Showing metabocard for 54-Deoxy-50-hydroxyciguatoxin (HMDB0039392)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-12 00:49:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:56:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0039392 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 54-Deoxy-50-hydroxyciguatoxin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 54-Deoxy-50-hydroxyciguatoxin 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. 54-Deoxy-50-hydroxyciguatoxin has been detected, but not quantified in, fishes. This could make 54-deoxy-50-hydroxyciguatoxin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 54-Deoxy-50-hydroxyciguatoxin. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0039392 (54-Deoxy-50-hydroxyciguatoxin)
Mrv0541 05061311052D
79 91 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
7.0513 -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
7.5281 -8.5555 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
23.1333 -9.6500 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
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15.2750 -7.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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22.3109 -9.7155 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
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18.4744 -7.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6893 -9.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.6296 -12.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
21.7470 -9.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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
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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
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6.9238 -9.4271 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
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
24.5122 -10.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7165 -8.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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21.3380 -6.9692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7747 -7.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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19.8049 -7.5791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.5453 -9.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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78 46 1 0 0 0 0
78 59 1 0 0 0 0
79 56 1 0 0 0 0
79 60 1 0 0 0 0
M END
3D MOL for HMDB0039392 (54-Deoxy-50-hydroxyciguatoxin)HMDB0039392
RDKit 3D
54-Deoxy-50-hydroxyciguatoxin
165177 0 0 0 0 0 0 0 0999 V2000
-5.4087 3.2709 -2.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4624 1.9737 -2.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9517 1.6128 -2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1674 0.1024 -2.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5147 -0.1081 -2.1756 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9078 -1.4014 -1.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4774 -1.6090 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9491 -1.7493 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4373 -0.4030 -0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1384 -0.5384 -1.2971 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1746 -0.0328 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8523 -0.1988 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9449 0.9874 -1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7351 0.9190 -1.5255 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3041 0.2257 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6286 -0.8170 -2.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2251 -2.0434 -1.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5022 -2.0803 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4167 -0.9141 -1.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7987 -0.3967 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6194 0.6877 -0.2826 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9298 1.3743 0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1008 2.2546 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3301 2.2940 1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9370 1.4625 2.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3392 1.6403 2.0691 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9102 1.3652 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1888 0.3073 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5763 -0.6850 1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6245 0.0059 1.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3509 -0.3106 1.5924 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3554 0.5258 2.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2223 -0.1861 2.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0450 -0.4660 2.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5888 -0.1348 0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6038 -0.9941 0.3872 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3390 -0.4467 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0320 0.4500 1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5655 0.4340 1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9724 0.7662 2.6717 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0896 1.4337 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2149 2.6960 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3370 1.8061 0.7672 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4160 1.3078 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0091 2.3502 -0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1192 -0.4008 -0.7044 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0790 0.4393 -1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7363 -0.2139 -2.