Ketcher 09282310452D 1 1.00000 0.00000 0 47 51 0 1 0 999 V2000 24.4039 -9.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4089 -8.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5393 -8.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5491 -6.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5491 -7.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4133 -6.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2776 -6.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2790 -7.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1418 -8.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0041 -7.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0029 -6.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1393 -6.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1408 -5.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9445 -4.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3289 -4.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6338 -3.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6364 -3.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9435 -2.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1358 -2.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3246 -2.6939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6822 -8.1912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8150 -7.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9480 -8.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8147 -6.6883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0856 -7.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2186 -8.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9483 -9.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2737 -8.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5872 -9.4148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8750 -10.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1938 -11.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1418 -9.1876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0038 -9.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0037 -10.6860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8710 -9.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8492 -10.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8698 -6.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9982 -5.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6302 -3.6458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.6367 -3.6458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4089 -7.1804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2737 -5.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6826 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5491 -4.6868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6826 -5.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8163 -4.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4133 -5.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 16 1 0 0 0 2 1 1 0 0 0 5 21 1 1 0 0 4 6 1 0 0 0 21 22 1 0 0 0 7 12 1 0 0 0 22 23 1 0 0 0 8 9 1 0 0 0 22 24 2 0 0 0 9 10 1 0 0 0 23 25 1 0 0 0 10 11 1 0 0 0 25 26 1 0 0 0 11 12 1 0 0 0 23 27 1 0 0 0 13 14 1 0 0 0 8 28 1 6 0 0 5 2 1 0 0 0 28 29 1 0 0 0 2 8 1 0 0 0 29 30 1 0 0 0 7 6 1 0 0 0 30 31 2 0 0 0 14 17 1 0 0 0 9 32 1 6 0 0 16 15 1 0 0 0 32 33 1 0 0 0 15 13 1 0 0 0 33 34 2 0 0 0 12 13 1 0 0 0 33 35 1 0 0 0 16 17 1 0 0 0 30 36 1 0 0 0 7 8 1 0 0 0 11 37 1 6 0 0 2 3 1 6 0 0 12 38 1 6 0 0 4 5 1 0 0 0 16 39 1 1 0 0 1 3 1 0 0 0 17 40 1 1 0 0 7 41 1 1 0 0 17 18 1 0 0 0 13 42 1 6 0 0 4 43 1 6 0 0 43 45 1 0 0 0 44 45 2 0 0 0 45 46 1 0 0 0 6 47 1 1 0 0 M END > CHEBI:197378 > areptin A > A diterpenoid isolated from the aerial parts of Ajuga reptans. > 3 > (11S,13R,16S)-2alpha,6alpha,19-triacetoxy-3beta-(2-methylbutyryloxy)-4alpha, 18:11, 16:15, 16-triepoxy-neo-clerodan-1beta-ol > (1R,2S,3R,4S,4aR,5S,6R,8S,8aR)-3,8-bis(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S,3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-4-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylbutanoate > C31H46O12 > 610.697 > 610.29893 > 0 > [H][C@]12CCO[C@@]1([H])O[C@@]([H])(C2)[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@]1([H])[C@H](O)[C@@H](OC(C)=O)[C@H](OC(=O)C(C)CC)[C@]21CO1 > InChI=1S/C31H46O12/c1-8-15(2)27(36)43-26-24(41-19(6)34)23(35)25-29(7,21-12-20-9-10-37-28(20)42-21)16(3)11-22(40-18(5)33)30(25,13-38-17(4)32)31(26)14-39-31/h15-16,20-26,28,35H,8-14H2,1-7H3/t15?,16-,20-,21+,22+,23-,24-,25-,26+,28+,29-,30-,31-/m1/s1 > MMLPTCVXPCYZCP-HHERFIPJSA-N > 220997-80-8 > C00040876 > 36904246 $$$$