Ketcher 02181822142D 1 1.00000 0.00000 0 89 90 0 1 0 999 V2000 11.9284 -31.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0987 -31.5315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7579 -31.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9284 -30.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2692 -31.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0987 -32.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5873 -31.0516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7579 -32.4869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4397 -31.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2692 -30.0964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4169 -31.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6104 -31.0516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2464 -31.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4169 -32.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7808 -31.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6104 -30.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0760 -31.5315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2464 -30.0964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5873 -32.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9512 -31.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7808 -32.4869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0760 -32.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9053 -31.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1217 -31.5315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9512 -30.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9053 -32.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1446 -34.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1619 -31.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1217 -29.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2430 -34.3952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7349 -32.4869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3151 -35.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0626 -34.3189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1217 -28.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2924 -30.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9282 -36.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0749 -34.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3151 -36.0106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4855 -34.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0987 -36.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7577 -36.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1446 -36.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4855 -36.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6559 -35.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2690 -36.0106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0987 -37.4459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5872 -36.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9741 -36.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1446 -37.4459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1572 -35.9359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4397 -36.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4167 -36.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5872 -35.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8036 -36.4906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9741 -35.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6101 -36.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4583 -37.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6333 -36.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7807 -36.4906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6101 -35.0552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5728 -38.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3018 -38.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4625 -36.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6333 -35.0552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9510 -36.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7807 -37.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2920 -36.0106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4625 -37.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1215 -36.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1215 -37.4459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4397 -32.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6096 -32.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2697 -32.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9510 -35.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1212 -34.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1212 -33.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2911 -35.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7291 -34.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4035 -34.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7088 -29.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5800 -29.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4206 -28.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4621 -28.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1578 -29.5261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4630 -27.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6317 -27.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6321 -26.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5895 -28.2126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0965 -30.5769 0.0000 H 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 5 9 1 0 0 0 5 10 2 0 0 0 7 11 1 0 0 0 9 12 1 0 0 0 11 13 1 0 0 0 11 14 1 6 0 0 12 15 1 0 0 0 12 16 1 0 0 0 13 17 1 0 0 0 13 18 2 0 0 0 14 19 1 0 0 0 15 20 1 0 0 0 15 21 2 0 0 0 17 22 1 0 0 0 17 23 1 0 0 0 20 24 1 0 0 0 20 25 1 1 0 0 22 26 1 0 0 0 24 28 1 0 0 0 25 29 1 0 0 0 26 31 2 0 0 0 27 32 1 0 0 0 27 33 2 0 0 0 29 34 1 0 0 0 29 35 1 0 0 0 30 36 1 0 0 0 30 37 1 0 0 0 32 38 1 0 0 0 32 39 1 1 0 0 36 40 1 0 0 0 36 41 1 1 0 0 38 42 1 0 0 0 38 43 1 0 0 0 39 44 1 0 0 0 40 45 1 0 0 0 40 46 2 0 0 0 41 47 1 0 0 0 42 48 1 0 0 0 42 49 2 0 0 0 44 50 1 0 0 0 45 51 1 0 0 0 47 52 1 0 0 0 47 53 1 0 0 0 48 54 1 0 0 0 48 55 1 1 0 0 51 56 1 0 0 0 51 57 1 1 0 0 54 58 1 0 0 0 56 59 1 0 0 0 56 60 2 0 0 0 57 61 1 0 0 0 57 62 1 0 0 0 58 63 1 0 0 0 58 64 2 0 0 0 59 65 1 0 0 0 59 66 1 0 0 0 63 67 1 0 0 0 63 68 1 1 0 0 65 69 1 0 0 0 69 70 2 0 0 0 67 69 1 0 0 0 9 71 1 6 0 0 71 72 1 0 0 0 71 73 1 0 0 0 65 74 1 6 0 0 74 75 1 0 0 0 75 76 1 0 0 0 75 77 1 0 0 0 27 24 1 0 0 0 26 30 1 0 0 0 78 44 1 0 0 0 79 44 1 0 0 0 80 81 1 1 0 0 82 80 1 0 0 0 4 80 1 0 0 0 83 82 1 0 0 0 84 4 1 0 0 0 84 83 1 0 0 0 83 85 1 0 0 0 85 86 1 0 0 0 86 87 1 0 0 0 83 88 1 4 0 0 4 89 1 1 0 0 M END > CHEBI:140177 > cyclosporin A metabolite M26 > A cyclosporin A derivative that is cyclosporin A in which residue 9 (N-methylleucine) has been hydroxylated at the carbon bearing the two methyl groups and in which residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has been hydroxylated at position 8 while the hydroxy group at position 3 has undergone addition to the double bond to give the corresponding oxolane. > 3 > M26; cyclosporine metabolite M26; cyclosporine metabolite AM1c9; cyclosporine A metabolite M26; cyclosporine A metabolite AM1c9; cyclosporin metabolite M26; cyclosporin metabolite AM1c9; cyclosporin A metabolite AM1c9; AM1c9 > (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(2R,3R)-5-(2-hydroxyethyl)-3-methyltetrahydrofuran-2-yl]-9-(2-hydroxy-2-methylpropyl)-6,18,24-triisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone > C62H111N11O14 > 1234.612 > 1233.83120 > 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](N(C)C(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(O)(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@]2([C@H](C)CC(O2)(CCO)[H])[H] > InChI=1S/C62H111N11O14/c1-24-42-57(81)67(17)32-47(75)68(18)43(27-33(2)3)54(78)66-48(36(8)9)60(84)69(19)44(28-34(4)5)53(77)63-39(13)52(76)64-40(14)56(80)71(21)46(31-62(15,16)86)59(83)70(20)45(29-35(6)7)58(82)72(22)49(37(10)11)61(85)73(23)50(55(79)65-42)51-38(12)30-41(87-51)25-26-74/h33-46,48-51,74,86H,24-32H2,1-23H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/t38-,39+,40-,41?,42+,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1 > JAMYKWXSCJFSSX-OKJSGIQHSA-N > 1834063; 1895678; 1971578; 2297901; 2642763; 3665039 $$$$