Mrv0541 02241205472D 72 74 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 -1.6147 1.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1928 1.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9722 0.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9916 1.3293 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 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 24 30 1 0 0 0 0 22 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 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 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 40 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 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 55 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 18 65 1 0 0 0 0 65 66 1 0 0 0 0 61 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 2 0 0 0 0 36 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 2 0 0 0 0 M END > T3D3615 > t3db > COC(CC1=CC=CC=C1)C(C)C=C(C)C=CC1NC(=O)C(CC2=CC=C(O)C=C2)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/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71) > SIGQAYSWORHPPH-UHFFFAOYSA-N > C52H71N7O13 > 1002.1592 > 1001.510985393 > 13 > 105.2991100123198 > 0 > 9 > 0 > 0 > 15-[(4-hydroxyphenyl)methyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid > 2.72 > 2.8271123410000008 > -5.20 > 1 > 3 > -2 > 4.004223947564428 > 3.3907134552421496 > -5.958331586667755 > 298.96999999999997 > 266.7486000000003 > 13 > 0 > 6.36e-03 g/l > 15-[(4-hydroxyphenyl)methyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid > 0 > T3D3615 > Microcystin-LY > 123304-10-9 > 5-L-tyrosine-Microcystin LA; Microcystin LY; Microcystin-ly > Organic Compound; Amine; Ether; Amide; Bacterial Toxin; Microcystin; Natural Compound $$$$