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Showing metabocard for Brevetoxin B4b (HMDB0039968)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-12 01:31:14 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:56:25 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0039968 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Brevetoxin B4b | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Brevetoxin B4b, also known as BTXB4B, 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 B4b is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, brevetoxin B4B has been detected, but not quantified in, mollusks. This could make brevetoxin B4B a potential biomarker for the consumption of these foods. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0039968 (Brevetoxin B4b)
Mrv0541 05061311322D
89 99 0 0 0 0 999 V2000
3.6666 -17.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3742 -5.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5079 -6.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7021 -7.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9371 -8.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3308 -6.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6170 -9.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0994 -12.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3810 -16.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0955 -17.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8100 -16.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5245 -17.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2389 -16.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9534 -17.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6679 -16.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3823 -17.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0968 -16.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8113 -17.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5258 -16.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2402 -17.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9547 -16.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2984 -7.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8859 -8.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6692 -17.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2693 -7.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0953 -7.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5399 -8.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7673 -5.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8778 -5.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2415 -13.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6705 -13.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8139 -10.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6705 -10.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4871 -4.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7734 -7.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5339 -6.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8202 -8.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9560 -14.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5270 -14.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8126 -15.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0379 -5.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2944 -5.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2415 -14.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9560 -12.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8126 -16.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0994 -9.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4227 -7.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5235 -5.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8139 -9.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3849 -10.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0994 -10.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2840 -4.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7370 -6.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3849 -12.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9038 -5.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5702 -7.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1900 -7.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6705 -11.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0233 -8.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3836 -16.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6643 -4.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8846 -6.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4975 -5.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5270 -17.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8097 -7.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7838 -8.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1173 -6.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4035 -8.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3849 -12.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0981 -17.1045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.6705 -14.2170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0994 -13.3920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3836 -15.8670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.2476 -3.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2415 -16.6920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5270 -17.9295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2415 -15.8670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9560 -12.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3849 -9.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.2471 -7.1148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.1069 -5.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6108 -9.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.8674 -4.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0601 -6.5511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0994 -11.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3931 -7.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.9142 -6.2947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.2004 -8.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5270 -15.4545 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
20 19 1 0 0 0 0
21 20 1 0 0 0 0
23 22 2 0 0 0 0
24 21 1 0 0 0 0
26 22 1 0 0 0 0
27 25 1 0 0 0 0
41 2 1 0 0 0 0
41 28 1 0 0 0 0
42 3 1 0 0 0 0
42 29 2 0 0 0 0
43 30 1 0 0 0 0
43 38 1 0 0 0 0
43 39 1 0 0 0 0
44 30 1 0 0 0 0
44 31 1 0 0 0 0
45 40 1 0 0 0 0
46 23 1 0 0 0 0
47 25 1 0 0 0 0
48 28 1 0 0 0 0
49 32 1 0 0 0 0
49 46 1 0 0 0 0
