Mrv1572004161622412D 75 77 0 0 0 0 999 V2000 2.3344 12.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4056 11.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 7.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2536 6.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 9.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6262 12.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0326 11.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 8.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 8.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2536 4.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6825 2.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9681 3.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3970 3.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9681 3.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3970 3.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1586 8.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8089 12.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7377 11.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4359 13.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3646 11.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0077 9.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 6.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 7.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9295 13.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6825 6.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3328 11.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6825 5.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5565 12.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6825 7.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9681 6.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6029 8.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2532 13.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2547 10.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5798 8.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6825 4.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9598 11.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2137 12.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2298 9.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 6.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 12.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 11.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9681 5.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 7.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1023 13.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7538 7.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 12.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6277 11.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7308 9.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7059 10.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3026 13.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5855 5.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 14.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1038 10.1322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 10.1187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0938 7.3443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1819 12.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7786 12.2906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3244 14.1741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2068 8.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8407 13.3361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6944 6.9151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5374 7.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6580 13.3496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1501 11.2047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5086 9.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4837 10.3801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0804 13.9128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4941 4.9459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3764 6.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5783 15.2466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5071 14.1607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2536 5.2244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9727 8.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6347 9.5690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4892 6.7014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 2 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 2 0 0 0 0 19 17 1 0 0 0 0 20 18 2 0 0 0 0 21 16 2 0 0 0 0 23 22 1 0 0 0 0 28 1 1 0 0 0 0 28 2 1 0 0 0 0 28 24 1 0 0 0 0 29 3 1 0 0 0 0 29 16 1 0 0 0 0 29 25 2 0 0 0 0 30 4 1 0 0 0 0 30 25 1 0 0 0 0 31 5 1 0 0 0 0 32 6 1 0 0 0 0 33 7 1 0 0 0 0 34 8 2 0 0 0 0 35 14 2 0 0 0 0 35 15 1 0 0 0 0 35 27 1 0 0 0 0 36 17 2 0 0 0 0 36 18 1 0 0 0 0 36 26 1 0 0 0 0 37 19 2 0 0 0 0 37 20 1 0 0 0 0 38 21 1 0 0 0 0 38 31 1 0 0 0 0 39 22 1 0 0 0 0 40 24 1 0 0 0 0 41 26 1 0 0 0 0 42 27 1 0 0 0 0 42 30 1 0 0 0 0 43 23 1 0 0 0 0 44 32 1 0 0 0 0 45 31 1 0 0 0 0 46 32 1 0 0 0 0 47 33 1 0 0 0 0 48 34 1 0 0 0 0 49 41 1 0 0 0 0 50 40 1 0 0 0 0 51 39 1 0 0 0 0 52 44 1 0 0 0 0 53 33 1 4 0 0 0 53 48 2 0 0 0 0 54 38 1 4 0 0 0 54 49 2 0 0 0 0 55 39 1 4 0 0 0 55 45 2 0 0 0 0 56 41 1 4 0 0 0 56 46 2 0 0 0 0 57 40 1 4 0 0 0 57 47 2 0 0 0 0 58 44 1 4 0 0 0 58 50 2 0 0 0 0 59 9 1 0 0 0 0 59 34 1 0 0 0 0 59 43 1 0 0 0 0 60 37 1 0 0 0 0 61 43 2 0 0 0 0 62 45 1 0 0 0 0 63 46 1 0 0 0 0 64 47 1 0 0 0 0 65 48 1 0 0 0 0 66 49 1 0 0 0 0 67 50 1 0 0 0 0 68 51 2 0 0 0 0 69 51 1 0 0 0 0 70 52 2 0 0 0 0 71 52 1 0 0 0 0 72 10 1 0 0 0 0 72 42 1 0 0 0 0 73 16 1 0 0 0 0 74 21 1 0 0 0 0 75 25 1 0 0 0 0 M END > CHEM002590 > chemdb > [H]\C(=C(/[H])\C(\C)=C(/[H])C(C)C(CC1=CC=CC=C1)OC)C1N=C(O)C(CC2=CC=C(O)C=C2)N=C(O)C(C)C(N=C(O)C(CC(C)C)N=C(O)C(C)N=C(O)C(=C)N(C)C(=O)CCC(N=C(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)/b21-16-,29-25+ > SIGQAYSWORHPPH-GFXLLRAPSA-N > C52H71N7O13 > 1002.176 > 1001.510985374 > 19 > 143 > 105.43969394806464 > 0 > 9 > 0 > 0 > 3,6,9,13,16,20-hexahydroxy-15-[(4-hydroxyphenyl)methyl]-18-[(1Z,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid > 3.11 > 7.744737102999999 > -5.12 > 1 > 3 > -2 > 3.4373209227433246 > 2.9993578358525874 > 319.90999999999997 > 269.8788000000002 > 13 > 0 > 7.67e-03 g/l > 3,6,9,13,16,20-hexahydroxy-15-[(4-hydroxyphenyl)methyl]-18-[(1Z,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-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 $$$$