Mrv0541 05061311442D 68 71 0 0 0 0 999 V2000 9.5901 1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9849 4.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4151 3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1599 6.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 5 2 0 0 0 0 8 6 2 0 0 0 0 21 5 1 0 0 0 0 21 9 1 0 0 0 0 21 11 2 0 0 0 0 22 6 1 0 0 0 0 22 10 1 0 0 0 0 22 12 2 0 0 0 0 23 9 1 0 0 0 0 23 17 1 0 0 0 0 24 10 1 0 0 0 0 24 18 1 0 0 0 0 24 23 1 0 0 0 0 25 7 1 0 0 0 0 26 8 1 0 0 0 0 27 11 1 0 0 0 0 27 25 2 0 0 0 0 28 12 1 0 0 0 0 28 26 2 0 0 0 0 29 19 1 0 0 0 0 30 20 1 0 0 0 0 31 13 1 0 0 0 0 32 14 1 0 0 0 0 33 15 1 0 0 0 0 34 16 1 0 0 0 0 35 29 1 0 0 0 0 36 30 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 39 37 1 0 0 0 0 40 38 1 0 0 0 0 41 39 1 0 0 0 0 42 40 1 0 0 0 0 43 1 1 0 0 0 0 43 13 1 0 0 0 0 43 15 1 0 0 0 0 44 2 1 0 0 0 0 44 14 1 0 0 0 0 44 16 1 0 0 0 0 45 25 1 0 0 0 0 46 26 1 0 0 0 0 47 31 2 0 0 0 0 48 31 1 0 0 0 0 49 32 2 0 0 0 0 50 32 1 0 0 0 0 51 33 2 0 0 0 0 52 34 2 0 0 0 0 53 35 1 0 0 0 0 54 36 1 0 0 0 0 55 37 1 0 0 0 0 56 38 1 0 0 0 0 57 39 1 0 0 0 0 58 40 1 0 0 0 0 59 43 1 0 0 0 0 60 44 1 0 0 0 0 61 3 1 0 0 0 0 61 27 1 0 0 0 0 62 4 1 0 0 0 0 62 28 1 0 0 0 0 63 19 1 0 0 0 0 63 33 1 0 0 0 0 64 20 1 0 0 0 0 64 34 1 0 0 0 0 65 17 1 0 0 0 0 65 41 1 0 0 0 0 66 18 1 0 0 0 0 66 42 1 0 0 0 0 67 29 1 0 0 0 0 67 41 1 0 0 0 0 68 30 1 0 0 0 0 68 42 1 0 0 0 0 M END > CHEM033507 > chemdb > COC1=C(O)C=CC(CC(COC2OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C2O)C(COC2OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1 > InChI=1S/C44H62O24/c1-43(59,13-31(47)48)15-33(51)63-19-29-35(53)37(55)39(57)41(67-29)65-17-23(9-21-5-7-25(45)27(11-21)61-3)24(10-22-6-8-26(46)28(12-22)62-4)18-66-42-40(58)38(56)36(54)30(68-42)20-64-34(52)16-44(2,60)14-32(49)50/h5-8,11-12,23-24,29-30,35-42,45-46,53-60H,9-10,13-20H2,1-4H3,(H,47,48)(H,49,50) > CGAGPGOQPRKZLJ-UHFFFAOYSA-N > C44H62O24 > 974.9487 > 974.363102912 > 22 > 94.86607813300955 > 0 > 12 > 0 > 0 > 5-[(6-{4-[(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid > 0.00 > -1.3763504413333318 > -3.20 > 1 > 4 > -2 > 4.0541927393085615 > 3.452133018355793 > -3.6786310565908344 > 384.88000000000017 > 225.4046000000002 > 27 > 0 > 6.21e-01 g/l > 5-[(6-{4-[(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid > 0 > (8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside] $$$$