50 33 1 0 0 0 0
51 32 1 0 0 0 0
51 50 1 0 0 0 0
52 34 1 0 0 0 0
53 36 1 0 0 0 0
53 48 1 0 0 0 0
54 31 1 0 0 0 0
55 34 1 0 0 0 0
56 35 1 0 0 0 0
57 35 1 0 0 0 0
58 33 1 0 0 0 0
59 37 1 0 0 0 0
60 24 1 0 0 0 0
61 29 1 0 0 0 0
62 41 1 0 0 0 0
62 47 1 0 0 0 0
63 42 1 0 0 0 0
63 52 1 0 0 0 0
64 45 1 0 0 0 0
65 4 1 0 0 0 0
65 26 1 0 0 0 0
65 59 1 0 0 0 0
66 5 1 0 0 0 0
66 27 1 0 0 0 0
66 56 1 0 0 0 0
67 6 1 0 0 0 0
67 36 1 0 0 0 0
67 55 1 0 0 0 0
68 7 1 0 0 0 0
68 37 1 0 0 0 0
68 57 1 0 0 0 0
69 8 1 0 0 0 0
69 54 1 0 0 0 0
69 58 1 0 0 0 0
70 45 1 0 0 0 0
70 60 2 0 0 0 0
71 38 1 0 0 0 0
72 54 1 0 0 0 0
73 60 1 0 0 0 0
74 61 2 0 0 0 0
75 64 2 0 0 0 0
76 64 1 0 0 0 0
78 44 1 0 0 0 0
78 58 1 0 0 0 0
79 46 1 0 0 0 0
79 50 1 0 0 0 0
80 47 1 0 0 0 0
80 53 1 0 0 0 0
81 48 1 0 0 0 0
81 55 1 0 0 0 0
82 49 1 0 0 0 0
82 59 1 0 0 0 0
83 52 1 0 0 0 0
83 61 1 0 0 0 0
84 56 1 0 0 0 0
84 62 1 0 0 0 0
85 51 1 0 0 0 0
85 69 1 0 0 0 0
86 57 1 0 0 0 0
86 65 1 0 0 0 0
87 63 1 0 0 0 0
87 67 1 0 0 0 0
88 66 1 0 0 0 0
88 68 1 0 0 0 0
89 39 1 0 0 0 0
89 40 1 0 0 0 0
89 77 2 0 0 0 0
M END
3D MOL for HMDB0039968 (Brevetoxin B4b)HMDB0039968
RDKit 3D
Brevetoxin B4b
198208 0 0 0 0 0 0 0 0999 V2000
3.0134 1.4133 -9.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9659 2.9134 -9.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8925 3.3607 -8.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9273 4.8754 -8.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8837 5.4078 -7.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0965 4.9077 -6.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4541 5.3129 -5.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5101 4.7342 -4.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7401 5.0012 -3.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0240 4.5171 -3.8952 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1196 4.8810 -2.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4729 4.4523 -3.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5745 4.7809 -2.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3121 4.0845 -1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3314 4.3017 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7945 3.4847 1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4851 3.5031 2.3905 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7543 2.8060 1.1157 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0318 1.9684 2.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6622 2.5738 2.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7483 1.4922 3.3586 S 0 0 0 0 0 4 0 0 0 0 0 0
3.3450 2.0539 3.5556 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5217 1.1271 4.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5629 0.1616 5.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2354 -0.1295 7.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5429 -0.9641 7.8577 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3975 -1.0378 4.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4542 -2.0753 5.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0846 -1.4940 5.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0422 -2.1541 4.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0716 -1.3237 4.4412 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6427 -2.3346 3.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8073 -1.0445 2.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7100 -3.1148 2.4571 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3269 -3.4295 1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2871 -3.5878 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8275 -4.6878 -0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2832 -4.8267 -1.9425 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9680 -4.2573 -2.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7443 -3.3445 -3.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0427 -2.7812 -3.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8310 -2.8421 -5.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2076 -1.4611 -3.6975 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9680 -0.9613 -2.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0363 -0.5786 -1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4962 0.3529 -3.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0950 1.2956 -2.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1071 0.7196 -1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5749 0.3439 -0.1762 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2303 0.2820 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5873 -0.8440 1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3244 -1.1647 3.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6568 -2.6709 3.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4007 -1.0084 4.0892 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9120 -0.4955 5.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8461 -0.5949 6.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9581 -1.7881 6.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7292 0.3383 7.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6440 1.4723 7.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4946 2.3501 8.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6311 1.5291 6.1924 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3080 0.9394 4.9546 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4786 0.8792 4.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5890 -0.4034 3.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3070 -0.1756 2.1144 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6906 0.0313 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9724 -1.1183 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2000 -0.6837 -1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2679 0.3745 -1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9180 -0.2687 -2.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2779 -1.2819 -2.7178 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1221 -1.7818 -2.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0532 -3.2482 -2.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1946 -3.6796 -3.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8841 -4.9892 -3.4733 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8411 -5.3566 -2.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9313 -6.1768 -3.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3163 -6.3293 -1.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8796 -6.0917 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7929 -5.9378 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6662 -5.9443 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3731 -5.8375 1.3231 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1135 -4.6961 1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6254 -4.6187 2.