Mrv0541 08291400362D 64 74 0 0 1 0 999 V2000 -2.1416 -3.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 -4.5220 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2829 -4.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7618 -5.2380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5353 -6.0313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1090 -6.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9093 -6.4237 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1358 -5.6305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5621 -5.0376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9361 -5.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5098 -6.0229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2833 -6.8162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4830 -7.0166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8570 -7.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6573 -7.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8838 -6.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6841 -6.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3101 -5.8224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6304 -8.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6827 -7.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7738 -6.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0508 -5.9514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9107 -5.1384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1878 -4.7410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4263 -5.0584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1474 -4.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9477 -4.6660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1743 -5.4593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9746 -5.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 -5.0669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3217 -4.2736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5214 -4.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7224 -3.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5157 -3.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2369 -3.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4634 -4.5199 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0627 -5.2411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2694 -5.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4869 -5.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3117 -5.9352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7125 -5.2140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2883 -4.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5374 -5.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9615 -5.9081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5608 -6.6292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7359 -6.6428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9849 -7.3369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8098 -7.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2106 -6.6022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7864 -5.8946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0355 -6.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4362 -5.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0120 -5.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2611 -5.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6618 -5.1329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5842 -8.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1601 -7.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9936 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6006 -6.0522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1997 -5.8517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6787 -6.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5025 -6.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0855 -6.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 -6.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 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 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 4 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 7 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 11 18 1 1 0 0 0 14 19 1 0 0 0 0 7 20 1 1 0 0 0 5 21 1 0 0 0 0 22 21 1 6 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 1 0 0 0 25 24 1 1 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 30 29 1 6 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 27 32 1 1 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 6 0 0 0 30 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 1 0 0 0 36 42 1 1 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 40 46 1 6 0 0 0 45 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 44 50 1 1 0 0 0 49 51 1 6 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 2 0 0 0 0 47 56 1 6 0 0 0 45 57 1 1 0 0 0 31 58 1 6 0 0 0 28 59 1 0 0 0 0 59 60 1 0 0 0 0 25 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 22 62 1 0 0 0 0 60 63 1 1 0 0 0 28 64 1 1 0 0 0 M END > T3D4128 > t3db > C[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)C=C(C)[C@H]4O[C@@]3(C)C[C@H]2O[C@H]2CC[C@@]3(C)O[C@@]4(C)C[C@H]5O[C@H]6C[C@H]7O[C@@]8(C)[C@@H](O)C[C@@H](CC(=C)C=O)O[C@@H]8C[C@@H]7O[C@@H]6\C=C/C[C@]5(C)O[C@@H]4C[C@@H]3O[C@H]12 > InChI=1S/C50H70O14/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/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/b10-9-/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 > LYTCVQQGCSNFJU-FGRVLNGBSA-N > C50H70O14 > 895.0824 > 894.476556948 > 13 > 134 > 101.86991576571691 > 0 > 1 > 0 > 0 > 2-{[(1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,21Z,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[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-14-yl]methyl}prop-2-enal > 3.41 > 3.674190557666666 > -5.44 > 0 > 11 > 0 > 17.896403465084923 > 13.836735719274277 > -3.307595236702076 > 155.9 > 230.11659999999995 > 3 > 0 > 3.28e-03 g/l > 2-{[(1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,21Z,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[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-14-yl]methyl}prop-2-enal > 0 > T3D4128 > Brevetoxin B > 79580-28-2 > Organic Compound; Aldehyde; Ether; Ester; Marine Toxin; Animal Toxin; Natural Compound $$$$