Mrv0541 05061310502D 66 73 0 0 0 0 999 V2000 -3.8407 -9.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2632 -0.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2026 -0.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4474 -2.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 -2.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9763 -5.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 -4.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5820 -2.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5895 -2.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 -2.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2684 -3.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4461 -3.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5895 -4.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7329 -3.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0184 -3.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0184 -1.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4474 -1.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2697 -5.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0843 -5.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1263 -9.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 -2.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0184 -2.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5552 -6.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1606 -4.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 -3.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4474 -2.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2684 -4.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 -9.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5552 -7.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 -9.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8407 -7.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1263 -3.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1262 -4.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 -8.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 -3.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1263 -7.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 -2.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 -8.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1263 -6.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 -4.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7329 -0.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7329 -2.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1606 -3.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4461 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 -3.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5895 -3.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2697 -4.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1980 -6.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1618 -2.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 -10.7328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2697 -7.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 -9.9078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8408 -8.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8407 -3.3078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8407 -4.9579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9828 -8.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 -2.0703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1263 -2.0703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1263 -8.6703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8408 -5.7828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 -4.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 -3.7204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 -7.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 -5.7828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 0 0 0 13 12 1 0 0 0 0 14 11 1 0 0 0 0 16 15 1 0 0 0 0 21 1 1 0 0 0 0 22 9 2 0 0 0 0 23 17 1 0 0 0 0 23 22 1 0 0 0 0 24 19 1 0 0 0 0 25 11 1 0 0 0 0 26 10 1 0 0 0 0 27 18 1 0 0 0 0 28 12 1 0 0 0 0 29 21 1 0 0 0 0 30 24 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 34 33 1 0 0 0 0 35 31 1 0 0 0 0 36 33 1 0 0 0 0 37 32 1 0 0 0 0 38 34 1 0 0 0 0 39 36 1 0 0 0 0 40 35 1 0 0 0 0 41 37 1 0 0 0 0 42 38 1 0 0 0 0 43 2 1 0 0 0 0 43 3 1 0 0 0 0 43 17 1 0 0 0 0 43 18 1 0 0 0 0 44 4 1 0 0 0 0 44 15 1 0 0 0 0 44 23 1 0 0 0 0 44 27 1 0 0 0 0 45 5 1 0 0 0 0 45 13 1 0 0 0 0 45 25 1 0 0 0 0 45 26 1 0 0 0 0 46 6 1 0 0 0 0 46 20 1 0 0 0 0 46 25 1 0 0 0 0 46 28 1 0 0 0 0 47 7 1 0 0 0 0 47 16 1 0 0 0 0 47 22 1 0 0 0 0 48 8 1 0 0 0 0 48 14 1 0 0 0 0 48 26 1 0 0 0 0 48 47 1 0 0 0 0 49 19 1 0 0 0 0 50 20 1 0 0 0 0 51 27 1 0 0 0 0 52 29 1 0 0 0 0 53 30 1 0 0 0 0 54 31 1 0 0 0 0 55 32 1 0 0 0 0 56 33 1 0 0 0 0 57 34 1 0 0 0 0 58 35 1 0 0 0 0 59 39 2 0 0 0 0 60 39 1 0 0 0 0 61 21 1 0 0 0 0 61 40 1 0 0 0 0 62 24 1 0 0 0 0 62 41 1 0 0 0 0 63 28 1 0 0 0 0 63 42 1 0 0 0 0 64 36 1 0 0 0 0 64 42 1 0 0 0 0 65 37 1 0 0 0 0 65 40 1 0 0 0 0 66 38 1 0 0 0 0 66 41 1 0 0 0 0 M END > CHEM028673 > chemdb > CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O > InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60) > PTDAHAWQAGSZDD-UHFFFAOYSA-N > C48H78O18 > 943.1221 > 942.518815692 > 18 > 102.40149044848921 > 0 > 11 > 0 > 0 > 5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylic acid > 2.17 > 0.9462361783333327 > -3.62 > 1 > 8 > -1 > 12.048865762032221 > 3.317895772495015 > -3.648674430892787 > 294.98 > 230.76110000000006 > 9 > 0 > 2.25e-01 g/l > 5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxane-2-carboxylic acid > 0 > Soyasaponin I > 51330-27-9 > Azukisaponin V $$$$