Showing NP-Card for Brevetoxin B2 (NP0085215)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 05:47:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 05:47:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0085215 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Brevetoxin B2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Brevetoxin B2 is found in Perna canaliculus . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0085215 (Brevetoxin B2)
Mrv1652304292207472D
87 97 0 0 1 0 999 V2000
-1.3480 -9.8693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5477 -10.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3212 -10.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4791 -11.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7057 -11.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0528 -10.4706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6266 -9.8778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8263 -9.6774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4000 -9.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2003 -9.2849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7740 -8.6921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5743 -8.8925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0532 -8.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8771 -8.1764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1945 -7.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4254 -8.7929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1483 -8.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.2838 -8.3205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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14.2976 -9.5626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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15.1459 -10.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3211 -10.9913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9203 -11.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7218 -10.2702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8969 -10.2837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4962 -11.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0720 -10.2973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4727 -9.5761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6479 -9.5896 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2471 -10.3108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8230 -9.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9799 -8.0802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3988 -8.8956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2237 -8.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.8844 -8.7214 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.8531 -10.6711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 0 0 0 0
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6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
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14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
24 23 1 4 0 0 0
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27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
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31 32 1 0 0 0 0
32 33 1 6 0 0 0
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83 84 1 1 0 0 0
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6 85 1 0 0 0 0
8 86 1 6 0 0 0
8 87 1 0 0 0 0
2 87 1 0 0 0 0
M END
3D MOL for NP0085215 (Brevetoxin B2)
RDKit 3D
151161 0 0 0 0 0 0 0 0999 V2000
14.3693 0.9595 -2.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3142 -0.2901 -1.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.7947 -0.3464 1.1732 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3671 0.2681 2.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0365 0.8874 2.5151 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1170 2.3977 2.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0909 0.5546 1.3830 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8266 0.9361 1.8850 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7790 0.5659 1.0968 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6576 -0.1061 1.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6430 -0.4671 0.8163 C 0 0 1 0 0 0 0 0 0 0 0 0
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-13.6898 1.7371 -1.4752 N 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1682 0.6435 0.1430 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.2531 1.4339 1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1558 2.8639 1.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.6917 0.6564 0.0895 C 0 0 2 0 0 0 0 0 0 0 0 0
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47 49 1 0
49 50 1 1
49 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 1
58 60 1 0
60 61 1 0
61 62 1 1
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 1
