Mrv0541 02241205462D 74 75 0 0 0 0 999 V2000 -7.7839 3.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0694 2.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3550 3.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6405 2.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6405 1.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9260 1.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9260 0.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6405 0.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3550 0.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3550 1.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3550 3.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6405 4.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0694 4.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0694 5.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3550 5.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7839 5.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7839 6.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4984 6.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6451 5.9041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4625 5.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8530 5.0660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8210 6.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3991 5.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1979 6.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4185 6.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2173 7.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.7954 6.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5942 6.7729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.5748 5.7715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6410 6.9135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7523 7.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1001 8.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5159 8.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1682 7.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6273 8.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3909 9.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.5022 9.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8499 10.4956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2658 10.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9181 9.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6817 10.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7930 10.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5566 11.2397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.6679 12.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4315 12.3695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.0156 12.5623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.3771 11.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.7248 11.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9612 11.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8362 12.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5998 12.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1839 12.9480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4203 12.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7680 13.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3090 11.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5398 11.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5454 11.5059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8931 12.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4340 10.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0863 10.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6704 10.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5591 9.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7955 9.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6842 8.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9206 8.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2683 8.6217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8092 7.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0390 7.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1432 9.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3796 9.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2546 10.5690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2795 8.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6699 7.6288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0431 8.6679 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 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 22 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 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 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 39 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 18 67 1 0 0 0 0 67 68 1 0 0 0 0 63 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 2 0 0 0 0 35 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 2 0 0 0 0 M END > T3D3609 > t3db > COC(CC1=CC=CC=C1)C(C)C=C(C)C=CC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C1C)C(O)=O)C(O)=O > InChI=1S/C49H75N13O12/c1-26(24-27(2)37(74-8)25-32-14-10-9-11-15-32)18-19-33-28(3)40(64)60-36(46(70)71)20-21-38(63)62(7)31(6)43(67)56-30(5)42(66)59-35(17-13-23-55-49(52)53)45(69)61-39(47(72)73)29(4)41(65)58-34(44(68)57-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,27-30,33-37,39H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55) > JIGDOBKZMULDHS-UHFFFAOYSA-N > C49H75N13O12 > 1038.1997 > 1037.565814929 > 18 > 109.4874475145627 > 0 > 12 > 0 > 0 > 8,15-bis({3-[(diaminomethylidene)amino]propyl})-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid > 0.39 > -4.998216603727051 > -5.07 > 0 > 2 > 0 > 3.5691766297675285 > 2.9649905385392286 > 11.104247815990114 > 407.53999999999996 > 272.7411000000002 > 17 > 0 > 8.87e-03 g/l > 8,15-bis({3-[(diaminomethylidene)amino]propyl})-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid > 0 > T3D3609 > Microcystin-RR > 111755-37-4 > 3-arginyl-5-arginine-Cyanoginosin LA; 3-L-arginine-5-L-arginine-Cyanoginosin LA; Cyanoginosin LA 3-L-arginyl-5-L-arginine; Cyanoginosin RR; Cyanoginosin-RR; MCYST-RR; microcystin RR; Microcystin-rr; Microcystin-RR Microcystis aeruginosa > Organic Compound; Amine; Ether; Amide; Bacterial Toxin; Microcystin; Natural Compound $$$$