CDK 9/10/12,15:49 47 54 0 0 0 0 0 0 0 0999 V2000 -1.2452 -3.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1536 -1.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 -1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1082 -0.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6914 -2.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5404 -2.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8204 -1.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4373 -3.5108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2989 -1.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0698 -3.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 -1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6705 -0.4123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8246 -1.0787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8204 -0.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6747 -1.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5325 -0.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8204 0.5664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 -2.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9777 -1.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0958 0.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6357 -1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 -1.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9568 -3.3067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2489 0.5664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 1.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 -4.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4738 -3.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1374 0.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8356 -3.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2489 -0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8954 0.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4270 -1.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 -0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3946 -1.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2447 2.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8163 2.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2026 -0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8163 3.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2489 3.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6274 -1.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5325 3.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5196 -1.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1124 -2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 -2.9319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2957 -2.2072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 4 11 1 0 0 0 0 5 1 1 0 0 0 0 6 10 1 0 0 0 0 7 5 1 0 0 0 0 8 1 1 0 0 0 0 9 6 1 0 0 0 0 10 1 1 0 0 0 0 11 7 1 0 0 0 0 12 4 1 0 0 0 0 3 13 1 6 0 0 0 14 16 1 0 0 0 0 15 11 1 0 0 0 0 16 3 1 0 0 0 0 14 17 1 6 0 0 0 18 6 1 0 0 0 0 19 9 1 0 0 0 0 20 17 1 0 0 0 0 4 21 1 1 0 0 0 22 18 1 0 0 0 0 23 2 1 0 0 0 0 6 24 1 1 0 0 0 25 20 2 0 0 0 0 26 20 1 0 0 0 0 1 27 1 1 0 0 0 10 28 1 1 0 0 0 29 21 2 0 0 0 0 18 30 1 1 0 0 0 16 31 1 6 0 0 0 32 21 1 0 0 0 0 22 33 1 1 0 0 0 34 23 1 0 0 0 0 35 23 2 0 0 0 0 36 26 1 0 0 0 0 37 26 2 0 0 0 0 38 35 1 0 0 0 0 39 34 2 0 0 0 0 40 37 1 0 0 0 0 41 36 2 0 0 0 0 42 39 1 0 0 0 0 43 41 1 0 0 0 0 9 44 1 6 0 0 0 7 45 1 1 0 0 0 5 46 1 1 0 0 0 11 47 1 1 0 0 0 8 5 1 0 0 0 0 9 3 1 0 0 0 0 2 15 1 0 0 0 0 22 19 1 0 0 0 0 14 4 1 0 0 0 0 12 2 1 0 0 0 0 42 38 2 0 0 0 0 43 40 2 0 0 0 0 M END > CHEBI:67779 > Trigonosin A > A natural product found in Trigonostemon thyrsoideum. > 2 > (1R,2R,4S,5S,6R,7S,8R,10S,11S,12R,16S,17S,18R)-5,6,7-Trihydroxy-16-isopropenyl-4,8,18-trimethyl-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.0[1,11].0[2,6].0[8,10].0[12,16]]nonadec-17-yl benzoate > C34H38O9 > 590.66010 > 590.25158 > 0 > [H][C@@]12O[C@]1(C)[C@@H](O)[C@]1(O)[C@@H](O)[C@@H](C)C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1 > InChI=1S/C34H38O9/c1-17(2)32-25(39-28(36)20-12-8-6-9-13-20)19(4)33-22-16-18(3)24(35)31(22,38)29(37)30(5)26(40-30)23(33)27(32)41-34(42-32,43-33)21-14-10-7-11-15-21/h6-15,18-19,22-27,29,35,37-38H,1,16H2,2-5H3/t18-,19+,22+,23-,24-,25-,26-,27+,29+,30-,31+,32-,33-,34?/m0/s1 > VOVLVSQLMDTVFG-IHORLDMESA-N > 21192108 $$$$