Showing metabocard for 54-Deoxyciguatoxin (HMDB0029781)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 17:32:36 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:52:17 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0029781 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 54-Deoxyciguatoxin | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 54-Deoxyciguatoxin, also known as ciguatoxin CTX 3 or 52-epiciguatoxin 3, 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-Deoxyciguatoxin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 54-deoxyciguatoxin has been detected, but not quantified in, fishes. This could make 54-deoxyciguatoxin a potential biomarker for the consumption of these foods. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0029781 (54-Deoxyciguatoxin)
Mrv0541 02241215412D
78 90 0 0 0 0 999 V2000
3.9131 -3.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2666 -2.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5407 -2.8639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2180 2.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9759 3.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0400 -3.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7184 -3.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2025 -2.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2821 -1.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.7661 -0.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.5429 -1.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1382 -0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3329 -0.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0909 -1.4120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8490 2.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5749 2.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5749 1.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.5429 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1041 0.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2821 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.9439 1.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1061 2.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9118 2.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3957 2.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5560 1.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0232 4.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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74 75 1 0 0 0 0
74 77 1 0 0 0 0
76 77 1 0 0 0 0
M END
3D MOL for HMDB0029781 (54-Deoxyciguatoxin)HMDB0029781
RDKit 3D
54-Deoxyciguatoxin
164176 0 0 0 0 0 0 0 0999 V2000
-6.9890 0.4126 3.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3288 1.5404 2.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1725 2.0270 1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5879 0.9795 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0312 -0.1154 1.2050 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3542 -1.2162 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3219 -1.0111 -1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9815 -0.3832 -1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5541 0.7136 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3008 0.4610 -0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4497 1.5928 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2369 1.2249 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9219 1.5992 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9797 2.0760 -1.0285 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2652 1.3814 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0471 1.8936 -2.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8039 1.0295 -3.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6497 0.1168 -2.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9133 -0.1189 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6654 0.8940 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9912 0.9003 -0.4501 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7971 -0.1360 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1291 0.2750 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3352 0.4437 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6724 0.2270 1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0446 0.3419 1.3146 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7182 -0.5727 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5078 -1.9324 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0438 -2.2192 1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2136 -1.0931 1.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9104 -1.4033 1.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0066 -0.4055 1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7227 -0.8334 1.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5414 -0.3053 1.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0615 0.8781 1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6831 0.6429 0.7833 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9930 1.7175 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0907 2.1350 1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8271 3.2607 1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2937 4.0929 0.2014 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2081 2.8038 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8129 3.9103 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9839 2.3183 1.7535 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2770 2.1163 1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9371 1.1598 2.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2877 -2.9148 0.6847 O 0 0 0 0 0 0 0 0 0 0 0 0
