL 1 0.532 -1.075 -1.496 1.00 0.00 C HETATM 16 C13 UNL 1 0.188 -1.448 -0.099 1.00 0.00 C HETATM 17 C14 UNL 1 -0.112 -2.829 0.216 1.00 0.00 C HETATM 18 C15 UNL 1 -1.170 -3.436 -0.271 1.00 0.00 C HETATM 19 C16 UNL 1 -2.085 -2.697 -1.168 1.00 0.00 C HETATM 20 C17 UNL 1 -2.863 -1.585 -0.568 1.00 0.00 C HETATM 21 O4 UNL 1 -4.212 -1.834 -0.803 1.00 0.00 O HETATM 22 C18 UNL 1 -5.127 -1.054 -0.187 1.00 0.00 C HETATM 23 C19 UNL 1 -6.095 -1.781 0.659 1.00 0.00 C HETATM 24 C20 UNL 1 -7.288 -2.248 0.434 1.00 0.00 C HETATM 25 C21 UNL 1 -8.168 -2.253 -0.736 1.00 0.00 C HETATM 26 O5 UNL 1 -9.485 -2.218 -0.292 1.00 0.00 O HETATM 27 C22 UNL 1 -10.341 -1.537 -1.112 1.00 0.00 C HETATM 28 C23 UNL 1 -10.043 -0.064 -1.220 1.00 0.00 C HETATM 29 C24 UNL 1 -8.516 0.112 -1.094 1.00 0.00 C HETATM 30 C25 UNL 1 -7.923 -1.134 -1.693 1.00 0.00 C HETATM 31 O6 UNL 1 -6.602 -1.093 -1.993 1.00 0.00 O HETATM 32 C26 UNL 1 -5.815 -0.225 -1.256 1.00 0.00 C HETATM 33 C27 UNL 1 -4.783 0.249 -2.227 1.00 0.00 C HETATM 34 C28 UNL 1 -3.469 0.262 -2.130 1.00 0.00 C HETATM 35 C29 UNL 1 -2.577 -0.194 -1.012 1.00 0.00 C HETATM 36 O7 UNL 1 -1.308 0.233 -1.118 1.00 0.00 O HETATM 37 C30 UNL 1 -0.487 -0.093 -2.115 1.00 0.00 C HETATM 38 C31 UNL 1 0.274 1.081 -2.753 1.00 0.00 C HETATM 39 C32 UNL 1 0.618 2.172 -1.806 1.00 0.00 C HETATM 40 O8 UNL 1 0.519 3.442 -2.404 1.00 0.00 O HETATM 41 C33 UNL 1 2.088 1.913 -1.426 1.00 0.00 C HETATM 42 C34 UNL 1 2.852 1.873 -2.699 1.00 0.00 C HETATM 43 O9 UNL 1 2.462 2.888 -0.550 1.00 0.00 O HETATM 44 C35 UNL 1 3.811 2.759 -0.154 1.00 0.00 C HETATM 45 C36 UNL 1 3.896 3.299 1.234 1.00 0.00 C HETATM 46 O10 UNL 1 -10.603 0.719 -0.269 1.00 0.00 O HETATM 47 C37 UNL 1 -11.954 0.555 -0.020 1.00 0.00 C HETATM 48 C38 UNL 1 -12.104 0.349 1.445 1.00 0.00 C HETATM 49 C39 UNL 1 -13.122 -0.594 1.869 1.00 0.00 C HETATM 50 O11 UNL 1 -12.929 -1.113 2.969 1.00 0.00 O HETATM 51 C40 UNL 1 -14.378 -1.075 1.236 1.00 0.00 C HETATM 52 C41 UNL 1 -14.644 -0.149 0.070 1.00 0.00 C HETATM 53 C42 UNL 1 -16.043 -0.221 -0.416 1.00 0.00 C HETATM 54 C43 UNL 1 -16.994 0.365 0.255 1.00 0.00 C HETATM 55 C44 UNL 1 -16.835 1.108 1.468 1.00 0.00 C HETATM 56 O12 UNL 1 -15.611 1.474 1.917 1.00 0.00 O HETATM 57 C45 UNL 1 -17.687 0.462 2.579 1.00 0.00 C HETATM 58 O13 UNL 1 -18.929 0.107 2.060 1.00 0.00 O HETATM 59 O14 UNL 1 -13.850 -0.658 -0.964 1.00 0.00 O HETATM 60 C46 UNL 1 -12.523 -0.494 -0.893 1.00 0.00 C HETATM 61 C47 UNL 1 -11.758 -1.795 -0.605 1.00 0.00 C HETATM 62 O15 UNL 1 -12.373 -2.830 -1.315 1.00 0.00 O HETATM 63 O16 UNL 1 9.787 0.126 -0.787 1.00 0.00 O HETATM 64 C48 UNL 1 10.053 -0.791 0.189 1.00 0.00 C HETATM 65 C49 UNL 1 10.666 -2.011 -0.514 1.00 0.00 C HETATM 66 C50 UNL 1 9.717 -2.608 -1.501 1.00 0.00 C HETATM 67 C51 UNL 1 11.195 -2.987 0.488 