Marvin 10031308522D 52 57 0 0 0 0 999 V2000 24.3000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0120 0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7240 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.7205 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4293 -1.4882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.1461 -1.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1496 -0.2561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4363 0.1618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.0120 -1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3000 -1.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.0183 -2.3018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.2708 -1.9958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.5912 -1.4854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.8833 -1.8953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.8820 -2.7173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.5949 -3.1278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.3091 -2.7162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.2875 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3010 -3.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5951 -3.9528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1689 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0000 -0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4543 -1.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7399 -1.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4542 -2.7200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7401 -0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3190 -3.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4247 -2.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2667 -1.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8582 -1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4398 0.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1086 1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8559 2.2513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0309 2.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7738 1.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7167 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8807 -4.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8809 -5.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1661 -3.9531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1665 -5.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1666 -6.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5954 -5.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1368 -2.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1321 -3.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8536 -2.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7354 -2.7098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7407 -3.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4578 -3.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0289 -3.9518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4631 -4.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2792 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7125 -0.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23 24 1 0 0 0 0 10 13 1 0 0 0 0 23 25 2 0 0 0 0 17 11 1 0 0 0 0 24 26 1 0 0 0 0 12 13 1 0 0 0 0 17 27 1 6 0 0 0 9 4 2 0 0 0 0 5 28 1 6 0 0 0 3 2 1 0 0 0 0 12 29 1 6 0 0 0 3 4 1 0 0 0 0 6 30 2 0 0 0 0 31 32 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 31 1 0 0 0 0 8 31 1 6 0 0 0 14 15 1 0 0 0 0 3 36 1 6 0 0 0 15 16 1 0 0 0 0 20 37 1 0 0 0 0 16 17 1 0 0 0 0 37 38 1 0 0 0 0 6 7 1 0 0 0 0 37 39 2 0 0 0 0 15 18 1 0 0 0 0 38 40 2 0 0 0 0 18 12 1 0 0 0 0 40 41 1 0 0 0 0 7 8 1 0 0 0 0 38 42 1 0 0 0 0 15 19 1 1 0 0 0 28 43 1 0 0 0 0 9 10 1 0 0 0 0 43 44 2 0 0 0 0 16 20 1 1 0 0 0 43 45 1 0 0 0 0 11 46 1 6 0 0 0 14 21 1 6 0 0 0 46 47 1 0 0 0 0 1 10 1 0 0 0 0 47 48 1 0 0 0 0 13 22 1 6 0 0 0 47 49 2 0 0 0 0 1 2 1 0 0 0 0 48 50 1 0 0 0 0 21 23 1 0 0 0 0 48 51 1 0 0 0 0 9 11 1 0 0 0 0 10 52 1 6 0 0 0 M END > CHEBI:68362 > 15-acetyltrichagmalin C > A limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. > 3 > (1R,4R,5S,6S,6aR,8S,9S,9aS,9bS,11aR,12S)-4-(acetyloxy)-1-(furan-3-yl)-6,6a-dihydroxy-9-(2-methoxy-2-oxoethyl)-8,9a,11a-trimethyl-5-[(2-methylpropanoyl)oxy]-3-oxo-1,3,4,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-6,8-methanoindeno[5,4-f]isochromen-12-yl (2E)-2-methylbut-2-enoate > C38H48O13 > 712.77990 > 712.30949 > 0 > COC(=O)C[C@H]1[C@]2(C)C[C@@]3(O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](OC(C)=O)C4=C1[C@H](OC(=O)C(C)C)[C@@]3(O)[C@H]2OC(=O)C(\C)=C\C)c1ccoc1 > InChI=1S/C38H48O13/c1-10-19(4)31(42)51-33-35(7)17-37(44)36(8,23(35)15-24(40)46-9)22-11-13-34(6)26(25(22)29(38(33,37)45)50-30(41)18(2)3)27(48-20(5)39)32(43)49-28(34)21-12-14-47-16-21/h10,12,14,16,18,22-23,27-29,33,44-45H,11,13,15,17H2,1-9H3/b19-10+/t22-,23-,27+,28-,29-,33-,34+,35-,36+,37+,38+/m0/s1 > MQEIFZMRSSTDSK-IPBKTXPRSA-N > 21299044 > 21268637 $$$$