Showing NP-Card for Brevetoxin B4b (NP0085217)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-29 05:48:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-29 05:48:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0085217 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Brevetoxin B4b | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Brevetoxin B4b is found in Perna canaliculus . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0085217 (Brevetoxin B4b)Mrv1652304292207482D 104114 0 0 1 0 999 V2000 -10.9348 -2.4178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1379 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5545 -2.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7577 -2.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1743 -3.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5441 -1.7772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3306 -0.9803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1275 -1.1938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9140 -0.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1171 -0.1834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9036 0.6135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1067 0.8270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0143 1.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3157 2.0858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4081 2.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5370 1.8133 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0981 2.5118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2783 2.6042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0648 3.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2679 3.6146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0544 4.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2575 4.6250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2575 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 6.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8491 6.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2657 5.4500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4487 5.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 5.4500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8777 5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5921 5.4500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3066 5.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0211 5.4500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7356 5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7356 4.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1645 5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8790 5.4500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5934 5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3079 5.4500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3079 4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0224 4.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5934 4.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0224 5.8625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7368 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4513 5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1658 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8803 5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5947 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3092 5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0237 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7381 5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4526 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1671 5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8816 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5960 5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3105 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0250 5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7394 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4539 5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7368 4.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8790 4.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0211 4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 4.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3066 3.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 5.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5921 4.6250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5921 3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 4.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 5.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 4.6250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1632 3.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4487 4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0279 5.1343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2657 4.6250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4487 5.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8491 4.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9120 5.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 4.0417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3584 4.8039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8876 3.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 3.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6845 3.0312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1012 2.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8980 2.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5508 1.8255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6949 2.0208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0696 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7873 1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4859 0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7172 1.7209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2646 1.0346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0844 1.1269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7035 0.3360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3280 1.0995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5233 0.2437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9852 -0.3817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7368 -0.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3202 0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5337 -0.7668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9504 -1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7472 -1.