69 71 1 0
71 72 1 0
72 2 1 0
2 1 1 0
2 3 2 0
3 4 1 0
4 5 2 0
4 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
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 6
21 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 1 0
52 28 1 0
26 54 1 0
27 28 1 0
49 30 1 0
21 56 1 0
19 58 1 0
17 61 1 0
15 65 1 0
11 67 1 0
9 69 1 0
7 72 1 0
28101 1 6
29102 1 0
29103 1 0
30104 1 6
32105 1 1
33106 1 0
33107 1 0
34108 1 6
35109 1 0
35110 1 0
36111 1 0
37112 1 0
37113 1 0
40114 1 0
40115 1 0
41116 1 6
42117 1 0
42118 1 0
45119 1 0
46120 1 0
46121 1 0
47122 1 1
48123 1 0
50124 1 0
50125 1 0
50126 1 0
52127 1 1
53128 1 0
53129 1 0
54130 1 1
56131 1 1
57132 1 0
57133 1 0
59134 1 0
59135 1 0
59136 1 0
62137 1 0
62138 1 0
62139 1 0
63140 1 0
63141 1 0
64142 1 0
64143 1 0
65144 1 1
67145 1 1
68146 1 0
68147 1 0
70148 1 0
70149 1 0
70150 1 0
72151 1 1
1 73 1 0
1 74 1 0
1 75 1 0
3 76 1 0
7 77 1 6
8 78 1 0
8 79 1 0
9 80 1 6
11 81 1 6
12 82 1 0
12 83 1 0
13 84 1 1
14 85 1 0
14 86 1 0
14 87 1 0
15 88 1 6
17 89 1 6
18 90 1 0
18 91 1 0
19 92 1 6
22 93 1 0
22 94 1 0
22 95 1 0
23 96 1 0
23 97 1 0
24 98 1 0
25 99 1 0
26100 1 6
M END
3D SDF for NP0085215 (Brevetoxin B2)
Mrv1652304292207472D
87 97 0 0 1 0 999 V2000
-1.3480 -9.8693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5477 -10.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3212 -10.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4791 -11.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7057 -11.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0528 -10.4706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6266 -9.8778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8263 -9.6774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4000 -9.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2003 -9.2849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7740 -8.6921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5743 -8.8925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0532 -8.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8771 -8.1764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1945 -7.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4254 -8.7929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1483 -8.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9098 -8.7129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4835 -8.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2838 -8.3205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8575 -7.7277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6578 -7.9281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0586 -7.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8518 -6.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5730 -7.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7995 -8.1744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6244 -8.1609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0486 -8.8685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8735 -8.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2976 -9.5626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.1225 -9.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5467 -10.2567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.3716 -10.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7723 -9.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3481 -8.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7489 -8.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5972 -9.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9979 -8.7874 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
18.8228 -8.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2235 -8.0527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.7994 -7.3451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.0484 -8.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4492 -7.3180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4726 -8.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5738 -8.0797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1459 -10.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3211 -10.9913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9203 -11.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7218 -10.2702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8969 -10.2837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4962 -11.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0720 -10.2973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4727 -9.5761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6479 -9.5896 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2471 -10.3108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8230 -9.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9799 -8.0802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3988 -8.8956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2237 -8.