CDK 9/10/12,15:49 59 65 0 0 0 0 0 0 0 0999 V2000 3.9834 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -0.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9880 -0.5127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7834 -1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6351 0.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1779 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9721 -0.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 0.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1488 -1.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9378 0.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 0.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4982 0.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5781 1.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4985 -0.6799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2467 1.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2789 0.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 -1.5047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 1.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7439 1.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1841 1.0364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5884 -1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7904 -0.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8995 0.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6805 0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 1.3570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 -1.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -1.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3411 -0.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0797 -2.0807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5741 -2.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 -1.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 -2.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 -2.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -3.1644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6073 -2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 -2.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 -3.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 -3.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2385 -3.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7514 -2.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2428 -3.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9318 -2.9318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5209 -0.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1259 -1.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9084 -2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 -0.6416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9009 -3.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 -4.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -4.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5434 -3.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1333 -3.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -1.3958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7001 -0.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9788 1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -0.7708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1663 -1.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9531 -1.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5579 -1.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 21 1 0 0 0 0 21 29 1 6 0 0 0 10 11 1 0 0 0 0 4 30 1 0 0 0 0 6 12 1 0 0 0 0 4 31 1 1 0 0 0 8 13 1 0 0 0 0 31 32 1 0 0 0 0 6 14 1 1 0 0 0 32 33 1 0 0 0 0 15 13 1 0 0 0 0 32 34 2 0 0 0 0 12 16 1 1 0 0 0 33 35 2 0 0 0 0 9 17 1 1 0 0 0 35 36 1 0 0 0 0 11 18 1 6 0 0 0 36 37 2 0 0 0 0 15 19 1 1 0 0 0 37 38 1 0 0 0 0 8 20 1 6 0 0 0 38 39 2 0 0 0 0 39 33 1 0 0 0 0 11 5 1 0 0 0 0 29 40 1 0 0 0 0 7 5 1 0 0 0 0 40 41 1 0 0 0 0 12 15 1 0 0 0 0 40 42 2 0 0 0 0 4 9 1 0 0 0 0 10 43 1 6 0 0 0 21 4 1 0 0 0 0 22 44 1 0 0 0 0 2 3 1 6 0 0 0 44 45 1 0 0 0 0 43 45 1 0 0 0 0 2 22 1 0 0 0 0 5 46 1 6 0 0 0 46 45 1 0 0 0 0 45 47 1 0 0 0 0 2 1 1 0 0 0 0 47 48 2 0 0 0 0 16 23 1 0 0 0 0 48 49 1 0 0 0 0 8 6 1 0 0 0 0 49 50 2 0 0 0 0 23 24 1 0 0 0 0 50 51 1 0 0 0 0 22 7 1 0 0 0 0 51 52 2 0 0 0 0 52 47 1 0 0 0 0 23 25 2 0 0 0 0 7 53 1 1 0 0 0 5 8 1 0 0 0 0 1 54 1 0 0 0 0 17 26 1 0 0 0 0 1 55 2 0 0 0 0 2 10 1 0 0 0 0 22 56 1 1 0 0 0 26 27 1 0 0 0 0 3 57 1 0 0 0 0 9 6 1 0 0 0 0 57 58 1 0 0 0 0 26 28 2 0 0 0 0 57 59 2 0 0 0 0 M END > CHEBI:67752 > Trigoxyphin E > A natural product found in Trigonostemon howii. > 2 > C42H48O14 > 776.82210 > 776.30441 > 0 > [H][C@@]12C[C@H](C)[C@H](OC(C)=O)[C@@]1(O)[C@H](OC(C)=O)[C@](C)(OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@@]1([H])[C@@]3([H])OC4(O[C@@H]([C@@H](C)[C@]21O4)[C@@]3(OC(C)=O)C(C)=C)c1ccccc1 > InChI=1S/C42H48O14/c1-21(2)40(52-27(8)46)33-23(4)41-30-20-22(3)32(49-24(5)43)39(30,48)37(51-26(7)45)38(9,55-36(47)28-16-12-10-13-17-28)34(50-25(6)44)31(41)35(40)54-42(53-33,56-41)29-18-14-11-15-19-29/h10-19,22-23,30-35,37,48H,1,20H2,2-9H3/t22-,23+,30+,31-,32-,33-,34-,35+,37+,38+,39+,40-,41-,42?/m0/s1 > BTNJSRCXHFOKQC-JJOSKYTHSA-N > 21520897 $$$$