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7109 -0.6105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9244 -1.4073 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 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 40 44 1 6 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 45 61 2 0 0 0 0 38 62 2 0 0 0 0 32 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 6 0 0 0 30 66 1 6 0 0 0 30 67 1 0 0 0 0 64 67 1 0 0 0 0 67 68 1 1 0 0 0 67 69 1 0 0 0 0 28 70 1 6 0 0 0 28 71 1 0 0 0 0 69 71 1 0 0 0 0 71 72 1 1 0 0 0 71 73 1 0 0 0 0 26 74 1 6 0 0 0 26 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 22 78 1 6 0 0 0 22 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 20 82 1 6 0 0 0 20 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 18 86 1 6 0 0 0 18 87 1 0 0 0 0 85 87 1 0 0 0 0 87 88 1 1 0 0 0 87 89 1 0 0 0 0 89 90 1 0 0 0 0 16 91 1 6 0 0 0 16 92 1 0 0 0 0 90 92 1 0 0 0 0 92 93 1 1 0 0 0 92 94 1 0 0 0 0 12 95 1 6 0 0 0 12 96 1 0 0 0 0 94 96 1 0 0 0 0 96 97 1 1 0 0 0 96 98 1 0 0 0 0 10 99 1 6 0 0 0 10100 1 0 0 0 0 98100 1 0 0 0 0 100101 1 1 0 0 0 100102 1 0 0 0 0 6102 1 0 0 0 0 8103 1 6 0 0 0 8104 1 0 0 0 0 2104 1 0 0 0 0 M END 3D MOL for NP0085217 (Brevetoxin B4b)RDKit 3D 198208 0 0 0 0 0 0 0 0999 V2000 -9.2255 0.2691 9.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3255 0.3067 8.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9890 -0.6592 7.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7059 -0.2833 6.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3315 -1.2454 5.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0380 -0.8806 4.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0740 0.4483 4.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7564 0.7943 3.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7905 2.0910 2.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4001 2.3726 2.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4440 3.6112 1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0845 3.9553 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1380 5.1333 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7287 5.4320 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7242 6.5155 -1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 6.8585 -2.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6026 6.6573 -1.5094 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1384 7.3802 -3.5629 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 7.7760 -4.1999 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9092 6.6259 -4.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 5.5664 -5.8693 S 0 0 0 0 0 4 0 0 0 0 0 0 0.3814 6.3292 -6.9902 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1259 4.2834 -6.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 3.2639 -7.3618 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2666 3.8924 -8.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 2.9270 -9.7301 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4972 2.3658 -6.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 2.6074 -6.6460 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3596 3.6408 -5.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7392 3.1706 -5.1444 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4642 4.2272 -4.6755 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4339 2.0934 -4.1793 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6999 1.3407 -3.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 2.4563 -3.0304 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5055 1.3947 -2.2448 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3132 1.5531 -1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2094 0.3361 -0.4071 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1101 0.0246 -0.1105 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4638 0.2417 1.2266 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8586 0.7707 1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8052 0.1593 2.2591 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8968 1.0599 3.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0513 0.0643 1.7194 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8394 -1.0022 1.8682 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1341 -0.6940 2.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2623 -1.4343 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0833 -2.6643 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4051 -3.9740 0.4650 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3537 -4.1460 -0.4138 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0849 -5.5219 -0.6163 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3432 -5.6290 -1.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1715 -6.5538 -1.9542 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5551 -7.8587 -2.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 -6.0060 -2.6669 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9388 -6.6823 -2.6184 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0722 -5.8830 -3.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -5.0945 -4.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3544 -5.8296 -3.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8452 -6.5774 -1.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0573 -6.5380 -1.5185 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 -7.3201 -1.1746 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 -6.7983 -1.1824 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4486 -7.6440 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 -6.8454 -0.5452 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7952 -7.3576 0.1289 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 -6.1959 0.5665 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4714 -6.6951 1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3048 -5.6324 2.2535 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7776 -5.8772 1.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9102 -4.2767 1.8390 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1537 -3.2370 2.7632 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2673 -2.2438 2.4544 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2341 -1.9173 3.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2165 -1.1480 2.7000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9958 -0.9556 3.2368 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1277 -0.9080 2.1003 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2459 -2.2702 1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3216 -0.8175 2.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2903 -1.3919 1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5918 -1.4818 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8786 -0.8930 -0.8648 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6970 -0.8534 -1.9587 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1829 0.0681 -2.8624 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6169 -0.1228 -4.