1.00 0.00 C HETATM 68 C52 UNL 1 11.885 -4.115 -0.220 1.00 0.00 C HETATM 69 C53 UNL 1 12.181 -2.278 1.383 1.00 0.00 C HETATM 70 C54 UNL 1 13.537 -2.114 0.755 1.00 0.00 C HETATM 71 C55 UNL 1 14.428 -1.958 1.991 1.00 0.00 C HETATM 72 O17 UNL 1 14.634 -0.601 2.207 1.00 0.00 O HETATM 73 C56 UNL 1 13.596 -2.591 3.062 1.00 0.00 C HETATM 74 O18 UNL 1 12.482 -3.160 2.446 1.00 0.00 O HETATM 75 O19 UNL 1 11.679 -1.133 1.951 1.00 0.00 O HETATM 76 C57 UNL 1 11.156 -0.227 1.064 1.00 0.00 C HETATM 77 C58 UNL 1 10.721 1.012 1.772 1.00 0.00 C HETATM 78 O20 UNL 1 11.730 1.321 2.716 1.00 0.00 O HETATM 79 C59 UNL 1 10.612 2.187 0.860 1.00 0.00 C HETATM 80 C60 UNL 1 11.787 2.239 -0.092 1.00 0.00 C HETATM 81 H1 UNL 1 4.470 5.585 2.219 1.00 0.00 H HETATM 82 H2 UNL 1 6.132 5.208 2.834 1.00 0.00 H HETATM 83 H3 UNL 1 4.743 4.422 3.635 1.00 0.00 H HETATM 84 H4 UNL 1 5.716 2.818 2.369 1.00 0.00 H HETATM 85 H5 UNL 1 5.809 4.573 -0.160 1.00 0.00 H HETATM 86 H6 UNL 1 6.973 4.731 1.157 1.00 0.00 H HETATM 87 H7 UNL 1 7.536 3.266 -0.812 1.00 0.00 H HETATM 88 H8 UNL 1 9.448 3.164 -0.597 1.00 0.00 H HETATM 89 H9 UNL 1 8.427 1.389 -1.533 1.00 0.00 H HETATM 90 H10 UNL 1 7.721 0.439 1.262 1.00 0.00 H HETATM 91 H11 UNL 1 7.313 -0.421 -0.320 1.00 0.00 H HETATM 92 H12 UNL 1 6.268 1.444 -1.149 1.00 0.00 H HETATM 93 H13 UNL 1 4.652 0.988 -1.162 1.00 0.00 H HETATM 94 H14 UNL 1 3.589 -0.667 0.056 1.00 0.00 H HETATM 95 H15 UNL 1 2.952 0.458 1.281 1.00 0.00 H HETATM 96 H16 UNL 1 1.128 0.706 -0.012 1.00 0.00 H HETATM 97 H17 UNL 1 0.650 -1.984 -2.150 1.00 0.00 H HETATM 98 H18 UNL 1 -0.560 -0.716 0.342 1.00 0.00 H HETATM 99 H19 UNL 1 1.114 -1.197 0.523 1.00 0.00 H HETATM 100 H20 UNL 1 0.526 -3.454 0.881 1.00 0.00 H HETATM 101 H21 UNL 1 -1.348 -4.505 0.011 1.00 0.00 H HETATM 102 H22 UNL 1 -2.858 -3.505 -1.446 1.00 0.00 H HETATM 103 H23 UNL 1 -1.658 -2.522 -2.172 1.00 0.00 H HETATM 104 H24 UNL 1 -2.755 -1.699 0.555 1.00 0.00 H HETATM 105 H25 UNL 1 -4.626 -0.325 0.481 1.00 0.00 H HETATM 106 H26 UNL 1 -5.714 -1.957 1.684 1.00 0.00 H HETATM 107 H27 UNL 1 -7.726 -2.748 1.319 1.00 0.00 H HETATM 108 H28 UNL 1 -8.002 -3.210 -1.313 1.00 0.00 H HETATM 109 H29 UNL 1 -10.350 -1.938 -2.169 1.00 0.00 H HETATM 110 H30 UNL 1 -10.249 0.304 -2.267 1.00 0.00 H HETATM 111 H31 UNL 1 -8.199 1.034 -1.621 1.00 0.00 H HETATM 112 H32 UNL 1 -8.266 0.112 -0.013 1.00 0.00 H HETATM 113 H33 UNL 1 -8.452 -1.394 -2.660 1.00 0.00 H HETATM 114 H34 UNL 1 -6.311 0.640 -0.834 1.00 0.00 H HETATM 115 H35 UNL 1 -5.235 0.635 -3.142 1.00 0.00 H HETATM 116 H36 UNL 1 -2.997 0.674 -3.015 1.00 0.00 H HETATM 117 H37 UNL 1 -2.966 0.452 -0.139 1.00 0.00 H HETATM 118 H38 UNL 1 -0.949 -0.533 -3.047 1.00 0.00 H HETATM 119 H39 UNL 1 1.154 0.589 -3.241 1.00 0.00 H HETATM 120 H40 UNL 1 -0.295 1.534 -3.590 