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8421 0.6364 -2.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8503 1.1498 -2.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1602 1.0237 -0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5567 0.7110 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.0911 -1.6588 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.9586 -2.8688 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.3071 0.7878 1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.5624 1.9996 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0551 2.9903 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4601 -1.3222 3.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5633 1.1012 3.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9910 0.4492 3.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7628 -0.2784 4.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8852 -3.6840 3.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3257 -2.3158 4.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6463 -3.2964 3.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9895 -1.3274 3.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1300 -2.5553 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9613 -3.8192 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5138 -1.9766 -3.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0252 -0.2235 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3718 0.6116 -1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2167 0.1605 -3.1977 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
50 51 1 0
51 52 1 0
52 53 2 0
53 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
51 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
7 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
66 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
73 75 1 0
64 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
45 2 1 0
59 47 1 0
73 63 1 0
9 4 1 0
44 11 1 0
70 66 1 0
78 6 1 0
41 13 1 0
37 15 1 0
35 20 1 0
32 22 1 0
30 25 1 0
60 27 1 0
1 80 1 0
1 81 1 0
1 82 1 0
2 83 1 0
3 84 1 0
3 85 1 0
4 86 1 0
6 87 1 0
7 88 1 0
8 89 1 0
8 90 1 0
9 91 1 0
11 92 1 0
12 93 1 0
12 94 1 0
13 95 1 0
15 96 1 0
16 97 1 0
16 98 1 0
17 99 1 0
18100 1 0
19101 1 0
19102 1 0
20103 1 0
22104 1 0
23105 1 0
24106 1 0
25107 1 0
27108 1 0
28109 1 0
29110 1 0
29111 1 0
30112 1 0
32113 1 0
33114 1 0
34115 1 0
35116 1 0
37117 1 0
38118 1 0
38119 1 0
39120 1 0
40121 1 0
42122 1 0
42123 1 0
42124 1 0
44125 1 0
45126 1 0
45127 1 0
47128 1 0
48129 1 0
48130 1 0
49131 1 0
50132 1 0
51133 1 0
52134 1 0
53135 1 0
54136 1 0
55137 1 0
56138 1 0
56139 1 0
57140 1 0
59141 1 0
60142 1 0
61143 1 0
63144 1 0
64145 1 0
67146 1 0
67147 1 0
68148 1 0
68149 1 0
69150 1 0
69151 1 0
71152 1 0
72153 1 0
72154 1 0
72155 1 0
74156 1 0
74157 1 0
74158 1 0
75159 1 0
76160 1 0
77161 1 0
78162 1 0
79163 1 0
79164 1 0
79165 1 0
M END
3D SDF for HMDB0039392 (54-Deoxy-50-hydroxyciguatoxin)
Mrv0541 05061311052D
79 91 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
7.0513 -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
7.5281 -8.5555 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
23.1333 -9.6500 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
23.5949 -8.9662 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
22.3109 -9.7155 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
4.6893 -9.5295 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
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
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
24.3249 -9.2220 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
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
23.3481 -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
21.7470 -9.1133 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
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
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
6.9238 -9.4271 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
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
24.5122 -10.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7165 -8.8976 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
6.7747 -7.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0289 -8.2386 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
20.9804 -9.4183 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
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
10 8 2 0 0 0 0
11 6 1 0 0 0 0
12 7 1 0 0 0 0
13 8 1 0 0 0 0
15 14 2 0 0 0 0
17 16 2 0 0 0 0
19 18 2 0 0 0 0
20 9 1 0 0 0 0
21 9 1 0 0 0 0
29 1 1 0 0 0 0
29 22 1 0 0 0 0
29 23 1 0 0 0 0
30 2 1 0 0 0 0
31 3 1 0 0 0 0
32 14 1 0 0 0 0
32 28 1 0 0 0 0
33 10 1 0 0 0 0
33 15 1 0 0 0 0
34 11 1 0 0 0 0
35 12 1 0 0 0 0
36 16 1 0 0 0 0
36 34 1 0 0 0 0
37 18 1 0 0 0 0
38 17 1 0 0 0 0
38 37 1 0 0 0 0
39 19 1 0 0 0 0
40 13 1 0 0 0 0
41 22 1 0 0 0 0
42 24 1 0 0 0 0
42 39 1 0 0 0 0
43 25 1 0 0 0 0
43 41 1 0 0 0 0
44 26 1 0 0 0 0
44 35 1 0 0 0 0
45 27 1 0 0 0 0
46 23 1 0 0 0 0
46 45 1 0 0 0 0
47 25 1 0 0 0 0
48 24 1 0 0 0 0
49 26 1 0 0 0 0
50 27 1 0 0 0 0
51 30 1 0 0 0 0
53 30 1 0 0 0 0
53 47 1 0 0 0 0
54 40 1 0 0 0 0
54 52 1 0 0 0 0
55 48 1 0 0 0 0
55 52 1 0 0 0 0
56 51 1 0 0 0 0
57 56 1 0 0 0 0
58 4 1 0 0 0 0
58 31 1 0 0 0 0
58 57 1 0 0 0 0
59 5 1 0 0 0 0