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9094 -3.1596 3.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4728 -3.2318 4.5156 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8009 0.6527 1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1606 -0.2206 2.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2874 0.3802 0.1267 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3483 0.9579 -8.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6729 1.0761 -10.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0275 1.0599 -9.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9475 3.2882 -9.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7731 3.4164 -10.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0997 2.8852 -7.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9033 3.0252 -8.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9227 5.2797 -8.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6284 5.2324 -9.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9765 6.5005 -7.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0955 5.0232 -7.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3335 5.3763 -5.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9769 3.8127 -5.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2599 4.9608 -6.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4521 6.4196 -5.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6530 5.1687 -3.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3582 3.6194 -4.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6279 4.4678 -2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8602 6.0866 -3.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2915 5.0421 -4.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0141 3.4347 -4.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1204 5.9724 -2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8602 4.3648 -1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4585 3.3430 -3.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7304 4.9023 -4.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4997 4.3129 -2.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7181 5.8587 -2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2479 2.9720 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3167 4.3649 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2954 3.9116 -0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3215 5.3503 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7988 2.7281 2.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5189 1.8638 3.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8088 3.5730 2.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1187 2.7971 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5574 2.0602 5.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4661 0.6093 4.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6409 0.7209 5.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3589 0.8459 7.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3004 -0.4664 6.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6898 -0.7752 8.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1358 -0.6227 3.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4361 -1.4634 4.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7948 -2.4130 6.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0567 -0.3955 5.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7009 -1.6006 6.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7909 -3.1498 4.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1839 -0.7870 5.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7616 -0.9555 1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7822 -0.1557 3.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9259 -0.8813 1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0445 -2.6214 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2279 -2.6627 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6589 -3.8816 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9157 -4.5280 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3453 -3.6766 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2222 -4.0124 -4.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0053 -2.5551 -3.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6236 -2.2301 -5.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9880 -3.8848 -5.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8368 -2.4445 -5.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3256 -1.1638 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0607 0.4816 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9713 -0.8075 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2315 0.0948 -4.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6698 0.8723 -3.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6805 2.0279 -2.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3677 1.9726 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8233 1.5677 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9729 1.2161 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5330 -0.4723 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4482 -1.7674 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6400 -3.0135 4.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7940 -3.1722 2.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5861 -2.8903 2.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7941 -1.0895 5.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0171 -1.6553 6.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7666 -2.0900 5.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5114 -2.6365 6.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9380 0.2268 7.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4428 1.4343 4.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3944 1.0296 4.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4410 1.7830 3.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2541 -1.0691 3.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1633 0.9403 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9272 -1.6154 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2160 -1.9003 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5719 -1.5647 -1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8702 1.4109 -1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1077 0.1471 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5854 0.3431 -2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3245 0.3680 -2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1261 -1.6965 -1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1078 -3.6330 -2.