Mrv0541 02241210012D 89 97 0 0 0 0 999 V2000 -1.1163 -0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5447 -0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7290 -1.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5447 1.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5447 0.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 0.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9732 0.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9732 -0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6881 -0.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4016 -0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4016 0.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1165 0.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8314 0.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5449 0.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7889 -1.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6014 -1.2173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1165 -3.2026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8314 -2.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5449 -3.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5449 -4.0274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4016 2.1591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1165 1.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8314 2.1591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5449 -0.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8314 -0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1165 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1165 -1.5528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8314 -1.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5449 -1.5528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2598 -1.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2598 -2.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9733 -3.2026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 2.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 2.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4014 1.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 2.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 1.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 0.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 0.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4014 0.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4014 0.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 0.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 0.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 1.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 1.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5576 4.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 3.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 4.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4554 3.3950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 2.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 2.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4554 1.7466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9733 -1.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6896 -1.9653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4727 1.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8851 1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7087 1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 1.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7087 2.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8851 2.4285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4727 0.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 0.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9447 1.7178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9171 0.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1330 -0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9303 -0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5132 -0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2974 0.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4973 0.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -1.3053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1448 -1.7301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3106 -0.5615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8789 1.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4665 1.7466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7252 -1.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3127 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3127 -0.5904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5634 -2.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7777 -3.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7659 -2.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8922 0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6896 -0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6764 0.8187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8789 2.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4665 3.1751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7038 2.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 23 24 2 0 0 0 0 24 25 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 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 35 49 1 0 0 0 0 36 37 1 0 0 0 0 36 46 1 0 0 0 0 37 38 2 0 0 0 0 37 43 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 43 1 0 0 0 0 41 55 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 46 53 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 52 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 58 1 0 0 0 0 56 57 1 0 0 0 0 58 59 1 0 0 0 0 58 63 1 0 0 0 0 59 60 1 0 0 0 0 59 64 1 0 0 0 0 60 61 1 0 0 0 0 60 65 1 0 0 0 0 61 62 1 0 0 0 0 61 66 1 0 0 0 0 62 63 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 67 72 1 0 0 0 0 68 69 1 0 0 0 0 68 73 1 0 0 0 0 69 70 1 0 0 0 0 69 74 1 0 0 0 0 70 71 1 0 0 0 0 70 75 1 0 0 0 0 71 72 1 0 0 0 0 71 76 1 0 0 0 0 73 78 1 0 0 0 0 74 81 1 0 0 0 0 75 84 1 0 0 0 0 76 77 1 0 0 0 0 77 87 1 0 0 0 0 78 79 1 0 0 0 0 78 80 2 0 0 0 0 81 82 2 0 0 0 0 81 83 1 0 0 0 0 84 85 1 0 0 0 0 84 86 2 0 0 0 0 87 88 2 0 0 0 0 87 89 1 0 0 0 0 M END > CHEM032804 > chemdb > CC(=O)OCC1OC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(O)=O)C(C)(CO)C7CCC6(C)C5(C)CCC34C)C2O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O > InChI=1S/C61H94O28/c1-25(64)78-23-33-44(80-26(2)65)47(81-27(3)66)48(82-28(4)67)55(84-33)86-43-31(68)22-79-52(42(43)74)89-50-49(75)56(5,6)20-30-29-12-13-35-58(8)16-15-36(59(9,24-63)34(58)14-17-61(35,11)60(29,10)19-18-57(30,50)7)85-54-46(40(72)39(71)45(87-54)51(76)77)88-53-41(73)38(70)37(69)32(21-62)83-53/h12,30-50,52-55,62-63,68-75H,13-24H2,1-11H3,(H,76,77) > DOSMRIGRPILHCA-UHFFFAOYSA-N > C61H94O28 > 1275.3823 > 1274.593162424 > 24 > 133.32774752177733 > 0 > 11 > 0 > 0 > 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > 1.80 > -0.3956689976666685 > -3.87 > 1 > 9 > -1 > 11.911616277813886 > 3.363941029802078 > -3.6483775957536775 > 418.64000000000004 > 296.56910000000005 > 20 > 0 > 1.71e-01 g/l > 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > 0 > Acetylsoyasaponin A2 > 117230-32-7 $$$$