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 1.2313 -4.9192 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4631 1.3360 -6.2505 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9828 8.8328 -5.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 9.3644 -5.4651 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 9.2607 -5.8278 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6247 -0.6420 9.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6573 0.1079 10.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6381 1.1932 9.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5350 1.3259 8.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2628 -0.0334 8.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9915 -1.6709 7.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8622 -0.6029 6.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9023 -0.2482 7.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8606 0.7183 6.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1446 -1.3173 4.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2680 -2.2594 5.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8621 -1.6603 3.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2356 -0.9655 5.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3648 1.2285 4.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8570 0.4929 3.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0194 0.8869 4.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4151 -0.0510 2.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5773 2.1529 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9506 2.9272 3.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7200 2.4799 2.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 1.4786 1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2371 3.5510 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7354 4.4494 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4416 4.3073 1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5502 3.1016 0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4815 6.0513 0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8341 4.9611 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3807 4.4593 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0950 5.6526 0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4037 6.2346 -2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1358 7.4366 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0227 7.4980 -4.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 8.1909 -3.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 7.1355 -5.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 6.0795 -3.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6706 3.7962 -5.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9776 4.8443 -6.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4271 2.5852 -7.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1054 4.5461 -9.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 4.5520 -8.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3636 2.3561 -9.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9608 1.8205 -5.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4994 1.4442 -7.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4793 2.7943 -7.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6234 4.6102 -6.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7529 3.6492 -4.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2356 2.7310 -6.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1425 5.0500 -5.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6847 0.6546 -3.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4882 2.1307 -3.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0290 0.8815 -4.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3837 1.3355 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3241 2.4670 -0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5821 1.5839 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6633 0.6729 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7991 1.1037 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9041 1.8822 1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3184 0.6616 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9932 1.7307 3.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7749 1.7373 3.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 0.5275 4.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2044 -1.2718 3.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0237 -0.7769 1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1155 0.3903 2.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8348 -0.5861 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3224 -1.5449 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7105 -2.6349 -0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -2.6696 1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1807 -4.7394 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1246 -5.9581 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0609 -5.9634 -2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9900 -4.6270 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 -7.8175 -3.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 -8.7334 -2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6416 -8.0564 -2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9895 -7.7205 -3.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3356 -4.5957 -4.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3841 -5.7720 -5.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4066 -4.3160 -4.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0676 -5.2260 -3.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4671 -5.7850 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 -7.7073 0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 -8.6621 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4313 -5.8284 -0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6395 -5.6083 1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8862 -7.2208 2.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1103 -7.4399 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2186 -5.7027 3.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2811 -6.4024 2.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8069 -6.4934 1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3528 -4.9494 1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7654 -4.2883 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6052 -2.6549 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7635 -2.8454 3.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6528 -1.3602 4.