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6055 -9.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3297 -7.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8844 -8.7214 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5306 -8.2085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3107 -9.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0841 -8.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5104 -9.1138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7369 -9.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9367 -9.7066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2934 -9.2612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1364 -9.5062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4216 -10.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6574 -10.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8336 -10.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0971 -9.2718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2853 -9.6059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6136 -9.1269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5623 -10.0033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3873 -9.0326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8009 -9.6858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9675 -10.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2271 -10.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0006 -9.4854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4268 -10.0782 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6534 -10.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8531 -10.6711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5997 -8.8841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0260 -9.4769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 1 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 1 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
24 23 1 4 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 6 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
34 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 6 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 2 0 0 0 0
38 45 2 0 0 0 0
32 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 6 0 0 0
30 49 1 6 0 0 0
30 50 1 0 0 0 0
47 50 1 0 0 0 0
50 51 1 1 0 0 0
50 52 1 0 0 0 0
28 53 1 6 0 0 0
28 54 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 1 0 0 0
54 56 1 0 0 0 0
26 57 1 6 0 0 0
26 58 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 1 0 0 0
58 60 1 0 0 0 0
22 61 1 6 0 0 0
22 62 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 1 0 0 0
62 64 1 0 0 0 0
20 65 1 6 0 0 0
20 66 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 1 0 0 0
66 68 1 0 0 0 0
18 69 1 6 0 0 0
18 70 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 1 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
16 74 1 6 0 0 0
16 75 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 1 0 0 0
75 77 1 0 0 0 0
12 78 1 6 0 0 0
12 79 1 0 0 0 0
77 79 1 0 0 0 0
79 80 1 1 0 0 0
79 81 1 0 0 0 0
10 82 1 6 0 0 0
10 83 1 0 0 0 0
81 83 1 0 0 0 0
83 84 1 1 0 0 0
83 85 1 0 0 0 0
6 85 1 0 0 0 0
8 86 1 6 0 0 0
8 87 1 0 0 0 0
2 87 1 0 0 0 0
M END
> <DATABASE_ID>
NP0085215
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]12C[C@@]3([H])O[C@H](CC(CO)CS(=O)C[C@H](N)C(O)=O)C[C@H](O)[C@]3(C)O[C@]1([H])C[C@]1([H])O[C@]3([H])C[C@]4(C)O[C@]5(C)CC[C@]6([H])O[C@]7([H])C[C@]8(C)O[C@]9([H])C(C)=CC(=O)O[C@@]9([H])C[C@@]8([H])O[C@@]7([H])C[C@@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3(C)CC=C[C@@]1([H])O2
> <INCHI_IDENTIFIER>
InChI=1S/C53H79NO17S/c1-26-13-33-38(21-51(5)40(64-33)19-37-47(70-51)27(2)14-45(57)66-37)63-32-10-12-50(4)41(67-46(26)32)20-42-52(6,71-50)22-44-49(3,69-42)11-8-9-31-34(65-44)17-36-35(62-31)18-43-53(7,68-36)39(56)16-29(61-43)15-28(23-55)24-72(60)25-30(54)48(58)59/h8-9,14,26,28-44,46-47,55-56H,10-13,15-25,54H2,1-7H3,(H,58,59)/t26-,28?,29-,30+,31-,32+,33+,34+,35+,36-,37+,38-,39+,40-,41+,42-,43-,44-,46-,47-,49+,50-,51+,52+,53+,72?/m1/s1
> <INCHI_KEY>
JQZZSWFXESQFCL-GLFXPMNXSA-N
> <FORMULA>
C53H79NO17S
> <MOLECULAR_WEIGHT>
1034.27
> <EXACT_MASS>
1033.506871262
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
151
> <JCHEM_AVERAGE_POLARIZABILITY>
115.38568658253406
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-amino-3-(3-hydroxy-2-{[(1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0^{3,26}.0^{5,24}.0^{7,20}.0^{9,18}.0^{11,16}.0^{30,48}.0^{33,46}.0^{35,44}.0^{37,42}]pentaconta-21,40-dien-14-yl]methyl}propanesulfinyl)propanoic acid
> <ALOGPS_LOGP>
0.41
> <JCHEM_LOGP>
-1.7187279039600216
> <ALOGPS_LOGS>
-3.53
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.826878774665097
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7100682787015655
> <JCHEM_PKA_STRONGEST_BASIC>
8.448312894089831
> <JCHEM_POLAR_SURFACE_AREA>
239.44999999999993
> <JCHEM_REFRACTIVITY>
