CDK 1028232202 68 69 0 0 0 0 0 0 0 0999 V2000 17.8617 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8617 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7985 2.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8617 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5763 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5476 1.2650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.5763 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2431 -0.3490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5763 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6052 0.7126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4162 -0.1516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1473 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4323 0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0414 -0.1992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8641 -0.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4409 0.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9951 -0.5135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6894 -0.3114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.6962 -1.4222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8240 1.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8988 0.0483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9155 -1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5630 1.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5750 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4315 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2881 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.8250 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 7.1447 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -1.2375 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 3.5723 -2.4750 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 2.8579 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.1250 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 5 3 1 0 0 0 0 4 6 2 3 0 0 0 5 7 1 0 0 0 0 5 8 1 1 0 0 0 9 6 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 1 0 0 0 9 15 1 0 0 0 0 16 11 1 0 0 0 0 11 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 6 0 0 0 18 22 2 0 0 0 0 23 18 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 23 26 1 6 0 0 0 23 27 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 2 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 33 37 2 0 0 0 0 38 36 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 6 0 0 0 41 38 1 0 0 0 0 41 42 1 1 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 44 46 2 0 0 0 0 47 44 1 0 0 0 0 47 48 1 6 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 50 53 2 0 0 0 0 54 50 1 0 0 0 0 54 55 1 1 0 0 0 54 56 1 0 0 0 0 55 57 1 0 0 0 0 56 58 1 0 0 0 0 57 59 2 0 0 0 0 57 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 19 20 1 0 0 0 0 34 37 1 0 0 0 0 M END > CHEBI:199207 > Thalabetaospiramide A > 2 > (Z)-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1,3-dihydroxy-5-[[(2S)-1-[[(3S,6S,11R)-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-propan-2-yl-1-oxa-4,7-diazacyclododec-9-en-11-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]dec-3-enamide > C48H75N7O13 > 958.164 > 957.54229 > 0 > O=C1N[C@H](C(=O)N([C@H](C(=O)OC[C@@H](C=C1)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C/C=C\CCCCCC)CO)C(C)C)CO)C(C)C)CC2=CC=C(O)C=C2)C)C(C)C > InChI=1S/C48H75N7O13/c1-9-10-11-12-13-14-15-16-38(60)50-35(26-57)44(63)54-42(29(4)5)46(65)51-34(25-56)37(59)24-40(62)53-41(28(2)3)45(64)49-32-19-22-39(61)52-43(30(6)7)47(66)55(8)36(48(67)68-27-32)23-31-17-20-33(58)21-18-31/h14-15,17-22,28-30,32,34-37,41-43,56-59H,9-13,16,23-27H2,1-8H3,(H,49,64)(H,50,60)(H,51,65)(H,52,61)(H,53,62)(H,54,63)/b15-14-,22-19?/t32-,34+,35+,36+,37+,41+,42+,43+/m1/s1 > MGOHJFNPHUCXQI-ZOZVJHEXSA-N $$$$