Ketcher 02161813002D 1 1.00000 0.00000 0 84 84 0 1 0 999 V2000 12.3714 -24.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5454 -25.0031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1974 -25.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3714 -23.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7195 -24.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5454 -25.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0233 -24.5253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1974 -25.9544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1974 -23.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5454 -23.0960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8935 -25.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7195 -23.5741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8493 -25.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1974 -22.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0233 -23.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0677 -24.5253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6751 -24.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8493 -25.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3714 -21.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2417 -25.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0677 -23.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5011 -25.0031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6751 -23.5741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0233 -26.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3714 -20.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4159 -24.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2417 -25.9544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5011 -25.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3271 -24.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5454 -20.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5899 -25.0031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4159 -23.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3271 -26.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6126 -28.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6339 -25.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5899 -23.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6632 -27.8545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1531 -25.9544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7866 -28.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5267 -27.7785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5899 -22.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7639 -23.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3497 -29.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7866 -29.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9606 -28.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5238 -29.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1757 -29.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6126 -29.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9606 -29.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1346 -28.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6978 -29.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5238 -30.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0016 -29.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4386 -29.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6126 -30.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 -28.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6382 -29.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8719 -29.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8276 -29.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0016 -28.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2644 -29.9408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4386 -28.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0459 -29.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8905 -31.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0904 -29.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2201 -29.9408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0459 -28.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0088 -31.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7303 -31.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9162 -29.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0904 -28.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3941 -29.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2201 -30.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7421 -29.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9162 -30.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5681 -29.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5681 -30.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8934 -25.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0670 -26.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7198 -26.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3941 -28.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5677 -28.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5677 -27.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7413 -28.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 2 0 0 0 4 9 1 0 0 0 4 10 1 6 0 0 5 11 1 0 0 0 5 12 2 0 0 0 7 13 1 0 0 0 9 14 1 0 0 0 9 15 1 1 0 0 11 16 1 0 0 0 13 17 1 0 0 0 13 18 1 6 0 0 14 19 1 0 0 0 16 20 1 0 0 0 16 21 1 0 0 0 17 22 1 0 0 0 17 23 2 0 0 0 18 24 1 0 0 0 19 25 2 0 0 0 20 26 1 0 0 0 20 27 2 0 0 0 22 28 1 0 0 0 22 29 1 0 0 0 25 30 1 0 0 0 26 31 1 0 0 0 26 32 1 1 0 0 28 33 1 0 0 0 31 35 1 0 0 0 32 36 1 0 0 0 33 38 2 0 0 0 34 39 1 0 0 0 34 40 2 0 0 0 36 41 1 0 0 0 36 42 1 0 0 0 37 43 1 0 0 0 39 44 1 0 0 0 39 45 1 1 0 0 43 46 1 0 0 0 43 47 1 1 0 0 44 48 1 0 0 0 44 49 1 0 0 0 45 50 1 0 0 0 46 51 1 0 0 0 46 52 2 0 0 0 47 53 1 0 0 0 48 54 1 0 0 0 48 55 2 0 0 0 50 56 1 0 0 0 50 57 1 0 0 0 51 58 1 0 0 0 53 59 1 0 0 0 53 60 1 0 0 0 54 61 1 0 0 0 54 62 1 1 0 0 58 63 1 0 0 0 58 64 1 1 0 0 61 65 1 0 0 0 63 66 1 0 0 0 63 67 2 0 0 0 64 68 1 0 0 0 64 69 1 0 0 0 65 70 1 0 0 0 65 71 2 0 0 0 66 72 1 0 0 0 66 73 1 0 0 0 70 74 1 0 0 0 70 75 1 1 0 0 72 76 1 0 0 0 76 77 2 0 0 0 74 76 1 0 0 0 11 78 1 6 0 0 78 79 1 0 0 0 78 80 1 0 0 0 72 81 1 6 0 0 81 82 1 0 0 0 82 83 1 0 0 0 82 84 1 0 0 0 34 31 1 0 0 0 33 37 1 0 0 0 M END > CHEBI:140171 > cyclosporin A metabolite M21 > A cyclosporin A derivative that is cyclosporin A in which residue 4 (N-methylleucine) has undergone N-demethylation. > 3 > cyclosporine metabolite M21; cyclosporine metabolite AM4N; cyclosporine A metabolite M21; cyclosporine A metabolite AM4N; cyclosporin metabolite M21; cyclosporin metabolite AM4N; cyclosporin A metabolite AM4N; Csa M21; 9-L-leucinecyclosporin A > (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,28-octamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone > C61H109N11O12 > 1188.587 > 1187.82572 > 0 > [C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](NC(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/C)C)O > InChI=1S/C61H109N11O12/c1-24-26-27-39(15)51(74)50-55(78)65-42(25-2)57(80)67(18)32-47(73)64-43(28-33(3)4)53(76)66-48(37(11)12)60(83)68(19)44(29-34(5)6)54(77)62-40(16)52(75)63-41(17)56(79)69(20)45(30-35(7)8)58(81)70(21)46(31-36(9)10)59(82)71(22)49(38(13)14)61(84)72(50)23/h24,26,33-46,48-51,74H,25,27-32H2,1-23H3,(H,62,77)(H,63,75)(H,64,73)(H,65,78)(H,66,76)/b26-24+/t39-,40+,41-,42+,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1 > MIIRLHRXLLVIMF-WKHWYDSQSA-N > 89270-23-5 > 89270-23-5 > 2642763; 2784905; 2948307; 7914868; 8349948; 8894806; 9106068; 9180163; 9263386 $$$$