Mrv0541 02241209462D 86 94 0 0 0 0 999 V2000 2.8571 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8571 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 -1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4284 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4284 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4284 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8571 1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5721 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 -2.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 -1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 -2.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 -1.8891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5721 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5721 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7155 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4698 3.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0006 2.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5313 3.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4291 2.6810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7155 2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7155 1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0006 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5281 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4291 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4291 3.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1440 3.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7155 3.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8590 3.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8590 2.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1440 4.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1440 1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1440 2.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8590 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1435 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8584 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8584 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1435 -1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1435 -2.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5719 -1.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5719 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1435 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 1.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8584 1.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 -2.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 -3.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -3.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -2.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2869 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2869 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0019 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7154 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7154 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0019 -1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0019 -2.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4304 -1.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4304 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7154 -2.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4304 -2.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1440 -2.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1440 -3.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4304 -3.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7154 -3.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0019 -3.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4304 -4.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8590 -3.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 -2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1435 -3.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -4.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 -3.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4284 -2.6810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2696 -0.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 22 1 0 0 0 0 1 86 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 32 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 35 42 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 37 39 2 0 0 0 0 37 41 1 0 0 0 0 39 40 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 45 46 1 0 0 0 0 45 50 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 54 1 0 0 0 0 48 49 1 0 0 0 0 48 53 1 0 0 0 0 49 50 1 0 0 0 0 49 52 1 0 0 0 0 50 51 1 0 0 0 0 51 57 1 0 0 0 0 52 63 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 57 58 1 0 0 0 0 57 62 1 0 0 0 0 58 59 1 0 0 0 0 58 82 1 0 0 0 0 59 60 1 0 0 0 0 59 83 1 0 0 0 0 60 61 1 0 0 0 0 60 84 1 0 0 0 0 61 62 1 0 0 0 0 61 81 1 0 0 0 0 63 64 1 0 0 0 0 63 68 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 71 1 0 0 0 0 67 68 1 0 0 0 0 67 70 1 0 0 0 0 68 69 1 0 0 0 0 69 72 1 0 0 0 0 72 73 1 0 0 0 0 72 77 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 75 80 1 0 0 0 0 76 77 1 0 0 0 0 76 79 1 0 0 0 0 77 78 1 0 0 0 0 81 85 1 0 0 0 0 M END > CHEM027625 > chemdb > C\C=C(\C)C(=O)OC1C(OC(C)=O)C2(CO)C(O)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 > InChI=1S/C59H90O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-51-40(72)38(70)37(69)30(19-60)80-51)42(41(73)43(83-53)48(74)75)82-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50/h10-11,22,27-47,50-53,60,62,64-73H,12-21,23H2,1-9H3,(H,74,75)/b24-10- > WWVKOCDDDWJQLC-VROXFSQNSA-N > C59H90O27 > 1231.3297 > 1230.566947674 > 25 > 127.12325349663878 > 0 > 13 > 0 > 0 > 6-{[9-(acetyloxy)-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-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 > 0.86 > -1.0735077723333313 > -3.04 > 1 > 9 > -1 > 11.911942612220512 > 3.228676464918274 > -3.672687979278791 > 423.57000000000005 > 289.28919999999994 > 17 > 0 > 1.12e+00 g/l > 6-{[9-(acetyloxy)-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-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 E1 > 220114-28-3 $$$$