59 49 1 0 0 0 0
59 50 1 0 0 0 0
60 20 1 0 0 0 0
60 31 1 0 0 0 0
61 28 1 0 0 0 0
62 32 1 0 0 0 0
63 49 1 0 0 0 0
64 51 1 0 0 0 0
65 52 1 0 0 0 0
66 58 1 0 0 0 0
67 21 1 0 0 0 0
67 60 1 0 0 0 0
68 33 1 0 0 0 0
68 54 1 0 0 0 0
69 34 1 0 0 0 0
69 37 1 0 0 0 0
70 38 1 0 0 0 0
70 42 1 0 0 0 0
71 36 1 0 0 0 0
71 44 1 0 0 0 0
72 40 1 0 0 0 0
72 48 1 0 0 0 0
73 43 1 0 0 0 0
73 45 1 0 0 0 0
74 35 1 0 0 0 0
74 50 1 0 0 0 0
75 39 1 0 0 0 0
75 55 1 0 0 0 0
76 41 1 0 0 0 0
76 53 1 0 0 0 0
77 47 1 0 0 0 0
77 57 1 0 0 0 0
78 46 1 0 0 0 0
78 59 1 0 0 0 0
79 56 1 0 0 0 0
79 60 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0039392
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1C2(CCCO2)OC2C(OC3CC4OC5CC6OC7C\C=C/CC8OC9C=CC%10OC%11C(CC%10OC9C=CC8OC7CC(O)C6(C)OC5CC(C)CC4OC3C(C)C2O)OC2CC=CC(OC2C%11O)\C=C/C(O)CO)C1(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C60H86O19/c1-29-22-41-43(25-47-53(76-41)30(2)51(64)56-57(77-47)58(4,66)31(3)60(79-56)20-9-21-67-60)73-45-27-50-59(5,78-46(45)23-29)49(63)26-44-35(74-50)12-7-6-11-34-36(71-44)16-17-38-37(69-34)18-19-39-42(70-38)24-48-55(75-39)52(65)54-40(72-48)13-8-10-33(68-54)15-14-32(62)28-61/h6-8,10,14-19,29-57,61-66H,9,11-13,20-28H2,1-5H3/b7-6-,15-14-
> <INCHI_KEY>
WWCIRTDYOZROQE-HXDWTSBLSA-N
> <FORMULA>
C60H86O19
> <MOLECULAR_WEIGHT>
1111.3134
> <EXACT_MASS>
1110.57633057
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
123.62371938411039
> <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]-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]-4,14,23,29-tetraene-19,43,48,59-tetrol
> <ALOGPS_LOGP>
2.26
> <JCHEM_LOGP>
2.568393677333334
> <ALOGPS_LOGS>
-4.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.311480244821595
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.804802961066198
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9539993342725523
> <JCHEM_POLAR_SURFACE_AREA>
241.3699999999999
> <JCHEM_REFRACTIVITY>
284.5348999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.72e-02 g/l
> <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[30.28.0.0³,²⁷.0⁶,²⁵.0⁸,²².0¹⁰,²⁰.0¹²,¹⁸.0³⁴,⁵⁸.0³⁶,⁵⁶.0³⁸,⁵².0⁴⁰,⁵⁰.0⁴²,⁴⁷]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-19,43,48,59-tetrol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0039392 (54-Deoxy-50-hydroxyciguatoxin)HMDB0039392
RDKit 3D
54-Deoxy-50-hydroxyciguatoxin
165177 0 0 0 0 0 0 0 0999 V2000
-5.4087 3.2709 -2.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4624 1.9737 -2.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9517 1.6128 -2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1674 0.1024 -2.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5147 -0.1081 -2.1756 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9078 -1.4014 -1.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4774 -1.6090 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9491 -1.7493 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4373 -0.4030 -0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1384 -0.5384 -1.2971 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1746 -0.0328 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8523 -0.1988 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9449 0.9874 -1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7351 0.9190 -1.5255 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3041 0.2257 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6286 -0.8170 -2.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2251 -2.0434 -1.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5022 -2.0803 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4167 -0.9141 -1.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7987 -0.3967 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6194 0.6877 -0.2826 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9298 1.3743 0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1008 2.2546 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3301 2.2940 1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9370 1.4625 2.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3392 1.6403 2.0691 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9102 1.3652 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1888 0.3073 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5763 -0.6850 1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6245 0.0059 1.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3509 -0.3106 1.5924 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3554 0.5258 2.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2223 -0.1861 2.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0450 -0.4660 2.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5888 -0.1348 0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6038 -0.9941 0.3872 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3390 -0.4467 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0320 0.4500 1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5655 0.4340 1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9724 0.7662 2.6717 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0896 1.4337 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2149 2.6960 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3370 1.8061 0.7672 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4160 1.3078 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0091 2.3502 -0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1192 -0.4008 -0.7044 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0790 0.4393 -1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7363 -0.2139 -2.