CDK 9/10/12,15:49 56 60 0 0 0 0 0 0 0 0999 V2000 9.2333 -8.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6458 -7.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2833 -7.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0542 -8.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8333 -7.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8750 -8.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2875 -8.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0792 -7.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4833 -7.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9708 -9.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4125 -8.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8750 -6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7500 -9.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0542 -6.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5125 -7.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6125 -8.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4958 -6.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8750 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6792 -6.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3000 -6.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3167 -9.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3125 -10.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7458 -10.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5833 -10.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7167 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3875 -10.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1250 -6.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8708 -6.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0375 -10.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2125 -8.2958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1000 -6.6833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7620 -7.9593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0901 -7.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3395 -7.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1686 -6.6593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5719 -9.2522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9469 -10.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7257 -11.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3692 -9.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9254 -11.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7041 -12.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2821 -12.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0844 -12.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3020 -11.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8586 -8.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1430 -9.2483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2708 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6442 -6.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5500 -8.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3721 -8.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1988 -9.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8403 -9.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6616 -8.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0136 -8.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5382 -7.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7184 -7.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28 18 1 0 0 0 0 29 22 1 0 0 0 0 4 30 1 1 0 0 0 5 31 1 6 0 0 0 19 17 1 0 0 0 0 13 4 1 0 0 0 0 6 3 1 0 0 0 0 3 8 1 6 0 0 0 6 11 1 6 0 0 0 15 32 1 1 0 0 0 2 5 1 0 0 0 0 32 33 1 0 0 0 0 3 12 1 0 0 0 0 33 34 1 0 0 0 0 4 2 1 0 0 0 0 33 35 2 0 0 0 0 5 1 1 0 0 0 0 7 36 1 1 0 0 0 6 4 1 0 0 0 0 23 37 1 0 0 0 0 7 1 1 0 0 0 0 37 38 1 0 0 0 0 2 9 1 6 0 0 0 37 39 2 0 0 0 0 10 7 1 0 0 0 0 38 40 2 0 0 0 0 12 14 1 0 0 0 0 40 41 1 0 0 0 0 13 10 1 0 0 0 0 41 42 2 0 0 0 0 14 2 1 0 0 0 0 42 43 1 0 0 0 0 15 1 1 0 0 0 0 43 44 2 0 0 0 0 44 38 1 0 0 0 0 1 16 1 1 0 0 0 36 45 1 0 0 0 0 17 5 1 0 0 0 0 45 46 2 0 0 0 0 3 18 1 0 0 0 0 45 47 1 0 0 0 0 19 15 1 0 0 0 0 14 48 1 6 0 0 0 12 20 1 6 0 0 0 8 49 1 0 0 0 0 13 21 1 6 0 0 0 49 50 1 0 0 0 0 22 21 1 0 0 0 0 49 51 2 0 0 0 0 10 23 1 1 0 0 0 50 52 2 0 0 0 0 24 22 2 0 0 0 0 52 53 1 0 0 0 0 25 18 2 0 0 0 0 53 54 2 0 0 0 0 26 10 1 0 0 0 0 54 55 1 0 0 0 0 19 27 1 1 0 0 0 55 56 2 0 0 0 0 56 50 1 0 0 0 0 M END > CHEBI:67747 > Trigohownin F, (rel)- > A natural product found in Trigonostemon howii. > 2 > C40H48O14 > 752.80070 > 752.30441 > 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@@H](O)[C@@](OC(=O)c3ccccc3)([C@@H](O)[C@@H](C)[C@]21O)C(C)=C > InChI=1S/C40H48O14/c1-20(2)40(54-35(47)27-17-13-10-14-18-27)30(44)22(4)38(48)28-19-21(3)32(50-23(5)41)39(28,49)36(52-25(7)43)37(8,33(51-24(6)42)29(38)31(40)45)53-34(46)26-15-11-9-12-16-26/h9-18,21-22,28-33,36,44-45,48-49H,1,19H2,2-8H3/t21-,22+,28-,29+,30-,31+,32-,33-,36+,37+,38-,39+,40-/m0/s1 > JJQHYPWLPPEWIU-NUZYPNBBSA-N > 21520897 $$$$