CDK 1028232202 41 45 0 0 0 0 0 0 0 0999 V2000 -3.5724 5.7751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 5.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.5376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1435 5.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0691 4.2023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6171 4.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 5.3626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5095 4.5127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9962 3.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2822 2.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4632 2.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 5.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2228 3.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.7126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 3.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4290 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6050 1.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0451 0.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 -0.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6283 0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -1.1426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5913 0.2775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1788 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 1 0 0 0 3 7 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 1 0 0 0 9 14 1 0 0 0 0 9 15 1 6 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 18 16 1 0 0 0 0 18 19 1 6 0 0 0 19 20 1 0 0 0 0 21 20 1 6 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 24 22 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 6 0 0 0 29 24 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 1 0 0 0 29 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 2 3 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 37 39 2 0 0 0 0 37 40 1 0 0 0 0 38 41 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 17 18 1 0 0 0 0 27 28 1 0 0 0 0 40 41 1 0 0 0 0 M END > CHEBI:199294 > Saponaceolide M > 2 > [(1S)-1-[(1S,3R)-3-[2-[(1R,3S,3'S,4S)-1-hydroxy-4,6,6-trimethyl-7-oxospiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]-2-(2-oxooxolan-3-ylidene)ethyl] acetate > C32H46O9 > 574.711 > 574.31418 > 0 > O=C1[C@@]2(O[C@]3(OC[C@@H](CC[C@H]4C([C@H](C(=C)CC4)[C@@H](OC(=O)C)C=C5C(=O)OCC5)(C)C)CC3)[C@@](C1)(C)OC2(C)C)O > InChI=1S/C32H46O9/c1-19-8-10-23(28(3,4)26(19)24(39-20(2)33)16-22-13-15-37-27(22)35)11-9-21-12-14-31(38-18-21)30(7)17-25(34)32(36,41-31)29(5,6)40-30/h16,21,23-24,26,36H,1,8-15,17-18H2,2-7H3/t21-,23-,24-,26+,30-,31-,32-/m0/s1 > CGNKJJBWOWSOJZ-OPNMGSMRSA-N $$$$