Showing NP-Card for Brevetoxin (NP0141126)
Record Information | ||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 22:12:17 UTC | |||||||||||||||
Updated at | 2022-06-29 22:12:17 UTC | |||||||||||||||
NP-MRD ID | NP0141126 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Brevetoxin | |||||||||||||||
Description | ZINC253632392 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 is found in Karenia brevis. Based on a literature review very few articles have been published on ZINC253632392. | |||||||||||||||
Structure | MOL for NP0141126 (Brevetoxin)Mrv1652306302200122D 79 89 0 0 1 0 999 V2000 6.9807 5.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2073 6.1371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4338 6.9304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2341 7.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8078 6.5380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4243 5.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5813 5.7447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7810 5.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0602 5.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8840 5.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4323 5.6450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1041 6.1240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2923 6.4581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8406 7.0745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6644 7.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1434 6.3584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3303 6.2183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9168 5.5651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4905 4.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2908 5.1727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5174 5.9660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3176 6.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8914 5.5736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4651 4.9807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6648 4.7803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2385 4.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0120 3.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0388 4.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2654 5.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6916 5.7740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0656 5.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4382 3.9870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8645 4.5799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7439 6.7593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9436 6.5588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0642 4.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7171 5.7655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1553 5.2476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5231 7.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6205 5.9791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5693 6.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2961 4.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6335 6.7300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8601 7.5233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0598 7.3228 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8333 6.5295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1121 6.1288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3188 6.3554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8317 7.0016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9181 7.0765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0932 7.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 6.3824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2449 5.6748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0698 5.6613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6456 4.9537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 4.9672 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4200 5.6883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5951 5.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1710 4.9942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5717 4.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3966 4.2596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7973 3.5384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6539 5.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0781 4.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9030 4.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3271 3.6061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6773 3.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0193 6.4095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8442 6.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 4.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4705 4.9401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8947 5.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4940 6.3689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1447 7.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8658 8.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 8.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 7.0424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4070 5.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3880 8.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 16 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 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 23 30 1 0 0 0 0 29 31 2 0 0 0 0 25 32 1 6 0 0 0 25 33 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 1 0 0 0 21 35 1 0 0 0 0 16 35 1 0 0 0 0 20 36 1 6 0 0 0 18 37 1 6 0 0 0 18 38 1 0 0 0 0 11 38 1 0 0 0 0 14 39 1 6 0 0 0 13 40 1 1 0 0 0 13 41 1 0 0 0 0 5 41 1 0 0 0 0 7 42 1 6 0 0 0 3 43 1 1 0 0 0 3 44 1 0 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 6 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 1 0 0 0 52 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 60 61 1 0 0 0 0 56 61 1 0 0 0 0 61 62 1 1 0 0 0 59 63 1 1 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 64 67 2 0 0 0 0 57 68 1 1 0 0 0 57 69 1 0 0 0 0 52 69 1 0 0 0 0 56 70 1 6 0 0 0 54 71 1 6 0 0 0 54 72 1 0 0 0 0 48 72 1 0 0 0 0 50 73 1 1 0 0 0 50 74 1 0 0 0 0 74 75 2 0 0 0 0 75 76 1 4 0 0 0 45 76 1 0 0 0 0 46 77 1 6 0 0 0 46 78 1 0 0 0 0 2 78 1 0 0 0 0 45 79 1 1 0 0 0 M END 3D MOL for NP0141126 (Brevetoxin)RDKit 3D 136146 0 0 0 0 0 0 0 0999 V2000 12.4555 3.1150 2.