1.00 0.00 H HETATM 121 H41 UNL 1 0.045 2.165 -0.864 1.00 0.00 H HETATM 122 H42 UNL 1 -0.195 3.381 -3.103 1.00 0.00 H HETATM 123 H43 UNL 1 3.157 0.853 -3.020 1.00 0.00 H HETATM 124 H44 UNL 1 3.732 2.584 -2.684 1.00 0.00 H HETATM 125 H45 UNL 1 2.255 2.267 -3.578 1.00 0.00 H HETATM 126 H46 UNL 1 4.397 3.300 -0.895 1.00 0.00 H HETATM 127 H47 UNL 1 3.212 4.192 1.282 1.00 0.00 H HETATM 128 H48 UNL 1 3.436 2.552 1.926 1.00 0.00 H HETATM 129 H49 UNL 1 -12.416 1.539 -0.337 1.00 0.00 H HETATM 130 H50 UNL 1 -11.129 0.066 1.939 1.00 0.00 H HETATM 131 H51 UNL 1 -12.350 1.349 1.910 1.00 0.00 H HETATM 132 H52 UNL 1 -15.211 -1.226 1.914 1.00 0.00 H HETATM 133 H53 UNL 1 -14.125 -2.110 0.851 1.00 0.00 H HETATM 134 H54 UNL 1 -14.259 0.878 0.211 1.00 0.00 H HETATM 135 H55 UNL 1 -16.281 -0.781 -1.358 1.00 0.00 H HETATM 136 H56 UNL 1 -18.012 0.269 -0.167 1.00 0.00 H HETATM 137 H57 UNL 1 -17.384 2.102 1.307 1.00 0.00 H HETATM 138 H58 UNL 1 -15.489 1.157 2.847 1.00 0.00 H HETATM 139 H59 UNL 1 -17.878 1.189 3.390 1.00 0.00 H HETATM 140 H60 UNL 1 -17.178 -0.423 3.006 1.00 0.00 H HETATM 141 H61 UNL 1 -18.880 -0.677 1.486 1.00 0.00 H HETATM 142 H62 UNL 1 -12.190 -0.232 -1.948 1.00 0.00 H HETATM 143 H63 UNL 1 -11.759 -2.065 0.447 1.00 0.00 H HETATM 144 H64 UNL 1 -12.523 -2.560 -2.248 1.00 0.00 H HETATM 145 H65 UNL 1 9.196 -1.158 0.755 1.00 0.00 H HETATM 146 H66 UNL 1 11.547 -1.619 -1.086 1.00 0.00 H HETATM 147 H67 UNL 1 9.505 -1.830 -2.275 1.00 0.00 H HETATM 148 H68 UNL 1 8.789 -2.941 -1.009 1.00 0.00 H HETATM 149 H69 UNL 1 10.244 -3.421 -2.027 1.00 0.00 H HETATM 150 H70 UNL 1 10.389 -3.390 1.124 1.00 0.00 H HETATM 151 H71 UNL 1 12.500 -3.780 -1.076 1.00 0.00 H HETATM 152 H72 UNL 1 11.130 -4.866 -0.589 1.00 0.00 H HETATM 153 H73 UNL 1 12.524 -4.646 0.509 1.00 0.00 H HETATM 154 H74 UNL 1 13.621 -1.275 0.066 1.00 0.00 H HETATM 155 H75 UNL 1 13.828 -3.073 0.300 1.00 0.00 H HETATM 156 H76 UNL 1 15.406 -2.431 1.836 1.00 0.00 H HETATM 157 H77 UNL 1 14.604 -0.101 1.339 1.00 0.00 H HETATM 158 H78 UNL 1 14.209 -3.374 3.581 1.00 0.00 H HETATM 159 H79 UNL 1 13.307 -1.830 3.815 1.00 0.00 H HETATM 160 H80 UNL 1 11.979 0.067 0.360 1.00 0.00 H HETATM 161 H81 UNL 1 9.800 0.889 2.369 1.00 0.00 H HETATM 162 H82 UNL 1 11.430 2.056 3.316 1.00 0.00 H HETATM 163 H83 UNL 1 10.716 3.108 1.508 1.00 0.00 H HETATM 164 H84 UNL 1 11.896 3.284 -0.453 1.00 0.00 H HETATM 165 H85 UNL 1 11.643 1.615 -0.992 1.00 0.00 H HETATM 166 H86 UNL 1 12.707 2.002 0.473 1.00 0.00 H CONECT 1 2 81 82 83 CONECT 2 3 45 84 CONECT 3 4 85 86 CONECT 4 5 9 87 CONECT 5 6 CONECT 6 7 79 88 CONECT 7 8 63 89 CONECT 8 9 90 91 CONECT 9 10 92 CONECT 10 11 CONECT 11 12 44 93 CONECT 12 13 94 95 CONECT 13 14 41 96 CONECT 14 15 CONECT 15 16 37 97 CONECT 16 17 98 99 CONECT 17 18 18 100 CONECT 