Mrv0541 05061310512D 109118 0 0 0 0 999 V2000 13.2645 2.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6908 -2.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3204 2.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6908 -0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5988 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4066 4.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4238 0.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6908 2.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5894 6.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5474 4.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3025 1.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6908 2.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9944 4.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8981 8.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5500 3.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4053 -1.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9763 4.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2618 4.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2618 2.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 3.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8329 3.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9763 2.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8342 5.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4052 3.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8342 4.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1197 3.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4053 5.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4539 -1.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8355 2.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3631 1.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8355 2.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4053 -0.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2632 0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6921 4.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 0.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4053 1.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6908 4.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4053 4.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4539 -0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1210 1.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5474 2.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2619 3.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 2.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5487 0.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1684 0.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1210 0.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1684 0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4065 0.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 3.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 2.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4539 1.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6920 0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6921 3.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8342 0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 3.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 2.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9776 2.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8342 1.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2632 3.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 4.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1210 3.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1197 -0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6920 1.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3105 2.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5487 2.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2631 4.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6500 6.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8342 4.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1197 6.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5474 3.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8329 2.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6908 3.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9763 3.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1198 4.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1684 -1.6362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5499 1.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.7383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4053 0.8387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5487 -0.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8829 -0.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8354 0.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8828 1.2512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4064 -0.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4539 3.