Mrv1572004161622412D 63 64 0 0 0 0 999 V2000 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3428 0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1232 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6753 -0.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2002 1.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3427 0.8205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 -1.6654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1613 2.0623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6851 2.4131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 1.8319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8263 3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 0 0 0 0 10 9 2 0 0 0 0 11 9 1 0 0 0 0 13 10 1 0 0 0 0 14 11 2 0 0 0 0 15 12 1 0 0 0 0 17 16 2 0 0 0 0 19 18 1 0 0 0 0 20 12 1 0 0 0 0 23 2 1 0 0 0 0 23 16 1 0 0 0 0 23 21 2 0 0 0 0 24 3 1 0 0 0 0 24 21 1 0 0 0 0 25 4 1 0 0 0 0 26 5 1 0 0 0 0 27 13 2 0 0 0 0 27 14 1 0 0 0 0 27 22 1 0 0 0 0 28 17 1 0 0 0 0 28 25 1 0 0 0 0 29 15 1 0 0 0 0 30 18 1 0 0 0 0 31 8 2 0 0 0 0 32 22 1 0 0 0 0 32 24 1 0 0 0 0 33 19 1 0 0 0 0 34 26 1 0 0 0 0 35 25 1 0 0 0 0 36 26 1 0 0 0 0 37 29 1 0 0 0 0 38 31 1 0 0 0 0 39 30 1 0 0 0 0 40 34 1 0 0 0 0 42 41 2 0 0 0 0 43 41 1 0 0 0 0 44 20 1 0 0 0 0 44 41 1 0 0 0 0 45 28 1 4 0 0 0 45 37 2 0 0 0 0 46 29 1 4 0 0 0 46 36 2 0 0 0 0 47 30 1 4 0 0 0 47 35 2 0 0 0 0 48 34 1 4 0 0 0 48 38 2 0 0 0 0 49 6 1 0 0 0 0 49 31 1 0 0 0 0 49 33 1 0 0 0 0 50 33 2 0 0 0 0 51 35 1 0 0 0 0 52 36 1 0 0 0 0 53 37 1 0 0 0 0 54 38 1 0 0 0 0 55 39 2 0 0 0 0 56 39 1 0 0 0 0 57 40 2 0 0 0 0 58 40 1 0 0 0 0 59 7 1 0 0 0 0 59 32 1 0 0 0 0 60 8 1 0 0 0 0 61 16 1 0 0 0 0 62 17 1 0 0 0 0 63 21 1 0 0 0 0 M END > CHEM002591 > chemdb > [H]\C(C)=C1/N(C)C(=O)CCC(N=C(O)C(C)C(N=C(O)C(CCCNC(N)=N)N=C(O)C(C)C(N=C1O)C(O)=O)C([H])=C([H])C(\C)=C(/[H])C(C)C(CC1=CC=CC=C1)OC)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)/b17-16+,23-21+,31-8+ > IXBQSRWSVIBXNC-ANPQUZCZSA-N > C41H60N8O10 > 824.977 > 824.443240164 > 17 > 119 > 86.89573667581863 > 0 > 9 > 0 > 0 > (2E)-9-(3-carbamimidamidopropyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-[(1E,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid > 1.85 > 2.10821967190952 > -5.18 > 0 > 2 > -1 > 3.484907561820946 > 2.9646177294473115 > 11.935126825694212 > 296.4 > 233.06640000000013 > 13 > 0 > 5.49e-03 g/l > (2E)-9-(3-carbamimidamidopropyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-[(1E,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-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; Nodularins > Organic Compound; Amine; Ether; Amide; Ester; Bacterial Toxin; Microcystin; Natural Compound; PFAS $$$$