Ketcher 03211612582D 1 1.00000 0.00000 0 72 73 0 1 0 999 V2000 1.7241 -0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5862 -0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 -0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1723 -0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8965 -0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7584 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5861 0.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7584 0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6205 0.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6205 -1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4826 -2.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4826 -3.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6206 -4.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2067 -2.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0686 -1.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2067 -3.4837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9308 -2.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9308 -3.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7927 -3.9814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0688 -3.9814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7584 -1.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6548 -2.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6548 -3.4837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6205 1.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4824 2.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4824 3.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2065 2.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0686 1.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9308 2.4888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7926 1.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9306 3.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6547 3.4843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3446 3.9819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6203 3.9819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3446 1.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6205 -0.9952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4826 0.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3447 -1.9906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0686 0.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7927 0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0686 -0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7927 -1.9905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5170 -1.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0344 -0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8964 0.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7585 -2.4883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6206 -3.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4483 -1.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1723 -1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3103 -0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 0.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5168 -0.9951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5184 0.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6255 0.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1101 -0.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0952 -0.1806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6547 2.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5168 1.9911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3788 -2.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8964 -3.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8964 -4.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7585 -5.4745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0344 -5.4745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7241 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5901 -2.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5901 -3.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7241 -3.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 -3.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 -2.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3788 -3.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5128 -3.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2448 -3.9882 0.0000 C 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 70 72 1 0 0 0 M END > CHEBI:6925 > microcystin-LR > A microcystin consisting of D-alanyl, L-leucyl, (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. Produced by the cyanobacterium Microcystis aeruginosa, it is the most studied of the microcystins. > 3 > toxin-LR; Microcystis aeruginosa toxin; Microcystin-LR; microcystin LR; cyclo[2,3-didehydro-N-methylalanyl-D-alanyl-L-leucyl-erythro-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]; cyanoginosin LR; 1,7-anhydro[D-alanyl-L-leucyl-(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-methylalanine] > cyclo[D-alanyl-L-leucyl-(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] > C49H74N10O12 > 995.174 > 994.54877 > 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](CC(C)C)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/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1 > ZYZCGGRZINLQBL-GWRQVWKTSA-N > 4779759 > 101043-37-2 > 4779759 > 101043-37-2 > C05371 > Microcystin-LR > 10903983; 17125460; 18246549; 21489775; 22071605; 22301162; 22837451; 22956115; 23131420; 23506857; 23586662; 23999063; 24268348; 24280256; 24318164; 24462717; 24631598; 28648727 $$$$