Showing metabocard for Brevetoxin B4a (HMDB0039967)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-12 01:31:06 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:56:25 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0039967 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Brevetoxin B4a | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Brevetoxin B4a, also known as BTXB4A, belongs to the class of organic compounds known as brevetoxins and derivatives. These are a group of cyclic polyether compounds produced naturally by a species of dinoflagellate known as Karenia brevis. They contain a Pentaoxapentacycloheptacos- 23-en-7-one derivative (type a brevetoxin) or a pentaoxapentacyclotetracosa- 8,23-dien-7-one derivative (type b brevetoxin). Brevetoxin B4a is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, brevetoxin B4A has been detected, but not quantified in, mollusks. This could make brevetoxin B4A a potential biomarker for the consumption of these foods. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0039967 (Brevetoxin B4a)
Mrv0541 05061311322D
87 97 0 0 0 0 999 V2000
4.0364 -15.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3150 -3.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4488 -5.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6429 -5.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8780 -7.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2717 -5.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5579 -7.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0403 -11.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7509 -15.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4654 -15.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1798 -15.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8943 -15.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6088 -15.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3232 -15.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0377 -15.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7522 -15.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4666 -15.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1811 -15.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8956 -15.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2393 -6.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8268 -7.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6101 -15.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2102 -6.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0362 -6.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4808 -6.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7082 -3.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8187 -3.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1824 -12.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6114 -12.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7548 -9.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6114 -9.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4280 -3.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7142 -5.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4748 -5.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7610 -7.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8969 -13.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4679 -13.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7535 -14.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9788 -4.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2353 -4.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1824 -12.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8969 -11.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7535 -15.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0403 -7.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3636 -5.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4644 -4.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7548 -8.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3258 -9.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0403 -9.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2249 -3.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6779 -5.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3258 -11.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8447 -3.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5111 -5.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1309 -6.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6114 -10.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9642 -7.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3245 -15.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6052 -3.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8255 -5.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4384 -4.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4679 -15.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7506 -6.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7247 -6.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0582 -4.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3444 -7.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3258 -10.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0390 -15.7243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.6114 -12.8368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0403 -12.0118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3245 -14.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.1885 -2.5810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1824 -15.3118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4679 -16.5493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1824 -14.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8969 -10.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3258 -8.2993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.1880 -5.7345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.0478 -3.6905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5517 -8.0857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.8083 -2.9508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.0010 -5.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0403 -10.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3340 -5.9910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.8551 -4.9144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1413 -7.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4679 -14.0743 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9 1 1 0 0 0 0
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12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
21 20 2 0 0 0 0
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24 20 1 0 0 0 0
25 23 1 0 0 0 0
39 2 1 0 0 0 0
39 26 1 0 0 0 0
40 3 1 0 0 0 0
40 27 2 0 0 0 0
41 28 1 0 0 0 0
41 36 1 0 0 0 0
41 37 1 0 0 0 0
42 28 1 0 0 0 0
42 29 1 0 0 0 0
43 38 1 0 0 0 0
