Mrv1652304282201212D 40 44 0 0 1 0 999 V2000 3.3258 0.0332 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8343 0.6958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0147 0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4389 1.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6866 -0.1556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1782 -0.8182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9977 -0.7238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8408 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7234 -0.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1837 -0.1178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6013 -1.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6999 -1.4904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9128 -1.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 -0.4183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0681 0.3903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9626 -2.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4844 -2.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9759 -3.6073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 -3.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7497 -2.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 -1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1623 1.4527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7295 2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4942 2.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 3.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7299 3.9017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1246 2.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3599 1.6444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8001 1.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 1.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 0.4081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5374 1.8330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2852 1.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7638 3.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 2.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0572 1.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2831 -0.2433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1945 -0.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1155 -0.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0425 -1.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 6 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 1 0 0 0 5 15 1 1 0 0 0 12 16 1 6 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 6 21 1 6 0 0 0 2 22 1 1 0 0 0 22 23 1 6 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 22 28 1 0 0 0 0 28 29 1 1 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 27 34 1 0 0 0 0 27 35 1 0 0 0 0 22 36 1 1 0 0 0 1 37 1 6 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 M END > NP0052214 > NP-MRD > COC(=O)C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@@H](C[C@H]3O[C@@]23C1=C)C1=COC=C1 > InChI=1S/C31H38O9/c1-16-25(29(6)11-9-22(34)28(4,5)21(29)14-24(35)36-8)26(38-17(2)32)27(39-18(3)33)30(7)20(19-10-12-37-15-19)13-23-31(16,30)40-23/h9-12,15,20-21,23,25-27H,1,13-14H2,2-8H3/t20-,21-,23+,25+,26-,27-,29-,30+,31+/m0/s1 > RRBQYKQIAKFGIS-AMVRVENBSA-N > C31H38O9 > 554.636 > 554.251582804 > 5 > 78 > 56.81783442422726 > 1 > 0 > 0 > 0 > methyl 2-[(1R,2S)-2-[(R,1bR,2R,3S,4R,5aS,5bR)-2,3-bis(acetyloxy)--(furan-3-yl)-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-4-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate > 4.26 > 3.4241599436666683 > -4.55 > 1 > 5 > 0 > -2.8574138430403346 > 121.63999999999999 > 142.3571 > 9 > 0 > 1.55e-02 g/l > methyl [(1R,2S)-2-[(R,1bR,2R,3S,4R,5aS,5bR)-2,3-bis(acetyloxy)--(furan-3-yl)-1b-methyl-5-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate > 0 > NP0052214 > Toonacilin $$$$