Ketcher 11041614402D 1 1.00000 0.00000 0 75 76 0 1 0 999 V2000 1.3077 -7.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1695 -6.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0312 -7.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7547 -7.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 -7.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 -6.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1694 -5.6468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 -5.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2017 -5.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2017 -8.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0634 -8.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0634 -9.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2018 -11.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7870 -8.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6486 -8.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7870 -9.6269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5104 -8.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5104 -9.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3720 -10.1244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6487 -10.1244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 -7.6367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2338 -8.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2338 -9.6269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2017 -4.1541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0633 -3.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0633 -2.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7867 -3.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6486 -4.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5104 -3.6565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3720 -4.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5102 -2.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2337 -2.6614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9252 -2.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2015 -2.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9252 -4.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2017 -7.1393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0634 -5.6466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9252 -8.1343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6486 -5.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3720 -5.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6486 -7.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3720 -8.1342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0957 -8.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6165 -6.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4782 -5.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 -8.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2018 -10.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0313 -8.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7547 -8.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8930 -6.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0312 -5.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0955 -7.1391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0971 -5.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2045 -5.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6886 -6.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6734 -6.3249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2337 -3.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0955 -4.1540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9572 -8.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4782 -10.1245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4782 -11.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 -11.6170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6165 -11.6170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3077 -8.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1734 -8.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1734 -9.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3077 -10.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 -9.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 -8.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9572 -9.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8229 -10.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8229 -11.1263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6846 -12.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6846 -11.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5463 -11.1263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 7 1 6 0 0 2 3 1 0 0 0 3 48 1 6 0 0 3 50 1 0 0 0 4 49 1 0 0 0 50 4 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 44 5 2 0 0 0 6 36 1 0 0 0 6 21 1 6 0 0 6 8 1 0 0 0 7 51 1 0 0 0 8 9 1 0 0 0 8 45 1 6 0 0 9 37 2 0 0 0 9 24 1 0 0 0 36 10 1 0 0 0 10 11 1 0 0 0 10 46 2 0 0 0 11 12 1 1 0 0 11 38 1 0 0 0 12 47 1 0 0 0 47 13 1 0 0 0 13 62 1 0 0 0 38 14 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 15 41 1 1 0 0 17 18 1 1 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 42 22 1 0 0 0 22 43 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 25 26 1 1 0 0 25 35 1 0 0 0 26 33 1 0 0 0 26 34 2 0 0 0 35 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 39 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 57 1 0 0 0 30 40 2 0 0 0 57 32 2 0 0 0 43 59 1 1 0 0 43 52 1 0 0 0 52 55 1 0 0 0 53 54 1 1 0 0 55 53 1 0 0 0 58 53 1 0 0 0 55 56 2 0 0 0 57 58 1 0 0 0 60 61 2 0 0 0 61 62 1 0 0 0 61 63 1 0 0 0 1 64 1 0 0 0 64 65 1 0 0 0 65 66 2 0 0 0 66 67 1 0 0 0 67 68 2 0 0 0 68 69 1 0 0 0 69 64 2 0 0 0 59 70 1 0 0 0 70 71 1 0 0 0 71 72 1 0 0 0 73 74 2 0 0 0 74 75 1 0 0 0 74 72 1 0 0 0 M END > CHEBI:133296 > microcystin RR > A microcystin consisting of D-alanyl, L-arginyl, (3S)-3-methyl-D-β-aspartyl, L-arginyl, (2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-γ-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. > 2 > MC-RR; Cyanoginosin RR > cyclo[D-alanyl-L-arginyl-(3S)-3-methyl-D-beta-aspartyl-L-arginyl-(2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl-D-gamma-glutamyl-2,3-didehydro-N-methylalanyl]; (5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis(3-carbamimidamidopropyl)-18-[(1E,3E,5S,6S)-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 > C49H75N13O12 > 1038.202 > 1037.56581 > 0 > C([C@H](OC)[C@@H](C)\C=C(/C)\C=C\[C@@]1(NC([C@H](CCCNC(=N)N)NC([C@H]([C@H](C(O)=O)NC([C@H](CCCNC(=N)N)NC([C@@H](C)NC(C(N(C(CC[C@@H](NC([C@H]1C)=O)C(O)=O)=O)C)=C)=O)=O)=O)C)=O)=O)[H])C=2C=CC=CC2 > 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)/b19-18+,26-24+/t27-,28-,29-,30+,33-,34-,35-,36+,37-,39+/m0/s1 > JIGDOBKZMULDHS-UUHBQKJESA-N > 111755-37-4 > 111755-37-4 > IND601212877 > 20196164; 20623858; 20704232; 21218261; 21829477; 22140076; 22177937; 22207040; 22250846; 22721844; 23272327; 23537600; 23538035; 23764611; 23785999; 23961204; 24152164; 24351711; 24868986; 24932741; 24950098; 25048936; 25193844; 25854999; 25892066; 25897773; 25978348; 26087964; 26896895; 26936473; 27453259 $$$$