44 21 1 0 0 0 0
45 23 1 0 0 0 0
46 26 1 0 0 0 0
47 30 1 0 0 0 0
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48 31 1 0 0 0 0
49 30 1 0 0 0 0
49 48 1 0 0 0 0
50 32 1 0 0 0 0
51 34 1 0 0 0 0
51 46 1 0 0 0 0
52 29 1 0 0 0 0
53 32 1 0 0 0 0
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55 33 1 0 0 0 0
56 31 1 0 0 0 0
57 35 1 0 0 0 0
58 22 1 0 0 0 0
59 27 1 0 0 0 0
60 39 1 0 0 0 0
60 45 1 0 0 0 0
61 40 1 0 0 0 0
61 50 1 0 0 0 0
62 43 1 0 0 0 0
63 4 1 0 0 0 0
63 24 1 0 0 0 0
63 57 1 0 0 0 0
64 5 1 0 0 0 0
64 25 1 0 0 0 0
64 54 1 0 0 0 0
65 6 1 0 0 0 0
65 34 1 0 0 0 0
65 53 1 0 0 0 0
66 7 1 0 0 0 0
66 35 1 0 0 0 0
66 55 1 0 0 0 0
67 8 1 0 0 0 0
67 52 1 0 0 0 0
67 56 1 0 0 0 0
68 43 1 0 0 0 0
68 58 2 0 0 0 0
69 36 1 0 0 0 0
70 52 1 0 0 0 0
71 58 1 0 0 0 0
72 59 2 0 0 0 0
73 62 2 0 0 0 0
74 62 1 0 0 0 0
76 42 1 0 0 0 0
76 56 1 0 0 0 0
77 44 1 0 0 0 0
77 48 1 0 0 0 0
78 45 1 0 0 0 0
78 51 1 0 0 0 0
79 46 1 0 0 0 0
79 53 1 0 0 0 0
80 47 1 0 0 0 0
80 57 1 0 0 0 0
81 50 1 0 0 0 0
81 59 1 0 0 0 0
82 54 1 0 0 0 0
82 60 1 0 0 0 0
83 49 1 0 0 0 0
83 67 1 0 0 0 0
84 55 1 0 0 0 0
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85 61 1 0 0 0 0
85 65 1 0 0 0 0
86 64 1 0 0 0 0
86 66 1 0 0 0 0
87 37 1 0 0 0 0
87 38 1 0 0 0 0
87 75 2 0 0 0 0
M END
3D MOL for HMDB0039967 (Brevetoxin B4a)HMDB0039967
RDKit 3D
Brevetoxin B4a
192202 0 0 0 0 0 0 0 0999 V2000
18.4946 1.5630 -2.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3094 1.1242 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9622 -0.2091 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4646 -1.3120 -1.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0874 -1.8106 -1.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5845 -2.4355 -0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4331 -1.6815 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4202 -0.5478 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3808 0.1607 1.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3894 1.3080 1.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7149 2.3591 0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8062 3.5297 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3765 3.3454 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6413 2.4735 1.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7121 2.6049 2.9718 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8814 1.5329 1.1020 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1710 0.6912 2.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4458 -0.3262 1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4758 -1.5164 1.9283 S 0 0 0 0 0 4 0 0 0 0 0 0
9.2654 -2.8187 2.1686 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0631 -1.4721 2.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8280 -0.8868 2.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9757 0.5392 1.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1887 1.3056 2.9442 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6223 -1.7692 0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4451 -1.4507 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4546 -2.4469 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2029 -2.3265 -1.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5655 -2.5043 -3.1924 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3896 -1.0788 -1.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8400 -0.7211 -3.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3220 -1.3339 -0.7967 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0073 -0.3908 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3521 -0.6934 0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4401 0.2394 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5731 -0.3976 0.1713 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8086 -0.0291 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6533 -0.9454 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1146 -0.8943 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3411 -2.0594 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8372 -1.1384 -1.2734 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9623 -0.3965 -1.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6262 0.9482 -2.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7737 -1.1833 -2.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2383 -0.8926 -2.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9716 -1.3826 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8146 -0.3919 -0.8198 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3272 -0.4900 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2929 0.6515 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5971 0.4038 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4024 0.2888 -1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4759 1.4438 0.1762 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.6473 1.0931 0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.4808 2.3031 0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2002 3.3242 1.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.4690 2.4964 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.8049 1.5375 -0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.7273 1.6719 -1.7920 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.0122 0.3893 -1.0308 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.3822 -0.0295 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.5119 -1.2024 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1297 -0.9324 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2172 -1.9006 -0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0355 -1.7605 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2403 -3.0023 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7517 -2.8446 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5496 -2.3946 2.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0715 -1.9672 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2754 -1.0675 0.4257 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7336 -0.0551 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8416 0.7629 0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3890 0.3668 0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6501 1.4461 0.1978 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2829 1.3555 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0860 1.9275 1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6473 2.3360 -0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1399 1.7696 -1.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0839 1.0219 -2.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9812 0.4355 -1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0610 1.3512 -1.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0578 1.0165 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4523 1.3000 -0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2542 0.0664 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2357 -0.1807 -0.3046 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3560 1.5001 2.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9291 1.1047 4.0746 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9792 2.7957 2.5804 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3554 2.6397 -2.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7449 1.0060 -3.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4988 1.2439 -3.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8443 1.8418 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2631 1.1640 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