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7261 -3.8519 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8832 -3.6358 -4.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1115 -6.1636 -3.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0037 -5.8154 -4.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2447 -7.2475 -3.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0081 -7.3957 -1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4496 -6.4080 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7605 -6.0147 0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0252 -5.7761 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9286 -6.8485 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0048 -4.7449 0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5350 -5.1884 3.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8521 -4.9650 3.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6650 -2.7947 2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0839 0.8901 -0.7020 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
16 18 2 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
24 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
32 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
40 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
56 58 2 0
58 59 1 0
59 60 2 0
59 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
67 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
79 80 2 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
19 87 1 0
87 88 2 0
87 89 1 0
86 28 1 0
85 32 1 0
83 35 1 0
81 37 1 0
76 39 1 0
74 41 1 0
72 44 1 0
70 48 1 0
66 50 1 0
64 52 1 0
62 55 1 0
1 90 1 0
1 91 1 0
1 92 1 0
2 93 1 0
2 94 1 0
3 95 1 0
3 96 1 0
4 97 1 0
4 98 1 0
5 99 1 0
5100 1 0
6101 1 0
6102 1 0
7103 1 0
7104 1 0
8105 1 0
8106 1 0
9107 1 0
9108 1 0
10109 1 0
10110 1 0
11111 1 0
11112 1 0
12113 1 0
12114 1 0
13115 1 0
13116 1 0
14117 1 0
14118 1 0
15119 1 0
15120 1 0
17121 1 0
19122 1 0
20123 1 0
20124 1 0
23125 1 0
23126 1 0
24127 1 0
25128 1 0
25129 1 0
26130 1 0
27131 1 0
27132 1 0
28133 1 0
29134 1 0
29135 1 0
30136 1 0
31137 1 0
33138 1 0
33139 1 0
33140 1 0
35141 1 0
36142 1 0
36143 1 0
37144 1 0
39145 1 0
40146 1 0
40147 1 0
42148 1 0
42149 1 0
42150 1 0
45151 1 0
45152 1 0
45153 1 0
46154 1 0
46155 1 0
47156 1 0
47157 1 0
48158 1 0
50159 1 0
51160 1 0
51161 1 0
53162 1 0
53163 1 0
53164 1 0
55165 1 0
57166 1 0
57167 1 0
57168 1 0
58169 1 0
62170 1 0
63171 1 0
63172 1 0
64173 1 0
66174 1 0
67175 1 0
67176 1 0
68177 1 0
69178 1 0
69179 1 0
69180 1 0
70181 1 0
72182 1 0
73183 1 0
73184 1 0
74185 1 0
77186 1 0
77187 1 0
77188 1 0
78189 1 0
78190 1 0
79191 1 0
80192 1 0
81193 1 0
83194 1 0
84195 1 0
84196 1 0
85197 1 0
89198 1 0
M END
3D SDF for HMDB0039968 (Brevetoxin B4b)
Mrv0541 05061311322D
89 99 0 0 0 0 999 V2000
3.6666 -17.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3742 -5.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5079 -6.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7021 -7.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9371 -8.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3308 -6.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6170 -9.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0994 -12.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3810 -16.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0955 -17.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8100 -16.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5245 -17.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2389 -16.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9534 -17.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6679 -16.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3823 -17.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0968 -16.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8113 -17.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5258 -16.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2402 -17.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9547 -16.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2984 -7.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8859 -8.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6692 -17.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2693 -7.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0953 -7.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5399 -8.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7673 -5.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8778 -5.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2415 -13.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6705 -13.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8139 -10.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6705 -10.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4871 -4.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7734 -7.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5339 -6.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8202 -8.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9560 -14.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5270 -14.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8126 -15.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0379 -5.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2944 -5.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2415 -14.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9560 -12.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8126 -16.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0994 -9.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4227 -7.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5235 -5.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8139 -9.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3849 -10.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0994 -10.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2840 -4.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7370 -6.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3849 -12.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9038 -5.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5702 -7.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1900 -7.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6705 -11.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0233 -8.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3836 -16.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6643 -4.