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2863 3.0400 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6220 4.2040 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0849 5.2281 0.9162 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7700 1.8121 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4885 1.9691 -0.4027 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4522 2.6015 0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0737 2.6177 -0.1296 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1301 2.5805 0.9227 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8904 1.3459 -0.9695 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1750 1.7401 -2.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5772 0.9760 -0.8533 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3281 -0.3159 -1.3407 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8946 -0.6067 -1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3906 -1.8990 -0.9749 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1705 -1.6571 -0.3549 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 -2.7884 -0.3658 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1322 -2.3964 -1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 -2.8629 -0.5836 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2016 -4.3693 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2019 -2.2555 -1.2528 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4187 -2.1804 -0.6461 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0706 -3.5494 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3538 -1.4399 -1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5495 -0.0089 -1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5969 0.1207 -0.1332 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3857 1.2350 -0.2676 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6884 0.8804 0.0977 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7112 1.4886 -0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0796 1.4370 -0.1874 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5940 0.0165 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9710 2.1272 -0.9913 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2463 2.0795 -0.4191 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.2875 2.5405 -1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1501 2.1449 -2.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3014 3.2797 -0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4465 3.6750 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4273 4.3816 0.8213 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4682 3.2402 1.3375 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1977 2.9414 0.8235 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3262 2.2334 1.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9750 2.0124 1.2048 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1944 1.1377 1.9584 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8672 1.2262 1.5441 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0965 0.1702 2.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6545 0.5568 2.3335 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9283 0.1843 3.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8761 0.0249 1.1827 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4927 -1.3156 1.3402 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3049 -1.4891 0.6767 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3700 -2.2780 1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0693 -2.4262 0.8789 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7948 -3.3266 1.4456 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1044 -3.1966 1.0278 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7692 -2.2363 2.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7547 -4.5422 1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0197 -4.7474 0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0346 -4.0596 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3515 -2.6188 -0.0587 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6233 -2.5299 -0.6702 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0759 -1.2590 -0.4310 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5552 -1.0744 -0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8870 0.3570 -0.4477 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1365 0.7282 -0.9071 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8362 4.0122 2.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2190 2.2795 2.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4410 3.9728 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7321 4.6005 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9471 5.0248 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6296 0.9863 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5442 1.4534 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6666 2.6783 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4614 2.2104 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7532 3.6838 0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8542 3.5114 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5917 2.7209 1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3569 2.8258 -2.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 1.5066 -3.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0763 1.2216 -2.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8716 -0.3552 -2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3135 0.2724 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6478 -0.5848 -2.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1626 -2.6318 -1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8644 -3.5645 -0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1477 -2.7899 -2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0346 -1.2777 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 -4.7662 -1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 -4.7819 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7705 -4.7803 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2710 -4.0615 -1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5725 -4.1451 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0921 -3.3030 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3483 -1.9155 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9425 -1.4586 -2.