20.0465 -0.0366 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0733 -0.3888 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6351 -0.9863 -2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2068 -2.1716 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4118 -0.9816 -2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9669 -2.5863 -2.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3008 -3.3028 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6003 -2.9909 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3562 -1.3210 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0328 -2.4283 1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3994 -1.0784 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4424 0.0610 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0491 -0.5659 2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3836 0.5153 2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4049 0.8306 1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4602 1.7726 2.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7598 1.9238 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7515 2.7336 1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2724 4.2894 0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9232 4.0096 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2013 3.0661 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8881 4.3664 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9531 1.8054 3.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9925 0.1406 2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9506 0.3264 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2519 -0.8295 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1909 -0.9015 3.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7405 -2.4989 3.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9854 -1.0325 2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7530 0.7576 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0150 0.9506 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1416 2.2403 2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5103 -2.8306 1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5171 -1.7684 0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5360 -1.7810 0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4967 -3.4538 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3872 -2.3000 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5020 -3.1981 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3842 -1.9195 -3.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5656 -1.0220 -3.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9261 -1.3003 -3.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7404 0.3733 -3.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6978 -0.3893 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3820 -0.6522 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6547 -1.7297 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2971 1.1952 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0925 -0.4404 1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4594 -0.6760 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2280 -1.9608 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7858 -2.9265 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3802 -2.4066 1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9362 -1.7079 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5236 0.9880 -2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1250 1.0404 -3.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9635 1.8101 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4545 -0.8287 -3.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5087 -2.2533 -2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6693 -1.2726 -3.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3371 0.2309 -2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6321 -2.2269 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5218 -0.3436 1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8533 1.6109 0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5083 0.7279 1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1064 -0.7682 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6440 1.0279 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3720 0.4635 -2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4347 0.7681 1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.1047 3.9514 2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4147 4.0171 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8684 2.8444 2.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.0913 3.4011 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.2200 -0.3197 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.9047 -2.1031 0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4049 -1.4270 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1430 -0.9588 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4095 -1.6662 1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4748 -3.5803 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5710 -3.7153 1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3735 -3.9150 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1320 -3.2219 2.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5312 -2.1592 2.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8190 -1.5720 2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3617 -2.6521 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5659 0.6315 -0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2669 0.6682 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9824 1.8656 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0808 0.1702 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7538 1.4307 2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3684 3.0013 1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0558 1.7544 2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3650 3.1595 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8388 2.9308 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7544 2.0192 -2.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0304 0.7953 -3.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6946 -0.5645 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8527 1.6621 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0208 1.7914 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4548 2.0828 -1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7912 0.3796 -2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5191 3.0214 1.7086 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
