CDK 1029232202 76 78 0 0 0 0 0 0 0 0999 V2000 19.2907 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.2618 2.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3405 1.2715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.0052 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4767 -0.5596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4549 0.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8260 -0.1144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.5762 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9578 0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3505 0.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9463 -0.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9038 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7036 -0.4295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2350 -0.4627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0362 -1.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0463 1.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4065 -0.1094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3058 -1.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0551 2.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3950 1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7183 -0.4125 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 17.8618 -1.6500 0.0000 C 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 15.7183 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7183 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7183 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0039 2.4750 0.0000 O 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 13.5749 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8604 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8604 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7170 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7170 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 -0.4125 0.0000 C 0 0 2 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 8.5736 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.4125 0.0000 O 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 8.5736 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 2.4750 0.0000 C 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 5.7158 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 2.0625 0.0000 C 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 6.4302 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 5.7750 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 50 54 1 0 0 0 0 55 54 1 0 0 0 0 55 56 1 6 0 0 0 57 55 1 0 0 0 0 57 58 1 1 0 0 0 57 59 1 0 0 0 0 58 60 1 0 0 0 0 59 61 1 0 0 0 0 60 62 2 0 0 0 0 60 63 1 0 0 0 0 61 64 2 0 0 0 0 61 65 1 0 0 0 0 63 66 1 0 0 0 0 64 67 1 0 0 0 0 65 68 2 0 0 0 0 66 69 2 0 0 0 0 67 70 2 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 19 20 1 0 0 0 0 34 37 1 0 0 0 0 68 70 1 0 0 0 0 M END > CHEBI:204308 > Thalabetaospiramide B > 2 > (Z)-N-[(2S,3S)-5-[[(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-5-oxo-1-phenylpentan-2-yl]dec-3-enamide > C56H83N7O13 > 1062.316 > 1061.60489 > 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[C@H](O)[C@@H](NC(=O)C/C=C\CCCCCC)CC2=CC=CC=C2)C(C)C)CO)C(C)C)CC3=CC=C(O)C=C3)C)C(C)C > InChI=1S/C56H83N7O13/c1-9-10-11-12-13-14-18-21-46(68)58-41(28-37-19-16-15-17-20-37)44(66)30-48(70)62-51(35(4)5)54(73)59-42(32-64)45(67)31-49(71)61-50(34(2)3)53(72)57-39-24-27-47(69)60-52(36(6)7)55(74)63(8)43(56(75)76-33-39)29-38-22-25-40(65)26-23-38/h14-20,22-27,34-36,39,41-45,50-52,64-67H,9-13,21,28-33H2,1-8H3,(H,57,72)(H,58,68)(H,59,73)(H,60,69)(H,61,71)(H,62,70)/b18-14-,27-24?/t39-,41+,42+,43+,44+,45+,50+,51+,52+/m1/s1 > CRQZWNMPCIFJKX-GAHHVCHBSA-N $$$$