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6343 0.5545 -1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0084 0.4911 -2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2357 -0.8051 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8084 -0.2372 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4834 2.5108 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7580 0.8633 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1860 -0.1169 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7881 -0.7290 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2168 -0.2607 -0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5277 1.0545 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6198 1.1689 -2.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5274 2.8840 -3.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1266 1.9918 -3.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0238 3.5767 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6500 3.8767 0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1897 2.9445 2.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7872 1.3141 2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4535 2.9968 1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4084 2.1963 1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2877 -0.8074 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4399 0.2149 3.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5971 1.6810 2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1352 -0.8609 3.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1555 0.9087 4.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8301 0.2609 3.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9466 0.6475 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7926 -0.4956 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 -3.1974 1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 -1.6179 2.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4459 -1.4208 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9498 -1.2802 1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1089 -2.0141 2.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6988 -2.6512 2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8233 -4.7219 2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0372 -5.3276 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2155 -5.8231 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7881 -4.7322 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4503 -2.1046 0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9198 -0.9777 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2007 -1.7102 -0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7114 -1.2622 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8694 0.4522 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 61 62 1 0 62 63 1 0 63 64 1 0 64 6 1 0 6 5 1 0 5 2 1 0 2 1 2 3 2 3 1 0 3 4 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 6 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 1 19 21 1 0 21 22 1 0 22 23 1 1 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 1 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 2 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 1 54 56 1 0 56 57 1 0 57 58 2 0 58 59 1 0 59 60 1 0 13 61 1 0 59 15 1 0 60 61 1 0 10 63 1 0 54 17 1 0 52 19 1 0 50 22 1 0 48 26 1 0 44 28 1 0 42 30 1 0 40 33 1 0 61133 1 1 62134 1 0 62135 1 0 63136 1 1 6 72 1 6 5 70 1 0 5 71 1 0 1 65 1 0 1 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 7 73 1 0 7 74 1 0 8 75 1 6 9 76 1 0 11 77 1 0 11 78 1 0 11 79 1 0 13 80 1 6 14 81 1 0 14 82 1 0 15 83 1 6 17 84 1 6 18 85 1 0 18 86 1 0 20 87 1 0 20 88 1 0 20 89 1 0 23 90 1 0 23 91 1 0 23 92 1 0 24 93 1 0 24 94 1 0 25 95 1 0 25 96 1 0 26 97 1 6 28 98 1 1 29 99 1 0 29100 1 0 31101 1 0 31102 1 0 31103 1 0 33104 1 1 35105 1 0 35106 1 0 35107 1 0 36108 1 0 40109 1 6 41110 1 0 41111 1 0 42112 1 6 44113 1 6 45114 1 0 45115 1 0 46116 1 6 47117 1 0 47118 1 0 47119 1 0 48120 1 6 50121 1 6 51122 1 0 51123 1 0 52124 1 6 55125 1 0 55126 1 0 55127 1 0 56128 1 0 56129 1 0 57130 1 0 58131 1 0 59132 1 1 M END 3D SDF for NP0141126 (Brevetoxin)Mrv1652306302200122D 79 89 0 0 1 0 999 V2000 6.9807 5.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2073 6.1371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4338 6.9304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2341 7.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8078 6.5380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4243 5.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5813 5.7447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7810 5.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0602 5.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8840 5.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4323 5.6450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1041 6.1240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2923 6.4581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8406 7.0745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6644 7.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1434 6.3584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3303 6.2183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9168 5.5651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4905 4.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2908 5.1727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5174 5.9660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3176 6.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8914 5.5736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4651 4.9807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6648 4.7803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2385 4.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0120 3.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0388 4.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2654 5.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6916 5.7740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0656 5.