14 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
22 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
33 34 1 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
42 43 1 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 2 0
56 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 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
72 73 1 0
73 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
77 78 2 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
17 85 1 0
85 86 2 0
85 87 1 0
84 26 1 0
83 30 1 0
81 33 1 0
79 35 1 0
74 37 1 0
72 39 1 0
70 42 1 0
68 46 1 0
64 48 1 0
62 50 1 0
60 53 1 0
1 88 1 0
1 89 1 0
1 90 1 0
2 91 1 0
2 92 1 0
3 93 1 0
3 94 1 0
4 95 1 0
4 96 1 0
5 97 1 0
5 98 1 0
6 99 1 0
6100 1 0
7101 1 0
7102 1 0
8103 1 0
8104 1 0
9105 1 0
9106 1 0
10107 1 0
10108 1 0
11109 1 0
11110 1 0
12111 1 0
12112 1 0
13113 1 0
13114 1 0
15115 1 0
17116 1 0
18117 1 0
18118 1 0
21119 1 0
21120 1 0
22121 1 0
23122 1 0
23123 1 0
24124 1 0
25125 1 0
25126 1 0
26127 1 0
27128 1 0
27129 1 0
28130 1 0
29131 1 0
31132 1 0
31133 1 0
31134 1 0
33135 1 0
34136 1 0
34137 1 0
35138 1 0
37139 1 0
38140 1 0
38141 1 0
40142 1 0
40143 1 0
40144 1 0
43145 1 0
43146 1 0
43147 1 0
44148 1 0
44149 1 0
45150 1 0
45151 1 0
46152 1 0
48153 1 0
49154 1 0
49155 1 0
51156 1 0
51157 1 0
51158 1 0
53159 1 0
55160 1 0
55161 1 0
55162 1 0
56163 1 0
60164 1 0
61165 1 0
61166 1 0
62167 1 0
64168 1 0
65169 1 0
65170 1 0
66171 1 0
67172 1 0
67173 1 0
67174 1 0
68175 1 0
70176 1 0
71177 1 0
71178 1 0
72179 1 0
75180 1 0
75181 1 0
75182 1 0
76183 1 0
76184 1 0
77185 1 0
78186 1 0
79187 1 0
81188 1 0
82189 1 0
82190 1 0
83191 1 0
87192 1 0
M END
3D SDF for HMDB0039967 (Brevetoxin B4a)
Mrv0541 05061311322D
87 97 0 0 0 0 999 V2000
4.0364 -15.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3150 -3.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4488 -5.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6429 -5.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8780 -7.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2717 -5.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5579 -7.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0403 -11.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7509 -15.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4654 -15.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1798 -15.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8943 -15.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6088 -15.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3232 -15.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0377 -15.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7522 -15.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4666 -15.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1811 -15.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8956 -15.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2393 -6.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8268 -7.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6101 -15.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2102 -6.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0362 -6.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4808 -6.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7082 -3.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8187 -3.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1824 -12.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6114 -12.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7548 -9.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6114 -9.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4280 -3.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7142 -5.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4748 -5.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7610 -7.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8969 -13.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4679 -13.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7535 -14.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9788 -4.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2353 -4.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1824 -12.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8969 -11.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7535 -15.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0403 -7.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3636 -5.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4644 -4.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7548 -8.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3258 -9.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0403 -9.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2249 -3.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6779 -5.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3258 -11.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8447 -3.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5111 -5.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1309 -6.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6114 -10.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9642 -7.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3245 -15.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6052 -3.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8255 -5.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4384 -4.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4679 -15.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7506 -6.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7247 -6.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0582 -4.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3444 -7.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3258 -10.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0390 -15.7243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.6114 -12.8368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0403 -12.0118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3245 -14.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.1885 -2.5810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1824 -15.3118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4679 -16.5493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1824 -14.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8969 -10.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3258 -8.2993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.1880 -5.7345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.0478 -3.6905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5517 -8.0857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.8083 -2.9508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.0010 -5.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0403 -10.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3340 -5.9910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.8551 -4.9144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1413 -7.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4679 -14.0743 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9 1 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