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8846 -6.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4975 -5.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5270 -17.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8097 -7.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7838 -8.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1173 -6.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4035 -8.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3849 -12.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0981 -17.1045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.6705 -14.2170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0994 -13.3920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3836 -15.8670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.2476 -3.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2415 -16.6920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5270 -17.9295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2415 -15.8670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9560 -12.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3849 -9.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.2471 -7.1148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.1069 -5.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6108 -9.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.8674 -4.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0601 -6.5511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0994 -11.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3931 -7.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.9142 -6.2947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.2004 -8.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5270 -15.4545 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
20 19 1 0 0 0 0
21 20 1 0 0 0 0
23 22 2 0 0 0 0
24 21 1 0 0 0 0
26 22 1 0 0 0 0
27 25 1 0 0 0 0
41 2 1 0 0 0 0
41 28 1 0 0 0 0
42 3 1 0 0 0 0
42 29 2 0 0 0 0
43 30 1 0 0 0 0
43 38 1 0 0 0 0
43 39 1 0 0 0 0
44 30 1 0 0 0 0
44 31 1 0 0 0 0
45 40 1 0 0 0 0
46 23 1 0 0 0 0
47 25 1 0 0 0 0
48 28 1 0 0 0 0
49 32 1 0 0 0 0
49 46 1 0 0 0 0
50 33 1 0 0 0 0
51 32 1 0 0 0 0
51 50 1 0 0 0 0
52 34 1 0 0 0 0
53 36 1 0 0 0 0
53 48 1 0 0 0 0
54 31 1 0 0 0 0
55 34 1 0 0 0 0
56 35 1 0 0 0 0
57 35 1 0 0 0 0
58 33 1 0 0 0 0
59 37 1 0 0 0 0
60 24 1 0 0 0 0
61 29 1 0 0 0 0
62 41 1 0 0 0 0
62 47 1 0 0 0 0
63 42 1 0 0 0 0
63 52 1 0 0 0 0
64 45 1 0 0 0 0
65 4 1 0 0 0 0
65 26 1 0 0 0 0
65 59 1 0 0 0 0
66 5 1 0 0 0 0
66 27 1 0 0 0 0
66 56 1 0 0 0 0
67 6 1 0 0 0 0
67 36 1 0 0 0 0
67 55 1 0 0 0 0
68 7 1 0 0 0 0
68 37 1 0 0 0 0
68 57 1 0 0 0 0
69 8 1 0 0 0 0
69 54 1 0 0 0 0
69 58 1 0 0 0 0
70 45 1 0 0 0 0
70 60 2 0 0 0 0
71 38 1 0 0 0 0
72 54 1 0 0 0 0
73 60 1 0 0 0 0
74 61 2 0 0 0 0
75 64 2 0 0 0 0
76 64 1 0 0 0 0
78 44 1 0 0 0 0
78 58 1 0 0 0 0
79 46 1 0 0 0 0
79 50 1 0 0 0 0
80 47 1 0 0 0 0
80 53 1 0 0 0 0
81 48 1 0 0 0 0
81 55 1 0 0 0 0
82 49 1 0 0 0 0
82 59 1 0 0 0 0
83 52 1 0 0 0 0
83 61 1 0 0 0 0
84 56 1 0 0 0 0
84 62 1 0 0 0 0
85 51 1 0 0 0 0
85 69 1 0 0 0 0
86 57 1 0 0 0 0
86 65 1 0 0 0 0
87 63 1 0 0 0 0
87 67 1 0 0 0 0
88 66 1 0 0 0 0
88 68 1 0 0 0 0
89 39 1 0 0 0 0
89 40 1 0 0 0 0
89 77 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0039968
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCC\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/C69H109NO18S/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-24-60(73)70-45(64(75)76)40-89(77)39-43(38-71)30-44-31-54(72)69(8)58(78-44)33-50-51(85-69)32-49-46(79-50)23-22-26-65(4)59(82-49)37-68(7)57(86-65)35-56-66(5,88-68)27-25-47-62(84-56)41(2)28-48-53(80-47)36-67(6)55(81-48)34-52-63(87-67)42(3)29-61(74)83-52/h22-23,29,41,43-59,62-63,71-72H,9-21,24-28,30-40H2,1-8H3,(H,70,73)(H,75,76)/b23-22-
> <INCHI_KEY>
SZLQDAWKHKBNOD-FCQUAONHSA-N
> <FORMULA>
C69H109NO18S
> <MOLECULAR_WEIGHT>
1272.665
> <EXACT_MASS>
1271.736536379
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
145.41195756934877
> <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-hydroxyhexadecylidene)amino]propanoic acid
> <ALOGPS_LOGP>
5.16
> <JCHEM_LOGP>
7.661338111666664
> <ALOGPS_LOGS>
-4.94
> <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>
333.93289999999985
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.48e-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-hydroxyhexadecylidene)amino]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0039968 (Brevetoxin B4b)HMDB0039968
RDKit 3D
Brevetoxin B4b
198208 0 0 0 0 0 0 0 0999 V2000
3.0134 1.4133 -9.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9659 2.9134 -9.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8925 3.3607 -8.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9273 4.8754 -8.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8837 5.4078 -7.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0965 4.9077 -6.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4541 5.3129 -5.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5101 4.7342 -4.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7401 5.0012 -3.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0240 4.5171 -3.8952 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1196 4.8810 -2.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0039968 (Brevetoxin B4b)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 6.844 -31.928 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 47.365 -9.744 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 58.815 -12.547 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 40.511 -13.322 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 46.549 -16.468 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 54.751 -12.839 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 44.085 -17.133 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 37.519 -23.458 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 8.178 -31.158 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 9.512 -31.928 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 10.845 -31.158 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 12.179 -31.928 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 13.513 -31.158 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 14.846 -31.928 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 16.180 -31.158 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 17.514 -31.928 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 18.847 -31.158 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 20.181 -31.928 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 21.515 -31.158 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 22.848 -31.928 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 