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12.7022 -3.7617 -0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4997 -3.3866 -2.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4167 -2.4267 -2.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9127 -1.4868 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3107 -1.8000 -0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2165 -0.8914 -0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9074 0.5430 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4038 1.0193 -1.8286 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1053 1.0029 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6732 0.4790 1.7324 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0712 -1.7151 -0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0
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-16.1211 -0.4732 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4984 -1.4271 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5489 -2.6153 -2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7038 -3.0220 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3375 -2.1466 -1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2088 -3.1236 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4465 -4.2480 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2612 -0.9326 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3221 -2.8155 2.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8589 -3.5751 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6407 -2.1139 2.9018 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
64 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
68 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
45 2 1 0
59 47 1 0
74 63 1 0
9 4 1 0
44 11 1 0
72 68 1 0
77 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 79 1 0
1 80 1 0
1 81 1 0
2 82 1 0
3 83 1 0
3 84 1 0
4 85 1 0
6 86 1 0
7 87 1 0
8 88 1 0
8 89 1 0
9 90 1 0
11 91 1 0
12 92 1 0
12 93 1 0
13 94 1 0
15 95 1 0
16 96 1 0
16 97 1 0
17 98 1 0
18 99 1 0
19100 1 0
19101 1 0
20102 1 0
22103 1 0
23104 1 0
24105 1 0
25106 1 0
27107 1 0
28108 1 0
29109 1 0
29110 1 0
30111 1 0
32112 1 0
33113 1 0
34114 1 0
35115 1 0
37116 1 0
38117 1 0
38118 1 0
39119 1 0
40120 1 0
42121 1 0
42122 1 0
42123 1 0
44124 1 0
45125 1 0
45126 1 0
47127 1 0
48128 1 0
48129 1 0
49130 1 0
50131 1 0
51132 1 0
52133 1 0
53134 1 0
54135 1 0
55136 1 0
56137 1 0
56138 1 0
57139 1 0
59140 1 0
60141 1 0
61142 1 0
63143 1 0
64144 1 0
65145 1 0
65146 1 0
65147 1 0
66148 1 0
67149 1 0
67150 1 0
67151 1 0
69152 1 0
69153 1 0
70154 1 0
70155 1 0
71156 1 0
71157 1 0
74158 1 0
75159 1 0
76160 1 0
77161 1 0
78162 1 0
78163 1 0
78164 1 0
M END
3D SDF for HMDB0029781 (54-Deoxyciguatoxin)
Mrv0541 02241215412D
78 90 0 0 0 0 999 V2000
3.9131 -3.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2666 -2.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5407 -2.8639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2180 2.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9759 3.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0400 -3.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7184 -3.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2025 -2.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2821 -1.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7184 -1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9605 -0.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7661 -0.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8490 0.7659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5429 -1.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1382 -0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3329 -0.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0909 -1.4120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8490 2.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5749 2.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5749 1.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3802 1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5429 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4277 0.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9131 -1.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3462 -1.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6203 -1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8979 -1.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1364 -0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8468 -0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0887 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7673 0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0413 1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6846 1.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3276 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3276 -0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9737 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6996 -0.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1041 0.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9094 0.1194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5560 0.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2821 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0080 0.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0080 1.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7339 1.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5712 2.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9439 1.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1061 2.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9118 2.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3957 2.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8320 3.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1061 3.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6017 -0.6068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0413 -0.