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8421 0.6364 -2.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8503 1.1498 -2.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1602 1.0237 -0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5567 0.7110 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0230 -0.5202 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0911 -1.6588 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4831 -1.9772 0.5749 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9586 -2.8688 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9157 -3.1043 -0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2271 0.1956 -0.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0310 0.9000 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3071 0.7878 1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9649 1.4898 2.1126 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9588 -2.7272 0.1933 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0043 -2.5590 1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1464 -1.8842 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9753 -0.5206 0.3987 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2625 -0.0574 1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7699 0.0485 1.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1356 1.1983 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8438 1.9594 0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9063 1.3005 1.6992 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6734 -0.8424 2.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9630 0.1485 3.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6860 -1.8912 2.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6391 -2.9178 3.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4159 -1.2846 2.3617 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0978 -2.4018 -1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4899 -3.6530 -1.1205 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3712 -1.5204 -2.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0470 -0.1486 -2.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3756 3.6261 -2.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1407 3.9790 -2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6388 2.9813 -4.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8388 1.2816 -2.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4579 1.9951 -3.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3756 1.9919 -1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7044 -0.3470 -3.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3622 -2.1656 -2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6595 -0.6571 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6708 -2.5749 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5085 -1.9476 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6754 0.3157 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0908 -0.7530 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0285 -0.2457 -2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3708 -1.1709 -1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4812 1.8124 -1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2168 0.9039 -1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3455 -1.0910 -2.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2241 -0.3370 -3.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6415 -2.9574 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9248 -3.0055 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0829 -0.1558 -2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3695 -1.3380 -1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4232 -1.2162 0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0825 2.0112 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8348 2.9683 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9854 3.0408 0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6238 1.9151 3.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0491 2.2813 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4233 0.7211 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0599 -1.4568 0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4030 -1.2032 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8212 -0.4730 2.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7186 1.2549 2.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3665 -0.5077 3.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3873 -0.9946 2.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3532 0.9369 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3507 -1.3395 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3833 1.4520 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2793 0.0062 2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8517 -0.6030 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8447 1.2066 2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3628 2.6646 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9824 2.9398 1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8638 3.5417 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1655 1.1402 0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2779 3.2126 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9039 2.8622 -0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5238 1.3328 -1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1368 -1.2199 -2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9533 -0.2952 -3.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8107 0.8621 -4.