24.182 -31.158 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 37.890 -14.477 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 37.120 -15.811 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 25.516 -31.928 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 49.036 -14.852 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 39.378 -14.079 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 47.674 -15.571 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 49.966 -9.939 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 59.505 -9.971 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 32.184 -24.998 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 34.852 -24.998 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 38.853 -19.608 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 34.852 -20.378 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 55.043 -8.775 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 44.377 -13.069 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 53.263 -12.440 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 42.598 -16.735 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 33.518 -27.308 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 30.850 -27.308 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 29.517 -29.618 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 48.604 -10.658 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 58.416 -11.060 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 32.184 -26.538 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 33.518 -24.228 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 29.517 -31.158 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 37.519 -17.298 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 49.322 -13.338 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 51.377 -10.554 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 38.853 -18.068 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 36.185 -19.608 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 37.519 -20.378 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 56.530 -9.174 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 51.776 -12.042 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 36.185 -24.228 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 53.954 -9.864 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 45.864 -13.468 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 43.288 -14.158 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 34.852 -21.918 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 41.110 -16.336 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 26.849 -31.158 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 59.107 -8.483 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 48.318 -12.171 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 56.929 -10.661 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 30.850 -31.928 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 40.711 -14.849 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 46.263 -14.955 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 54.352 -11.351 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 43.687 -15.646 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 36.185 -22.688 0.000 0.00 0.00 C+0 HETATM 70 N UNK 0 28.183 -31.928 0.000 0.00 0.00 N+0 HETATM 71 O UNK 0 34.852 -26.538 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 37.519 -24.998 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 26.849 -29.618 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 60.196 -7.394 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 32.184 -31.158 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 30.850 -33.468 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 32.184 -29.618 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 33.518 -22.688 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 36.185 -18.068 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 50.861 -13.281 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 52.466 -9.465 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 40.340 -17.670 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 57.619 -8.085 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 46.779 -12.229 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 37.519 -21.918 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 41.800 -13.760 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 55.840 -11.750 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 45.174 -16.044 0.000 0.00 0.00 O+0 HETATM 89 S UNK 0 30.850 -28.848 0.000 0.00 0.00 S+0 CONECT 1 9 CONECT 2 41 CONECT 3 42 CONECT 4 65 CONECT 5 66 CONECT 6 67 CONECT 7 68 CONECT 8 69 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 20 CONECT 20 19 21 CONECT 21 20 24 CONECT 22 23 26 CONECT 23 22 46 CONECT 24 21 60 CONECT 25 27 47 CONECT 26 22 65 CONECT 27 25 66 CONECT 28 41 48 CONECT 29 42 61 CONECT 30 43 44 CONECT 31 44 54 CONECT 32 49 51 CONECT 33 50 58 CONECT 34 52 55 CONECT 35 56 57 CONECT 36 53 67 CONECT 37 59 68 CONECT 38 43 71 CONECT 39 43 89 CONECT 40 45 89 CONECT 41 2 28 62 CONECT 42 3 29 63 CONECT 43 30 38 39 CONECT 44 30 31 78 CONECT 45 40 64 70 CONECT 46 23 49 79 CONECT 47 25 62 80 CONECT 48 28 53 81 CONECT 49 32 46 82 CONECT 50 33 51 79 CONECT 51 32 50 85 CONECT 52 34 63 83 CONECT 53 36 48 80 CONECT 54 31 69 72 CONECT 55 34 67 81 CONECT 56 35 66 84 CONECT 57 35 68 86 CONECT 58 33 69 78 CONECT 59 37 65 82 CONECT 60 24 70 73 CONECT 61 29 74 83 CONECT 62 41 47 84 CONECT 63 42 52 87 CONECT 64 45 75 76 CONECT 65 4 26 59 86 CONECT 66 5 27 56 88 CONECT 67 6 36 55 87 CONECT 68 7 37 57 88 CONECT 69 8 54 58 85 CONECT 70 45 60 CONECT 71 38 CONECT 72 54 CONECT 73 60 CONECT 74 61 CONECT 75 64 CONECT 76 64 CONECT 77 89 CONECT 78 44 58 CONECT 79 46 50 CONECT 80 47 53 CONECT 81 48 55 CONECT 82 49 59 CONECT 83 52 61 CONECT 84 56 62 CONECT 85 51 69 CONECT 86 57 65 CONECT 87 63 67 CONECT 88 66 68 CONECT 89 39 40 77 MASTER 0 0 0 0 0 0 0 0 89 0 198 0 END 3D PDB for HMDB0039968 (Brevetoxin B4b)COMPND HMDB0039968 HETATM 1 C1 UNL 1 3.013 1.413 -9.564 1.00 0.00 C HETATM 2 C2 UNL 1 2.966 2.913 -9.435 1.00 0.00 C HETATM 3 C3 UNL 1 1.893 3.361 -8.449 1.00 0.00 C HETATM 4 C4 UNL 1 1.927 4.875 -8.393 1.00 0.00 C HETATM 5 C5 UNL 1 0.884 5.408 -7.427 1.00 0.00 C HETATM 6 C6 UNL 1 1.096 4.908 -6.036 1.00 0.00 C HETATM 7 C7 UNL 1 2.454 5.313 -5.455 1.00 0.00 C HETATM 8 C8 UNL 1 2.510 4.734 -4.079 1.00 0.00 C HETATM 9 C9 UNL 1 3.740 5.001 -3.299 1.00 0.00 C HETATM 10 C10 UNL 1 5.024 4.517 -3.895 1.00 0.00 C HETATM 11 C11 UNL 1 6.120 4.881 -2.880 1.00 0.00 C HETATM 12 C12 UNL 