Marvin 03151312022D 41 46 0 0 0 0 999 V2000 23.7930 2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2222 1.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2222 2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5076 2.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5076 1.1165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.7930 1.5262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.0848 1.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5139 0.2951 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.7995 -0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0853 0.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0948 -1.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8073 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3806 -0.9447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.3772 -0.1221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.5939 0.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1141 -0.5404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.5994 -1.2020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.3859 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2887 -0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6330 -2.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7536 -1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9065 -1.9454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.3686 -2.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0205 -0.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5441 -2.5502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2632 -1.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0542 -1.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2412 -2.0430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1174 -2.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0075 -1.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6944 0.1798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3713 0.7067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5929 -1.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5269 -1.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2327 -0.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0738 1.9402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2189 0.7025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5076 3.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9403 2.7660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7038 -3.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9466 -3.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16 19 1 0 0 0 0 9 10 2 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 21 22 1 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 9 12 1 0 0 0 0 23 25 1 0 0 0 0 10 14 1 0 0 0 0 24 26 2 0 0 0 0 13 11 1 0 0 0 0 25 27 1 0 0 0 0 26 27 1 0 0 0 0 11 12 1 0 0 0 0 27 28 2 0 0 0 0 13 14 1 0 0 0 0 22 29 1 6 0 0 0 1 6 1 0 0 0 0 17 30 1 1 0 0 0 1 4 2 0 0 0 0 16 31 1 6 0 0 0 5 2 1 0 0 0 0 14 32 1 6 0 0 0 14 15 1 0 0 0 0 13 33 1 6 0 0 0 15 16 1 0 0 0 0 12 34 2 0 0 0 0 17 13 1 0 0 0 0 8 35 1 1 0 0 0 5 8 1 0 0 0 0 6 36 1 6 0 0 0 6 7 1 0 0 0 0 5 37 1 6 0 0 0 16 17 1 0 0 0 0 4 38 1 0 0 0 0 7 10 1 0 0 0 0 3 39 2 0 0 0 0 17 18 1 0 0 0 0 23 40 1 0 0 0 0 9 8 1 0 0 0 0 23 41 1 0 0 0 0 M END > CHEBI:66129 > kadlongilactone B > A hexacyclic triterpenoid isolated from the leaves and stems of Kadsura longipedunculata and has been found to exhibit cytotoxicity aganist human tumour cells. > 3 > (4aR,5S,7aR,7bS,9aR,15aS,16aR,17aS)-15a-hydroxy-2,5,7a,10,10-pentamethyl-4a,5,7,7a,7b,8,9,9a,10,15a,16,16a,17,17a-tetradecahydro-3H-oxepino[4'',3'':4',5']cyclohepta[1',2':1,2]indeno[4,5-g]chromene-3,6,12-trione > C30H36O6 > 492.60320 > 492.25119 > 0 > [H][C@@]12CC3=C([C@H](C)[C@]1([H])OC(=O)C(C)=C2)C(=O)C[C@]1(C)[C@@]3([H])C[C@]2(O)C=C3C=CC(=O)OC(C)(C)[C@]3([H])CC[C@@]12[H] > InChI=1S/C30H36O6/c1-15-10-18-11-19-21-13-30(34)12-17-6-9-24(32)36-28(3,4)20(17)7-8-23(30)29(21,5)14-22(31)25(19)16(2)26(18)35-27(15)33/h6,9-10,12,16,18,20-21,23,26,34H,7-8,11,13-14H2,1-5H3/t16-,18+,20+,21-,23-,26-,29+,30+/m0/s1 > REUCSCMILGJJCP-SCPJPNRMSA-N > 10222094 > 16235962 $$$$