Mrv0541 02241205462D 75 77 0 0 0 0 999 V2000 -6.9090 4.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1945 3.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4800 4.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7655 3.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7655 2.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0511 2.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0511 1.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7655 1.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4800 1.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4800 2.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4800 4.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7655 5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1945 5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1945 6.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9090 6.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4800 6.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4800 7.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1945 7.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3412 7.0338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1587 6.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5491 6.1957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5171 7.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0953 7.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8940 7.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4722 6.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2709 6.9013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4916 7.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2903 7.9026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9134 8.2848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3371 8.0433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4484 8.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7962 9.3659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2121 9.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8643 8.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3234 9.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0870 10.3028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1983 11.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5460 11.6254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9619 11.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6142 10.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3778 11.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0301 10.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7937 11.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9050 11.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6686 12.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2527 12.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4891 12.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0732 12.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4210 12.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6574 12.4428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5323 13.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2959 13.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8800 14.0778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1164 13.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4642 14.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0051 12.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2359 12.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2415 12.6357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5892 13.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1302 11.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7824 11.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3666 11.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2552 10.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4916 10.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3803 9.5587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6167 9.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9644 9.7515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5054 8.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7352 8.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8394 10.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0758 10.5690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9507 11.6987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9757 9.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7393 9.7977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3661 8.7586 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 2 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 46 47 2 0 0 0 0 41 47 1 0 0 0 0 39 48 1 0 0 0 0 48 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 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 2 0 0 0 0 60 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 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 18 68 1 0 0 0 0 68 69 1 0 0 0 0 64 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 2 0 0 0 0 35 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 2 0 0 0 0 M END > T3D3608 > 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(CC2=CC=C(O)C=C2)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C1C)C(O)=O)C(O)=O > InChI=1S/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)60-40(26-35-17-19-36(63)20-18-35)49(70)61-43(51(73)74)31(4)45(66)58-38(48(69)57-37)15-12-24-55-52(53)54/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55) > OWHASZQTEFAUJC-UHFFFAOYSA-N > C52H72N10O13 > 1045.1873 > 1044.52803244 > 16 > 109.3575693812281 > 0 > 11 > 0 > 0 > 15-{3-[(diaminomethylidene)amino]propyl}-8-[(4-hydroxyphenyl)methyl]-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 > 1.72 > -1.3301692227463957 > -5.03 > 1 > 3 > -1 > 3.6523525139223034 > 3.048981137306651 > 10.84392985510476 > 363.36999999999995 > 276.20800000000014 > 15 > 0 > 9.74e-03 g/l > 15-{3-[(diaminomethylidene)amino]propyl}-8-[(4-hydroxyphenyl)methyl]-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 > T3D3608 > Microcystin-YR > 101064-48-6 > 3-tyrosyl-5-arginine-Cyanoginosin LA; Cyanoginosin LA 3-L-tyrosine-5-L-arginine; cyanoginosin LA 3-L-tyrosyl-5-L-arginine; Cyanoginosin YR; Cyanoginosin-YR; Microcystin YR; Microcystin-yr > Organic Compound; Amine; Ether; Amide; Bacterial Toxin; Microcystin; Natural Compound $$$$