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1207 -1.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7673 -2.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8146 -2.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8146 -4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7339 0.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9737 1.1669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7792 1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1041 1.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9094 1.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5560 1.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2821 1.8928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1028 1.8928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4598 1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4598 0.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1028 0.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9116 0.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3128 1.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9116 1.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3957 2.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0708 3.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3448 3.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7018 2.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2178 4.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0232 4.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7673 -3.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
2 25 1 0 0 0 0
3 56 1 0 0 0 0
4 5 1 0 0 0 0
4 19 1 0 0 0 0
4 47 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 22 1 0 0 0 0
16 17 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 59 1 0 0 0 0
35 36 1 0 0 0 0
35 52 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 60 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 63 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 58 1 0 0 0 0
43 44 1 0 0 0 0
43 64 1 0 0 0 0
44 45 1 0 0 0 0
44 66 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 51 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 78 1 0 0 0 0
56 57 1 0 0 0 0
58 67 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
65 66 1 0 0 0 0
65 71 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 77 1 0 0 0 0
76 77 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0029781
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1C(C)C2(CCCO2)OC2C1OC1CC3OC4CC5OC6C\C=C/CC7OC8C=CC9OC%10C(CC9OC8C=CC7OC6CC(O)C5(C)OC4CC(C)CC3OC1C(C)C2O)OC1CC=CC(OC1C%10O)\C=C/C(O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C60H86O18/c1-29-22-42-44(25-48-54(75-42)31(3)52(64)58-55(76-48)30(2)32(4)60(78-58)20-9-21-66-60)72-46-27-51-59(5,77-47(46)23-29)50(63)26-45-36(73-51)12-7-6-11-35-37(70-45)16-17-39-38(68-35)18-19-40-43(69-39)24-49-57(74-40)53(65)56-41(71-49)13-8-10-34(67-56)15-14-33(62)28-61/h6-8,10,14-19,29-58,61-65H,9,11-13,20-28H2,1-5H3/b7-6-,15-14-
> <INCHI_KEY>
RWSYPPRKMNWNII-HXDWTSBLSA-N
> <FORMULA>
C60H86O18
> <MOLECULAR_WEIGHT>
1095.314
> <EXACT_MASS>
1094.581415948
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
119.98620849761149
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(29Z)-16-[(1Z)-3,4-dihydroxybut-1-en-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0³,²⁷.0⁶,²⁵.0⁸,²².0¹⁰,²⁰.0¹²,¹⁸.0³⁴,⁵⁸.0³⁶,⁵⁶.0³⁸,⁵².0⁴⁰,⁵⁰.0⁴²,⁴⁷]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-19,48,59-triol
> <ALOGPS_LOGP>
2.38
> <JCHEM_LOGP>
3.466614291333335
> <ALOGPS_LOGS>
-5.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.488581365835767
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.884098088117309
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9539993342725523
> <JCHEM_POLAR_SURFACE_AREA>
221.13999999999996
> <JCHEM_REFRACTIVITY>
283.3675999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.06e-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-19,48,59-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0029781 (54-Deoxyciguatoxin)HMDB0029781
RDKit 3D
54-Deoxyciguatoxin
164176 0 0 0 0 0 0 0 0999 V2000
-6.9890 0.4126 3.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3288 1.5404 2.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1725 2.0270 1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5879 0.9795 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0312 -0.1154 1.2050 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3542 -1.2162 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3219 -1.0111 -1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9815 -0.3832 -1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5541 0.7136 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3008 0.4610 -0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4497 1.5928 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2369 1.2249 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9219 1.5992 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9797 2.0760 -1.0285 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2652 1.3814 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0471 1.8936 -2.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8039 1.0295 -3.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6497 0.1168 -2.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9133 -0.1189 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6654 0.8940 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9912 0.9003 -0.4501 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7971 -0.1360 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1291 0.2750 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3352 0.4437 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6724 0.2270 1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0446 0.3419 1.3146 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7182 -0.5727 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5078 -1.9324 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0438 -2.2192 1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2136 -1.0931 1.