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1593 -1.7343 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7061 -2.2753 0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2377 -2.7588 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 -3.0366 2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5381 0.2215 2.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 -1.4205 3.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0632 -1.9596 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4642 -2.0502 0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1269 -1.7045 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 -0.1287 -2.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6400 -0.5042 -4.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9617 -0.8367 -4.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3494 1.5156 -4.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 10.2603 -5.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 83 84 1 0 84 85 1 0 85 86 1 0 86 28 1 0 28 27 1 0 27 24 1 0 24 25 1 0 25 26 1 0 24 23 1 0 21 23 1 6 21 22 2 0 21 20 1 0 20 19 1 0 19 18 1 0 18 16 1 0 16 17 2 0 16 15 1 0 15 14 1 0 14 13 1 0 13 12 1 0 12 11 1 0 11 10 1 0 10 9 1 0 9 8 1 0 8 7 1 0 7 6 1 0 6 5 1 0 5 4 1 0 4 3 1 0 3 2 1 0 2 1 1 0 19 87 1 0 87 89 1 0 87 88 2 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 1 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 1 41 43 1 0 43 44 1 0 44 45 1 1 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 6 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 6 76 78 1 0 78 79 1 0 79 80 2 0 80 81 1 0 81 82 1 0 35 83 1 0 81 37 1 0 82 83 1 0 32 85 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 83194 1 6 84195 1 0 84196 1 0 85197 1 1 28133 1 6 27131 1 0 27132 1 0 24127 1 6 25128 1 0 25129 1 0 26130 1 0 23125 1 0 23126 1 0 20123 1 0 20124 1 0 19122 1 1 18121 1 0 15119 1 0 15120 1 0 14117 1 0 14118 1 0 13115 1 0 13116 1 0 12113 1 0 12114 1 0 11111 1 0 11112 1 0 10109 1 0 10110 1 0 9107 1 0 9108 1 0 8105 1 0 8106 1 0 7103 1 0 7104 1 0 6101 1 0 6102 1 0 5 99 1 0 5100 1 0 4 97 1 0 4 98 1 0 3 95 1 0 3 96 1 0 2 93 1 0 2 94 1 0 1 90 1 0 1 91 1 0 1 92 1 0 89198 1 0 29134 1 0 29135 1 0 30136 1 6 31137 1 0 33138 1 0 33139 1 0 33140 1 0 35141 1 1 36142 1 0 36143 1 0 37144 1 1 39145 1 1 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 6 50159 1 6 51160 1 0 51161 1 0 53162 1 0 53163 1 0 53164 1 0 55165 1 6 57166 1 0 57167 1 0 57168 1 0 58169 1 0 62170 1 1 63171 1 0 63172 1 0 64173 1 1 66174 1 1 67175 1 0 67176 1 0 68177 1 1 69178 1 0 69179 1 0 69180 1 0 70181 1 6 72182 1 6 73183 1 0 73184 1 0 74185 1 6 77186 1 0 77187 1 0 77188 1 0 78189 1 0 78190 1 0 79191 1 0 80192 1 0 81193 1 6 M END 3D SDF for NP0085217 (Brevetoxin B4b)Mrv1652304292207482D 104114 0 0 1 0 999 V2000 -10.9348 -2.4178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1379 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5545 -2.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7577 -2.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1743 -3.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5441 -1.7772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3306 -0.9803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1275 -1.1938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9140 -0.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1171 -0.1834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9036 0.6135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1067 0.8270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0143 1.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3157 2.0858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4081 2.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5370 1.8133 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0981 2.5118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2783 2.6042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0648 3.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2679 3.6146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0544 4.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2575 4.6250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2575 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 6.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8491 6.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2657 5.4500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4487 5.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 5.4500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8777 5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5921 5.4500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3066 5.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0211 5.4500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7356 5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7356 4.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1645 5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8790 5.4500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5934 5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3079 5.4500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3079 4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0224 4.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5934 4.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0224 5.8625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7368 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4513 5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1658 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8803 5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5947 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3092 5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0237 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7381 5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4526 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1671 5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8816 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5960 5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3105 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0250 5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7394 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4539 5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7368 4.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8790 4.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0211 4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 4.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3066 3.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 5.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5921 4.6250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5921 3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 4.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 5.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 4.6250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1632 3.