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4382 3.9870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8645 4.5799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7439 6.7593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9436 6.5588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0642 4.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7171 5.7655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1553 5.2476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5231 7.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6205 5.9791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5693 6.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2961 4.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6335 6.7300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8601 7.5233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0598 7.3228 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8333 6.5295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1121 6.1288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3188 6.3554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8317 7.0016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9181 7.0765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0932 7.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 6.3824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2449 5.6748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0698 5.6613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6456 4.9537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 4.9672 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4200 5.6883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5951 5.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1710 4.9942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5717 4.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3966 4.2596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7973 3.5384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6539 5.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0781 4.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9030 4.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3271 3.6061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6773 3.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0193 6.4095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8442 6.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 4.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4705 4.9401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8947 5.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4940 6.3689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1447 7.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8658 8.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 8.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 7.0424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4070 5.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3880 8.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 16 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 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 23 30 1 0 0 0 0 29 31 2 0 0 0 0 25 32 1 6 0 0 0 25 33 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 1 0 0 0 21 35 1 0 0 0 0 16 35 1 0 0 0 0 20 36 1 6 0 0 0 18 37 1 6 0 0 0 18 38 1 0 0 0 0 11 38 1 0 0 0 0 14 39 1 6 0 0 0 13 40 1 1 0 0 0 13 41 1 0 0 0 0 5 41 1 0 0 0 0 7 42 1 6 0 0 0 3 43 1 1 0 0 0 3 44 1 0 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 6 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 1 0 0 0 52 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 60 61 1 0 0 0 0 56 61 1 0 0 0 0 61 62 1 1 0 0 0 59 63 1 1 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 64 67 2 0 0 0 0 57 68 1 1 0 0 0 57 69 1 0 0 0 0 52 69 1 0 0 0 0 56 70 1 6 0 0 0 54 71 1 6 0 0 0 54 72 1 0 0 0 0 48 72 1 0 0 0 0 50 73 1 1 0 0 0 50 74 1 0 0 0 0 74 75 2 0 0 0 0 75 76 1 4 0 0 0 45 76 1 0 0 0 0 46 77 1 6 0 0 0 46 78 1 0 0 0 0 2 78 1 0 0 0 0 45 79 1 1 0 0 0 M END > <DATABASE_ID> NP0141126 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@]12C[C@@]3([H])O[C@H](CC(=C)CO)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/C50H72O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,26,28-42,44-45,51-52H,1,11-15,17-24H2,2-8H3/t26-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1 > <INCHI_KEY> BKMHDYJRAAJTAD-RXUQWMQDSA-N > <FORMULA> C50H72O14 > <MOLECULAR_WEIGHT> 897.112 > <EXACT_MASS> 896.492206998 $$$$ PDB for NP0141126 (Brevetoxin)HEADER PROTEIN 30-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 30-JUN-22 0 HETATM 1 C UNK 0 13.031 9.975 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 13.454 11.456 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 13.876 12.937 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 15.370 13.311 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 16.441 12.204 0.000 0.00 0.00 C+0 HETATM 6 H UNK 0 17.592 11.181 0.000 0.00 0.00 H+0 HETATM 7 C UNK 0 16.018 10.723 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 14.525 10.349 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 16.912 9.470 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 18.450 9.387 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 19.474 10.537 0.000 0.00 0.00 C+0 HETATM 12 H UNK 0 20.728 11.431 0.000 0.00 0.00 H+0 HETATM 13 C UNK 0 19.212 12.055 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 20.236 13.206 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 21.774 13.123 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 22.668 11.869 0.000 0.00 0.00 C+0 HETATM 17 H UNK 0 21.150 11.608 0.000 0.00 0.00 H+0 HETATM 18 C UNK 0 22.245 10.388 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 23.316 9.282 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 24.809 9.656 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 25.232 11.136 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 26.726 11.511 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 27.797 10.404 0.000 0.00 0.00 C+0 HETATM 24 H UNK 0 28.868 9.297 0.000 0.00 0.00 H+0 HETATM 25 C UNK 0 27.374 8.923 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 28.445 7.817 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 28.022 6.336 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 29.939 8.191 