Mrv0541 02241223342D 98107 0 0 0 0 999 V2000 -0.1780 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6067 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3218 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 -0.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6067 2.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6067 1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3218 2.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0368 1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0368 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7504 0.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -0.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6651 0.0219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 4.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 3.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 2.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 3.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 2.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 2.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 1.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 2.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9656 2.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9656 2.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 2.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4949 5.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9656 4.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4348 5.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 4.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 4.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 3.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 2.9866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 1.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 2.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7418 2.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5640 2.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9753 2.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5640 3.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7418 3.6974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8003 2.9866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9753 1.5592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 1.5592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5640 0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7418 0.8456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 0.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7418 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5640 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9753 0.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 -1.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9753 -1.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8003 0.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2140 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0391 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8003 -1.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5640 -2.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9753 -2.7280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7418 -2.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0890 -2.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0890 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4654 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4654 1.7490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1804 2.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8955 1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8955 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1804 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1804 2.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8955 3.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4654 3.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6105 2.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6105 0.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1804 -0.3134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8955 -0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6105 -0.3134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3241 -0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3241 -1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6105 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8955 -1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0391 -1.9635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6105 -2.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1804 -1.9635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1804 -2.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8955 -3.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8955 -4.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1804 -4.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4654 -4.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4654 -3.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6105 -4.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3241 -4.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1804 -5.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7504 -4.4428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7504 -2.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 0.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0890 0.8456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 1.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 0.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 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 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 19 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 62 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 31 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 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 40 1 0 0 0 0 36 37 1 0 0 0 0 36 43 1 0 0 0 0 37 38 1 0 0 0 0 37 42 1 0 0 0 0 38 39 1 0 0 0 0 38 41 1 0 0 0 0 39 40 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 49 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 94 1 0 0 0 0 47 48 1 0 0 0 0 47 50 1 0 0 0 0 48 49 1 0 0 0 0 48 51 1 0 0 0 0 49 52 1 0 0 0 0 50 59 1 0 0 0 0 51 56 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 62 63 1 0 0 0 0 62 67 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 68 1 0 0 0 0 65 66 1 0 0 0 0 65 71 1 0 0 0 0 66 67 1 0 0 0 0 66 72 1 0 0 0 0 67 73 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 73 74 1 0 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 77 78 1 0 0 0 0 77 80 1 0 0 0 0 78 79 1 0 0 0 0 78 81 1 0 0 0 0 79 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 88 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 85 89 1 0 0 0 0 86 87 1 0 0 0 0 86 91 1 0 0 0 0 87 88 1 0 0 0 0 87 92 1 0 0 0 0 88 93 1 0 0 0 0 89 90 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 96 98 2 0 0 0 0 M END > CHEM025914 > chemdb > CC(=O)OCC1OC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OCC(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/C66H102O32/c1-26(69)85-24-35-47(88-27(2)70)51(89-28(3)71)52(90-29(4)72)60(92-35)94-46-33(74)23-86-56(45(46)81)98-54-53(82)61(5,6)20-31-30-12-13-37-63(8)16-15-38(64(9,25-68)36(63)14-17-66(37,11)65(30,10)19-18-62(31,54)7)93-59-50(43(79)42(78)48(95-59)55(83)84)97-58-49(39(75)32(73)22-87-58)96-57-44(80)41(77)40(76)34(21-67)91-57/h12,31-54,56-60,67-68,73-82H,13-25H2,1-11H3,(H,83,84) > RRJPKEFULKVHRF-UHFFFAOYSA-N > C66H102O32 > 1407.4969 > 1406.635421168 > 28 > 145.1094103270299 > 0 > 13 > 0 > 0 > 5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-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-dihydroxyoxane-2-carboxylic acid > 1.27 > -1.5361697013333377 > -3.62 > 1 > 10 > -1 > 11.90611276984746 > 3.3639410297863845 > -3.6786228428835246 > 477.5600000000002 > 323.01989999999995 > 22 > 0 > 3.36e-01 g/l > 5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-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-dihydroxyoxane-2-carboxylic acid > 0 > Soyasaponin A-d $$$$