CDK 1030232203 55 56 0 0 0 0 0 0 0 0999 V2000 6.4302 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8591 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9867 1.3986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8591 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8591 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7934 1.1570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8591 -4.1249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7157 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8591 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -4.1249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 -5.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 -5.3624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0025 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0025 -5.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8591 -6.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 26 32 1 0 0 0 0 26 33 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 36 30 1 1 0 0 0 31 37 1 0 0 0 0 31 38 1 0 0 0 0 33 39 1 0 0 0 0 35 40 1 0 0 0 0 36 41 1 0 0 0 0 42 36 1 0 0 0 0 37 43 1 0 0 0 0 39 44 2 0 0 0 0 45 41 1 0 0 0 0 42 46 1 1 0 0 0 47 42 1 0 0 0 0 43 48 1 0 0 0 0 43 49 1 0 0 0 0 50 45 1 0 0 0 0 45 51 1 1 0 0 0 47 52 1 1 0 0 0 48 53 2 0 0 0 0 50 54 1 1 0 0 0 52 55 1 0 0 0 0 44 48 1 0 0 0 0 47 50 1 0 0 0 0 M END > CHEBI:222812 > Maduralide > 2 > (7E,11E,19E)-14-[(2S,3R,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,22-dihydroxy-24-(3-hydroxypentan-2-yl)-5,7,9,13,15,17,23-heptamethyl-1-oxacyclotetracosa-7,11,19-triene-2,6,10,18-tetrone > C42H68O13 > 780.993 > 780.46599 > 0 > O=C1C(=CC(C(=O)C=CC(C(O[C@H]2O[C@H]([C@@H](O)[C@H]([C@H]2O)OC)C)C(CC(C(=O)C=CCC(C(C(OC(CC(C1C)O)=O)C(C(O)CC)C)C)O)C)C)C)C)C > InChI=1S/C42H68O13/c1-12-30(43)27(8)40-28(9)33(46)15-13-14-31(44)23(4)19-25(6)39(55-42-38(51)41(52-11)37(50)29(10)53-42)21(2)16-17-32(45)22(3)18-24(5)36(49)26(7)34(47)20-35(48)54-40/h13-14,16-18,21-23,25-30,33-34,37-43,46-47,50-51H,12,15,19-20H2,1-11H3/b14-13+,17-16+,24-18+/t21?,22?,23?,25?,26?,27?,28?,29-,30?,33?,34?,37+,38+,39?,40?,41+,42+/m0/s1 > FCXJEHUXTNOFKT-ZNUHQKBYSA-N $$$$