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5324 1.7361 -2.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9505 2.0499 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2900 1.5196 -0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0840 -0.6867 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3896 -1.4632 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9623 -2.8259 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3145 -3.7665 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4862 -2.6665 -1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7529 -2.5549 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2240 2.0070 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2462 -0.2980 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4349 1.4493 2.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3995 -3.5922 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1107 -2.2322 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2993 -0.8792 1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8814 0.4055 2.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9760 1.7841 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4284 0.7434 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5624 1.9996 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0551 2.9903 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4601 -1.3222 3.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5633 1.1012 3.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9910 0.4492 3.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7628 -0.2784 4.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8852 -3.6840 3.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3257 -2.3158 4.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6463 -3.2964 3.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9895 -1.3274 3.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1300 -2.5553 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9613 -3.8192 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5138 -1.9766 -3.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0252 -0.2235 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3718 0.6116 -1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2167 0.1605 -3.1977 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
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29 30 1 0
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31 32 1 0
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33 34 2 0
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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
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48 49 1 0
49 50 2 0
50 51 1 0
51 52 1 0
52 53 2 0
53 54 1 0
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51 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
7 62 1 0
62 63 1 0
63 64 1 0
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73 63 1 0
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70 66 1 0
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32 22 1 0
30 25 1 0
60 27 1 0
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29110 1 0
29111 1 0
30112 1 0
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34115 1 0
35116 1 0
37117 1 0
38118 1 0
38119 1 0
39120 1 0
40121 1 0
42122 1 0
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44125 1 0
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45127 1 0
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48129 1 0
48130 1 0
49131 1 0
50132 1 0
51133 1 0
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53135 1 0
54136 1 0
55137 1 0
56138 1 0
56139 1 0
57140 1 0
59141 1 0
60142 1 0
61143 1 0
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71152 1 0
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74158 1 0
75159 1 0
76160 1 0
77161 1 0
78162 1 0
79163 1 0
79164 1 0
79165 1 0
M END
PDB for HMDB0039392 (54-Deoxy-50-hydroxyciguatoxin)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 13.162 -22.565 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 10.624 -14.234 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 14.052 -15.970 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 43.182 -18.013 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 7.458 -16.956 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 44.044 -16.737 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 28.513 -13.901 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 24.890 -15.343 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 41.647 -18.136 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 46.181 -14.662 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 44.707 -14.215 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 30.153 -17.860 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 31.688 -17.737 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 32.950 -13.715 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 34.486 -13.593 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 8.753 -17.788 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 7.850 -15.466 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 17.975 -22.772 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 20.816 -22.600 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 36.524 -17.195 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 16.793 -18.769 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 26.418 -19.345 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 21.505 -18.483 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 45.406 -17.214 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 