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9104 -1.4033 1.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0066 -0.4055 1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7227 -0.8334 1.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5414 -0.3053 1.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0615 0.8781 1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6831 0.6429 0.7833 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9930 1.7175 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0907 2.1350 1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8271 3.2607 1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2937 4.0929 0.2014 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2081 2.8038 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8129 3.9103 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9839 2.3183 1.7535 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2770 2.1163 1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9371 1.1598 2.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2877 -2.9148 0.6847 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8639 -2.5623 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7022 -3.7617 -0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4997 -3.3866 -2.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4167 -2.4267 -2.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9127 -1.4868 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3107 -1.8000 -0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2165 -0.8914 -0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9074 0.5430 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4038 1.0193 -1.8286 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1053 1.0029 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6732 0.4790 1.7324 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0712 -1.7151 -0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7896 -1.3864 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2146 -0.3484 0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7578 -0.5292 1.8337 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3135 -0.3291 -1.6126 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5624 -0.3232 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4440 0.3971 -2.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3180 -0.3927 -3.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8457 0.5496 -1.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9050 1.6812 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3542 -0.7526 -1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5684 -0.3927 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6982 -1.0763 -0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9477 -2.2336 -1.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8108 -1.5756 -2.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4623 -1.3808 -0.2649 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2183 -1.6438 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4592 -2.5673 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7794 -3.5730 -0.6239 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6202 -1.7775 0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3416 -2.6343 2.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6513 -0.6020 3.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0835 0.4876 3.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6176 0.4414 4.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2623 2.3988 3.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7583 2.8731 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1284 2.4157 2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4683 1.4277 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5472 -1.9787 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2748 -2.0353 -1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1205 -0.0282 -2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1960 -1.1766 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4870 1.6611 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0406 2.3639 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1873 0.1195 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2618 1.6944 -1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5472 0.7411 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0579 0.3256 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5649 2.8557 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2854 2.3972 -2.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7212 1.0772 -4.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1933 -0.5070 -3.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0326 -0.5581 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5855 -1.0539 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3837 1.9047 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5691 -1.0853 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0720 0.4804 -1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1401 0.7664 -0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2687 1.0674 1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4104 -0.7202 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7543 -1.8767 2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8253 -3.1231 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7577 -2.4889 0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3995 -1.1086 2.