15559719 CDK 1210211634 53 58 0 0 0 0 0 0 0 0999 V2000 4.8446 -1.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8821 0.8474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0107 -1.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4531 1.6724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7401 -0.1049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7621 2.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1675 2.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5818 -1.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3110 1.6724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0297 -3.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0254 2.9099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4531 -0.8026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7386 -0.3901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1675 -0.3901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6257 -1.6043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7386 0.4349 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7756 -0.9404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1675 0.4349 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4414 -1.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4531 0.8474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0011 0.8761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0011 -0.8311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2536 0.4521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4566 -1.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8821 0.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2536 -0.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5829 -0.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7188 1.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0218 1.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2536 2.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1951 -1.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9198 -0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8821 1.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 -2.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9102 -0.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5965 2.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3106 -2.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5965 2.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6009 -3.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3110 3.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8821 3.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6105 -4.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8817 -2.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0254 2.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3110 4.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7399 1.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4811 -2.2905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3459 0.0843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6477 0.0992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 1 0 0 0 1 15 1 0 0 0 0 18 2 1 6 0 0 0 2 37 1 0 0 0 0 22 3 1 6 0 0 0 3 38 1 0 0 0 0 20 4 1 1 0 0 0 5 36 1 0 0 0 0 5 39 1 0 0 0 0 6 31 2 0 0 0 0 7 37 2 0 0 0 0 8 38 2 0 0 0 0 9 40 1 0 0 0 0 9 48 1 0 0 0 0 10 41 1 0 0 0 0 11 48 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 13 24 1 1 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 6 0 0 0 15 19 1 0 0 0 0 15 51 1 6 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 52 1 6 0 0 0 17 19 1 0 0 0 0 17 27 1 6 0 0 0 18 20 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 1 0 0 0 21 30 1 0 0 0 0 22 26 1 0 0 0 0 23 26 1 0 0 0 0 23 28 1 0 0 0 0 23 53 1 6 0 0 0 27 35 1 0 0 0 0 27 36 2 0 0 0 0 28 31 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 35 39 2 0 0 0 0 37 40 1 0 0 0 0 38 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 43 46 1 0 0 0 0 43 47 1 0 0 0 0 44 49 1 0 0 0 0 48 50 1 0 0 0 0 M END > CHEBI:188279 > HEUDELOTTIN C > 2 > [(1S,2S,4R,6S,7R,8R,9R,10R,11S,16R,18R)-6-(uran-3-yl)-9-hydroxy-18-(2-hydroxy-3-methylbutanoyl)oxy-1,7,11,15,15-pentamethyl-14-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-8-yl] 2-acetyloxy-3-methylpentanoate > C39H54O11 > 698.850 > 698.36661 > 0 > O1[C@@]23[C@]4([C@]([C@@H](O)[C@H](OC(=O)C(OC(=O)C)C(CC)C)[C@]2([C@@H](C[C@@]13[H])C=5C=COC5)C)([C@@]6([C@@](C[C@H]4OC(=O)C(O)C(C)C)(C(C(=O)C=C6)(C)C)[H])C)[H])C > InChI=1S/C39H54O11/c1-11-20(4)30(47-21(5)40)34(45)49-32-29(43)31-36(8)14-12-25(41)35(6,7)24(36)17-26(48-33(44)28(42)19(2)3)38(31,10)39-27(50-39)16-23(37(32,39)9)22-13-15-46-18-22/h12-15,18-20,23-24,26-32,42-43H,11,16-17H2,1-10H3/t20?,23-,24-,26+,27+,28?,29+,30?,31+,32-,36-,37+,38+,39+/m0/s1 > BYWKXGOBXNXUER-CBGLDROUSA-N $$$$