1 7.473 4.452 -3.349 1.00 0.00 C HETATM 13 C13 UNL 1 8.575 4.781 -2.340 1.00 0.00 C HETATM 14 C14 UNL 1 8.312 4.084 -1.056 1.00 0.00 C HETATM 15 C15 UNL 1 9.331 4.302 0.041 1.00 0.00 C HETATM 16 C16 UNL 1 8.794 3.485 1.207 1.00 0.00 C HETATM 17 O1 UNL 1 9.485 3.503 2.390 1.00 0.00 O HETATM 18 N1 UNL 1 7.754 2.806 1.116 1.00 0.00 N HETATM 19 C17 UNL 1 7.032 1.968 2.004 1.00 0.00 C HETATM 20 C18 UNL 1 5.662 2.574 2.324 1.00 0.00 C HETATM 21 S1 UNL 1 4.748 1.492 3.359 1.00 0.00 S HETATM 22 O2 UNL 1 3.345 2.054 3.556 1.00 0.00 O HETATM 23 C19 UNL 1 5.522 1.127 4.933 1.00 0.00 C HETATM 24 C20 UNL 1 4.563 0.162 5.702 1.00 0.00 C HETATM 25 C21 UNL 1 5.235 -0.129 7.009 1.00 0.00 C HETATM 26 O3 UNL 1 4.543 -0.964 7.858 1.00 0.00 O HETATM 27 C22 UNL 1 4.397 -1.038 4.794 1.00 0.00 C HETATM 28 C23 UNL 1 3.454 -2.075 5.280 1.00 0.00 C HETATM 29 C24 UNL 1 2.085 -1.494 5.450 1.00 0.00 C HETATM 30 C25 UNL 1 1.042 -2.154 4.575 1.00 0.00 C HETATM 31 O4 UNL 1 -0.072 -1.324 4.441 1.00 0.00 O HETATM 32 C26 UNL 1 1.643 -2.335 3.204 1.00 0.00 C HETATM 33 C27 UNL 1 1.807 -1.044 2.446 1.00 0.00 C HETATM 34 O5 UNL 1 0.710 -3.115 2.457 1.00 0.00 O HETATM 35 C28 UNL 1 1.327 -3.429 1.240 1.00 0.00 C HETATM 36 C29 UNL 1 0.287 -3.588 0.159 1.00 0.00 C HETATM 37 C30 UNL 1 0.827 -4.688 -0.731 1.00 0.00 C HETATM 38 O6 UNL 1 0.283 -4.827 -1.943 1.00 0.00 O HETATM 39 C31 UNL 1 -0.968 -4.257 -2.172 1.00 0.00 C HETATM 40 C32 UNL 1 -0.744 -3.345 -3.387 1.00 0.00 C HETATM 41 C33 UNL 1 -2.043 -2.781 -3.925 1.00 0.00 C HETATM 42 C34 UNL 1 -1.831 -2.842 -5.465 1.00 0.00 C HETATM 43 O7 UNL 1 -2.208 -1.461 -3.698 1.00 0.00 O HETATM 44 C35 UNL 1 -2.968 -0.961 -2.713 1.00 0.00 C HETATM 45 C36 UNL 1 -2.036 -0.579 -1.554 1.00 0.00 C HETATM 46 C37 UNL 1 -3.496 0.353 -3.256 1.00 0.00 C HETATM 47 C38 UNL 1 -4.095 1.296 -2.313 1.00 0.00 C HETATM 48 C39 UNL 1 -5.107 0.720 -1.334 1.00 0.00 C HETATM 49 O8 UNL 1 -4.575 0.344 -0.176 1.00 0.00 O HETATM 50 C40 UNL 1 -5.230 0.282 0.984 1.00 0.00 C HETATM 51 C41 UNL 1 -4.587 -0.844 1.796 1.00 0.00 C HETATM 52 C42 UNL 1 -5.324 -1.165 3.061 1.00 0.00 C HETATM 53 C43 UNL 1 -5.657 -2.671 3.078 1.00 0.00 C HETATM 54 O9 UNL 1 -4.401 -1.008 4.089 1.00 0.00 O HETATM 55 C44 UNL 1 -4.912 -0.495 5.253 1.00 0.00 C HETATM 56 C45 UNL 1 -3.846 -0.595 6.280 1.00 0.00 C HETATM 57 C46 UNL 1 -2.958 -1.788 6.208 1.00 0.00 C HETATM 58 C47 UNL 1 -3.729 0.338 7.180 1.00 0.00 C HETATM 59 C48 UNL 1 -4.644 1.472 7.173 1.00 0.00 C HETATM 60 O10 UNL 1 -4.495 2.350 8.059 1.00 0.00 O HETATM 61 O11 UNL 1 -5.631 1.529 6.192 1.00 0.00 O HETATM 62 C49 UNL 1 -5.308 0.939 4.955 1.00 0.00 C HETATM 63 C50 UNL 1 -6.479 0.879 4.010 1.00 0.00 C HETATM 64 C51 UNL 1 -6.589 -0.403 3.255 1.00 0.00 C HETATM 65 O12 UNL 1 -7.307 -0.176 2.114 1.00 0.00 O HETATM 66 C52 UNL 1 -6.691 0.031 0.944 1.00 0.00 C HETATM 67 C53 UNL 1 -6.972 -1.118 0.005 1.00 0.00 C HETATM 68 C54 UNL 1 -7.200 -0.684 -1.400 1.00 0.00 C HETATM 69 C55 UNL 1 -8.268 0.375 -1.544 1.00 0.00 C HETATM 70 C56 UNL 1 -5.918 -0.269 -2.121 1.00 0.00 C HETATM 71 O13 UNL 1 -5.278 -1.282 -2.718 1.00 0.00 O HETATM 72 C57 UNL 1 -4.122 -1.782 -2.249 1.00 0.00 C HETATM 73 C58 UNL 1 -4.053 -3.248 -2.484 1.00 0.00 C HETATM 74 C59 UNL 1 -3.195 -3.680 -3.630 1.00 0.00 C HETATM 75 O14 UNL 1 -2.884 -4.989 -3.473 1.00 0.00 O HETATM 76 C60 UNL 1 -1.841 -5.357 -2.669 1.00 0.00 C HETATM 77 C61 UNL 1 -0.931 -6.177 -3.617 1.00 0.00 C HETATM 78 C62 UNL 1 -2.316 -6.329 -1.629 1.00 0.00 C HETATM 79 C63 UNL 1 -1.880 -6.092 -0.255 1.00 0.00 C HETATM 80 C64 UNL 1 -0.793 -5.938 0.479 1.00 0.00 C HETATM 81 C65 UNL 1 0.666 -5.944 0.148 1.00 0.00 C HETATM 82 O15 UNL 1 1.373 -5.838 1.323 1.00 0.00 O HETATM 83 C66 UNL 1 2.114 -4.696 1.461 1.00 0.00 C HETATM 84 C67 UNL 1 2.625 -4.619 2.884 1.00 0.00 C HETATM 85 C68 UNL 1 2.909 -3.160 3.270 1.00 0.00 C HETATM 86 O16 UNL 1 3.473 -3.232 4.516 1.00 0.00 O HETATM 87 C69 UNL 1 6.801 0.653 1.384 1.00 0.00 C HETATM 88 O17 UNL 1 6.161 -0.221 2.001 1.00 0.00 O HETATM 89 O18 UNL 1 7.287 0.380 0.127 1.00 0.00 O HETATM 90 H1 UNL 1 2.348 0.958 -8.793 1.00 0.00 H HETATM 91 H2 UNL 1 2.673 1.076 -10.575 1.00 0.00 H HETATM 92 H3 UNL 1 4.028 1.060 -9.352 1.00 0.00 H HETATM 93 H4 UNL 1 3.948 3.288 -9.088 1.00 0.00 H HETATM 94 H5 UNL 1 2.773 3.416 -10.406 1.00 0.00 H HETATM 95 H6 UNL 1 2.100 2.885 -7.479 1.00 0.00 H HETATM 96 H7 UNL 1 0.903 3.025 -8.798 1.00 0.00 H HETATM 97 H8 UNL 1 2.923 5.280 -8.180 1.00 0.00 H HETATM 98 H9 UNL 1 1.628 5.232 -9.404 1.00 0.00 H HETATM 99 H10 UNL 1 0.977 6.500 -7.420 1.00 0.00 H HETATM 100 H11 UNL 1 -0.095 5.023 -7.769 1.00 0.00 H HETATM 101 H12 UNL 1 0.334 5.376 -5.388 1.00 0.00 H HETATM 102 H13 UNL 1 0.977 3.813 -5.917 1.00 0.00 H HETATM 103 H14 UNL 1 3.260 4.961 -6.110 1.00 0.00 H HETATM 104 H15 UNL 1 2.452 6.420 -5.422 1.00 0.00 H HETATM 105 H16 UNL 1 1.653 5.169 -3.495 1.00 0.00 H HETATM 106 H17 UNL 1 2.358 3.619 -4.091 1.00 0.00 H HETATM 107 H18 UNL 1 3.628 4.468 -2.314 1.00 0.00 H HETATM 108 H19 UNL 1 3.860 6.087 -3.034 1.00 0.00 H HETATM 109 H20 UNL 1 5.292 5.042 -4.823 1.00 0.00 H HETATM 110 H21 UNL 1 5.014 3.435 -4.070 1.00 0.00 H HETATM 111 H22 UNL 1 6.120 5.972 -2.708 1.00 0.00 H HETATM 112 H23 UNL 1 5.860 4.365 -1.908 1.00 0.00 H HETATM 113 H24 UNL 1 7.458 3.343 -3.499 1.00 0.00 H HETATM 114 H25 UNL 1 7.730 4.902 -4.307 1.00 0.00 H HETATM 115 H26 UNL 1 9.500 4.313 -2.781 1.00 0.00 H HETATM 116 H27 UNL 1 8.718 5.859 -2.257 1.00 0.00 H HETATM 117 H28 UNL 1 8.248 2.972 -1.179 1.00 0.00 H HETATM 118 H29 UNL 1 7.317 4.365 -0.599 1.00 0.00 H HETATM 119 H30 UNL 1 10.295 3.912 -0.293 1.00 0.00 H HETATM 120 H31 UNL 1 9.321 5.350 0.350 1.00 0.00 H HETATM 121 H32 UNL 1 9.799 2.728 2.929 1.00 0.00 H HETATM 122 H33 UNL 1 7.519 1.864 3.008 1.00 0.00 H HETATM 123 H34 UNL 1 5.809 3.573 2.803 1.00 0.00 H HETATM 124 H35 UNL 1 5.119 2.797 1.378 1.00 0.00 H HETATM 125 H36 UNL 1 5.557 2.060 5.521 1.00 0.00 H HETATM 126 H37 UNL 1 6.466 0.609 4.818 1.00 0.00 H HETATM 127 H38 UNL 1 3.641 0.721 5.885 1.00 0.00 H HETATM 128 H39 UNL 1 5.359 0.846 7.567 1.00 0.00 H HETATM 129 H40 UNL 1 6.300 -0.466 6.866 1.00 0.00 H HETATM 130 H41 UNL 1 4.690 -0.775 8.810 1.00 0.00 H HETATM 131 H42 UNL 1 4.136 -0.623 3.805 1.00 0.00 H HETATM 132 H43 UNL 1 5.436 -1.463 4.633 1.00 0.00 H HETATM 133 H44 UNL 1 3.795 -2.413 6.292 1.00 0.00 H HETATM 134 H45 UNL 1 2.057 -0.396 5.257 1.00 0.00 H HETATM 135 H46 UNL 1 1.701 -1.601 6.507 1.00 0.00 H HETATM 136 H47 UNL 1 0.791 -3.150 4.972 1.00 0.00 H HETATM 137 H48 UNL 1 -0.184 -0.787 5.261 1.00 0.00 H HETATM 138 H49 UNL 1 2.762 -0.955 1.893 1.00 0.00 H HETATM 139 H50 UNL 1 1.782 -0.156 3.129 1.00 0.00 H HETATM 140 H51 UNL 1 0.926 -0.881 1.773 1.00 0.00 H HETATM 141 H52 UNL 1 2.045 -2.621 1.018 1.00 0.00 H HETATM 142 H53 UNL 1 