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 30.362 9.671 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 29.291 10.778 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 31.856 10.046 0.000 0.00 0.00 O+0 HETATM 32 H UNK 0 26.951 7.442 0.000 0.00 0.00 H+0 HETATM 33 O UNK 0 25.880 8.549 0.000 0.00 0.00 O+0 HETATM 34 H UNK 0 25.655 12.617 0.000 0.00 0.00 H+0 HETATM 35 O UNK 0 24.161 12.243 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 24.387 8.175 0.000 0.00 0.00 C+0 HETATM 37 H UNK 0 23.739 10.762 0.000 0.00 0.00 H+0 HETATM 38 O UNK 0 20.823 9.796 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 19.643 14.627 0.000 0.00 0.00 C+0 HETATM 40 H UNK 0 17.958 11.161 0.000 0.00 0.00 H+0 HETATM 41 O UNK 0 17.863 12.797 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 15.486 9.278 0.000 0.00 0.00 C+0 HETATM 43 H UNK 0 12.383 12.563 0.000 0.00 0.00 H+0 HETATM 44 O UNK 0 12.806 14.043 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 11.312 13.669 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 10.889 12.188 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 9.543 11.440 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 8.062 11.863 0.000 0.00 0.00 C+0 HETATM 49 H UNK 0 9.019 13.070 0.000 0.00 0.00 H+0 HETATM 50 C UNK 0 7.314 13.209 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 5.774 13.235 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 4.982 11.914 0.000 0.00 0.00 C+0 HETATM 53 H UNK 0 4.190 10.593 0.000 0.00 0.00 H+0 HETATM 54 C UNK 0 5.730 10.568 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 4.939 9.247 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 3.399 9.272 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 2.651 10.618 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 1.111 10.643 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 0.319 9.323 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 1.067 7.976 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 2.607 7.951 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 3.355 6.605 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -1.221 9.348 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.012 8.027 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -3.552 8.052 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -4.344 6.731 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -1.264 6.681 0.000 0.00 0.00 C+0 HETATM 68 H UNK 0 1.903 11.964 0.000 0.00 0.00 H+0 HETATM 69 C UNK 0 3.442 11.939 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 4.147 7.926 0.000 0.00 0.00 C+0 HETATM 71 H UNK 0 6.478 9.222 0.000 0.00 0.00 H+0 HETATM 72 C UNK 0 7.270 10.542 0.000 0.00 0.00 C+0 HETATM 73 H UNK 0 6.522 11.889 0.000 0.00 0.00 H+0 HETATM 74 C UNK 0 7.737 14.690 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 9.083 15.438 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 10.564 15.015 0.000 0.00 0.00 C+0 HETATM 77 H UNK 0 9.683 13.146 0.000 0.00 0.00 H+0 HETATM 78 C UNK 0 11.960 11.082 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 11.924 15.082 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 8 78 CONECT 3 2 4 43 44 CONECT 4 3 5 CONECT 5 4 6 7 41 CONECT 6 5 CONECT 7 5 8 9 42 CONECT 8 7 2 CONECT 9 7 10 CONECT 10 9 11 CONECT 11 10 12 13 38 CONECT 12 11 CONECT 13 11 14 40 41 CONECT 14 13 15 39 CONECT 15 14 16 CONECT 16 15 17 18 35 CONECT 17 16 CONECT 18 16 19 37 38 CONECT 19 18 20 CONECT 20 19 21 33 36 CONECT 21 20 22 34 35 CONECT 22 21 23 CONECT 23 22 24 25 30 CONECT 24 23 CONECT 25 23 26 32 33 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 30 31 CONECT 30 29 23 CONECT 31 29 CONECT 32 25 CONECT 33 25 20 CONECT 34 21 CONECT 35 21 16 CONECT 36 20 CONECT 37 18 CONECT 38 18 11 CONECT 39 14 CONECT 40 13 CONECT 41 13 5 CONECT 42 7 CONECT 43 3 CONECT 44 3 45 CONECT 45 44 46 76 79 CONECT 46 45 47 77 78 CONECT 47 46 48 CONECT 48 47 49 50 72 CONECT 49 48 CONECT 50 48 51 73 74 CONECT 51 50 52 CONECT 52 51 53 54 69 CONECT 53 52 CONECT 54 52 55 71 72 CONECT 55 54 56 CONECT 56 55 57 61 70 CONECT 57 56 58 68 69 CONECT 58 57 59 CONECT 59 58 60 63 CONECT 60 59 61 CONECT 61 60 56 62 CONECT 62 61 CONECT 63 59 64 CONECT 64 63 65 67 CONECT 65 64 66 CONECT 66 65 CONECT 67 64 CONECT 68 57 CONECT 69 57 52 CONECT 70 56 CONECT 71 54 CONECT 72 54 48 CONECT 73 50 CONECT 74 50 75 CONECT 75 74 76 CONECT 76 75 45 CONECT 77 46 CONECT 78 46 2 CONECT 79 45 MASTER 0 0 0 0 0 0 0 0 79 0 178 0 END SMILES for NP0141126 (Brevetoxin)[H][C@]12C[C@@]3([H])O[C@H](CC(=C)CO)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 NP0141126 (Brevetoxin)InChI=1S/C50H72O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,26,28-42,44-45,51-52H,1,11-15,17-24H2,2-8H3/t26-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1 3D Structure for NP0141126 (Brevetoxin) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C50H72O14 | |||||||||||||||
Average Mass | 897.1120 Da | |||||||||||||||
Monoisotopic Mass | 896.49221 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | [H][C@]12C[C@@]3([H])O[C@H](CC(=C)CO)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/C50H72O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,26,28-42,44-45,51-52H,1,11-15,17-24H2,2-8H3/t26-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1 | |||||||||||||||
InChI Key | BKMHDYJRAAJTAD-RXUQWMQDSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
| ||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||
Not Available | ||||||||||||||||
Species | ||||||||||||||||
Species of Origin |
| |||||||||||||||
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 | ||||||||||||||||
Substituents |
| |||||||||||||||
Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||
External Descriptors | Not Available | |||||||||||||||
Physical Properties | ||||||||||||||||
State | Not Available | |||||||||||||||
Experimental Properties |
| |||||||||||||||
Predicted Properties |
| |||||||||||||||
External Links | ||||||||||||||||
HMDB ID | Not Available | |||||||||||||||
DrugBank ID | Not Available | |||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||
FoodDB ID | Not Available | |||||||||||||||
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 | 124918218 | |||||||||||||||
PDB ID | Not Available | |||||||||||||||
ChEBI ID | Not Available | |||||||||||||||
Good Scents ID | Not Available | |||||||||||||||
References | ||||||||||||||||
General References | Not Available |