259.5274999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.02e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-(3-hydroxy-2-{[(1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0^{3,26}.0^{5,24}.0^{7,20}.0^{9,18}.0^{11,16}.0^{30,48}.0^{33,46}.0^{35,44}.0^{37,42}]pentaconta-21,40-dien-14-yl]methyl}propanesulfinyl)propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0085215 (Brevetoxin B2)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 O UNK 0 -2.516 -18.423 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -1.022 -18.797 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.599 -20.278 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.894 -20.652 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 1.317 -22.133 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 1.965 -19.545 0.000 0.00 0.00 C+0 HETATM 7 H UNK 0 3.036 -18.439 0.000 0.00 0.00 H+0 HETATM 8 C UNK 0 1.542 -18.064 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 2.613 -16.958 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4.107 -17.332 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 5.178 -16.225 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 6.672 -16.599 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 7.566 -15.345 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 9.104 -15.263 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 9.696 -13.841 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 10.127 -16.413 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 11.477 -15.672 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 12.898 -16.264 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 13.969 -15.157 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 15.463 -15.532 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 16.534 -14.425 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 18.028 -14.799 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 18.776 -13.453 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 20.257 -13.030 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 21.603 -13.778 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 22.026 -15.259 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 23.566 -15.234 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 24.357 -16.555 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 25.897 -16.529 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 26.689 -17.850 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 28.229 -17.825 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 29.020 -19.146 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 30.560 -19.121 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 31.308 -17.774 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 30.517 -16.454 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 31.265 -15.107 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 32.848 -17.749 0.000 0.00 0.00 C+0 HETATM 38 S UNK 0 33.596 -16.403 0.000 0.00 0.00 S+0 HETATM 39 C UNK 0 35.136 -16.378 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 35.884 -15.032 0.000 0.00 0.00 C+0 HETATM 41 N UNK 0 35.092 -13.711 0.000 0.00 0.00 N+0 HETATM 42 C UNK 0 37.424 -15.006 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 38.172 -13.660 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 38.215 -16.327 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 32.804 -15.082 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 28.272 -20.492 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 26.733 -20.517 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 25.985 -21.863 0.000 0.00 0.00 O+0 HETATM 49 H UNK 0 27.481 -19.171 0.000 0.00 0.00 H+0 HETATM 50 C UNK 0 25.941 -19.196 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 25.193 -20.542 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 24.401 -19.222 0.000 0.00 0.00 O+0 HETATM 53 H UNK 0 25.149 -17.875 0.000 0.00 0.00 H+0 HETATM 54 C UNK 0 23.609 -17.901 0.000 0.00 0.00 C+0 HETATM 55 H UNK 0 22.861 -19.247 0.000 0.00 0.00 H+0 HETATM 56 C UNK 0 22.070 -17.926 0.000 0.00 0.00 C+0 HETATM 57 H UNK 0 20.496 -15.083 0.000 0.00 0.00 H+0 HETATM 58 C UNK 0 21.278 -16.605 0.000 0.00 0.00 C+0 HETATM 59 H UNK 0 22.818 -16.580 0.000 0.00 0.00 H+0 HETATM 60 O UNK 0 19.797 -17.028 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 17.415 -13.386 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 18.451 -16.280 0.000 0.00 0.00 C+0 HETATM 63 H UNK 0 19.657 -15.323 0.000 0.00 0.00 H+0 HETATM 64 C UNK 0 17.380 -17.387 0.000 0.00 0.00 C+0 HETATM 65 H UNK 0 16.957 -15.906 0.000 0.00 0.00 H+0 HETATM 66 C UNK 0 15.886 -17.012 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 16.309 -18.493 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 14.815 -18.119 0.000 0.00 0.00 O+0 HETATM 69 H UNK 0 11.748 -17.288 0.000 0.00 0.00 H+0 HETATM 70 C UNK 0 13.321 -17.745 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 