19.431 -23.274 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 13.328 -21.034 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 11.030 -15.720 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 46.530 -16.162 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 43.583 -15.267 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 29.323 -15.212 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 25.202 -16.851 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 29.100 -16.736 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 32.089 -14.992 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 32.549 -16.461 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 35.538 -14.717 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 40.594 -17.011 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 15.281 -19.063 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 37.955 -16.626 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 25.218 -20.311 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 23.041 -18.591 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 12.020 -20.221 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 39.608 -14.533 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 14.779 -20.519 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 40.817 -15.488 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 38.178 -15.102 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 11.840 -18.691 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 12.924 -17.597 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 12.519 -16.112 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 45.756 -18.714 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 48.004 -16.609 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 25.568 -21.811 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 10.720 -21.046 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 39.831 -13.009 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 12.646 -14.577 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 9.387 -15.379 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 42.147 -14.712 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 30.653 -14.435 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 33.986 -17.017 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 27.950 -17.760 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 39.163 -17.581 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 23.703 -17.200 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 36.969 -14.148 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 15.789 -21.681 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 14.455 -17.763 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 22.854 -21.252 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 10.351 -18.299 0.000 0.00 0.00 O+0 CONECT 1 29 CONECT 2 30 CONECT 3 31 CONECT 4 58 CONECT 5 59 CONECT 6 7 11 CONECT 7 6 12 CONECT 8 10 13 CONECT 9 20 21 CONECT 10 8 33 CONECT 11 6 34 CONECT 12 7 35 CONECT 13 8 40 CONECT 14 15 32 CONECT 15 14 33 CONECT 16 17 36 CONECT 17 16 38 CONECT 18 19 37 CONECT 19 18 39 CONECT 20 9 60 CONECT 21 9 67 CONECT 22 29 41 CONECT 23 29 46 CONECT 24 42 48 CONECT 25 43 47 CONECT 26 44 49 CONECT 27 45 50 CONECT 28 32 61 CONECT 29 1 22 23 CONECT 30 2 51 53 CONECT 31 3 58 60 CONECT 32 14 28 62 CONECT 33 10 15 68 CONECT 34 11 36 69 CONECT 35 12 44 74 CONECT 36 16 34 71 CONECT 37 18 38 69 CONECT 38 17 37 70 CONECT 39 19 42 75 CONECT 40 13 54 72 CONECT 41 22 43 76 CONECT 42 24 39 70 CONECT 43 25 41 73 CONECT 44 26 35 71 CONECT 45 27 46 73 CONECT 46 23 45 78 CONECT 47 25 53 77 CONECT 48 24 55 72 CONECT 49 26 59 63 CONECT 50 27 59 74 CONECT 51 30 56 64 CONECT 52 54 55 65 CONECT 53 30 47 76 CONECT 54 40 52 68 CONECT 55 48 52 75 CONECT 56 51 57 79 CONECT 57 56 58 77 CONECT 58 4 31 57 66 CONECT 59 5 49 50 78 CONECT 60 20 31 67 79 CONECT 61 28 CONECT 62 32 CONECT 63 49 CONECT 64 51 CONECT 65 52 CONECT 66 58 CONECT 67 21 60 CONECT 68 33 54 CONECT 69 34 37 CONECT 70 38 42 CONECT 71 36 44 CONECT 72 40 48 CONECT 73 43 45 CONECT 74 35 50 CONECT 75 39 55 CONECT 76 41 53 CONECT 77 47 57 CONECT 78 46 59 CONECT 79 56 60 MASTER 0 0 0 0 0 0 0 0 79 0 182 0 END 3D PDB for HMDB0039392 (54-Deoxy-50-hydroxyciguatoxin)COMPND HMDB0039392 HETATM 1 C1 UNL 1 -5.409 3.271 -2.996 1.00 0.00 C HETATM 2 C2 UNL 1 -5.462 1.974 -2.154 1.00 0.00 C HETATM 3 C3 UNL 1 -6.952 1.613 -2.190 1.00 0.00 C HETATM 4 C4 UNL 1 -7.167 0.102 -2.189 1.00 0.00 C HETATM 5 O1 UNL 1 -8.515 -0.108 -2.176 1.00 0.00 O HETATM 6 C5 UNL 1 -8.908 -1.401 -1.837 1.00 0.00 C HETATM 7 C6 UNL 1 -8.477 -1.609 -0.402 1.00 0.00 C HETATM 8 C7 UNL 1 -6.949 -1.749 -0.485 1.00 0.00 C HETATM 9 C8 UNL 1 -6.437 -0.403 -0.946 1.00 0.00 C HETATM 10 O2 UNL 1 -5.138 -0.538 -1.297 1.00 0.00 O HETATM 11 C9 UNL 1 -4.175 -0.033 -0.497 1.00 0.00 C HETATM 12 C10 UNL 1 -2.852 -0.199 -1.235 1.00 0.00 C HETATM 13 C11 UNL 1 -1.945 0.987 -1.027 1.00 0.00 C HETATM 14 O3 UNL 1 -0.735 0.919 -1.525 1.00 0.00 O HETATM 15 C12 UNL 1 0.304 0.226 -1.137 1.00 0.00 C HETATM 16 C13 UNL 1 0.629 -0.817 -2.211 1.00 0.00 C HETATM 17 C14 UNL 1 1.225 -2.043 -1.697 1.00 0.00 C HETATM 18 C15 UNL 1 2.502 -2.080 -1.379 1.00 0.00 C HETATM 19 C16 UNL 1 3.417 -0.914 -1.510 1.00 0.00 C HETATM 20 C17 UNL 1 3.799 -0.397 -0.152 1.00 0.00 C HETATM 21 O4 UNL 1 4.619 0.688 -0.283 1.00 0.00 O HETATM 22 C18 UNL 1 4.930 1.374 0.857 1.00 0.00 C HETATM 23 C19 UNL 1 6.101 2.255 0.523 1.00 0.00 C HETATM 24 C20 UNL 1 7.330 2.294 1.016 1.00 0.00 C HETATM 25 C21 UNL 1 7.937 1.462 2.070 1.00 0.00 C HETATM 26 O5 UNL 1 