Mrv1533004151517572D 86 94 0 0 0 0 999 V2000 -3.4105 -3.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -3.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -3.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -5.9664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -6.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -3.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4657 -1.5736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 -3.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 -3.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0270 -2.3941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 -1.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0270 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 -0.2507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4495 -1.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0370 -0.4982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5420 -1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7170 -1.4321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0370 -1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9873 -0.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0370 -0.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 -0.9651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 -0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 -0.2507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 -3.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0270 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 -3.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2645 -3.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2645 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0270 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 -5.9664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 -5.9664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -1.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -0.9651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9337 -6.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8522 -5.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9955 -6.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6882 -6.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 -2.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 -3.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -6.6809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -7.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -8.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -7.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 4 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 35 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 44 51 1 0 0 0 0 51 52 1 0 0 0 0 33 53 1 0 0 0 0 28 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 57 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 55 64 1 0 0 0 0 64 65 1 0 0 0 0 30 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 26 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 71 72 2 0 0 0 0 69 73 1 0 0 0 0 22 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 16 76 1 0 0 0 0 21 76 1 0 0 0 0 76 77 1 0 0 0 0 18 78 1 0 0 0 0 11 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 8 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 14 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 84 86 1 0 0 0 0 M END > CHEM024063 > chemdb > CC=C(C)C(=O)OC1C(O)C2(CO)C(CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2CC1(C)C)OC(C)=O > InChI=1S/C59H90O27/c1-10-24(2)49(76)86-47-46(73)59(23-62)27(17-54(47,4)5)26-11-12-32-55(6)15-14-33(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-34(59)79-25(3)63)81-53-45(85-51-40(71)38(69)37(68)30(19-60)80-51)42(41(72)43(83-53)48(74)75)82-52-44(36(67)29(65)21-78-52)84-50-39(70)35(66)28(64)20-77-50/h10-11,22,27-47,50-53,60,62,64-73H,12-21,23H2,1-9H3,(H,74,75) > SPWIJRUMNWQXEH-UHFFFAOYSA-N > C59H90O27 > 1231.342 > 1230.566947638 > 25 > 176 > 128.1316565170539 > 0 > 13 > 0 > 0 > 6-{[8-(acetyloxy)-4-formyl-9-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(2-methylbut-2-enoyl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > 0.87 > -1.0735077723333313 > -3.03 > 1 > 9 > -1 > 11.911942612220512 > 3.228676464918274 > -3.672687979278791 > 423.57000000000005 > 289.2892000000001 > 17 > 0 > 1.14e+00 g/l > 6-{[8-(acetyloxy)-4-formyl-9-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(2-methylbut-2-enoyl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > 0 > Theasaponin E4 > 876315-03-6 $$$$