Mrv1572004161622412D 71 72 0 0 0 0 999 V2000 -3.7377 11.4526 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 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 -2.0077 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 -2.3328 11.1912 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 -1.6825 5.2244 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 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 -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 -1.5550 11.4660 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 -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 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 14 13 2 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 2 0 0 0 0 19 18 2 0 0 0 0 21 20 1 0 0 0 0 26 1 1 0 0 0 0 26 2 1 0 0 0 0 26 22 1 0 0 0 0 27 3 1 0 0 0 0 27 4 1 0 0 0 0 27 23 1 0 0 0 0 28 5 1 0 0 0 0 28 18 1 0 0 0 0 28 24 2 0 0 0 0 29 6 1 0 0 0 0 29 24 1 0 0 0 0 30 7 1 0 0 0 0 31 8 1 0 0 0 0 32 9 1 0 0 0 0 33 10 2 0 0 0 0 34 16 2 0 0 0 0 34 17 1 0 0 0 0 34 25 1 0 0 0 0 35 19 1 0 0 0 0 35 30 1 0 0 0 0 36 20 1 0 0 0 0 37 22 1 0 0 0 0 38 23 1 0 0 0 0 39 25 1 0 0 0 0 39 29 1 0 0 0 0 40 21 1 0 0 0 0 41 31 1 0 0 0 0 42 30 1 0 0 0 0 43 31 1 0 0 0 0 44 32 1 0 0 0 0 45 33 1 0 0 0 0 46 37 1 0 0 0 0 47 38 1 0 0 0 0 48 36 1 0 0 0 0 49 41 1 0 0 0 0 50 32 1 4 0 0 0 50 45 2 0 0 0 0 51 35 1 4 0 0 0 51 46 2 0 0 0 0 52 36 1 4 0 0 0 52 42 2 0 0 0 0 53 37 1 4 0 0 0 53 43 2 0 0 0 0 54 38 1 4 0 0 0 54 44 2 0 0 0 0 55 41 1 4 0 0 0 55 47 2 0 0 0 0 56 11 1 0 0 0 0 56 33 1 0 0 0 0 56 40 1 0 0 0 0 57 40 2 0 0 0 0 58 42 1 0 0 0 0 59 43 1 0 0 0 0 60 44 1 0 0 0 0 61 45 1 0 0 0 0 62 46 1 0 0 0 0 63 47 1 0 0 0 0 64 48 2 0 0 0 0 65 48 1 0 0 0 0 66 49 2 0 0 0 0 67 49 1 0 0 0 0 68 12 1 0 0 0 0 68 39 1 0 0 0 0 69 18 1 0 0 0 0 70 19 1 0 0 0 0 71 24 1 0 0 0 0 M END > CHEM002588 > chemdb > [H]\C(=C(/[H])\C(\C)=C(/[H])C(C)C(CC1=CC=CC=C1)OC)C1N=C(O)C(CC(C)C)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/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)/b19-18-,28-24+ > GLDUYXHQWLQPRR-RGRBSGNUSA-N > C49H73N7O12 > 952.16 > 951.531720819 > 18 > 141 > 101.01362121020838 > 0 > 8 > 0 > 0 > 3,6,9,13,16,20-hexahydroxy-18-[(1Z,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8,15-bis(2-methylpropyl)-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid > 3.06 > 7.646086213333334 > -5.12 > 0 > 2 > -2 > 3.4982193750104584 > 3.058578618316682 > 299.68 > 256.95250000000016 > 13 > 0 > 7.23e-03 g/l > 3,6,9,13,16,20-hexahydroxy-18-[(1Z,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8,15-bis(2-methylpropyl)-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-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 $$$$