Mrv0541 02241205462D 68 69 0 0 0 0 999 V2000 -0.1839 7.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8984 6.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8984 6.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1839 5.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1839 4.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 4.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 3.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1839 3.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8984 3.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8984 4.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6129 5.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6129 4.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 6.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0418 5.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0418 4.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7563 6.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4708 5.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4708 4.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6943 5.0484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1892 4.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3646 4.4214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6535 3.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8547 3.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6341 2.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8353 2.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2122 2.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5706 2.8152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9864 2.6224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1115 1.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3479 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7638 0.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6525 0.1700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3047 -0.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0683 -0.0228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1934 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4298 -1.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3185 -2.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9707 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5549 -2.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8457 -1.6577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6093 -1.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7206 -0.5280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2615 -1.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1502 -2.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0251 -1.5383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1365 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9001 -0.4085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4842 -0.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6829 -0.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5955 0.6018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3591 0.9141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9433 1.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1797 0.7946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0546 1.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4023 2.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5136 3.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8614 3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9727 4.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7363 4.8819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3204 5.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4495 5.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2772 3.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3886 4.3767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9295 3.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0002 0.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8889 -0.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1756 0.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 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 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 13 11 1 4 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 14 1 4 0 0 0 16 17 2 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 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 36 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 2 0 0 0 0 53 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 2 0 0 0 0 59 61 1 0 0 0 0 18 61 1 0 0 0 0 61 62 1 0 0 0 0 57 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 2 0 0 0 0 32 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 2 0 0 0 0 M END > T3D3613 > t3db > COC(CC1=CC=CC=C1)C(C)C=C(C)C=CC1NC(=O)C(CC(C)C)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C1C)C(O)=O)C(O)=O > InChI=1S/C49H73N7O12/c1-26(2)22-37-46(62)51-35(19-18-28(5)24-29(6)39(68-12)25-34-16-14-13-15-17-34)30(7)42(58)52-36(48(64)65)20-21-40(57)56(11)33(10)45(61)50-32(9)44(60)54-38(23-27(3)4)47(63)55-41(49(66)67)31(8)43(59)53-37/h13-19,24,26-27,29-32,35-39,41H,10,20-23,25H2,1-9,11-12H3,(H,50,61)(H,51,62)(H,52,58)(H,53,59)(H,54,60)(H,55,63)(H,64,65)(H,66,67) > GLDUYXHQWLQPRR-UHFFFAOYSA-N > C49H73N7O12 > 952.1436 > 951.531720835 > 12 > 100.710870534597 > 0 > 8 > 0 > 0 > 18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-8,15-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid > 2.48 > 2.728461451333333 > -5.22 > 0 > 2 > -2 > 4.110724391265672 > 3.454067403457712 > 278.73999999999995 > 253.82230000000024 > 13 > 0 > 5.74e-03 g/l > 18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-8,15-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid > 0 > T3D3613 > Microcystin-LL > 154037-67-9 > (8S,11R,12S,15S,18S,19S,22R)-8,15-Diisobutyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,5,12,19-tetramethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaa zacyclopentacosane-11,22-dicarboxylate; (8S,11R,12S,15S,18S,19S,22R)-8,15-Diisobutyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,5,12,19-tetramethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaa zacyclopentacosane-11,22-dicarboxylic acid; Microcystin LL > Organic Compound; Amine; Ether; Amide; Bacterial Toxin; Microcystin; Natural Compound $$$$