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3104 0.5993 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7485 -1.7264 2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7607 -0.8392 2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2146 1.8288 1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6313 2.6013 0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8178 2.5104 2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 1.2590 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9766 3.8813 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1674 5.0334 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0462 3.5958 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1040 4.7798 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7239 4.3482 0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8065 3.0996 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9057 0.1474 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3509 1.0788 3.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0921 -2.4403 -1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4069 -4.0920 -0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0298 -4.5919 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3218 -3.9294 -3.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9251 -2.2538 -3.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6876 -0.4884 -1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5823 -2.8556 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2365 -1.2714 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9032 1.0790 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8056 1.8724 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1910 2.1232 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0206 0.8133 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2270 -0.3672 1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7725 -0.8693 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4031 0.6806 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0545 -0.1911 2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5952 0.3446 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9923 1.3967 -2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4626 -1.1239 -3.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0875 0.2905 -4.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2251 -0.9423 -3.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4780 0.7969 -2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9163 1.3097 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9811 2.3260 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7591 2.3734 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7688 0.6775 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4807 -0.7579 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1211 -0.4732 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4984 -1.4271 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5489 -2.6153 -2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7038 -3.0220 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3375 -2.1466 -1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2088 -3.1236 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4465 -4.2480 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2612 -0.9326 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3221 -2.8155 2.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8589 -3.5751 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6407 -2.1139 2.9018 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
64 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
68 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
45 2 1 0
59 47 1 0
74 63 1 0
9 4 1 0
44 11 1 0
72 68 1 0
77 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 79 1 0
1 80 1 0
1 81 1 0
2 82 1 0
3 83 1 0
3 84 1 0
4 85 1 0
6 86 1 0
7 87 1 0
8 88 1 0
8 89 1 0
9 90 1 0
11 91 1 0
12 92 1 0
12 93 1 0
13 94 1 0
15 95 1 0
16 96 1 0
16 97 1 0
17 98 1 0
18 99 1 0
19100 1 0
19101 1 0
20102 1 0
22103 1 0
23104 1 0
24105 1 0
25106 1 0
27107 1 0
28108 1 0
29109 1 0
29110 1 0
30111 1 0
32112 1 0
33113 1 0
34114 1 0
35115 1 0
37116 1 0
38117 1 0
38118 1 0
39119 1 0
40120 1 0
42121 1 0
42122 1 0
42123 1 0
44124 1 0
45125 1 0
45126 1 0
47127 1 0
48128 1 0
48129 1 0
49130 1 0
50131 1 0
51132 1 0
52133 1 0
53134 1 0
54135 1 0
55136 1 0
56137 1 0
56138 1 0
57139 1 0
59140 1 0
60141 1 0
61142 1 0
63143 1 0
64144 1 0
65145 1 0
65146 1 0
65147 1 0
66148 1 0
67149 1 0
67150 1 0
67151 1 0
69152 1 0
69153 1 0
70154 1 0
70155 1 0
71156 1 0
71157 1 0
74158 1 0
75159 1 0
76160 1 0
77161 1 0
78162 1 0
78163 1 0
78164 1 0
M END
PDB for HMDB0029781 (54-Deoxyciguatoxin)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 7.304 -5.798 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 6.098 -4.746 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 4.743 -5.346 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 13.474 4.591 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 13.022 6.095 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 9.408 -7.301 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 8.808 -5.798 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 9.711 -4.746 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 9.860 -3.236 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 8.808 -2.036 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 9.260 -0.525 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 10.763 -0.074 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 10.918 1.430 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 14.080 -2.332 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 13.325 -0.977 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 11.821 -1.281 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 11.370 -2.636 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 10.918 4.437 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 