21 20 2 0 0 0 0
22 19 1 0 0 0 0
24 20 1 0 0 0 0
25 23 1 0 0 0 0
39 2 1 0 0 0 0
39 26 1 0 0 0 0
40 3 1 0 0 0 0
40 27 2 0 0 0 0
41 28 1 0 0 0 0
41 36 1 0 0 0 0
41 37 1 0 0 0 0
42 28 1 0 0 0 0
42 29 1 0 0 0 0
43 38 1 0 0 0 0
44 21 1 0 0 0 0
45 23 1 0 0 0 0
46 26 1 0 0 0 0
47 30 1 0 0 0 0
47 44 1 0 0 0 0
48 31 1 0 0 0 0
49 30 1 0 0 0 0
49 48 1 0 0 0 0
50 32 1 0 0 0 0
51 34 1 0 0 0 0
51 46 1 0 0 0 0
52 29 1 0 0 0 0
53 32 1 0 0 0 0
54 33 1 0 0 0 0
55 33 1 0 0 0 0
56 31 1 0 0 0 0
57 35 1 0 0 0 0
58 22 1 0 0 0 0
59 27 1 0 0 0 0
60 39 1 0 0 0 0
60 45 1 0 0 0 0
61 40 1 0 0 0 0
61 50 1 0 0 0 0
62 43 1 0 0 0 0
63 4 1 0 0 0 0
63 24 1 0 0 0 0
63 57 1 0 0 0 0
64 5 1 0 0 0 0
64 25 1 0 0 0 0
64 54 1 0 0 0 0
65 6 1 0 0 0 0
65 34 1 0 0 0 0
65 53 1 0 0 0 0
66 7 1 0 0 0 0
66 35 1 0 0 0 0
66 55 1 0 0 0 0
67 8 1 0 0 0 0
67 52 1 0 0 0 0
67 56 1 0 0 0 0
68 43 1 0 0 0 0
68 58 2 0 0 0 0
69 36 1 0 0 0 0
70 52 1 0 0 0 0
71 58 1 0 0 0 0
72 59 2 0 0 0 0
73 62 2 0 0 0 0
74 62 1 0 0 0 0
76 42 1 0 0 0 0
76 56 1 0 0 0 0
77 44 1 0 0 0 0
77 48 1 0 0 0 0
78 45 1 0 0 0 0
78 51 1 0 0 0 0
79 46 1 0 0 0 0
79 53 1 0 0 0 0
80 47 1 0 0 0 0
80 57 1 0 0 0 0
81 50 1 0 0 0 0
81 59 1 0 0 0 0
82 54 1 0 0 0 0
82 60 1 0 0 0 0
83 49 1 0 0 0 0
83 67 1 0 0 0 0
84 55 1 0 0 0 0
84 63 1 0 0 0 0
85 61 1 0 0 0 0
85 65 1 0 0 0 0
86 64 1 0 0 0 0
86 66 1 0 0 0 0
87 37 1 0 0 0 0
87 38 1 0 0 0 0
87 75 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0039967
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCC\C(O)=N\C(CS(=O)CC(CO)CC1CC(O)C2(C)OC3CC4OC5CC6(C)OC7(C)CCC8OC9CC%10(C)OC%11C(CC%10OC9CC(C)C8OC7CC6OC5(C)C\C=C/C4OC3CC2O1)OC(=O)C=C%11C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C67H105NO18S/c1-9-10-11-12-13-14-15-16-17-18-19-22-58(71)68-43(62(73)74)38-87(75)37-41(36-69)28-42-29-52(70)67(8)56(76-42)31-48-49(83-67)30-47-44(77-48)21-20-24-63(4)57(80-47)35-66(7)55(84-63)33-54-64(5,86-66)25-23-45-60(82-54)39(2)26-46-51(78-45)34-65(6)53(79-46)32-50-61(85-65)40(3)27-59(72)81-50/h20-21,27,39,41-57,60-61,69-70H,9-19,22-26,28-38H2,1-8H3,(H,68,71)(H,73,74)/b21-20-
> <INCHI_KEY>
KYAFYTFKYPFMOV-MRCUWXFGSA-N
> <FORMULA>
C67H105NO18S
> <MOLECULAR_WEIGHT>
1244.612
> <EXACT_MASS>
1243.705236251
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
141.00409976892146
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(3-hydroxy-2-{[(21Z)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-14-yl]methyl}propanesulfinyl)-2-[(Z)-(1-hydroxytetradecylidene)amino]propanoic acid
> <ALOGPS_LOGP>
4.84
> <JCHEM_LOGP>
6.772200781666662
> <ALOGPS_LOGS>
-4.83
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.354980564307107
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6629538340931322
> <JCHEM_PKA_STRONGEST_BASIC>
0.9543661863147563
> <JCHEM_POLAR_SURFACE_AREA>
246.0199999999999
> <JCHEM_REFRACTIVITY>
324.7308999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.85e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(3-hydroxy-2-{[(21Z)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-14-yl]methyl}propanesulfinyl)-2-[(Z)-(1-hydroxytetradecylidene)amino]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0039967 (Brevetoxin B4a)HMDB0039967
RDKit 3D
Brevetoxin B4a
192202 0 0 0 0 0 0 0 0999 V2000
18.4946 1.5630 -2.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3094 1.1242 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9622 -0.2091 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4646 -1.3120 -1.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0874 -1.8106 -1.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5845 -2.4355 -0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4331 -1.6815 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4202 -0.5478 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3808 0.1607 1.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3894 1.3080 1.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7149 2.3591 0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8062 3.5297 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3765 3.3454 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6413 2.4735 1.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7121 2.6049 2.9718 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8814 1.5329 1.1020 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1710 0.6912 2.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4458 -0.3262 1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4758 -1.5164 1.9283 S 0 0 0 0 0 4 0 0 0 0 0 0
9.2654 -2.8187 2.1686 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0631 -1.4721 2.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8280 -0.8868 2.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9757 0.5392 1.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1887 1.3056 2.9442 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6223 -1.7692 0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4451 -1.4507 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4546 -2.4469 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2029 -2.3265 -1.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0039967 (Brevetoxin B4a)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 7.535 -29.352 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 45.388 -7.167 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 56.838 -9.971 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 38.533 -10.745 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 44.572 -13.892 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 52.774 -10.263 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 42.108 -14.557 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 35.542 -20.882 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 8.868 -28.582 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 10.202 -29.352 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 11.536 -28.582 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 12.869 -29.352 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 14.203 -28.582 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 15.537 -29.352 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 16.870 -28.582 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 