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4487 4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0279 5.1343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2657 4.6250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4487 5.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8491 4.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9120 5.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 4.0417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3584 4.8039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8876 3.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 3.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6845 3.0312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1012 2.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8980 2.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5508 1.8255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6949 2.0208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0696 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7873 1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4859 0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7172 1.7209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2646 1.0346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0844 1.1269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7035 0.3360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3280 1.0995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5233 0.2437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9852 -0.3817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7368 -0.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3202 0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5337 -0.7668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9504 -1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7472 -1.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7109 -0.6105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9244 -1.4073 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 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 40 44 1 6 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 45 61 2 0 0 0 0 38 62 2 0 0 0 0 32 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 6 0 0 0 30 66 1 6 0 0 0 30 67 1 0 0 0 0 64 67 1 0 0 0 0 67 68 1 1 0 0 0 67 69 1 0 0 0 0 28 70 1 6 0 0 0 28 71 1 0 0 0 0 69 71 1 0 0 0 0 71 72 1 1 0 0 0 71 73 1 0 0 0 0 26 74 1 6 0 0 0 26 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 22 78 1 6 0 0 0 22 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 20 82 1 6 0 0 0 20 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 18 86 1 6 0 0 0 18 87 1 0 0 0 0 85 87 1 0 0 0 0 87 88 1 1 0 0 0 87 89 1 0 0 0 0 89 90 1 0 0 0 0 16 91 1 6 0 0 0 16 92 1 0 0 0 0 90 92 1 0 0 0 0 92 93 1 1 0 0 0 92 94 1 0 0 0 0 12 95 1 6 0 0 0 12 96 1 0 0 0 0 94 96 1 0 0 0 0 96 97 1 1 0 0 0 96 98 1 0 0 0 0 10 99 1 6 0 0 0 10100 1 0 0 0 0 98100 1 0 0 0 0 100101 1 1 0 0 0 100102 1 0 0 0 0 6102 1 0 0 0 0 8103 1 6 0 0 0 8104 1 0 0 0 0 2104 1 0 0 0 0 M END > <DATABASE_ID> NP0085217 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@]12C[C@@]3([H])O[C@H](CC(CO)CS(=O)C[C@H](NC(=O)CCCCCCCCCCCCCCC)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/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)/t41-,43?,44-,45+,46-,47+,48+,49+,50+,51-,52+,53-,54+,55-,56+,57-,58-,59-,62-,63-,65+,66-,67+,68+,69+,89?/m1/s1 > <INCHI_KEY> SZLQDAWKHKBNOD-YHHFKTATSA-N > <FORMULA> C69H109NO18S > <MOLECULAR_WEIGHT> 1272.68 > <EXACT_MASS> 1271.736536848 > <JCHEM_ACCEPTOR_COUNT> 17 > <JCHEM_ATOM_COUNT> 198 > <JCHEM_AVERAGE_POLARIZABILITY> 149.28392430023524 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2-hexadecanamido-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> 5.29 > <JCHEM_LOGP> 6.841733984666665 > <ALOGPS_LOGS> -5.13 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 11 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 13.424428484675339 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.5925715696799903 > <JCHEM_PKA_STRONGEST_BASIC> -1.5489357868044675 > <JCHEM_POLAR_SURFACE_AREA> 242.52999999999994 > <JCHEM_REFRACTIVITY> 333.41119999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 23 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.38e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-2-hexadecanamido-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 NP0085217 (Brevetoxin B4b)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 -20.412 -4.513 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -18.924 -4.115 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -17.835 -5.204 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -16.348 -4.805 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -15.259 -5.894 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -15.949 -3.317 0.000 0.00 0.00 C+0 HETATM 7 H UNK 0 -15.550 -1.830 0.000 0.00 0.00 H+0 HETATM 8 C UNK 0 -17.038 -2.228 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -16.639 -0.741 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -15.152 -0.342 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -14.753 1.145 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -13.266 1.544 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -13.093 3.074 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -11.789 3.893 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -11.962 5.424 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -10.336 3.385 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -9.516 4.689 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 -7.986 4.861 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -7.588 6.349 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -6.100 6.747 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -5.701 8.235 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 -4.214 8.633 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.214 10.173 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.125 11.262 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.585 11.262 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.496 10.173 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 0.838 10.943 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 2.171 10.173 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 3.505 10.943 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 4.839 10.173 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 6.172 10.943 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 7.506 10.173 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 8.840 10.943 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 10.173 10.173 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 10.173 8.633 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 8.840 7.863 