12.273 3.836 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 12.273 2.178 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 13.776 1.881 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 14.080 0.378 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 15.732 0.074 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 7.304 -2.184 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 6.246 -3.236 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4.891 -2.488 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 3.543 -3.236 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 3.988 -1.429 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 1.581 -0.977 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 2.032 0.378 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 1.432 1.726 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 0.077 2.333 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.278 2.178 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.478 1.275 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.478 -0.229 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.684 -1.133 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.039 -0.829 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.794 0.526 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -7.298 0.223 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -8.505 1.126 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -9.860 0.378 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -11.215 1.126 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -11.215 2.630 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -12.570 3.533 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -12.266 5.043 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 14.829 2.933 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 15.131 4.437 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 16.635 4.288 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 17.539 5.495 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 16.486 6.695 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 15.131 5.947 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -1.123 -1.133 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 0.077 -1.732 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 0.225 -3.236 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 1.432 -4.294 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 3.387 -4.746 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 3.387 -8.204 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -12.570 0.378 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -3.684 2.178 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -5.188 1.881 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.794 3.236 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -7.298 3.688 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -8.505 2.630 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -9.860 3.533 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -15.125 3.533 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -13.925 2.785 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -13.925 1.126 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -15.125 0.223 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -16.635 0.674 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -17.384 2.030 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -16.635 3.385 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -17.539 4.591 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -16.932 6.095 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -15.577 6.547 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -14.377 5.495 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -13.473 8.204 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 -14.977 7.901 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 1.432 -6.249 0.000 0.00 0.00 O+0 CONECT 1 2 7 CONECT 2 1 3 25 CONECT 3 2 56 CONECT 4 5 19 47 CONECT 5 4 CONECT 6 7 CONECT 7 1 6 8 CONECT 8 7 9 CONECT 9 8 10 17 CONECT 10 9 11 24 CONECT 11 10 12 CONECT 12 11 13 16 CONECT 13 12 20 CONECT 14 15 CONECT 15 14 16 22 CONECT 16 12 15 17 CONECT 17 9 16 CONECT 18 19 CONECT 19 4 18 20 CONECT 20 13 19 21 CONECT 21 20 22 46 CONECT 22 15 21 23 CONECT 23 22 CONECT 24 10 25 CONECT 25 2 24 26 CONECT 26 25 27 CONECT 27 26 28 56 CONECT 28 27 29 CONECT 29 28 30 53 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 59 CONECT 35 34 36 52 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 60 CONECT 39 38 40 CONECT 40 39 41 63 CONECT 41 40 42 CONECT 42 41 43 58 CONECT 43 42 44 64 CONECT 44 43 45 66 CONECT 45 44 CONECT 46 21 47 CONECT 47 4 46 48 51 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 47 50 CONECT 52 35 53 CONECT 53 29 52 54 CONECT 54 53 55 CONECT 55 54 56 78 CONECT 56 3 27 55 57 CONECT 57 56 CONECT 58 42 67 CONECT 59 34 60 CONECT 60 38 59 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 40 62 64 CONECT 64 43 63 CONECT 65 66 71 CONECT 66 44 65 67 CONECT 67 58 66 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 65 70 72 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 77 CONECT 75 74 CONECT 76 77 CONECT 77 74 76 CONECT 78 55 MASTER 0 0 0 0 0 0 0 0 78 0 180 0 END 3D PDB for HMDB0029781 (54-Deoxyciguatoxin)COMPND HMDB0029781 HETATM 1 C1 UNL 1 -6.989 0.413 3.387 1.00 0.00 C HETATM 2 C2 UNL 1 -6.329 1.540 2.666 1.00 0.00 C HETATM 3 C3 UNL 1 -7.172 2.027 1.538 1.00 0.00 C HETATM 4 C4 UNL 1 -7.588 0.980 0.554 1.00 0.00 C HETATM 5 O1 UNL 1 -8.031 -0.115 1.205 1.00 0.00 O HETATM 6 C5 UNL 1 -8.354 -1.216 0.430 1.00 0.00 C HETATM 7 C6 UNL 1 -8.322 -1.011 -1.031 1.00 0.00 C HETATM 8 C7 UNL 1 -6.981 -0.383 -1.409 1.00 0.00 C HETATM 9 C8 UNL 1 -6.554 0.714 -0.510 1.00 0.00 C HETATM 10 O2 UNL 1 -5.301 0.461 -0.032 1.00 0.00 O HETATM 11 C9 UNL 1 -4.450 1.593 -0.034 1.00 0.00 C HETATM 12 C10 UNL 1 -3.237 1.225 -0.789 1.00 0.00 C HETATM 13 C11 UNL 1 -1.922 1.599 -0.175 1.00 0.00 C HETATM 14 O3 UNL 1 -0.980 2.076 -1.029 1.00 0.00 O HETATM 15 C12 UNL 1 0.265 1.381 -0.990 1.00 0.00 C HETATM 16 C13 UNL 1 1.047 1.894 -2.151 1.00 0.00 C HETATM 17 C14 UNL 1 1.804 1.029 -3.002 1.00 0.00 C HETATM 18 C15 UNL 1 2.650 0.117 -2.598 1.00 0.00 C HETATM 19 C16 UNL 1 2.913 -0.119 -1.194 1.00 0.00 C HETATM 20 C17 UNL 1 3.665 0.894 -0.419 1.00 0.00 C HETATM 21 O4 UNL 1 4.991 0.900 -0.450 1.00 0.00 O HETATM 22 C18 UNL 1 5.797 -0.136 -0.237 1.00 0.00 C HETATM 23 C19 UNL 1 7.129 0.275 -0.778 1.00 0.00 C HETATM 24 C20 UNL 1 8.335 0.444 -0.263 1.00 0.00 C HETATM 25 C21 UNL 1 8.672 0.227 1.180 1.00 0.00 C HETATM 26 O5 UNL 1 10.045 0.342 1.315 1.00 0.00 O HETATM 27 C22 UNL 1 10.718 -0.573 0.567 1.00 0.00 C HETATM 28 C23 UNL 1 10.508 -1.932 1.253 1.00 0.00 C HETATM 29 C24 UNL 1 9.044 -2.219 1.111 1.00 0.00 C HETATM 30 C25 UNL 1 8.214 -1.093 1.667 1.00 0.00 C HETATM 31 O6 UNL 1 6.910 -1.403 1.478 1.00 0.00 O HETATM 32 C26 UNL 1 6.007 -0.405 1.252 1.00 0.00 C HETATM 33 C27 UNL 1 4.723 -0.833 1.871 1.00 0.00 C HETATM 34 C28 UNL 1 3.541 -0.305 1.760 1.00 0.00 C HETATM 35 C29 UNL 1 3.062 0.878 1.000 1.00 0.00 C HETATM 36 O7 UNL 1 1.683 0.643 0.783 1.00 0.00 O HETATM 37 C30 UNL 1 0.993 1.717 0.296 1.00 0.00 C HETATM 38 C31 UNL 1 0.091 2.135 1.436 1.00 0.00 C HETATM 39 C32 UNL 1 -0.827 3.261 1.161 1.00 0.00 C HETATM 40 O8 UNL 1 -0.294 4.093 0.201 1.00 0.00 O HETATM 41 C33 UNL 1 -2.208 2.804 0.747 1.00 0.00 C HETATM 42 C34 UNL 1 -2.813 3.910 -0.066 1.00 0.00 C HETATM 43 O9 UNL 1 -2.984 2.318 1.754 1.00 0.00 O HETATM 44 C35 UNL 1 -4.277 2.116 1.334 1.00 0.00 C HETATM 45 C36 UNL 1 -4.937 1.160 2.318 1.00 0.00 C HETATM 46 O10 UNL 1 11.288 -2.915 0.685 1.00 0.00 O HETATM 47 C37 UNL 1 11.864 -2.562 -0.515 1.00 0.00 C HETATM 48 C38 UNL 1 12.702 -3.762 -0.970 1.00 0.00 C HETATM 49 C39 UNL 1 13.500 -3.387 -2.182 1.00 0.00 C HETATM 50 C40 UNL 1 14.417 -2.427 -2.207 1.00 0.00 C HETATM 51 C41 UNL 1 14.913 -1.487 -1.132 1.00 0.00 C HETATM 52 C42 UNL 1 16.311 -1.800 -0.836 1.00 0.00 C HETATM 53 C43 UNL 1 17.217 -0.891 -0.609 1.00 0.00 C HETATM 54 C44 UNL 1 16.907 0.543 -0.631 1.00 0.00 C HETATM 55 O11 UNL 1 16.404 1.019 -1.829 1.00 0.00 O HETATM 56 C45 UNL 1 16.105 1.003 0.572 1.00 0.00 C HETATM 57 O12 UNL 1 16.673 0.479 1.732 1.00 0.00 O HETATM 58 O13 UNL 1 14.071 -1.715 -0.020 1.00 0.00 O HETATM 59 C46 UNL 1 12.790 -1.386 -0.413 1.00 0.00 C HETATM 60 C47 UNL 1 12.215 -0.348 0.558 1.00 0.00 C HETATM 61 O14 UNL 1 12.758 -0.529 1.834 1.00 0.00 O HETATM 62 O15 UNL 1 -9.313 -0.329 -1.613 1.00 0.00 O HETATM 63 C48 UNL 1 -10.562 -0.323 -1.096 1.00 0.00 C HETATM 64 C49 UNL 1 -11.444 0.397 -2.132 1.00 0.00 C HETATM 65 C50 UNL 1 -11.318 -0.393 -3.414 1.00 0.00 C HETATM 66 C51 UNL 1 -12.846 0.550 -1.662 1.00 0.00 C HETATM 67 C52 UNL 1 -12.905 1.681 -0.659 1.00 0.00 C HETATM 68 C53 UNL 1 -13.354 -0.753 -1.092 1.00 0.00 C HETATM 69 C54 UNL 1 -14.568 -0.393 -0.232 1.00 0.00 C HETATM 70 C55 UNL 1 -15.698 -1.076 -0.967 1.00 0.00 C HETATM 71 C56 UNL 1 -14.948 -2.234 -1.631 1.00 0.00 C HETATM 72 O16 UNL 1 -13.811 -1.576 -2.095 1.00 0.00 O HETATM 73 O17 UNL 1 -12.462 -1.381 -0.265 1.00 0.00 O HETATM 74 C57 UNL 1 -11.218 -1.644 -0.853 1.00 0.00 C HETATM 75 C58 UNL 1 -10.459 -2.567 0.051 1.00 0.00 C HETATM 76 O18 UNL 1 -9.779 -3.573 -0.624 1.00 0.00 O HETATM 77 C59 UNL 1 -9.620 -1.777 0.977 1.00 0.00 C HETATM 78 C60 UNL 1 -9.342 -2.634 2.217 1.00 0.00 C HETATM 79 H1 UNL 1 -6.651 -0.602 3.026 1.00 0.00 H HETATM 80 H2 UNL 1 -8.083 0.488 3.463 1.00 0.00 H HETATM 81 H3 UNL 1 -6.618 0.441 4.455 1.00 0.00 H HETATM 82 H4 UNL 1 -6.262 2.399 3.401 1.00 0.00 H HETATM 83 H5 UNL 1 -6.758 2.873 0.987 1.00 0.00 H HETATM 84 H6 UNL 1 -8.128 2.416 2.005 1.00 0.00 H HETATM 85 H7 UNL 1 -8.468 1.428 -0.001 1.00 0.00 H HETATM 86 H8 UNL 1 -7.547 -1.979 0.664 1.00 0.00 H HETATM 87 H9 UNL 1 -8.275 -2.035 -1.511 1.00 0.00 H HETATM 88 H10 UNL 1 -7.120 -0.028 -2.473 1.00 0.00 H HETATM 89 H11 UNL 1 -6.196 -1.177 -1.487 1.00 0.00 H HETATM 90 H12 UNL 1 -6.487 1.661 -1.122 1.00 0.00 H HETATM 91 H13 UNL 1 -5.041 2.364 -0.614 1.00 0.00 H HETATM 92 H14 UNL 1 -3.187 0.119 -1.025 1.00 0.00 H HETATM 93 H15 UNL 1 -3.262 1.694 -1.817 1.00 0.00 H HETATM 94 H16 UNL 1 -1.547 0.741 0.378 1.00 0.00 H HETATM 95 H17 UNL 1 -0.058 0.326 -1.063 1.00 0.00 H HETATM 96 H18 UNL 1 1.565 2.856 -1.830 1.00 0.00 H HETATM 97 H19 UNL 1 0.285 2.397 -2.869 1.00 0.00 H HETATM 98 H20 UNL 1 1.721 1.077 -4.128 1.00 0.00 H HETATM 99 H21 UNL 1 3.193 -0.507 -3.366 1.00 0.00 H HETATM 100 H22 UNL 1 2.033 -0.558 -0.628 1.00 0.00 H HETATM 101 H23 UNL 1 3.586 -1.054 -1.155 1.00 0.00 H HETATM 102 H24 UNL 1 3.384 1.905 -0.791 1.00 0.00 H HETATM 103 H25 UNL 1 5.569 -1.085 -0.767 1.00 0.00 H HETATM 104 H26 UNL 1 7.072 0.480 -1.858 1.00 0.00 H HETATM 105 H27 UNL 1 9.140 0.766 -0.926 1.00 0.00 H HETATM 106 H28 UNL 1 8.269 1.067 1.805 1.00 0.00 H HETATM 107 H29 UNL 1 10.410 -0.720 -0.464 1.00 0.00 H HETATM 108 H30 UNL 1 10.754 -1.877 2.333 1.00 0.00 H HETATM 109 H31 UNL 1 8.825 -3.123 1.733 1.00 0.00 H HETATM 110 H32 UNL 1 8.758 -2.489 0.076 1.00 0.00 H HETATM 111 H33 UNL 1 8.399 -1.109 2.783 1.00 0.00 H HETATM 112 H34 UNL 1 6.310 0.599 1.671 1.00 0.00 H HETATM 113 H35 UNL 1 4.749 -1.726 2.525 1.00 0.00 H HETATM 114 H36 UNL 1 2.761 -0.839 2.342 1.00 0.00 H HETATM 115 H37 UNL 1 3.215 1.829 1.510 1.00 0.00 H HETATM 116 H38 UNL 1 1.631 2.601 0.080 1.00 0.00 H HETATM 117 H39 UNL 1 0.818 2.510 2.224 1.00 0.00 H HETATM 118 H40 UNL 1 -0.383 1.259 1.953 1.00 0.00 H HETATM 119 H41 UNL 1 -0.977 3.881 2.094 1.00 0.00 H HETATM 120 H42 UNL 1 -0.167 5.033 0.537 1.00 0.00 H HETATM 121 H43 UNL 1 -3.046 3.596 -1.123 1.00 0.00 H HETATM 122 H44 UNL 1 -2.104 4.780 -0.211 1.00 0.00 H