Mrv0541 05061309102D 88 96 0 0 0 0 999 V2000 16.0517 2.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6228 3.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9083 -0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2346 2.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2952 2.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1925 0.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0083 -2.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6310 0.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3360 -1.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3372 1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6215 0.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9070 0.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9070 -1.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7636 -0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4781 -0.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6215 -1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0504 1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0504 -0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6202 2.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7623 -2.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0478 -1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 -2.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4793 0.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6228 2.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1938 -1.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3360 0.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0504 0.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0478 -0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4768 -3.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1926 -1.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9070 -0.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7649 -0.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7636 -1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7623 -0.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1912 2.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4768 -3.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4768 1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 -4.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4768 0.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 -3.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 -0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 -1.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6202 -0.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4768 -0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6202 -1.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4794 0.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4794 1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7970 0.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9083 1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1912 0.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 -3.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4768 -1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3346 -1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7649 2.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1925 -0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4781 -1.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6215 -0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3360 -0.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7649 0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6202 3.0469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0479 -3.1407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2299 -3.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1939 -1.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -0.2532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9237 -1.0068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7623 0.5718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1912 3.0469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7623 -4.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7623 2.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1912 -5.2031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 1.0705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6202 -4.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6880 0.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1938 0.5719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 1.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6293 0.8960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9083 0.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7623 -1.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4794 -0.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 0.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1912 -2.7281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0491 -1.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 -1.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3347 -0.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1912 -0.2531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6202 -2.7281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1938 2.2219 0.0000 O 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 21 1 0 0 0 0 29 19 1 0 0 0 0 30 20 1 0 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 36 1 0 0 0 0 39 37 1 0 0 0 0 40 38 1 0 0 0 0 41 39 1 0 0 0 0 43 42 1 0 0 0 0 44 42 1 0 0 0 0 45 35 1 0 0 0 0 46 43 1 0 0 0 0 48 47 1 0 0 0 0 49 44 1 0 0 0 0 50 24 1 0 0 0 0 51 40 1 0 0 0 0 52 41 1 0 0 0 0 53 45 1 0 0 0 0 54 46 1 0 0 0 0 55 4 1 0 0 0 0 55 5 1 0 0 0 0 55 17 1 0 0 0 0 55 48 1 0 0 0 0 56 6 1 0 0 0 0 56 15 1 0 0 0 0 56 31 1 0 0 0 0 56 32 1 0 0 0 0 57 7 1 0 0 0 0 57 22 1 0 0 0 0 57 31 1 0 0 0 0 57 34 1 0 0 0 0 58 8 1 0 0 0 0 58 16 1 0 0 0 0 58 32 1 0 0 0 0 59 9 1 0 0 0 0 59 18 1 0 0 0 0 59 26 1 0 0 0 0 59 58 1 0 0 0 0 60 23 1 0 0 0 0 60 27 1 0 0 0 0 60 33 1 0 0 0 0 60 47 1 0 0 0 0 61 19 1 0 0 0 0 62 20 1 0 0 0 0 63 22 2 0 0 0 0 64 25 2 0 0 0 0 65 28 1 0 0 0 0 66 33 1 0 0 0 0 67 35 1 0 0 0 0 68 36 1 0 0 0 0 69 37 1 0 0 0 0 70 38 1 0 0 0 0 71 39 1 0 0 0 0 72 40 1 0 0 0 0 73 41 1 0 0 0 0 74 42 1 0 0 0 0 75 47 1 0 0 0 0 76 49 2 0 0 0 0 77 49 1 0 0 0 0 78 50 2 0 0 0 0 79 21 1 0 0 0 0 79 53 1 0 0 0 0 80 23 1 0 0 0 0 80 25 1 0 0 0 0 81 29 1 0 0 0 0 81 51 1 0 0 0 0 82 30 1 0 0 0 0 82 52 1 0 0 0 0 83 34 1 0 0 0 0 83 54 1 0 0 0 0 84 43 1 0 0 0 0 84 53 1 0 0 0 0 85 44 1 0 0 0 0 85 54 1 0 0 0 0 86 45 1 0 0 0 0 86 51 1 0 0 0 0 87 46 1 0 0 0 0 87 52 1 0 0 0 0 88 48 1 0 0 0 0 88 50 1 0 0 0 0 M END > CHEM030199 > chemdb > C\C=C(/C)C(=O)OC1C(O)C2(COC(C)=O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2CC1(C)C > InChI=1S/C60H92O28/c1-10-24(2)50(78)88-48-47(75)60(23-80-25(3)64)27(17-55(48,4)5)26-11-12-32-56(6)15-14-34(57(7,22-63)31(56)13-16-58(32,8)59(26,9)18-33(60)66)83-54-46(87-52-41(73)39(71)37(69)30(20-62)82-52)43(42(74)44(85-54)49(76)77)84-53-45(35(67)28(65)21-79-53)86-51-40(72)38(70)36(68)29(19-61)81-51/h10-11,22,27-48,51-54,61-62,65-75H,12-21,23H2,1-9H3,(H,76,77)/b24-10+ > WTISBQNOTSKOOZ-YSURURNPSA-N > C60H92O28 > 1261.3557 > 1260.57751236 > 26 > 132.02259895827774 > 0 > 14 > 0 > 0 > 6-({8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-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-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > 0.65 > -1.7038427143333292 > -2.86 > 1 > 9 > -1 > 11.910327998948492 > 3.2286764649149196 > -3.6786228428834624 > 443.8000000000002 > 295.25169999999986 > 18 > 0 > 1.74e+00 g/l > 6-({8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-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-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 > Assamsaponin I > 316157-18-3 $$$$