Mrv1572004251621042D 112120 0 0 1 0 999 V2000 -0.7441 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1566 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9557 -0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8742 -1.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3627 1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1197 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1566 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2684 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5059 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6809 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8684 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5565 -3.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8684 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2812 1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7441 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9690 -3.2504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4559 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4559 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6809 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4434 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9684 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9184 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1278 -2.7835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6309 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8684 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4559 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7315 -2.5360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6309 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9809 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3934 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1559 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2184 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9809 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7309 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3184 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7434 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9809 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2184 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6309 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1559 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2684 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5059 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0309 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2059 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5559 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6934 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4244 2.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9829 -4.0753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8684 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0546 2.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0992 -3.6080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2184 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6934 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8684 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5054 -2.8218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2184 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8947 -2.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1559 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9184 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3934 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4559 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6309 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2184 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7434 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3934 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3934 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9816 1.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6079 -3.7724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0434 -2.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2809 -0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0934 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5815 2.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3309 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4255 -3.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3809 -3.9461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2809 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9582 -2.8235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0434 1.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8059 -1.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8059 -0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3309 -1.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5039 -2.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5684 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5684 -3.8743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8059 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0434 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5684 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 0 0 0 0 12 11 1 0 0 0 0 15 14 1 0 0 0 0 16 13 1 0 0 0 0 24 2 1 0 0 0 0 24 10 2 0 0 0 0 25 3 1 0 0 0 0 26 11 2 0 0 0 0 27 17 1 0 0 0 0 27 26 1 0 0 0 0 28 20 1 0 0 0 0 29 21 1 0 0 0 0 30 19 1 1 0 0 0 31 13 1 0 0 0 0 32 12 1 0 0 0 0 33 18 1 0 0 0 0 34 14 1 0 0 0 0 35 28 1 0 0 0 0 36 29 1 0 0 0 0 37 30 1 0 0 0 0 38 37 1 0 0 0 0 39 35 1 0 0 0 0 40 38 1 0 0 0 0 42 41 1 0 0 0 0 43 41 1 0 0 0 0 44 36 1 0 0 0 0 45 42 1 0 0 0 0 47 46 1 0 0 0 0 43 48 1 1 0 0 0 49 24 1 0 0 0 0 50 39 1 0 0 0 0 51 40 1 0 0 0 0 52 44 1 0 0 0 0 53 45 1 0 0 0 0 54 4 1 0 0 0 0 54 5 1 0 0 0 0 54 17 1 0 0 0 0 54 47 1 0 0 0 0 55 6 1 1 0 0 0 55 15 1 0 0 0 0 55 31 1 0 0 0 0 55 32 1 0 0 0 0 56 7 1 1 0 0 0 56 22 1 6 0 0 0 56 31 1 0 0 0 0 56 34 1 0 0 0 0 57 8 1 1 0 0 0 57 16 1 0 0 0 0 57 32 1 0 0 0 0 58 9 1 6 0 0 0 58 18 1 0 0 0 0 58 26 1 0 0 0 0 58 57 1 0 0 0 0 59 23 1 1 0 0 0 59 27 1 0 0 0 0 59 33 1 0 0 0 0 59 46 1 0 0 0 0 60 19 1 0 0 0 0 61 22 1 0 0 0 0 62 25 2 0 0 0 0 28 63 1 6 0 0 0 29 64 1 1 0 0 0 33 65 1 6 0 0 0 35 66 1 6 0 0 0 36 67 1 6 0 0 0 37 68 1 1 0 0 0 38 69 1 6 0 0 0 39 70 1 6 0 0 0 40 71 1 6 0 0 0 41 72 1 6 0 0 0 46 73 1 1 0 0 0 74 48 2 0 0 0 0 75 48 1 0 0 0 0 76 49 2 0 0 0 0 77 20 1 0 0 0 0 77 50 1 0 0 0 0 78 21 1 0 0 0 0 78 52 1 0 0 0 0 79 23 1 0 0 0 0 79 25 1 0 0 0 0 80 30 1 0 0 0 0 80 51 1 0 0 0 0 34 81 1 1 0 0 0 81 53 1 0 0 0 0 42 82 1 1 0 0 0 52 82 1 6 0 0 0 83 43 1 0 0 0 0 83 53 1 0 0 0 0 84 44 1 0 0 0 0 50 84 1 1 0 0 0 45 85 1 6 0 0 0 51 85 1 1 0 0 0 47 86 1 1 0 0 0 86 49 1 0 0 0 0 87 10 1 0 0 0 0 27 88 1 1 0 0 0 28 89 1 1 0 0 0 29 90 1 1 0 0 0 30 91 1 6 0 0 0 31 92 1 6 0 0 0 32 93 1 6 0 0 0 33 94 1 1 0 0 0 34 95 1 6 0 0 0 35 96 1 1 0 0 0 36 97 1 1 0 0 0 37 98 1 6 0 0 0 38 99 1 6 0 0 0 39100 1 6 0 0 0 40101 1 1 0 0 0 41102 1 1 0 0 0 42103 1 6 0 0 0 43104 1 6 0 0 0 105 44 1 0 0 0 0 45106 1 1 0 0 0 46107 1 1 0 0 0 47108 1 6 0 0 0 50109 1 6 0 0 0 51110 1 6 0 0 0 52111 1 1 0 0 0 112 53 1 0 0 0 0 M END > CHEM024057 > chemdb > [H]\C(C)=C(/C)C(=O)O[C@@]1([H])[C@]([H])(O)[C@]2(COC(C)=O)[C@]([H])(O)C[C@]3(C)C(=CC[C@]4([H])[C@@]5(C)CC[C@]([H])(OC6([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O[C@]7([H])OC[C@]([H])(O)[C@]([H])(O)C7([H])O[C@]7([H])OC[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]6([H])O[C@]6([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]6([H])O)[C@@](C)(CO)[C@]5([H])CC[C@@]34C)[C@]2([H])CC1(C)C > InChI=1S/C59H92O27/c1-10-24(2)49(76)86-47-46(73)59(23-79-25(3)62)27(17-54(47,4)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)65)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(64)21-78-52)84-50-39(70)35(66)28(63)20-77-50/h10-11,27-47,50-53,60-61,63-73H,12-23H2,1-9H3,(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 > PRFTXYNGTPDAAH-CBFNXCICSA-N > C59H92O27 > 1233.358 > 1232.582597702 > 25 > 178 > 126.79678680131079 > 0 > 14 > 0 > 0 > (2S,3S,4S,5R)-6-{[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-8,9-dihydroxy-4-(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-{[(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 > 0.77 > -1.387355275666665 > -2.92 > 1 > 9 > -1 > 11.91194261261772 > 3.268381760151575 > -3.672687979278791 > 426.7300000000002 > 290.2720999999999 > 17 > 0 > 1.47e+00 g/l > (2S,3S,4S,5R)-6-{[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-8,9-dihydroxy-4-(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-{[(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 A2 > 878049-11-7 $$$$