9.339 1.640 2.069 1.00 0.00 O HETATM 27 C22 UNL 1 9.910 1.365 0.856 1.00 0.00 C HETATM 28 C23 UNL 1 9.189 0.307 0.052 1.00 0.00 C HETATM 29 C24 UNL 1 8.576 -0.685 1.018 1.00 0.00 C HETATM 30 C25 UNL 1 7.625 0.006 1.985 1.00 0.00 C HETATM 31 O6 UNL 1 6.351 -0.311 1.592 1.00 0.00 O HETATM 32 C26 UNL 1 5.355 0.526 2.025 1.00 0.00 C HETATM 33 C27 UNL 1 4.222 -0.186 2.675 1.00 0.00 C HETATM 34 C28 UNL 1 3.045 -0.466 2.126 1.00 0.00 C HETATM 35 C29 UNL 1 2.589 -0.135 0.744 1.00 0.00 C HETATM 36 O7 UNL 1 1.604 -0.994 0.387 1.00 0.00 O HETATM 37 C30 UNL 1 0.339 -0.447 0.184 1.00 0.00 C HETATM 38 C31 UNL 1 -0.032 0.450 1.332 1.00 0.00 C HETATM 39 C32 UNL 1 -1.565 0.434 1.387 1.00 0.00 C HETATM 40 O8 UNL 1 -1.972 0.766 2.672 1.00 0.00 O HETATM 41 C33 UNL 1 -2.090 1.434 0.408 1.00 0.00 C HETATM 42 C34 UNL 1 -1.215 2.696 0.525 1.00 0.00 C HETATM 43 O9 UNL 1 -3.337 1.806 0.767 1.00 0.00 O HETATM 44 C35 UNL 1 -4.416 1.308 0.075 1.00 0.00 C HETATM 45 C36 UNL 1 -5.009 2.350 -0.787 1.00 0.00 C HETATM 46 O10 UNL 1 10.119 -0.401 -0.704 1.00 0.00 O HETATM 47 C37 UNL 1 11.079 0.439 -1.278 1.00 0.00 C HETATM 48 C38 UNL 1 11.736 -0.214 -2.450 1.00 0.00 C HETATM 49 C39 UNL 1 12.842 0.636 -2.949 1.00 0.00 C HETATM 50 C40 UNL 1 13.850 1.150 -2.274 1.00 0.00 C HETATM 51 C41 UNL 1 14.160 1.024 -0.838 1.00 0.00 C HETATM 52 C42 UNL 1 15.557 0.711 -0.526 1.00 0.00 C HETATM 53 C43 UNL 1 16.023 -0.520 -0.427 1.00 0.00 C HETATM 54 C44 UNL 1 15.091 -1.659 -0.642 1.00 0.00 C HETATM 55 O11 UNL 1 14.483 -1.977 0.575 1.00 0.00 O HETATM 56 C45 UNL 1 15.959 -2.869 -0.998 1.00 0.00 C HETATM 57 O12 UNL 1 16.916 -3.104 -0.021 1.00 0.00 O HETATM 58 O13 UNL 1 13.227 0.196 -0.214 1.00 0.00 O HETATM 59 C46 UNL 1 12.031 0.900 -0.212 1.00 0.00 C HETATM 60 C47 UNL 1 11.307 0.788 1.128 1.00 0.00 C HETATM 61 O14 UNL 1 11.965 1.490 2.113 1.00 0.00 O HETATM 62 O15 UNL 1 -8.959 -2.727 0.193 1.00 0.00 O HETATM 63 C48 UNL 1 -10.004 -2.559 1.059 1.00 0.00 C HETATM 64 C49 UNL 1 -11.146 -1.884 0.298 1.00 0.00 C HETATM 65 O16 UNL 1 -10.975 -0.521 0.399 1.00 0.00 O HETATM 66 C50 UNL 1 -11.262 -0.057 1.652 1.00 0.00 C HETATM 67 C51 UNL 1 -12.770 0.049 1.914 1.00 0.00 C HETATM 68 C52 UNL 1 -13.136 1.198 1.013 1.00 0.00 C HETATM 69 C53 UNL 1 -11.844 1.959 0.922 1.00 0.00 C HETATM 70 O17 UNL 1 -10.906 1.301 1.699 1.00 0.00 O HETATM 71 C54 UNL 1 -10.673 -0.842 2.768 1.00 0.00 C HETATM 72 C55 UNL 1 -9.963 0.148 3.696 1.00 0.00 C HETATM 73 C56 UNL 1 -9.686 -1.891 2.345 1.00 0.00 C HETATM 74 C57 UNL 1 -9.639 -2.918 3.489 1.00 0.00 C HETATM 75 O18 UNL 1 -8.416 -1.285 2.362 1.00 0.00 O HETATM 76 C58 UNL 1 -11.098 -2.402 -1.104 1.00 0.00 C HETATM 77 O19 UNL 1 -10.490 -3.653 -1.121 1.00 0.00 O HETATM 78 C59 UNL 1 -10.371 -1.520 -2.061 1.00 0.00 C HETATM 79 C60 UNL 1 -11.047 -0.149 -2.146 1.00 0.00 C HETATM 80 H1 UNL 1 -4.376 3.626 -2.916 1.00 0.00 H HETATM 81 H2 UNL 1 -6.141 3.979 -2.555 1.00 0.00 H HETATM 82 H3 UNL 1 -5.639 2.981 -4.032 1.00 0.00 H HETATM 83 H4 UNL 1 -4.839 1.282 -2.708 1.00 0.00 H HETATM 84 H5 UNL 1 -7.458 1.995 -3.079 1.00 0.00 H HETATM 85 H6 UNL 1 -7.376 1.992 -1.238 1.00 0.00 H HETATM 86 H7 UNL 1 -6.704 -0.347 -3.083 1.00 0.00 H HETATM 87 H8 UNL 1 -8.362 -2.166 -2.440 1.00 0.00 H HETATM 88 H9 UNL 1 -8.659 -0.657 0.125 1.00 0.00 H HETATM 89 H10 UNL 1 -6.671 -2.575 -1.164 1.00 0.00 H HETATM 90 H11 UNL 1 -6.509 -1.948 0.495 1.00 0.00 H HETATM 91 H12 UNL 1 -6.675 0.316 -0.153 1.00 0.00 H HETATM 92 H13 UNL 1 -4.091 -0.753 0.378 1.00 0.00 H HETATM 93 H14 UNL 1 -3.028 -0.246 -2.353 1.00 0.00 H HETATM 94 H15 UNL 1 -2.371 -1.171 -1.010 1.00 0.00 H HETATM 95 H16 UNL 1 -2.481 1.812 -1.605 1.00 0.00 H HETATM 96 H17 UNL 1 1.217 0.904 -1.154 1.00 0.00 H HETATM 97 H18 UNL 1 -0.345 -1.091 -2.712 1.00 0.00 H HETATM 98 H19 UNL 1 1.224 -0.337 -3.041 1.00 0.00 H HETATM 99 H20 UNL 1 0.641 -2.957 -1.562 1.00 0.00 H HETATM 100 H21 UNL 1 2.925 -3.006 -0.998 1.00 0.00 H HETATM 101 H22 UNL 1 3.083 -0.156 -2.217 1.00 0.00 H HETATM 102 H23 UNL 1 4.370 -1.338 -1.949 1.00 0.00 H HETATM 103 H24 UNL 1 4.423 -1.216 0.314 1.00 0.00 H HETATM 104 H25 UNL 1 4.083 2.011 1.223 1.00 0.00 H HETATM 105 H26 UNL 1 5.835 2.968 -0.272 1.00 0.00 H HETATM 106 H27 UNL 1 7.985 3.041 0.588 1.00 0.00 H HETATM 107 H28 UNL 1 7.624 1.915 3.058 1.00 0.00 H HETATM 108 H29 UNL 1 10.049 2.281 0.271 1.00 0.00 H HETATM 109 H30 UNL 1 8.423 0.721 -0.608 1.00 0.00 H HETATM 110 H31 UNL 1 8.060 -1.457 0.406 1.00 0.00 H HETATM 111 H32 UNL 1 9.403 -1.203 1.541 1.00 0.00 H HETATM 112 H33 UNL 1 7.821 -0.473 2.979 1.00 0.00 H HETATM 113 H34 UNL 1 5.719 1.255 2.809 1.00 0.00 H HETATM 114 H35 UNL 1 4.366 -0.508 3.688 1.00 0.00 H HETATM 115 H36 UNL 1 2.387 -0.995 2.804 1.00 0.00 H HETATM 116 H37 UNL 1 2.353 0.937 0.625 1.00 0.00 H HETATM 117 H38 UNL 1 -0.351 -1.340 0.257 1.00 0.00 H HETATM 118 H39 UNL 1 0.383 1.452 1.288 1.00 0.00 H HETATM 119 H40 UNL 1 0.279 0.006 2.299 1.00 0.00 H HETATM 120 H41 UNL 1 -1.852 -0.603 1.204 1.00 0.00 H HETATM 121 H42 UNL 1 -2.845 1.207 2.643 1.00 0.00 H HETATM 122 H43 UNL 1 -0.363 2.665 -0.166 1.00 0.00 H HETATM 123 H44 UNL 1 -0.982 2.940 1.562 1.00 0.00 H HETATM 124 H45 UNL 1 -1.864 3.542 0.149 1.00 0.00 H HETATM 125 H46 UNL 1 -5.165 1.140 0.922 1.00 0.00 H HETATM 126 H47 UNL 1 -4.278 3.213 -0.870 1.00 0.00 H HETATM 127 H48 UNL 1 -5.904 2.862 -0.309 1.00 0.00 H HETATM 128 H49 UNL 1 10.524 1.333 -1.645 1.00 0.00 H HETATM 129 H50 UNL 1 12.137 -1.220 -2.197 1.00 0.00 H HETATM 130 H51 UNL 1 10.953 -0.295 -3.246 1.00 0.00 H HETATM 131 H52 UNL 1 12.811 0.862 -4.015 1.00 0.00 H HETATM 132 H53 UNL 1 14.532 1.736 -2.848 1.00 0.00 H HETATM 133 H54 UNL 1 13.951 2.050 -0.399 1.00 0.00 H HETATM 