18.204 -29.352 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 19.538 -28.582 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 20.871 -29.352 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 22.205 -28.582 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 35.913 -11.901 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 35.143 -13.234 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 23.539 -29.352 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 47.059 -12.275 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 37.401 -11.502 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 45.697 -12.995 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 47.989 -7.362 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 57.528 -7.394 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 30.207 -22.422 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 32.875 -22.422 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 36.876 -17.032 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 32.875 -17.802 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 53.066 -6.198 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 42.400 -10.493 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 51.286 -9.864 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 40.621 -14.158 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 31.541 -24.732 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 28.873 -24.732 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 27.540 -27.042 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 46.627 -8.082 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 56.439 -8.483 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 30.207 -23.962 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 31.541 -21.652 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 27.540 -28.582 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 35.542 -14.722 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 47.345 -10.762 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 49.400 -7.978 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 36.876 -15.492 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 34.208 -17.032 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 35.542 -17.802 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 54.553 -6.597 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 49.799 -9.465 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 34.208 -21.652 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 51.977 -7.287 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 43.887 -10.891 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 41.311 -11.582 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 32.875 -19.342 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 39.133 -13.760 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 24.872 -28.582 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 57.130 -5.907 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 46.341 -9.595 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 54.952 -8.085 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 28.873 -29.352 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 38.734 -12.272 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 44.286 -12.379 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 52.375 -8.775 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 41.710 -13.069 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 34.208 -20.112 0.000 0.00 0.00 C+0 HETATM 68 N UNK 0 26.206 -29.352 0.000 0.00 0.00 N+0 HETATM 69 O UNK 0 32.875 -23.962 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 35.542 -22.422 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 24.872 -27.042 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 58.219 -4.818 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 30.207 -28.582 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 28.873 -30.892 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 30.207 -27.042 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 31.541 -20.112 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 34.208 -15.492 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 48.884 -10.704 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 50.489 -6.889 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 38.363 -15.093 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 55.642 -5.508 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 44.802 -9.652 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 35.542 -19.342 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 39.823 -11.183 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 53.863 -9.174 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 43.197 -13.468 0.000 0.00 0.00 O+0 HETATM 87 S UNK 0 28.873 -26.272 0.000 0.00 0.00 S+0 CONECT 1 9 CONECT 2 39 CONECT 3 40 CONECT 4 63 CONECT 5 64 CONECT 6 65 CONECT 7 66 CONECT 8 67 CONECT 9 1 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 22 CONECT 20 21 24 CONECT 21 20 44 CONECT 22 19 58 CONECT 23 25 45 CONECT 24 20 63 CONECT 25 23 64 CONECT 26 39 46 CONECT 27 40 59 CONECT 28 41 42 CONECT 29 42 52 CONECT 30 47 49 CONECT 31 48 56 CONECT 32 50 53 CONECT 33 54 55 CONECT 34 51 65 CONECT 35 57 66 CONECT 36 41 69 CONECT 37 41 87 CONECT 38 43 87 CONECT 39 2 26 60 CONECT 40 3 27 61 CONECT 41 28 36 37 CONECT 42 28 29 76 CONECT 43 38 62 68 CONECT 44 21 47 77 CONECT 45 23 60 78 CONECT 46 26 51 79 CONECT 47 30 44 80 CONECT 48 31 49 77 CONECT 49 30 48 83 CONECT 50 32 61 81 CONECT 51 34 46 78 CONECT 52 29 67 70 CONECT 53 32 65 79 CONECT 54 33 64 82 CONECT 55 33 66 84 CONECT 56 31 67 76 CONECT 57 35 63 80 CONECT 58 22 68 71 CONECT 59 27 72 81 CONECT 60 39 45 82 CONECT 61 40 50 85 CONECT 62 43 73 74 CONECT 63 4 24 57 84 CONECT 64 5 25 54 86 CONECT 65 6 34 53 85 CONECT 66 7 35 55 86 CONECT 67 8 52 56 83 CONECT 68 43 58 CONECT 69 36 CONECT 70 52 CONECT 71 58 CONECT 72 59 CONECT 73 62 CONECT 74 62 CONECT 75 87 CONECT 76 42 56 CONECT 77 44 48 CONECT 78 45 51 CONECT 79 46 53 CONECT 80 47 57 CONECT 81 50 59 CONECT 82 54 60 CONECT 83 49 67 CONECT 84 55 63 CONECT 85 61 65 CONECT 86 64 66 CONECT 87 37 38 75 MASTER 0 0 0 0 0 0 0 0 87 0 194 0 END 3D PDB for HMDB0039967 (Brevetoxin B4a)COMPND HMDB0039967 HETATM 1 C1 UNL 1 18.495 1.563 -2.690 1.00 0.00 C HETATM 2 C2 UNL 1 18.309 1.124 -1.248 1.00 0.00 C HETATM 3 C3 UNL 1 18.962 -0.209 -1.053 1.00 0.00 C HETATM 4 C4 UNL 1 18.465 -1.312 -1.883 1.00 0.00 C HETATM 5 C5 UNL 1 17.087 -1.811 -1.811 1.00 0.00 C HETATM 6 C6 UNL 1 16.584 -2.436 -0.579 1.00 0.00 C HETATM 7 C7 UNL 1 16.433 -1.681 0.671 1.00 0.00 C HETATM 8 C8 UNL 1 15.420 -0.548 0.620 1.00 0.00 C HETATM 9 C9 UNL 1 15.381 0.161 1.947 1.00 0.00 C HETATM 10 C10 UNL 1 14.389 1.308 1.962 1.00 0.00 C HETATM 11 C11 UNL 1 14.715 2.359 0.963 1.00 0.00 C HETATM 12 C12 UNL 1 13.806 3.530 0.973 