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5445 2.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4539 2.0762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9775 0.6324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 4.9638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3105 4.9637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1210 4.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8342 -0.8113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4625 6.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8342 3.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3679 7.6084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0811 0.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2631 1.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9776 4.5512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1197 2.0762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 0.0137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4065 2.0762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 2.0762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4066 2.9012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1197 0.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3105 3.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 1.2512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9776 2.0762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5487 2.9012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5487 4.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15 1 1 0 0 0 0 16 2 1 0 0 0 0 18 17 1 0 0 0 0 21 20 1 0 0 0 0 22 19 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 31 3 1 0 0 0 0 31 15 1 0 0 0 0 32 4 1 0 0 0 0 32 16 1 0 0 0 0 33 5 1 0 0 0 0 34 6 1 0 0 0 0 35 7 1 0 0 0 0 36 8 1 0 0 0 0 37 17 2 0 0 0 0 38 27 1 0 0 0 0 38 37 1 0 0 0 0 39 28 1 0 0 0 0 40 29 1 0 0 0 0 41 19 1 0 0 0 0 42 18 1 0 0 0 0 43 20 1 0 0 0 0 44 33 1 0 0 0 0 45 39 1 0 0 0 0 46 40 1 0 0 0 0 47 45 1 0 0 0 0 48 46 1 0 0 0 0 50 49 1 0 0 0 0 51 47 1 0 0 0 0 52 48 1 0 0 0 0 53 34 1 0 0 0 0 54 44 1 0 0 0 0 55 49 1 0 0 0 0 56 50 1 0 0 0 0 57 53 1 0 0 0 0 58 54 1 0 0 0 0 59 57 1 0 0 0 0 60 55 1 0 0 0 0 61 31 1 0 0 0 0 62 32 1 0 0 0 0 63 51 1 0 0 0 0 64 52 1 0 0 0 0 65 56 1 0 0 0 0 66 58 1 0 0 0 0 67 59 1 0 0 0 0 70 9 1 0 0 0 0 70 23 1 0 0 0 0 70 27 1 0 0 0 0 70 68 1 0 0 0 0 71 10 1 0 0 0 0 71 21 1 0 0 0 0 71 41 1 0 0 0 0 71 42 1 0 0 0 0 72 11 1 0 0 0 0 72 30 1 0 0 0 0 72 41 1 0 0 0 0 72 43 1 0 0 0 0 73 12 1 0 0 0 0 73 24 1 0 0 0 0 73 37 1 0 0 0 0 74 13 1 0 0 0 0 74 22 1 0 0 0 0 74 42 1 0 0 0 0 74 73 1 0 0 0 0 75 25 1 0 0 0 0 75 26 1 0 0 0 0 75 38 1 0 0 0 0 75 69 1 0 0 0 0 76 28 1 0 0 0 0 77 29 1 0 0 0 0 78 35 2 0 0 0 0 79 36 2 0 0 0 0 80 44 1 0 0 0 0 81 45 1 0 0 0 0 82 46 1 0 0 0 0 83 47 1 0 0 0 0 84 48 1 0 0 0 0 85 49 1 0 0 0 0 86 50 1 0 0 0 0 87 51 1 0 0 0 0 88 52 1 0 0 0 0 89 60 2 0 0 0 0 90 60 1 0 0 0 0 91 61 2 0 0 0 0 92 62 2 0 0 0 0 93 68 2 0 0 0 0 94 69 2 0 0 0 0 95 14 1 0 0 0 0 95 68 1 0 0 0 0 96 30 1 0 0 0 0 96 35 1 0 0 0 0 97 33 1 0 0 0 0 97 66 1 0 0 0 0 98 34 1 0 0 0 0 98 67 1 0 0 0 0 99 36 1 0 0 0 0 99 58 1 0 0 0 0 100 39 1 0 0 0 0 100 63 1 0 0 0 0 101 40 1 0 0 0 0 101 64 1 0 0 0 0 102 43 1 0 0 0 0 102 65 1 0 0 0 0 103 53 1 0 0 0 0 103 61 1 0 0 0 0 104 54 1 0 0 0 0 104 62 1 0 0 0 0 105 55 1 0 0 0 0 105 65 1 0 0 0 0 106 56 1 0 0 0 0 106 63 1 0 0 0 0 107 57 1 0 0 0 0 107 64 1 0 0 0 0 108 59 1 0 0 0 0 108 66 1 0 0 0 0 109 67 1 0 0 0 0 109 69 1 0 0 0 0 M END > CHEM032443 > chemdb > CCC(C)C(=O)OC1C(C)OC(OC(=O)C23CCC(C)(CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(COC(C)=O)C5CCC4(C)C2(C)CC3)C(=O)OC)C(OC2OC(C)C(O)C(OC(=O)C(C)CC)C2OC(C)=O)C1OC1OC(CO)C(O)C(O)C1O > InChI=1S/C75H116O34/c1-15-31(3)61(91)103-53-34(6)98-67(59(57(53)107-64-52(88)48(84)46(82)40(29-77)101-64)108-66-58(99-36(8)79)54(44(80)33(5)97-66)104-62(92)32(4)16-2)109-69(94)75-25-23-70(9,68(93)95-14)27-38(75)37-17-18-42-71(10)21-20-43(72(11,30-96-35(7)78)41(71)19-22-74(42,13)73(37,12)24-26-75)102-65-56(50(86)49(85)55(105-65)60(89)90)106-63-51(87)47(83)45(81)39(28-76)100-63/h17,31-34,38-59,63-67,76-77,80-88H,15-16,18-30H2,1-14H3,(H,89,90) > CRFMJTZRXVWVJF-UHFFFAOYSA-N > C75H116O34 > 1561.7031 > 1560.73480086 > 28 > 161.83030201887038 > 0 > 12 > 0 > 0 > 6-[(8a-{[(3-{[3-(acetyloxy)-5-hydroxy-6-methyl-4-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-6-methyl-5-[(2-methylbutanoyl)oxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4-[(acetyloxy)methyl]-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > 2.22 > 2.8550159489999984 > -3.64 > 1 > 10 > -1 > 11.911210066127687 > 3.3374975146527306 > -3.67862163799746 > 500.7000000000002 > 364.9606999999997 > 29 > 0 > 3.59e-01 g/l > 6-[(8a-{[(3-{[3-(acetyloxy)-5-hydroxy-6-methyl-4-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-6-methyl-5-[(2-methylbutanoyl)oxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4-[(acetyloxy)methyl]-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > 0 > Saponin S13 > 325966-86-7 $$$$