0.228 -2.663 -0.408 1.00 0.00 H HETATM 143 H54 UNL 1 -0.659 -3.882 0.668 1.00 0.00 H HETATM 144 H55 UNL 1 1.916 -4.528 -0.831 1.00 0.00 H HETATM 145 H56 UNL 1 -1.345 -3.677 -1.343 1.00 0.00 H HETATM 146 H57 UNL 1 -0.222 -4.012 -4.117 1.00 0.00 H HETATM 147 H58 UNL 1 -0.005 -2.555 -3.155 1.00 0.00 H HETATM 148 H59 UNL 1 -2.624 -2.230 -5.967 1.00 0.00 H HETATM 149 H60 UNL 1 -1.988 -3.885 -5.809 1.00 0.00 H HETATM 150 H61 UNL 1 -0.837 -2.444 -5.730 1.00 0.00 H HETATM 151 H62 UNL 1 -2.326 -1.164 -0.643 1.00 0.00 H HETATM 152 H63 UNL 1 -2.061 0.482 -1.315 1.00 0.00 H HETATM 153 H64 UNL 1 -0.971 -0.807 -1.795 1.00 0.00 H HETATM 154 H65 UNL 1 -4.232 0.095 -4.050 1.00 0.00 H HETATM 155 H66 UNL 1 -2.670 0.872 -3.783 1.00 0.00 H HETATM 156 H67 UNL 1 -4.680 2.028 -2.956 1.00 0.00 H HETATM 157 H68 UNL 1 -3.368 1.973 -1.783 1.00 0.00 H HETATM 158 H69 UNL 1 -5.823 1.568 -1.103 1.00 0.00 H HETATM 159 H70 UNL 1 -4.973 1.216 1.570 1.00 0.00 H HETATM 160 H71 UNL 1 -3.533 -0.472 1.973 1.00 0.00 H HETATM 161 H72 UNL 1 -4.448 -1.767 1.220 1.00 0.00 H HETATM 162 H73 UNL 1 -5.640 -3.014 4.132 1.00 0.00 H HETATM 163 H74 UNL 1 -4.794 -3.172 2.570 1.00 0.00 H HETATM 164 H75 UNL 1 -6.586 -2.890 2.556 1.00 0.00 H HETATM 165 H76 UNL 1 -5.794 -1.090 5.579 1.00 0.00 H HETATM 166 H77 UNL 1 -2.017 -1.655 6.741 1.00 0.00 H HETATM 167 H78 UNL 1 -2.767 -2.090 5.140 1.00 0.00 H HETATM 168 H79 UNL 1 -3.511 -2.637 6.658 1.00 0.00 H HETATM 169 H80 UNL 1 -2.938 0.227 7.910 1.00 0.00 H HETATM 170 H81 UNL 1 -4.443 1.434 4.504 1.00 0.00 H HETATM 171 H82 UNL 1 -7.394 1.030 4.636 1.00 0.00 H HETATM 172 H83 UNL 1 -6.441 1.783 3.367 1.00 0.00 H HETATM 173 H84 UNL 1 -7.254 -1.069 3.892 1.00 0.00 H HETATM 174 H85 UNL 1 -7.163 0.940 0.461 1.00 0.00 H HETATM 175 H86 UNL 1 -7.927 -1.615 0.338 1.00 0.00 H HETATM 176 H87 UNL 1 -6.216 -1.900 0.023 1.00 0.00 H HETATM 177 H88 UNL 1 -7.572 -1.565 -1.979 1.00 0.00 H HETATM 178 H89 UNL 1 -7.870 1.411 -1.396 1.00 0.00 H HETATM 179 H90 UNL 1 -9.108 0.147 -0.888 1.00 0.00 H HETATM 180 H91 UNL 1 -8.585 0.343 -2.626 1.00 0.00 H HETATM 181 H92 UNL 1 -6.325 0.368 -2.975 1.00 0.00 H HETATM 182 H93 UNL 1 -4.126 -1.696 -1.123 1.00 0.00 H HETATM 183 H94 UNL 1 -5.108 -3.633 -2.639 1.00 0.00 H HETATM 184 H95 UNL 1 -3.726 -3.852 -1.585 1.00 0.00 H HETATM 185 H96 UNL 1 -3.883 -3.636 -4.533 1.00 0.00 H HETATM 186 H97 UNL 1 0.112 -6.164 -3.309 1.00 0.00 H HETATM 187 H98 UNL 1 -1.004 -5.815 -4.646 1.00 0.00 H HETATM 188 H99 UNL 1 -1.245 -7.247 -3.615 1.00 0.00 H HETATM 189 HA0 UNL 1 -2.008 -7.396 -1.867 1.00 0.00 H HETATM 190 HA1 UNL 1 -3.450 -6.408 -1.701 1.00 0.00 H HETATM 191 HA2 UNL 1 -2.760 -6.015 0.412 1.00 0.00 H HETATM 192 HA3 UNL 1 -1.025 -5.776 1.522 1.00 0.00 H HETATM 193 HA4 UNL 1 0.929 -6.848 -0.391 1.00 0.00 H HETATM 194 HA5 UNL 1 3.005 -4.745 0.820 1.00 0.00 H HETATM 195 HA6 UNL 1 3.535 -5.188 3.064 1.00 0.00 H HETATM 196 HA7 UNL 1 1.852 -4.965 3.606 1.00 0.00 H HETATM 197 HA8 UNL 1 3.665 -2.795 2.551 1.00 0.00 H HETATM 198 HA9 UNL 1 7.084 0.890 -0.702 1.00 0.00 H CONECT 1 2 90 91 92 CONECT 2 3 93 94 CONECT 3 4 95 96 CONECT 4 5 97 98 CONECT 5 6 99 100 CONECT 6 7 101 102 CONECT 7 8 103 104 CONECT 8 9 105 106 CONECT 9 10 107 108 CONECT 10 11 109 110 CONECT 11 12 111 112 CONECT 12 13 113 114 CONECT 13 14 115 116 CONECT 14 15 117 118 CONECT 15 16 119 120 CONECT 16 17 18 18 CONECT 17 121 CONECT 18 19 CONECT 19 20 87 122 CONECT 20 21 123 124 CONECT 21 22 22 23 CONECT 23 24 125 126 CONECT 24 25 27 127 CONECT 25 26 128 129 CONECT 26 130 CONECT 27 28 131 132 CONECT 28 29 86 133 CONECT 29 30 134 135 CONECT 30 31 32 136 CONECT 31 137 CONECT 32 33 34 85 CONECT 33 138 139 140 CONECT 34 35 CONECT 35 36 83 141 CONECT 36 37 142 143 CONECT 37 38 81 144 CONECT 38 39 CONECT 39 40 76 145 CONECT 40 41 146 147 CONECT 41 42 43 74 CONECT 42 148 149 150 CONECT 43 44 CONECT 44 45 46 72 CONECT 45 151 152 153 CONECT 46 47 154 155 CONECT 47 48 156 157 CONECT 48 49 70 158 CONECT 49 50 CONECT 50 51 66 159 CONECT 51 52 160 161 CONECT 52 53 54 64 CONECT 53 162 163 164 CONECT 54 55 CONECT 55 56 62 165 CONECT 56 57 58 58 CONECT 57 166 167 168 CONECT 58 59 169 CONECT 59 60 60 61 CONECT 61 62 CONECT 62 63 170 CONECT 63 64 171 172 CONECT 64 65 173 CONECT 65 66 CONECT 66 67 174 CONECT 67 68 175 176 CONECT 68 69 70 177 CONECT 69 178 179 180 CONECT 70 71 181 CONECT 71 72 CONECT 72 73 182 CONECT 73 74 183 184 CONECT 74 75 185 CONECT 75 76 CONECT 76 77 78 CONECT 77 186 187 188 CONECT 78 79 189 190 CONECT 79 80 80 191 CONECT 80 81 192 CONECT 81 82 193 CONECT 82 83 CONECT 83 84 194 CONECT 84 85 195 196 CONECT 85 86 197 CONECT 87 88 88 89 CONECT 89 198 END SMILES for HMDB0039968 (Brevetoxin B4b)CCCCCCCCCCCCCCC\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 HMDB0039968 (Brevetoxin B4b)InChI=1S/C69H109NO18S/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-24-60(73)70-45(64(75)76)40-89(77)39-43(38-71)30-44-31-54(72)69(8)58(78-44)33-50-51(85-69)32-49-46(79-50)23-22-26-65(4)59(82-49)37-68(7)57(86-65)35-56-66(5,88-68)27-25-47-62(84-56)41(2)28-48-53(80-47)36-67(6)55(81-48)34-52-63(87-67)42(3)29-61(74)83-52/h22-23,29,41,43-59,62-63,71-72H,9-21,24-28,30-40H2,1-8H3,(H,70,73)(H,75,76)/b23-22- 3D Structure for HMDB0039968 (Brevetoxin B4b) | 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| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C69H109NO18S | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1272.665 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1271.736536379 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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-hydroxyhexadecylidene)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-hydroxyhexadecylidene)amino]propanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 260270-44-8 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCC\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/C69H109NO18S/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-24-60(73)70-45(64(75)76)40-89(77)39-43(38-71)30-44-31-54(72)69(8)58(78-44)33-50-51(85-69)32-49-46(79-50)23-22-26-65(4)59(82-49)37-68(7)57(86-65)35-56-66(5,88-68)27-25-47-62(84-56)41(2)28-48-53(80-47)36-67(6)55(81-48)34-52-63(87-67)42(3)29-61(74)83-52/h22-23,29,41,43-59,62-63,71-72H,9-21,24-28,30-40H2,1-8H3,(H,70,73)(H,75,76)/b23-22- | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SZLQDAWKHKBNOD-FCQUAONHSA-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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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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 | FDB019635 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131752772 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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