Mrv0541 02241212272D 89 97 0 0 0 0 999 V2000 -5.1857 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9002 1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9002 0.7071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1857 0.2946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4712 0.7071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4712 1.5322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7568 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7568 0.2946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0423 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0423 1.5322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0423 3.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7568 2.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3279 1.9447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3279 2.7697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6134 3.1822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6134 1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 2.7697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8989 4.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6134 4.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1845 3.1822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1845 4.0072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5300 2.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 3.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 2.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 3.5947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6134 2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3279 3.5947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3279 1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0423 2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7568 -0.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4712 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6147 1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9002 2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4712 2.3572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7581 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0436 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3291 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3291 1.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0436 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6147 0.2946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 5.6572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2445 4.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 4.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6735 4.8322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6734 5.6572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9590 6.0697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5300 4.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3879 6.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3879 4.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1024 4.8322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3879 3.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4804 7.0801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2773 7.2936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8607 6.7103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6471 5.9134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8503 5.6999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2669 6.2832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5300 6.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 4.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2305 5.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6576 6.9238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4908 8.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2877 8.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3879 6.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1024 7.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1024 8.1322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3879 8.5447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6734 8.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6734 7.3072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9590 6.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3879 9.3697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8168 8.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7215 9.2592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5465 9.2592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9590 9.9737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5465 10.6881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7215 10.6881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3090 9.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 11.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 11.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 9.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 8.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6847 -0.9148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4726 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0066 -1.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1816 -1.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7691 -1.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7691 -0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 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 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 7 10 1 0 0 0 0 12 7 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 15 18 1 0 0 0 0 20 15 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 21 22 1 0 0 0 0 22 48 1 6 0 0 0 21 23 1 1 0 0 0 23 24 2 0 0 0 0 21 25 1 6 0 0 0 18 26 1 1 0 0 0 15 27 1 6 0 0 0 14 28 1 1 0 0 0 13 29 1 6 0 0 0 10 30 1 1 0 0 0 8 31 1 1 0 0 0 5 32 1 6 0 0 0 4 89 1 1 0 0 0 3 41 1 6 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 6 35 1 6 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 37 40 1 0 0 0 0 38 41 1 0 0 0 0 42 43 1 0 0 0 0 42 47 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 43 48 1 0 0 0 0 42 59 1 6 0 0 0 47 71 1 1 0 0 0 46 49 1 6 0 0 0 45 50 1 1 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 53 54 1 0 0 0 0 53 58 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 1 0 0 0 57 60 1 6 0 0 0 56 61 1 1 0 0 0 55 62 1 1 0 0 0 54 63 1 1 0 0 0 63 64 1 0 0 0 0 65 66 1 0 0 0 0 65 70 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 73 1 1 0 0 0 68 69 1 0 0 0 0 68 72 1 1 0 0 0 69 70 1 0 0 0 0 69 83 1 0 0 0 0 70 71 1 1 0 0 0 74 75 1 0 0 0 0 74 79 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 76 82 1 1 0 0 0 77 78 1 0 0 0 0 77 81 1 6 0 0 0 78 79 1 0 0 0 0 78 80 1 1 0 0 0 75 83 1 6 0 0 0 32 84 1 0 0 0 0 36 85 1 0 0 0 0 86 87 2 0 0 0 0 87 88 1 0 0 0 0 87 89 1 0 0 0 0 M END > CHEM024066 > chemdb > OC[C@H]1O[C@@H](O[C@H]2C(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C\C)[C@H](OC(=O)C)[C@]6(CO)[C@H](O)C[C@@]54C)[C@]3(C)C=O)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)C2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O > 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+/t27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44?,45+,46-,47-,50-,51-,52-,53?,55-,56-,57+,58+,59-/m0/s1 > WWVKOCDDDWJQLC-RMEQBRQBSA-N > C59H90O27 > 1231.3297 > 1230.566947674 > 25 > 126.57522564150186 > 0 > 13 > 0 > 0 > (2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-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-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-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 > 423.5700000000001 > 289.2892 > 17 > 0 > 1.12e+00 g/l > (2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > 0 > Theasaponin E7 > 876315-06-9 $$$$