HETATM 123 H45 UNL 1 -3.724 4.348 0.337 1.00 0.00 H HETATM 124 H46 UNL 1 -4.806 3.100 1.518 1.00 0.00 H HETATM 125 H47 UNL 1 -4.906 0.147 1.852 1.00 0.00 H HETATM 126 H48 UNL 1 -4.351 1.079 3.256 1.00 0.00 H HETATM 127 H49 UNL 1 11.092 -2.440 -1.322 1.00 0.00 H HETATM 128 H50 UNL 1 13.407 -4.092 -0.190 1.00 0.00 H HETATM 129 H51 UNL 1 12.030 -4.592 -1.279 1.00 0.00 H HETATM 130 H52 UNL 1 13.322 -3.929 -3.101 1.00 0.00 H HETATM 131 H53 UNL 1 14.925 -2.254 -3.151 1.00 0.00 H HETATM 132 H54 UNL 1 14.688 -0.488 -1.490 1.00 0.00 H HETATM 133 H55 UNL 1 16.582 -2.856 -0.810 1.00 0.00 H HETATM 134 H56 UNL 1 18.237 -1.271 -0.398 1.00 0.00 H HETATM 135 H57 UNL 1 17.903 1.079 -0.514 1.00 0.00 H HETATM 136 H58 UNL 1 16.806 1.872 -2.120 1.00 0.00 H HETATM 137 H59 UNL 1 16.191 2.123 0.695 1.00 0.00 H HETATM 138 H60 UNL 1 15.021 0.813 0.482 1.00 0.00 H HETATM 139 H61 UNL 1 16.227 -0.367 1.979 1.00 0.00 H HETATM 140 H62 UNL 1 12.773 -0.869 -1.417 1.00 0.00 H HETATM 141 H63 UNL 1 12.403 0.681 0.184 1.00 0.00 H HETATM 142 H64 UNL 1 12.055 -0.191 2.476 1.00 0.00 H HETATM 143 H65 UNL 1 -10.595 0.345 -0.198 1.00 0.00 H HETATM 144 H66 UNL 1 -10.992 1.397 -2.268 1.00 0.00 H HETATM 145 H67 UNL 1 -10.463 -1.124 -3.376 1.00 0.00 H HETATM 146 H68 UNL 1 -11.087 0.291 -4.258 1.00 0.00 H HETATM 147 H69 UNL 1 -12.225 -0.942 -3.689 1.00 0.00 H HETATM 148 H70 UNL 1 -13.478 0.797 -2.539 1.00 0.00 H HETATM 149 H71 UNL 1 -12.916 1.310 0.371 1.00 0.00 H HETATM 150 H72 UNL 1 -11.981 2.326 -0.738 1.00 0.00 H HETATM 151 H73 UNL 1 -13.759 2.373 -0.886 1.00 0.00 H HETATM 152 H74 UNL 1 -14.769 0.677 -0.203 1.00 0.00 H HETATM 153 H75 UNL 1 -14.481 -0.758 0.795 1.00 0.00 H HETATM 154 H76 UNL 1 -16.121 -0.473 -1.774 1.00 0.00 H HETATM 155 H77 UNL 1 -16.498 -1.427 -0.304 1.00 0.00 H HETATM 156 H78 UNL 1 -15.549 -2.615 -2.459 1.00 0.00 H HETATM 157 H79 UNL 1 -14.704 -3.022 -0.878 1.00 0.00 H HETATM 158 H80 UNL 1 -11.337 -2.147 -1.834 1.00 0.00 H HETATM 159 H81 UNL 1 -11.209 -3.124 0.695 1.00 0.00 H HETATM 160 H82 UNL 1 -10.446 -4.248 -0.901 1.00 0.00 H HETATM 161 H83 UNL 1 -10.261 -0.933 1.365 1.00 0.00 H HETATM 162 H84 UNL 1 -10.322 -2.816 2.695 1.00 0.00 H HETATM 163 H85 UNL 1 -8.859 -3.575 1.903 1.00 0.00 H HETATM 164 H86 UNL 1 -8.641 -2.114 2.902 1.00 0.00 H CONECT 1 2 79 80 81 CONECT 2 3 45 82 CONECT 3 4 83 84 CONECT 4 5 9 85 CONECT 5 6 CONECT 6 7 77 86 CONECT 7 8 62 87 CONECT 8 9 88 89 CONECT 9 10 90 CONECT 10 11 CONECT 11 12 44 91 CONECT 12 13 92 93 CONECT 13 14 41 94 CONECT 14 15 CONECT 15 16 37 95 CONECT 16 17 96 97 CONECT 17 18 18 98 CONECT 18 19 99 CONECT 19 20 100 101 CONECT 20 21 35 102 CONECT 21 22 CONECT 22 23 32 103 CONECT 23 24 24 104 CONECT 24 25 105 CONECT 25 26 30 106 CONECT 26 27 CONECT 27 28 60 107 CONECT 28 29 46 108 CONECT 29 30 109 110 CONECT 30 31 111 CONECT 31 32 CONECT 32 33 112 CONECT 33 34 34 113 CONECT 34 35 114 CONECT 35 36 115 CONECT 36 37 CONECT 37 38 116 CONECT 38 39 117 118 CONECT 39 40 41 119 CONECT 40 120 CONECT 41 42 43 CONECT 42 121 122 123 CONECT 43 44 CONECT 44 45 124 CONECT 45 125 126 CONECT 46 47 CONECT 47 48 59 127 CONECT 48 49 128 129 CONECT 49 50 50 130 CONECT 50 51 131 CONECT 51 52 58 132 CONECT 52 53 53 133 CONECT 53 54 134 CONECT 54 55 56 135 CONECT 55 136 CONECT 56 57 137 138 CONECT 57 139 CONECT 58 59 CONECT 59 60 140 CONECT 60 61 141 CONECT 61 142 CONECT 62 63 CONECT 63 64 74 143 CONECT 64 65 66 144 CONECT 65 145 146 147 CONECT 66 67 68 148 CONECT 67 149 150 151 CONECT 68 69 72 73 CONECT 69 70 152 153 CONECT 70 71 154 155 CONECT 71 72 156 157 CONECT 73 74 CONECT 74 75 158 CONECT 75 76 77 159 CONECT 76 160 CONECT 77 78 161 CONECT 78 162 163 164 END SMILES for HMDB0029781 (54-Deoxyciguatoxin)CC1C(C)C2(CCCO2)OC2C1OC1CC3OC4CC5OC6C\C=C/CC7OC8C=CC9OC%10C(CC9OC8C=CC7OC6CC(O)C5(C)OC4CC(C)CC3OC1C(C)C2O)OC1CC=CC(OC1C%10O)\C=C/C(O)CO INCHI for HMDB0029781 (54-Deoxyciguatoxin)InChI=1S/C60H86O18/c1-29-22-42-44(25-48-54(75-42)31(3)52(64)58-55(76-48)30(2)32(4)60(78-58)20-9-21-66-60)72-46-27-51-59(5,77-47(46)23-29)50(63)26-45-36(73-51)12-7-6-11-35-37(70-45)16-17-39-38(68-35)18-19-40-43(69-39)24-49-57(74-40)53(65)56-41(71-49)13-8-10-34(67-56)15-14-33(62)28-61/h6-8,10,14-19,29-58,61-65H,9,11-13,20-28H2,1-5H3/b7-6-,15-14- 3D Structure for HMDB0029781 (54-Deoxyciguatoxin) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H86O18 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1095.314 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1094.581415948 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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-19,48,59-triol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (29Z)-16-[(1Z)-3,4-dihydroxybut-1-en-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0³,²⁷.0⁶,²⁵.0⁸,²².0¹⁰,²⁰.0¹²,¹⁸.0³⁴,⁵⁸.0³⁶,⁵⁶.0³⁸,⁵².0⁴⁰,⁵⁰.0⁴²,⁴⁷]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-19,48,59-triol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 139341-09-6 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1C(C)C2(CCCO2)OC2C1OC1CC3OC4CC5OC6C\C=C/CC7OC8C=CC9OC%10C(CC9OC8C=CC7OC6CC(O)C5(C)OC4CC(C)CC3OC1C(C)C2O)OC1CC=CC(OC1C%10O)\C=C/C(O)CO | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H86O18/c1-29-22-42-44(25-48-54(75-42)31(3)52(64)58-55(76-48)30(2)32(4)60(78-58)20-9-21-66-60)72-46-27-51-59(5,77-47(46)23-29)50(63)26-45-36(73-51)12-7-6-11-35-37(70-45)16-17-39-38(68-35)18-19-40-43(69-39)24-49-57(74-40)53(65)56-41(71-49)13-8-10-34(67-56)15-14-33(62)28-61/h6-8,10,14-19,29-58,61-65H,9,11-13,20-28H2,1-5H3/b7-6-,15-14- | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RWSYPPRKMNWNII-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 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 | FDB000988 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131750902 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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