Mrv1572004251621052D 109117 0 0 1 0 999 V2000 -1.9816 1.8414 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 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 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 2.5559 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 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 -0.7441 2.5559 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 9 1 1 0 0 0 0 11 10 1 0 0 0 0 14 13 1 0 0 0 0 15 12 1 0 0 0 0 23 2 1 0 0 0 0 23 9 2 0 0 0 0 24 10 2 0 0 0 0 25 16 1 0 0 0 0 25 24 1 0 0 0 0 26 19 1 0 0 0 0 27 20 1 0 0 0 0 28 18 1 1 0 0 0 29 12 1 0 0 0 0 30 11 1 0 0 0 0 31 17 1 0 0 0 0 32 13 1 0 0 0 0 33 26 1 0 0 0 0 34 27 1 0 0 0 0 35 28 1 0 0 0 0 36 35 1 0 0 0 0 37 33 1 0 0 0 0 38 36 1 0 0 0 0 40 39 1 0 0 0 0 41 39 1 0 0 0 0 42 34 1 0 0 0 0 43 40 1 0 0 0 0 45 44 1 0 0 0 0 41 46 1 1 0 0 0 47 23 1 0 0 0 0 48 37 1 0 0 0 0 49 38 1 0 0 0 0 50 42 1 0 0 0 0 51 43 1 0 0 0 0 52 3 1 0 0 0 0 52 4 1 0 0 0 0 52 16 1 0 0 0 0 52 45 1 0 0 0 0 53 5 1 1 0 0 0 53 14 1 0 0 0 0 53 29 1 0 0 0 0 53 30 1 0 0 0 0 54 6 1 1 0 0 0 54 21 1 6 0 0 0 54 29 1 0 0 0 0 54 32 1 0 0 0 0 55 7 1 1 0 0 0 55 15 1 0 0 0 0 55 30 1 0 0 0 0 56 8 1 6 0 0 0 56 17 1 0 0 0 0 56 24 1 0 0 0 0 56 55 1 0 0 0 0 57 22 1 1 0 0 0 57 25 1 0 0 0 0 57 31 1 0 0 0 0 57 44 1 0 0 0 0 58 18 1 0 0 0 0 59 21 2 0 0 0 0 60 22 1 0 0 0 0 26 61 1 6 0 0 0 27 62 1 1 0 0 0 31 63 1 6 0 0 0 33 64 1 6 0 0 0 34 65 1 6 0 0 0 35 66 1 1 0 0 0 36 67 1 6 0 0 0 37 68 1 6 0 0 0 38 69 1 6 0 0 0 39 70 1 6 0 0 0 44 71 1 1 0 0 0 72 46 2 0 0 0 0 73 46 1 0 0 0 0 74 47 2 0 0 0 0 75 19 1 0 0 0 0 75 48 1 0 0 0 0 76 20 1 0 0 0 0 76 50 1 0 0 0 0 77 28 1 0 0 0 0 77 49 1 0 0 0 0 32 78 1 1 0 0 0 78 51 1 0 0 0 0 40 79 1 1 0 0 0 50 79 1 6 0 0 0 80 41 1 0 0 0 0 80 51 1 0 0 0 0 81 42 1 0 0 0 0 48 81 1 1 0 0 0 43 82 1 6 0 0 0 49 82 1 1 0 0 0 45 83 1 1 0 0 0 83 47 1 0 0 0 0 84 9 1 0 0 0 0 25 85 1 1 0 0 0 26 86 1 1 0 0 0 27 87 1 1 0 0 0 28 88 1 6 0 0 0 29 89 1 6 0 0 0 30 90 1 6 0 0 0 31 91 1 1 0 0 0 32 92 1 6 0 0 0 33 93 1 1 0 0 0 34 94 1 1 0 0 0 35 95 1 6 0 0 0 36 96 1 6 0 0 0 37 97 1 6 0 0 0 38 98 1 1 0 0 0 39 99 1 1 0 0 0 40100 1 6 0 0 0 41101 1 6 0 0 0 102 42 1 0 0 0 0 43103 1 1 0 0 0 44104 1 1 0 0 0 45105 1 6 0 0 0 48106 1 6 0 0 0 49107 1 6 0 0 0 50108 1 1 0 0 0 109 51 1 0 0 0 0 M END > CHEM024065 > chemdb > [H]\C(C)=C(\C)C(=O)O[C@@]1([H])[C@]([H])(O)[C@]2(CO)[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)(C=O)[C@]5([H])CC[C@@]34C)[C@]2([H])CC1(C)C > InChI=1S/C57H88O26/c1-9-23(2)47(74)83-45-44(71)57(22-60)25(16-52(45,3)4)24-10-11-30-53(5)14-13-32(54(6,21-59)29(53)12-15-55(30,7)56(24,8)17-31(57)63)78-51-43(82-49-38(69)36(67)35(66)28(18-58)77-49)40(39(70)41(80-51)46(72)73)79-50-42(34(65)27(62)20-76-50)81-48-37(68)33(64)26(61)19-75-48/h9-10,21,25-45,48-51,58,60-71H,11-20,22H2,1-8H3,(H,72,73)/b23-9+/t25-,26+,27-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37?,38+,39-,40-,41-,42?,43+,44-,45-,48-,49-,50-,51?,53-,54-,55+,56+,57-/m0/s1 > PTIBDPREVRRDQY-XUBJYWAMSA-N > C57H88O26 > 1189.305 > 1188.556382954 > 25 > 171 > 121.89973622250183 > 0 > 14 > 0 > 0 > (2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-4-formyl-8,9-dihydroxy-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 > 0.59 > -1.5146331826666648 > -2.78 > 1 > 9 > -1 > 11.911942612220512 > 3.228676464918274 > -3.672687979278791 > 417.50000000000017 > 280.13770000000005 > 15 > 0 > 1.98e+00 g/l > (2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-4-formyl-8,9-dihydroxy-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 E6 > 876315-05-8 $$$$