CDK 1028232200 37 41 0 0 0 0 0 0 0 0999 V2000 3.0686 -1.1425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 -0.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4492 0.2775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0367 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2296 0.8205 0.0000 C 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 0.7144 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7144 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 0.8250 0.0000 C 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 -0.7144 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4125 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.2375 0.0000 C 0 0 0 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 -0.7144 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -5.7750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8185 -6.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -7.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0552 -5.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9025 -6.9231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 -6.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -7.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8415 -7.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9409 -7.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 8 1 6 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 15 12 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 6 0 0 0 19 20 1 0 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 26 24 1 6 0 0 0 26 27 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 1 0 0 0 29 33 1 1 0 0 0 29 34 1 0 0 0 0 29 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 5 6 1 0 0 0 0 15 18 1 0 0 0 0 25 26 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 M END > CHEBI:197740 > Saponaceolide O > 2 > 4-[2-[(1S,3R)-3-[2-[(1S,3S,3'S,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]-2-oxoethyl]-2H-uran-5-one > C30H44O7 > 516.675 > 516.30870 > 0 > O=C1OCC=C1CC(=O)[C@H]2C(=C)CC[C@H](C2(C)C)CC[C@@H]3CO[C@]4(O[C@]5(O)C(C)(C)O[C@]4(CC5)C)CC3 > InChI=1S/C30H44O7/c1-19-7-9-22(26(2,3)24(19)23(31)17-21-12-16-34-25(21)32)10-8-20-11-13-30(35-18-20)28(6)14-15-29(33,37-30)27(4,5)36-28/h12,20,22,24,33H,1,7-11,13-18H2,2-6H3/t20-,22-,24+,28-,29-,30-/m0/s1 > RIYGWMAOYLEGET-OAKOWURQSA-N $$$$