1.00 0.00 C HETATM 13 C13 UNL 1 12.376 3.345 0.673 1.00 0.00 C HETATM 14 C14 UNL 1 11.641 2.474 1.579 1.00 0.00 C HETATM 15 O1 UNL 1 11.712 2.605 2.972 1.00 0.00 O HETATM 16 N1 UNL 1 10.881 1.533 1.102 1.00 0.00 N HETATM 17 C15 UNL 1 10.171 0.691 2.088 1.00 0.00 C HETATM 18 C16 UNL 1 9.446 -0.326 1.239 1.00 0.00 C HETATM 19 S1 UNL 1 8.476 -1.516 1.928 1.00 0.00 S HETATM 20 O2 UNL 1 9.265 -2.819 2.169 1.00 0.00 O HETATM 21 C17 UNL 1 7.063 -1.472 2.831 1.00 0.00 C HETATM 22 C18 UNL 1 5.828 -0.887 2.138 1.00 0.00 C HETATM 23 C19 UNL 1 5.976 0.539 1.775 1.00 0.00 C HETATM 24 O3 UNL 1 6.189 1.306 2.944 1.00 0.00 O HETATM 25 C20 UNL 1 5.622 -1.769 0.928 1.00 0.00 C HETATM 26 C21 UNL 1 4.445 -1.451 0.096 1.00 0.00 C HETATM 27 C22 UNL 1 4.455 -2.447 -1.058 1.00 0.00 C HETATM 28 C23 UNL 1 3.203 -2.327 -1.835 1.00 0.00 C HETATM 29 O4 UNL 1 3.566 -2.504 -3.192 1.00 0.00 O HETATM 30 C24 UNL 1 2.390 -1.079 -1.617 1.00 0.00 C HETATM 31 C25 UNL 1 1.840 -0.721 -3.021 1.00 0.00 C HETATM 32 O5 UNL 1 1.322 -1.334 -0.797 1.00 0.00 O HETATM 33 C26 UNL 1 1.007 -0.391 0.139 1.00 0.00 C HETATM 34 C27 UNL 1 -0.352 -0.693 0.728 1.00 0.00 C HETATM 35 C28 UNL 1 -1.440 0.239 0.180 1.00 0.00 C HETATM 36 O6 UNL 1 -2.573 -0.398 0.171 1.00 0.00 O HETATM 37 C29 UNL 1 -3.809 -0.029 0.390 1.00 0.00 C HETATM 38 C30 UNL 1 -4.653 -0.945 -0.526 1.00 0.00 C HETATM 39 C31 UNL 1 -6.115 -0.894 -0.155 1.00 0.00 C HETATM 40 C32 UNL 1 -6.341 -2.059 0.814 1.00 0.00 C HETATM 41 O7 UNL 1 -6.837 -1.138 -1.273 1.00 0.00 O HETATM 42 C33 UNL 1 -7.962 -0.396 -1.507 1.00 0.00 C HETATM 43 C34 UNL 1 -7.626 0.948 -2.175 1.00 0.00 C HETATM 44 C35 UNL 1 -8.774 -1.183 -2.514 1.00 0.00 C HETATM 45 C36 UNL 1 -10.238 -0.893 -2.457 1.00 0.00 C HETATM 46 C37 UNL 1 -10.972 -1.383 -1.257 1.00 0.00 C HETATM 47 O8 UNL 1 -11.815 -0.392 -0.820 1.00 0.00 O HETATM 48 C38 UNL 1 -12.327 -0.490 0.430 1.00 0.00 C HETATM 49 C39 UNL 1 -13.293 0.651 0.658 1.00 0.00 C HETATM 50 C40 UNL 1 -14.597 0.404 -0.029 1.00 0.00 C HETATM 51 C41 UNL 1 -14.402 0.289 -1.547 1.00 0.00 C HETATM 52 O9 UNL 1 -15.476 1.444 0.176 1.00 0.00 O HETATM 53 C42 UNL 1 -16.647 1.093 0.838 1.00 0.00 C HETATM 54 C43 UNL 1 -17.481 2.303 0.901 1.00 0.00 C HETATM 55 C44 UNL 1 -17.200 3.324 1.933 1.00 0.00 C HETATM 56 C45 UNL 1 -18.469 2.496 0.063 1.00 0.00 C HETATM 57 C46 UNL 1 -18.805 1.538 -0.975 1.00 0.00 C HETATM 58 O10 UNL 1 -19.727 1.672 -1.792 1.00 0.00 O HETATM 59 O11 UNL 1 -18.012 0.389 -1.031 1.00 0.00 O HETATM 60 C47 UNL 1 -17.382 -0.029 0.174 1.00 0.00 C HETATM 61 C48 UNL 1 -16.512 -1.202 -0.134 1.00 0.00 C HETATM 62 C49 UNL 1 -15.130 -0.932 0.425 1.00 0.00 C HETATM 63 O12 UNL 1 -14.217 -1.901 -0.014 1.00 0.00 O HETATM 64 C50 UNL 1 -13.035 -1.760 0.746 1.00 0.00 C HETATM 65 C51 UNL 1 -12.240 -3.002 0.576 1.00 0.00 C HETATM 66 C52 UNL 1 -10.752 -2.845 0.790 1.00 0.00 C HETATM 67 C53 UNL 1 -10.550 -2.395 2.226 1.00 0.00 C HETATM 68 C54 UNL 1 -10.071 -1.967 -0.212 1.00 0.00 C HETATM 69 O13 UNL 1 -9.275 -1.067 0.426 1.00 0.00 O HETATM 70 C55 UNL 1 -8.734 -0.055 -0.269 1.00 0.00 C HETATM 71 C56 UNL 1 -7.842 0.763 0.625 1.00 0.00 C HETATM 72 C57 UNL 1 -6.389 0.367 0.587 1.00 0.00 C HETATM 73 O14 UNL 1 -5.650 1.446 0.198 1.00 0.00 O HETATM 74 C58 UNL 1 -4.283 1.356 0.396 1.00 0.00 C HETATM 75 C59 UNL 1 -4.086 1.927 1.818 1.00 0.00 C HETATM 76 C60 UNL 1 -3.647 2.336 -0.531 1.00 0.00 C HETATM 77 C61 UNL 1 -3.140 1.770 -1.807 1.00 0.00 C HETATM 78 C62 UNL 1 -2.084 1.022 -2.082 1.00 0.00 C HETATM 79 C63 UNL 1 -0.981 0.436 -1.287 1.00 0.00 C HETATM 80 O15 UNL 1 0.061 1.351 -1.266 1.00 0.00 O HETATM 81 C64 UNL 1 1.058 1.016 -0.372 1.00 0.00 C HETATM 82 C65 UNL 1 2.452 1.300 -0.832 1.00 0.00 C HETATM 83 C66 UNL 1 3.254 0.066 -1.222 1.00 0.00 C HETATM 84 O16 UNL 1 4.236 -0.181 -0.305 1.00 0.00 O HETATM 85 C67 UNL 1 9.356 1.500 2.946 1.00 0.00 C HETATM 86 O17 UNL 1 8.929 1.105 4.075 1.00 0.00 O HETATM 87 O18 UNL 1 8.979 2.796 2.580 1.00 0.00 O HETATM 88 H1 UNL 1 18.355 2.640 -2.790 1.00 0.00 H HETATM 89 H2 UNL 1 17.745 1.006 -3.293 1.00 0.00 H HETATM 90 H3 UNL 1 19.499 1.244 -3.020 1.00 0.00 H HETATM 91 H4 UNL 1 18.844 1.842 -0.589 1.00 0.00 H HETATM 92 H5 UNL 1 17.263 1.164 -1.001 1.00 0.00 H HETATM 93 H6 UNL 1 20.046 -0.037 -1.387 1.00 0.00 H HETATM 94 H7 UNL 1 19.073 -0.389 0.023 1.00 0.00 H HETATM 95 H8 UNL 1 18.635 -0.986 -2.975 1.00 0.00 H HETATM 96 H9 UNL 1 19.207 -2.172 -1.770 1.00 0.00 H HETATM 97 H10 UNL 1 16.412 -0.982 -2.183 1.00 0.00 H HETATM 98 H11 UNL 1 16.967 -2.586 -2.647 1.00 0.00 H HETATM 99 H12 UNL 1 17.301 -3.303 -0.344 1.00 0.00 H HETATM 100 H13 UNL 1 15.600 -2.991 -0.778 1.00 0.00 H HETATM 101 H14 UNL 1 17.356 -1.321 1.145 1.00 0.00 H HETATM 102 H15 UNL 1 16.033 -2.428 1.442 1.00 0.00 H HETATM 103 H16 UNL 1 14.399 -1.078 0.567 1.00 0.00 H HETATM 104 H17 UNL 1 15.442 0.061 -0.260 1.00 0.00 H HETATM 105 H18 UNL 1 15.049 -0.566 2.724 1.00 0.00 H HETATM 106 H19 UNL 1 16.384 0.515 2.271 1.00 0.00 H HETATM 107 H20 UNL 1 13.405 0.831 1.789 1.00 0.00 H HETATM 108 H21 UNL 1 14.460 1.773 2.980 1.00 0.00 H HETATM 109 H22 UNL 1 14.760 1.924 -0.078 1.00 0.00 H HETATM 110 H23 UNL 1 15.752 2.734 1.196 1.00 0.00 H HETATM 111 H24 UNL 1 14.272 4.289 0.257 1.00 0.00 H HETATM 112 H25 UNL 1 13.923 4.010 1.996 1.00 0.00 H HETATM 113 H26 UNL 1 12.201 3.066 -0.405 1.00 0.00 H HETATM 114 H27 UNL 1 11.888 4.366 0.742 1.00 0.00 H HETATM 115 H28 UNL 1 11.953 1.805 3.528 1.00 0.00 H HETATM 116 H29 UNL 1 10.993 0.141 2.636 1.00 0.00 H HETATM 117 H30 UNL 1 8.951 0.326 0.429 1.00 0.00 H HETATM 118 H31 UNL 1 10.252 -0.830 0.559 1.00 0.00 H HETATM 119 H32 UNL 1 7.191 -0.901 3.805 1.00 0.00 H HETATM 120 H33 UNL 1 6.740 -2.499 3.202 1.00 0.00 H HETATM 121 H34 UNL 1 4.985 -1.032 2.819 1.00 0.00 H HETATM 122 H35 UNL 1 6.753 0.758 1.054 1.00 0.00 H HETATM 123 H36 UNL 1 5.015 0.951 1.378 1.00 0.00 H HETATM 124 H37 UNL 1 6.142 2.240 2.668 1.00 0.00 H HETATM 125 H38 UNL 1 5.510 -2.831 1.295 1.00 0.00 H HETATM 126 H39 UNL 1 6.517 -1.768 0.266 1.00 0.00 H HETATM 127 H40 UNL 1 3.536 -1.781 0.705 1.00 0.00 H HETATM 128 H41 UNL 1 4.497 -3.454 -0.596 1.00 0.00 H HETATM 129 H42 UNL 1 5.387 -2.300 -1.671 1.00 0.00 H HETATM 130 H43 UNL 1 2.502 -3.198 -1.649 1.00 0.00 H HETATM 131 H44 UNL 1 4.384 -1.920 -3.293 1.00 0.00 H HETATM 132 H45 UNL 1 2.566 -1.022 -3.817 1.00 0.00 H HETATM 133 H46 UNL 1 0.926 -1.300 -3.247 1.00 0.00 H HETATM 134 H47 UNL 1 1.740 0.373 -3.148 1.00 0.00 H HETATM 135 H48 UNL 1 1.698 -0.389 1.041 1.00 0.00 H HETATM 136 H49 UNL 1 -0.382 -0.652 1.833 1.00 0.00 H HETATM 137 H50 UNL 1 -0.655 -1.730 0.458 1.00 0.00 H HETATM 138 H51 UNL 1 -1.297 1.195 0.662 1.00 0.00 H HETATM 139 H52 UNL 1 -4.092 -0.440 1.422 1.00 0.00 H HETATM 140 H53 UNL 1 -4.459 -0.676 -1.583 1.00 0.00 H HETATM 141 H54 UNL 1 -4.228 -1.961 -0.391 1.00 0.00 H HETATM 142 H55 UNL 1 -6.786 -2.927 0.314 1.00 0.00 H HETATM 143 H56 UNL 1 -5.380 -2.407 1.257 1.00 0.00 H HETATM 144 H57 UNL 1 -6.936 -1.708 1.704 1.00 0.00 H HETATM 145 H58 UNL 1 -6.524 