18 19 101 CONECT 19 20 102 103 CONECT 20 21 35 104 CONECT 21 22 CONECT 22 23 32 105 CONECT 23 24 24 106 CONECT 24 25 107 CONECT 25 26 30 108 CONECT 26 27 CONECT 27 28 61 109 CONECT 28 29 46 110 CONECT 29 30 111 112 CONECT 30 31 113 CONECT 31 32 CONECT 32 33 114 CONECT 33 34 34 115 CONECT 34 35 116 CONECT 35 36 117 CONECT 36 37 CONECT 37 38 118 CONECT 38 39 119 120 CONECT 39 40 41 121 CONECT 40 122 CONECT 41 42 43 CONECT 42 123 124 125 CONECT 43 44 CONECT 44 45 126 CONECT 45 127 128 CONECT 46 47 CONECT 47 48 60 129 CONECT 48 49 130 131 CONECT 49 50 50 51 CONECT 51 52 132 133 CONECT 52 53 59 134 CONECT 53 54 54 135 CONECT 54 55 136 CONECT 55 56 57 137 CONECT 56 138 CONECT 57 58 139 140 CONECT 58 141 CONECT 59 60 CONECT 60 61 142 CONECT 61 62 143 CONECT 62 144 CONECT 63 64 CONECT 64 65 76 145 CONECT 65 66 67 146 CONECT 66 147 148 149 CONECT 67 68 69 150 CONECT 68 151 152 153 CONECT 69 70 74 75 CONECT 70 71 154 155 CONECT 71 72 73 156 CONECT 72 157 CONECT 73 74 158 159 CONECT 75 76 CONECT 76 77 160 CONECT 77 78 79 161 CONECT 78 162 CONECT 79 80 163 CONECT 80 164 165 166 END SMILES for HMDB0039389 (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(OC1C%10O)\C=C/C(O)CO INCHI for HMDB0039389 (7-Oxociguatoxin)InChI=1S/C60H86O20/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/h6-7,10-15,27-31,33-58,61-62,64-67H,8-9,16-26H2,1-5H3/b7-6-,11-10- 3D Structure for HMDB0039389 (7-Oxociguatoxin) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H86O20 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1127.3128 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1126.571245192 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (29Z)-16-[(1Z)-3,4-dihydroxybut-1-en-1-yl]-4',19,48,59-tetrahydroxy-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0³,²⁷.0⁶,²⁵.0⁸,²².0¹⁰,²⁰.0¹²,¹⁸.0³⁴,⁵⁸.0³⁶,⁵⁶.0³⁸,⁵².0⁴⁰,⁵⁰.0⁴²,⁴⁷]hexacontane-45,2'-oxolane]-4,23,29-trien-14-one | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (29Z)-16-[(1Z)-3,4-dihydroxybut-1-en-1-yl]-4',19,48,59-tetrahydroxy-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0³,²⁷.0⁶,²⁵.0⁸,²².0¹⁰,²⁰.0¹²,¹⁸.0³⁴,⁵⁸.0³⁶,⁵⁶.0³⁸,⁵².0⁴⁰,⁵⁰.0⁴²,⁴⁷]hexacontane-45,2'-oxolane]-4,23,29-trien-14-one | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 263336-55-6 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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=1S/C60H86O20/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/h6-7,10-15,27-31,33-58,61-62,64-67H,8-9,16-26H2,1-5H3/b7-6-,11-10- | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UNXJZYZQFRPZGK-QOXWLJPHSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB018959 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131752628 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