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 11.507 10.943 0.000 0.00 0.00 C+0 HETATM 38 S UNK 0 12.841 10.173 0.000 0.00 0.00 S+0 HETATM 39 C UNK 0 14.174 10.943 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 15.508 10.173 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 15.508 8.633 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 16.842 7.863 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 14.174 7.863 0.000 0.00 0.00 O+0 HETATM 44 N UNK 0 16.842 10.943 0.000 0.00 0.00 N+0 HETATM 45 C UNK 0 18.175 10.173 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 19.509 10.943 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 20.843 10.173 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 22.176 10.943 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 23.510 10.173 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 24.844 10.943 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 26.178 10.173 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 27.511 10.943 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 28.845 10.173 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 30.179 10.943 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 31.512 10.173 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 32.846 10.943 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 34.180 10.173 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 35.513 10.943 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 36.847 10.173 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 38.181 10.943 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 18.175 8.633 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 12.841 8.633 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 7.506 8.633 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 6.172 7.863 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 6.172 6.323 0.000 0.00 0.00 O+0 HETATM 66 H UNK 0 6.172 9.403 0.000 0.00 0.00 H+0 HETATM 67 C UNK 0 4.839 8.633 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 4.839 7.093 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 3.505 7.863 0.000 0.00 0.00 O+0 HETATM 70 H UNK 0 3.505 9.403 0.000 0.00 0.00 H+0 HETATM 71 C UNK 0 2.171 8.633 0.000 0.00 0.00 C+0 HETATM 72 H UNK 0 2.171 7.093 0.000 0.00 0.00 H+0 HETATM 73 C UNK 0 0.838 7.863 0.000 0.00 0.00 C+0 HETATM 74 H UNK 0 -1.919 9.584 0.000 0.00 0.00 H+0 HETATM 75 C UNK 0 -0.496 8.633 0.000 0.00 0.00 C+0 HETATM 76 H UNK 0 0.838 9.403 0.000 0.00 0.00 H+0 HETATM 77 O UNK 0 -1.585 7.544 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 -5.436 9.571 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -3.125 7.544 0.000 0.00 0.00 C+0 HETATM 80 H UNK 0 -2.536 8.967 0.000 0.00 0.00 H+0 HETATM 81 C UNK 0 -3.524 6.057 0.000 0.00 0.00 C+0 HETATM 82 H UNK 0 -4.613 7.146 0.000 0.00 0.00 H+0 HETATM 83 C UNK 0 -5.011 5.658 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -3.922 4.569 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 -5.410 4.171 0.000 0.00 0.00 O+0 HETATM 86 H UNK 0 -8.495 3.408 0.000 0.00 0.00 H+0 HETATM 87 C UNK 0 -6.897 3.772 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -5.730 2.768 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -7.070 2.242 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 -8.374 1.423 0.000 0.00 0.00 C+0 HETATM 91 H UNK 0 -8.805 3.212 0.000 0.00 0.00 H+0 HETATM 92 C UNK 0 -9.827 1.931 0.000 0.00 0.00 C+0 HETATM 93 H UNK 0 -11.357 2.104 0.000 0.00 0.00 H+0 HETATM 94 O UNK 0 -10.647 0.627 0.000 0.00 0.00 O+0 HETATM 95 H UNK 0 -11.812 2.052 0.000 0.00 0.00 H+0 HETATM 96 C UNK 0 -12.177 0.455 0.000 0.00 0.00 C+0 HETATM 97 H UNK 0 -11.172 -0.712 0.000 0.00 0.00 H+0 HETATM 98 C UNK 0 -12.575 -1.033 0.000 0.00 0.00 C+0 HETATM 99 H UNK 0 -13.664 0.056 0.000 0.00 0.00 H+0 HETATM 100 C UNK 0 -14.063 -1.431 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 -12.974 -2.520 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 -14.462 -2.919 0.000 0.00 0.00 O+0 HETATM 103 H UNK 0 -18.127 -1.140 0.000 0.00 0.00 H+0 HETATM 104 O UNK 0 -18.526 -2.627 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 104 CONECT 3 2 4 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 8 102 CONECT 7 6 CONECT 8 6 9 103 104 CONECT 9 8 10 CONECT 10 9 11 99 100 CONECT 11 10 12 CONECT 12 11 13 95 96 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 91 92 CONECT 17 16 18 CONECT 18 17 19 86 87 CONECT 19 18 20 CONECT 20 19 21 82 83 CONECT 21 20 22 CONECT 22 21 23 78 79 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 74 75 CONECT 27 26 28 CONECT 28 27 29 70 71 CONECT 29 28 30 CONECT 30 29 31 66 67 CONECT 31 30 32 CONECT 32 31 33 63 CONECT 33 32 34 CONECT 34 33 35 37 CONECT 35 34 36 CONECT 36 35 CONECT 37 34 38 CONECT 38 37 39 62 CONECT 39 38 40 CONECT 40 39 41 44 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 CONECT 44 40 45 CONECT 45 44 46 61 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 CONECT 61 45 CONECT 62 38 CONECT 63 32 64 CONECT 64 63 65 67 CONECT 65 64 CONECT 66 30 CONECT 67 30 64 68 69 CONECT 68 67 CONECT 69 67 71 CONECT 70 28 CONECT 71 28 69 72 73 CONECT 72 71 CONECT 73 71 75 CONECT 74 26 CONECT 75 26 73 76 77 CONECT 76 75 CONECT 77 75 79 CONECT 78 22 CONECT 79 22 77 80 81 CONECT 80 79 CONECT 81 79 83 CONECT 82 20 CONECT 83 20 81 84 85 CONECT 84 83 CONECT 85 83 87 CONECT 86 18 CONECT 87 18 85 88 89 CONECT 88 87 CONECT 89 87 90 CONECT 90 89 92 CONECT 91 16 CONECT 92 16 90 93 94 CONECT 93 92 CONECT 94 92 96 CONECT 95 12 CONECT 96 12 94 97 98 CONECT 97 96 CONECT 98 96 100 CONECT 99 10 CONECT 100 10 98 101 102 CONECT 101 100 CONECT 102 100 6 CONECT 103 8 CONECT 104 8 2 MASTER 0 0 0 0 0 0 0 0 104 0 228 0 END SMILES for NP0085217 (Brevetoxin B4b)[H][C@]12C[C@@]3([H])O[C@H](CC(CO)CS(=O)C[C@H](NC(=O)CCCCCCCCCCCCCCC)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 NP0085217 (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)/t41-,43?,44-,45+,46-,47+,48+,49+,50+,51-,52+,53-,54+,55-,56+,57-,58-,59-,62-,63-,65+,66-,67+,68+,69+,89?/m1/s1 3D Structure for NP0085217 (Brevetoxin B4b) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C69H109NO18S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1272.6800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1271.73654 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-2-hexadecanamido-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-hexadecanamido-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](NC(=O)CCCCCCCCCCCCCCC)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/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)/t41-,43?,44-,45+,46-,47+,48+,49+,50+,51-,52+,53-,54+,55-,56+,57-,58-,59-,62-,63-,65+,66-,67+,68+,69+,89?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SZLQDAWKHKBNOD-YHHFKTATSA-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 |