Mrv1652307012117483D 88 89 0 0 0 0 999 V2000 -1.5071 -4.1324 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0214 -2.9158 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3632 -2.7343 1.1930 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5482 -2.2221 2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 -2.7167 3.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 -1.2469 2.9438 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8338 -1.0871 2.4913 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7079 -1.0251 3.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -2.0923 1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 -3.2793 1.9853 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7316 -1.8679 0.2068 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6317 -2.8171 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2229 -0.7015 -0.5252 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2573 0.3627 -0.5923 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5399 0.0179 -1.2574 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3972 1.2426 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3411 2.1580 -2.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1323 3.2970 -2.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9919 3.5570 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0352 2.6211 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2471 1.4811 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6153 -1.0723 -1.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4291 -1.2696 -2.7899 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2479 -1.2363 -2.1114 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1831 -0.2799 -1.9529 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1764 0.4294 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 1.5984 -0.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3252 -0.1605 0.4270 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5644 -0.4824 0.9400 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5816 0.5997 0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2558 1.9828 1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7016 0.3799 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7781 1.3200 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8858 2.7213 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8248 0.8095 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0234 1.6018 -1.2146 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7398 2.8077 -2.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9800 1.8307 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8006 0.6453 -2.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0189 -1.8261 0.5799 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2412 -2.2910 1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 -4.9739 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5163 -4.3560 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 -3.7489 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9814 -2.1672 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 -0.5276 3.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9093 -0.0373 2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6820 -1.4705 3.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7511 -0.0196 4.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2384 -1.7227 4.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8379 -2.5787 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5446 -2.9126 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1005 -3.8128 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 -0.2705 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8558 1.2944 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4982 0.7047 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1176 -0.7399 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4803 -0.3246 -2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6969 2.0503 -3.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0777 4.0182 -3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5967 4.4516 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7184 2.8419 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3302 0.7799 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9283 -2.1830 -2.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8297 -0.7815 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1359 0.4363 -2.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4148 -0.4903 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1012 2.0303 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6958 2.2274 2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4408 2.7514 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8011 -0.6725 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9615 3.0799 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3590 3.4590 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6266 2.8512 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7369 -0.2429 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6468 2.8736 -2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1850 3.7550 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1817 2.7179 -3.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5774 1.4735 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3226 2.8891 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9396 1.2497 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2613 0.5439 -3.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9039 -0.3083 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8059 1.0846 -2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3035 -1.8816 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6816 -1.4665 1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9414 -3.0522 2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9742 -2.8299 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 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 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 13 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 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 30 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 36 35 1 1 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 29 40 1 0 0 0 0 40 41 1 0 0 0 0 40 2 1 0 0 0 0 21 16 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 6 46 1 0 0 0 0 7 47 1 6 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 1 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 29 67 1 1 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 38 79 1 0 0 0 0 38 80 1 0 0 0 0 38 81 1 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 39 84 1 0 0 0 0 40 85 1 6 0 0 0 41 86 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 M END > NP0003773 > NP-MRD > [H]C([H])=C1C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)O[C@@]([H])(C(=C(/[H])\C(=C(/[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])[C@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H] > InChI=1S/C33H47N3O5/c1-21(19-33(6,7)8)17-23(3)30-24(4)22(2)18-28(37)35-25(5)32(40)36(9)27(31(39)34-20-29(38)41-30)16-15-26-13-11-10-12-14-26/h10-14,17,19,24-25,27,30H,2,15-16,18,20H2,1,3-9H3,(H,34,39)(H,35,37)/b21-19+,23-17+/t24-,25+,27+,30+/m1/s1 > WBQWYSKGOKXFTF-OHAAWPAWSA-N > C33H47N3O5 > 565.755 > 565.351571625 > 4 > 88 > 64.31678320650333 > 1 > 2 > 0 > 0 > (6S,9S,14R,15R)-7,9,14-trimethyl-13-methylidene-6-(2-phenylethyl)-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone > 4.64 > 4.2679409323333335 > -5.31 > 0 > 2 > 0 > 11.748657746455674 > 11.151257682752336 > -1.5267084538171054 > 104.81000000000002 > 162.23550000000006 > 6 > 0 > 2.78e-03 g/l > (6S,9S,14R,15R)-7,9,14-trimethyl-13-methylidene-6-(2-phenylethyl)-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone > 0 > NP0003773 > Antillatoxin B $$$$