134 H55 UNL 1 16.290 1.520 -0.357 1.00 0.00 H HETATM 135 H56 UNL 1 17.084 -0.687 -0.190 1.00 0.00 H HETATM 136 H57 UNL 1 14.390 -1.463 -1.452 1.00 0.00 H HETATM 137 H58 UNL 1 13.962 -2.826 0.491 1.00 0.00 H HETATM 138 H59 UNL 1 15.315 -3.767 -1.123 1.00 0.00 H HETATM 139 H60 UNL 1 16.486 -2.666 -1.964 1.00 0.00 H HETATM 140 H61 UNL 1 16.753 -2.555 0.802 1.00 0.00 H HETATM 141 H62 UNL 1 12.224 2.007 -0.324 1.00 0.00 H HETATM 142 H63 UNL 1 11.246 -0.298 1.369 1.00 0.00 H HETATM 143 H64 UNL 1 11.435 1.449 2.926 1.00 0.00 H HETATM 144 H65 UNL 1 -10.399 -3.592 1.294 1.00 0.00 H HETATM 145 H66 UNL 1 -12.111 -2.232 0.744 1.00 0.00 H HETATM 146 H67 UNL 1 -13.299 -0.879 1.701 1.00 0.00 H HETATM 147 H68 UNL 1 -12.881 0.406 2.957 1.00 0.00 H HETATM 148 H69 UNL 1 -13.976 1.784 1.392 1.00 0.00 H HETATM 149 H70 UNL 1 -13.428 0.743 0.024 1.00 0.00 H HETATM 150 H71 UNL 1 -11.562 2.000 -0.153 1.00 0.00 H HETATM 151 H72 UNL 1 -12.055 2.990 1.314 1.00 0.00 H HETATM 152 H73 UNL 1 -11.460 -1.322 3.417 1.00 0.00 H HETATM 153 H74 UNL 1 -10.563 1.101 3.754 1.00 0.00 H HETATM 154 H75 UNL 1 -8.991 0.449 3.255 1.00 0.00 H HETATM 155 H76 UNL 1 -9.763 -0.278 4.684 1.00 0.00 H HETATM 156 H77 UNL 1 -8.885 -3.684 3.253 1.00 0.00 H HETATM 157 H78 UNL 1 -9.326 -2.316 4.391 1.00 0.00 H HETATM 158 H79 UNL 1 -10.646 -3.296 3.674 1.00 0.00 H HETATM 159 H80 UNL 1 -7.989 -1.327 3.241 1.00 0.00 H HETATM 160 H81 UNL 1 -12.130 -2.555 -1.506 1.00 0.00 H HETATM 161 H82 UNL 1 -9.961 -3.819 -1.941 1.00 0.00 H HETATM 162 H83 UNL 1 -10.514 -1.977 -3.085 1.00 0.00 H HETATM 163 H84 UNL 1 -12.025 -0.223 -1.668 1.00 0.00 H HETATM 164 H85 UNL 1 -10.372 0.612 -1.707 1.00 0.00 H HETATM 165 H86 UNL 1 -11.217 0.160 -3.198 1.00 0.00 H CONECT 1 2 80 81 82 CONECT 2 3 45 83 CONECT 3 4 84 85 CONECT 4 5 9 86 CONECT 5 6 CONECT 6 7 78 87 CONECT 7 8 62 88 CONECT 8 9 89 90 CONECT 9 10 91 CONECT 10 11 CONECT 11 12 44 92 CONECT 12 13 93 94 CONECT 13 14 41 95 CONECT 14 15 CONECT 15 16 37 96 CONECT 16 17 97 98 CONECT 17 18 18 99 CONECT 18 19 100 CONECT 19 20 101 102 CONECT 20 21 35 103 CONECT 21 22 CONECT 22 23 32 104 CONECT 23 24 24 105 CONECT 24 25 106 CONECT 25 26 30 107 CONECT 26 27 CONECT 27 28 60 108 CONECT 28 29 46 109 CONECT 29 30 110 111 CONECT 30 31 112 CONECT 31 32 CONECT 32 33 113 CONECT 33 34 34 114 CONECT 34 35 115 CONECT 35 36 116 CONECT 36 37 CONECT 37 38 117 CONECT 38 39 118 119 CONECT 39 40 41 120 CONECT 40 121 CONECT 41 42 43 CONECT 42 122 123 124 CONECT 43 44 CONECT 44 45 125 CONECT 45 126 127 CONECT 46 47 CONECT 47 48 59 128 CONECT 48 49 129 130 CONECT 49 50 50 131 CONECT 50 51 132 CONECT 51 52 58 133 CONECT 52 53 53 134 CONECT 53 54 135 CONECT 54 55 56 136 CONECT 55 137 CONECT 56 57 138 139 CONECT 57 140 CONECT 58 59 CONECT 59 60 141 CONECT 60 61 142 CONECT 61 143 CONECT 62 63 CONECT 63 64 73 144 CONECT 64 65 76 145 CONECT 65 66 CONECT 66 67 70 71 CONECT 67 68 146 147 CONECT 68 69 148 149 CONECT 69 70 150 151 CONECT 71 72 73 152 CONECT 72 153 154 155 CONECT 73 74 75 CONECT 74 156 157 158 CONECT 75 159 CONECT 76 77 78 160 CONECT 77 161 CONECT 78 79 162 CONECT 79 163 164 165 END SMILES for HMDB0039392 (54-Deoxy-50-hydroxyciguatoxin)CC1C2(CCCO2)OC2C(OC3CC4OC5CC6OC7C\C=C/CC8OC9C=CC%10OC%11C(CC%10OC9C=CC8OC7CC(O)C6(C)OC5CC(C)CC4OC3C(C)C2O)OC2CC=CC(OC2C%11O)\C=C/C(O)CO)C1(C)O INCHI for HMDB0039392 (54-Deoxy-50-hydroxyciguatoxin)InChI=1S/C60H86O19/c1-29-22-41-43(25-47-53(76-41)30(2)51(64)56-57(77-47)58(4,66)31(3)60(79-56)20-9-21-67-60)73-45-27-50-59(5,78-46(45)23-29)49(63)26-44-35(74-50)12-7-6-11-34-36(71-44)16-17-38-37(69-34)18-19-39-42(70-38)24-48-55(75-39)52(65)54-40(72-48)13-8-10-33(68-54)15-14-32(62)28-61/h6-8,10,14-19,29-57,61-66H,9,11-13,20-28H2,1-5H3/b7-6-,15-14- 3D Structure for HMDB0039392 (54-Deoxy-50-hydroxyciguatoxin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C60H86O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1111.3134 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1110.57633057 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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[30.28.0.0³,²⁷.0⁶,²⁵.0⁸,²².0¹⁰,²⁰.0¹²,¹⁸.0³⁴,⁵⁸.0³⁶,⁵⁶.0³⁸,⁵².0⁴⁰,⁵⁰.0⁴²,⁴⁷]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-19,43,48,59-tetrol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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[30.28.0.0³,²⁷.0⁶,²⁵.0⁸,²².0¹⁰,²⁰.0¹²,¹⁸.0³⁴,⁵⁸.0³⁶,⁵⁶.0³⁸,⁵².0⁴⁰,⁵⁰.0⁴²,⁴⁷]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-19,43,48,59-tetrol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 263336-54-5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1C2(CCCO2)OC2C(OC3CC4OC5CC6OC7C\C=C/CC8OC9C=CC%10OC%11C(CC%10OC9C=CC8OC7CC(O)C6(C)OC5CC(C)CC4OC3C(C)C2O)OC2CC=CC(OC2C%11O)\C=C/C(O)CO)C1(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H86O19/c1-29-22-41-43(25-47-53(76-41)30(2)51(64)56-57(77-47)58(4,66)31(3)60(79-56)20-9-21-67-60)73-45-27-50-59(5,78-46(45)23-29)49(63)26-44-35(74-50)12-7-6-11-34-36(71-44)16-17-38-37(69-34)18-19-39-42(70-38)24-48-55(75-39)52(65)54-40(72-48)13-8-10-33(68-54)15-14-32(62)28-61/h6-8,10,14-19,29-57,61-66H,9,11-13,20-28H2,1-5H3/b7-6-,15-14- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WWCIRTDYOZROQE-HXDWTSBLSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Retention TimesUnderivatized
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| 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 | FDB018962 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35014792 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131752631 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
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