0.988 -2.419 1.00 0.00 H HETATM 146 H59 UNL 1 -8.125 1.040 -3.178 1.00 0.00 H HETATM 147 H60 UNL 1 -7.964 1.810 -1.596 1.00 0.00 H HETATM 148 H61 UNL 1 -8.454 -0.829 -3.544 1.00 0.00 H HETATM 149 H62 UNL 1 -8.509 -2.253 -2.547 1.00 0.00 H HETATM 150 H63 UNL 1 -10.669 -1.273 -3.432 1.00 0.00 H HETATM 151 H64 UNL 1 -10.337 0.231 -2.559 1.00 0.00 H HETATM 152 H65 UNL 1 -11.632 -2.227 -1.618 1.00 0.00 H HETATM 153 H66 UNL 1 -11.522 -0.344 1.174 1.00 0.00 H HETATM 154 H67 UNL 1 -12.853 1.611 0.295 1.00 0.00 H HETATM 155 H68 UNL 1 -13.508 0.728 1.746 1.00 0.00 H HETATM 156 H69 UNL 1 -14.106 -0.768 -1.756 1.00 0.00 H HETATM 157 H70 UNL 1 -13.644 1.028 -1.877 1.00 0.00 H HETATM 158 H71 UNL 1 -15.372 0.463 -2.021 1.00 0.00 H HETATM 159 H72 UNL 1 -16.435 0.768 1.888 1.00 0.00 H HETATM 160 H73 UNL 1 -18.105 3.951 2.083 1.00 0.00 H HETATM 161 H74 UNL 1 -16.415 4.017 1.528 1.00 0.00 H HETATM 162 H75 UNL 1 -16.868 2.844 2.878 1.00 0.00 H HETATM 163 H76 UNL 1 -19.091 3.401 0.106 1.00 0.00 H HETATM 164 H77 UNL 1 -18.220 -0.320 0.877 1.00 0.00 H HETATM 165 H78 UNL 1 -16.905 -2.103 0.412 1.00 0.00 H HETATM 166 H79 UNL 1 -16.405 -1.427 -1.202 1.00 0.00 H HETATM 167 H80 UNL 1 -15.143 -0.959 1.532 1.00 0.00 H HETATM 168 H81 UNL 1 -13.409 -1.666 1.808 1.00 0.00 H HETATM 169 H82 UNL 1 -12.475 -3.580 -0.362 1.00 0.00 H HETATM 170 H83 UNL 1 -12.571 -3.715 1.392 1.00 0.00 H HETATM 171 H84 UNL 1 -10.373 -3.915 0.762 1.00 0.00 H HETATM 172 H85 UNL 1 -10.132 -3.222 2.876 1.00 0.00 H HETATM 173 H86 UNL 1 -11.531 -2.159 2.730 1.00 0.00 H HETATM 174 H87 UNL 1 -9.819 -1.572 2.324 1.00 0.00 H HETATM 175 H88 UNL 1 -9.362 -2.652 -0.772 1.00 0.00 H HETATM 176 H89 UNL 1 -9.566 0.632 -0.605 1.00 0.00 H HETATM 177 H90 UNL 1 -8.267 0.668 1.670 1.00 0.00 H HETATM 178 H91 UNL 1 -7.982 1.866 0.427 1.00 0.00 H HETATM 179 H92 UNL 1 -6.081 0.170 1.661 1.00 0.00 H HETATM 180 H93 UNL 1 -4.754 1.431 2.553 1.00 0.00 H HETATM 181 H94 UNL 1 -4.368 3.001 1.839 1.00 0.00 H HETATM 182 H95 UNL 1 -3.056 1.754 2.188 1.00 0.00 H HETATM 183 H96 UNL 1 -4.365 3.160 -0.835 1.00 0.00 H HETATM 184 H97 UNL 1 -2.839 2.931 -0.007 1.00 0.00 H HETATM 185 H98 UNL 1 -3.754 2.019 -2.685 1.00 0.00 H HETATM 186 H99 UNL 1 -2.030 0.795 -3.133 1.00 0.00 H HETATM 187 HA0 UNL 1 -0.695 -0.565 -1.684 1.00 0.00 H HETATM 188 HA1 UNL 1 0.853 1.662 0.539 1.00 0.00 H HETATM 189 HA2 UNL 1 3.021 1.791 0.016 1.00 0.00 H HETATM 190 HA3 UNL 1 2.455 2.083 -1.624 1.00 0.00 H HETATM 191 HA4 UNL 1 3.791 0.380 -2.176 1.00 0.00 H HETATM 192 HA5 UNL 1 8.519 3.021 1.709 1.00 0.00 H CONECT 1 2 88 89 90 CONECT 2 3 91 92 CONECT 3 4 93 94 CONECT 4 5 95 96 CONECT 5 6 97 98 CONECT 6 7 99 100 CONECT 7 8 101 102 CONECT 8 9 103 104 CONECT 9 10 105 106 CONECT 10 11 107 108 CONECT 11 12 109 110 CONECT 12 13 111 112 CONECT 13 14 113 114 CONECT 14 15 16 16 CONECT 15 115 CONECT 16 17 CONECT 17 18 85 116 CONECT 18 19 117 118 CONECT 19 20 20 21 CONECT 21 22 119 120 CONECT 22 23 25 121 CONECT 23 24 122 123 CONECT 24 124 CONECT 25 26 125 126 CONECT 26 27 84 127 CONECT 27 28 128 129 CONECT 28 29 30 130 CONECT 29 131 CONECT 30 31 32 83 CONECT 31 132 133 134 CONECT 32 33 CONECT 33 34 81 135 CONECT 34 35 136 137 CONECT 35 36 79 138 CONECT 36 37 CONECT 37 38 74 139 CONECT 38 39 140 141 CONECT 39 40 41 72 CONECT 40 142 143 144 CONECT 41 42 CONECT 42 43 44 70 CONECT 43 145 146 147 CONECT 44 45 148 149 CONECT 45 46 150 151 CONECT 46 47 68 152 CONECT 47 48 CONECT 48 49 64 153 CONECT 49 50 154 155 CONECT 50 51 52 62 CONECT 51 156 157 158 CONECT 52 53 CONECT 53 54 60 159 CONECT 54 55 56 56 CONECT 55 160 161 162 CONECT 56 57 163 CONECT 57 58 58 59 CONECT 59 60 CONECT 60 61 164 CONECT 61 62 165 166 CONECT 62 63 167 CONECT 63 64 CONECT 64 65 168 CONECT 65 66 169 170 CONECT 66 67 68 171 CONECT 67 172 173 174 CONECT 68 69 175 CONECT 69 70 CONECT 70 71 176 CONECT 71 72 177 178 CONECT 72 73 179 CONECT 73 74 CONECT 74 75 76 CONECT 75 180 181 182 CONECT 76 77 183 184 CONECT 77 78 78 185 CONECT 78 79 186 CONECT 79 80 187 CONECT 80 81 CONECT 81 82 188 CONECT 82 83 189 190 CONECT 83 84 191 CONECT 85 86 86 87 CONECT 87 192 END SMILES for HMDB0039967 (Brevetoxin B4a)CCCCCCCCCCCCC\C(O)=N\C(CS(=O)CC(CO)CC1CC(O)C2(C)OC3CC4OC5CC6(C)OC7(C)CCC8OC9CC%10(C)OC%11C(CC%10OC9CC(C)C8OC7CC6OC5(C)C\C=C/C4OC3CC2O1)OC(=O)C=C%11C)C(O)=O INCHI for HMDB0039967 (Brevetoxin B4a)InChI=1S/C67H105NO18S/c1-9-10-11-12-13-14-15-16-17-18-19-22-58(71)68-43(62(73)74)38-87(75)37-41(36-69)28-42-29-52(70)67(8)56(76-42)31-48-49(83-67)30-47-44(77-48)21-20-24-63(4)57(80-47)35-66(7)55(84-63)33-54-64(5,86-66)25-23-45-60(82-54)39(2)26-46-51(78-45)34-65(6)53(79-46)32-50-61(85-65)40(3)27-59(72)81-50/h20-21,27,39,41-57,60-61,69-70H,9-19,22-26,28-38H2,1-8H3,(H,68,71)(H,73,74)/b21-20- 3D Structure for HMDB0039967 (Brevetoxin B4a) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C67H105NO18S | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1244.612 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1243.705236251 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-(3-hydroxy-2-{[(21Z)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-14-yl]methyl}propanesulfinyl)-2-[(Z)-(1-hydroxytetradecylidene)amino]propanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-(3-hydroxy-2-{[(21Z)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-14-yl]methyl}propanesulfinyl)-2-[(Z)-(1-hydroxytetradecylidene)amino]propanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 260270-43-7 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCC\C(O)=N\C(CS(=O)CC(CO)CC1CC(O)C2(C)OC3CC4OC5CC6(C)OC7(C)CCC8OC9CC%10(C)OC%11C(CC%10OC9CC(C)C8OC7CC6OC5(C)C\C=C/C4OC3CC2O1)OC(=O)C=C%11C)C(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C67H105NO18S/c1-9-10-11-12-13-14-15-16-17-18-19-22-58(71)68-43(62(73)74)38-87(75)37-41(36-69)28-42-29-52(70)67(8)56(76-42)31-48-49(83-67)30-47-44(77-48)21-20-24-63(4)57(80-47)35-66(7)55(84-63)33-54-64(5,86-66)25-23-45-60(82-54)39(2)26-46-51(78-45)34-65(6)53(79-46)32-50-61(85-65)40(3)27-59(72)81-50/h20-21,27,39,41-57,60-61,69-70H,9-19,22-26,28-38H2,1-8H3,(H,68,71)(H,73,74)/b21-20- | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KYAFYTFKYPFMOV-MRCUWXFGSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as brevetoxins and derivatives. These are a group of cyclic polyether compounds produced naturally by a species of dinoflagellate known as Karenia brevis. They contain a Pentaoxapentacycloheptacos- 23-en-7-one derivative (type a brevetoxin) or a pentaoxapentacyclotetracosa- 8,23-dien-7-one derivative (type b brevetoxin). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Brevetoxins and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Brevetoxins and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | 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 | FDB019634 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131752771 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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