Mrv0541 02241205472D 59 60 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 -11.7760 5.5651 0.0000 C 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 -13.1529 5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9517 5.3894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.9323 4.3880 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 -13.2658 10.3028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8499 10.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9612 11.3131 0.0000 C 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 -11.0863 10.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9750 9.3659 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 -10.5454 11.5059 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 2 0 0 0 0 40 41 1 4 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 18 52 1 0 0 0 0 52 53 1 0 0 0 0 48 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 2 0 0 0 0 35 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 2 0 0 0 0 M END > T3D3616 > 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(=CC)N(C)C(=O)CCC(NC(=O)C1C)C(O)=O)C(O)=O > InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44) > IXBQSRWSVIBXNC-UHFFFAOYSA-N > C41H60N8O10 > 824.9627 > 824.44324018 > 13 > 88.05616351277486 > 0 > 8 > 0 > 0 > 9-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-12-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid > 1.58 > -1.234330456315228 > -5.07 > 0 > 2 > -1 > 3.6993859409472005 > 3.0955487389992187 > 10.845274204744426 > 284.93999999999994 > 220.68680000000018 > 13 > 0 > 7.05e-03 g/l > 9-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-12-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid > 0 > T3D3616 > Nodularin-R > 118399-22-7 > Cyclo((Z)-2,3-didehydro-N-methyl-2-aminobutanoyl-erythro-3-methyl-D-beta-aspartyl-L-arginyl-(2S,3S,4E,6E,8S,9S)-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyl-3-aminodecanoyl-D-gamma-glutamyl); Cyclo(L-arginyl-(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyl-4,6-decadienoyl-D-gamma-glutamyl-(2Z)-2-(methylamino)-2-butenoyl-(3S)-3-methyl-D-beta-aspartyl); Nodularin > Organic Compound; Amine; Ether; Amide; Ester; Bacterial Toxin; Microcystin; Natural Compound $$$$