13.854 -19.190 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 12.427 -18.999 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 10.889 -19.082 0.000 0.00 0.00 C+0 HETATM 74 H UNK 0 11.381 -17.307 0.000 0.00 0.00 H+0 HETATM 75 C UNK 0 9.866 -17.931 0.000 0.00 0.00 C+0 HETATM 76 H UNK 0 8.612 -17.037 0.000 0.00 0.00 H+0 HETATM 77 O UNK 0 8.516 -18.673 0.000 0.00 0.00 O+0 HETATM 78 H UNK 0 8.190 -16.861 0.000 0.00 0.00 H+0 HETATM 79 C UNK 0 7.095 -18.080 0.000 0.00 0.00 C+0 HETATM 80 H UNK 0 7.406 -19.588 0.000 0.00 0.00 H+0 HETATM 81 C UNK 0 6.024 -19.187 0.000 0.00 0.00 C+0 HETATM 82 H UNK 0 5.601 -17.706 0.000 0.00 0.00 H+0 HETATM 83 C UNK 0 4.530 -18.813 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 4.953 -20.293 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 3.459 -19.919 0.000 0.00 0.00 O+0 HETATM 86 H UNK 0 1.119 -16.584 0.000 0.00 0.00 H+0 HETATM 87 O UNK 0 0.049 -17.690 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 87 CONECT 3 2 4 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 8 85 CONECT 7 6 CONECT 8 6 9 86 87 CONECT 9 8 10 CONECT 10 9 11 82 83 CONECT 11 10 12 CONECT 12 11 13 78 79 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 74 75 CONECT 17 16 18 CONECT 18 17 19 69 70 CONECT 19 18 20 CONECT 20 19 21 65 66 CONECT 21 20 22 CONECT 22 21 23 61 62 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 57 58 CONECT 27 26 28 CONECT 28 27 29 53 54 CONECT 29 28 30 CONECT 30 29 31 49 50 CONECT 31 30 32 CONECT 32 31 33 46 CONECT 33 32 34 CONECT 34 33 35 37 CONECT 35 34 36 CONECT 36 35 CONECT 37 34 38 CONECT 38 37 39 45 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 44 CONECT 43 42 CONECT 44 42 CONECT 45 38 CONECT 46 32 47 CONECT 47 46 48 50 CONECT 48 47 CONECT 49 30 CONECT 50 30 47 51 52 CONECT 51 50 CONECT 52 50 54 CONECT 53 28 CONECT 54 28 52 55 56 CONECT 55 54 CONECT 56 54 58 CONECT 57 26 CONECT 58 26 56 59 60 CONECT 59 58 CONECT 60 58 62 CONECT 61 22 CONECT 62 22 60 63 64 CONECT 63 62 CONECT 64 62 66 CONECT 65 20 CONECT 66 20 64 67 68 CONECT 67 66 CONECT 68 66 70 CONECT 69 18 CONECT 70 18 68 71 72 CONECT 71 70 CONECT 72 70 73 CONECT 73 72 75 CONECT 74 16 CONECT 75 16 73 76 77 CONECT 76 75 CONECT 77 75 79 CONECT 78 12 CONECT 79 12 77 80 81 CONECT 80 79 CONECT 81 79 83 CONECT 82 10 CONECT 83 10 81 84 85 CONECT 84 83 CONECT 85 83 6 CONECT 86 8 CONECT 87 8 2 MASTER 0 0 0 0 0 0 0 0 87 0 194 0 END SMILES for NP0085215 (Brevetoxin B2)[H][C@]12C[C@@]3([H])O[C@H](CC(CO)CS(=O)C[C@H](N)C(O)=O)C[C@H](O)[C@]3(C)O[C@]1([H])C[C@]1([H])O[C@]3([H])C[C@]4(C)O[C@]5(C)CC[C@]6([H])O[C@]7([H])C[C@]8(C)O[C@]9([H])C(C)=CC(=O)O[C@@]9([H])C[C@@]8([H])O[C@@]7([H])C[C@@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3(C)CC=C[C@@]1([H])O2 INCHI for NP0085215 (Brevetoxin B2)InChI=1S/C53H79NO17S/c1-26-13-33-38(21-51(5)40(64-33)19-37-47(70-51)27(2)14-45(57)66-37)63-32-10-12-50(4)41(67-46(26)32)20-42-52(6,71-50)22-44-49(3,69-42)11-8-9-31-34(65-44)17-36-35(62-31)18-43-53(7,68-36)39(56)16-29(61-43)15-28(23-55)24-72(60)25-30(54)48(58)59/h8-9,14,26,28-44,46-47,55-56H,10-13,15-25,54H2,1-7H3,(H,58,59)/t26-,28?,29-,30+,31-,32+,33+,34+,35+,36-,37+,38-,39+,40-,41+,42-,43-,44-,46-,47-,49+,50-,51+,52+,53+,72?/m1/s1 3D Structure for NP0085215 (Brevetoxin B2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H79NO17S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1034.2700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1033.50687 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-amino-3-(3-hydroxy-2-{[(1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0^{3,26}.0^{5,24}.0^{7,20}.0^{9,18}.0^{11,16}.0^{30,48}.0^{33,46}.0^{35,44}.0^{37,42}]pentaconta-21,40-dien-14-yl]methyl}propanesulfinyl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-amino-3-(3-hydroxy-2-{[(1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0^{3,26}.0^{5,24}.0^{7,20}.0^{9,18}.0^{11,16}.0^{30,48}.0^{33,46}.0^{35,44}.0^{37,42}]pentaconta-21,40-dien-14-yl]methyl}propanesulfinyl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@]12C[C@@]3([H])O[C@H](CC(CO)CS(=O)C[C@H](N)C(O)=O)C[C@H](O)[C@]3(C)O[C@]1([H])C[C@]1([H])O[C@]3([H])C[C@]4(C)O[C@]5(C)CC[C@]6([H])O[C@]7([H])C[C@]8(C)O[C@]9([H])C(C)=CC(=O)O[C@@]9([H])C[C@@]8([H])O[C@@]7([H])C[C@@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3(C)CC=C[C@@]1([H])O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H79NO17S/c1-26-13-33-38(21-51(5)40(64-33)19-37-47(70-51)27(2)14-45(57)66-37)63-32-10-12-50(4)41(67-46(26)32)20-42-52(6,71-50)22-44-49(3,69-42)11-8-9-31-34(65-44)17-36-35(62-31)18-43-53(7,68-36)39(56)16-29(61-43)15-28(23-55)24-72(60)25-30(54)48(58)59/h8-9,14,26,28-44,46-47,55-56H,10-13,15-25,54H2,1-7H3,(H,58,59)/t26-,28?,29-,30+,31-,32+,33+,34+,35+,36-,37+,38-,39+,40-,41+,42-,43-,44-,46-,47-,49+,50-,51+,52+,53+,72?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JQZZSWFXESQFCL-GLFXPMNXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
