Mrv0541 05061309262D 122134 0 0 0 0 999 V2000 -5.4453 0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3909 1.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4152 -1.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5586 -2.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0876 2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9849 0.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8007 -2.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4189 0.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 -0.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4139 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 -1.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 -0.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2705 -0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4139 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2718 1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2718 1.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8428 1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8428 -0.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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1.1233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2718 -0.5268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5586 4.4232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7308 -0.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8441 1.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7007 -0.5268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8441 -0.9393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4152 4.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5586 -0.5268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3019 -3.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1585 -1.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2731 3.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0163 -1.7643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8442 4.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8729 -0.5268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8441 0.7107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 -2.5892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4152 1.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9862 0.7107 0.0000 O 0 0 0 0 0 0 0 0 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 18 17 1 0 0 0 0 26 1 1 0 0 0 0 27 2 1 0 0 0 0 28 3 1 0 0 0 0 29 4 1 0 0 0 0 30 11 2 0 0 0 0 31 19 1 0 0 0 0 31 30 1 0 0 0 0 32 24 1 0 0 0 0 33 21 1 0 0 0 0 34 22 1 0 0 0 0 35 23 1 0 0 0 0 36 13 1 0 0 0 0 37 12 1 0 0 0 0 38 20 1 0 0 0 0 39 14 1 0 0 0 0 40 26 1 0 0 0 0 41 32 1 0 0 0 0 42 33 1 0 0 0 0 43 34 1 0 0 0 0 44 35 1 0 0 0 0 45 40 1 0 0 0 0 46 42 1 0 0 0 0 47 43 1 0 0 0 0 48 44 1 0 0 0 0 49 41 1 0 0 0 0 50 45 1 0 0 0 0 51 46 1 0 0 0 0 52 47 1 0 0 0 0 53 48 1 0 0 0 0 56 27 1 0 0 0 0 57 28 1 0 0 0 0 58 54 1 0 0 0 0 59 55 1 0 0 0 0 59 56 1 0 0 0 0 60 54 1 0 0 0 0 61 57 1 0 0 0 0 62 58 1 0 0 0 0 63 61 1 0 0 0 0 64 60 1 0 0 0 0 65 49 1 0 0 0 0 66 50 1 0 0 0 0 67 51 1 0 0 0 0 68 52 1 0 0 0 0 69 53 1 0 0 0 0 70 55 1 0 0 0 0 71 63 1 0 0 0 0 72 62 1 0 0 0 0 74 5 1 0 0 0 0 74 6 1 0 0 0 0 74 17 1 0 0 0 0 74 19 1 0 0 0 0 75 7 1 0 0 0 0 75 15 1 0 0 0 0 75 36 1 0 0 0 0 75 37 1 0 0 0 0 76 8 1 0 0 0 0 76 25 1 0 0 0 0 76 36 1 0 0 0 0 76 39 1 0 0 0 0 77 9 1 0 0 0 0 77 16 1 0 0 0 0 77 37 1 0 0 0 0 78 10 1 0 0 0 0 78 20 1 0 0 0 0 78 30 1 0 0 0 0 78 77 1 0 0 0 0 79 18 1 0 0 0 0 79 31 1 0 0 0 0 79 38 1 0 0 0 0 79 73 1 0 0 0 0 80 21 1 0 0 0 0 81 22 1 0 0 0 0 82 23 1 0 0 0 0 83 25 2 0 0 0 0 84 29 2 0 0 0 0 85 32 1 0 0 0 0 86 38 1 0 0 0 0 87 40 1 0 0 0 0 88 41 1 0 0 0 0 89 42 1 0 0 0 0 90 43 1 0 0 0 0 91 44 1 0 0 0 0 92 45 1 0 0 0 0 93 46 1 0 0 0 0 94 47 1 0 0 0 0 95 48 1 0 0 0 0 96 49 1 0 0 0 0 97 50 1 0 0 0 0 98 51 1 0 0 0 0 99 52 1 0 0 0 0 100 53 1 0 0 0 0 101 54 1 0 0 0 0 102 55 1 0 0 0 0 103 64 2 0 0 0 0 104 64 1 0 0 0 0 105 73 2 0 0 0 0 106 24 1 0 0 0 0 106 65 1 0 0 0 0 107 26 1 0 0 0 0 107 66 1 0 0 0 0 108 27 1 0 0 0 0 108 70 1 0 0 0 0 109 28 1 0 0 0 0 109 71 1 0 0 0 0 110 29 1 0 0 0 0 110 57 1 0 0 0 0 111 33 1 0 0 0 0 111 67 1 0 0 0 0 112 34 1 0 0 0 0 112 68 1 0 0 0 0 113 35 1 0 0 0 0 113 69 1 0 0 0 0 114 39 1 0 0 0 0 114 72 1 0 0 0 0 115 56 1 0 0 0 0 115 65 1 0 0 0 0 116 58 1 0 0 0 0 116 66 1 0 0 0 0 117 59 1 0 0 0 0 117 67 1 0 0 0 0 118 60 1 0 0 0 0 118 72 1 0 0 0 0 119 61 1 0 0 0 0 119 68 1 0 0 0 0 120 62 1 0 0 0 0 120 69 1 0 0 0 0 121 63 1 0 0 0 0 121 70 1 0 0 0 0 122 71 1 0 0 0 0 122 73 1 0 0 0 0 M END > CHEM022687 > chemdb > CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(OC(C)=O)C(OC5OC(CO)C(O)C(O)C5O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O > InChI=1S/C79H124O43/c1-26-40(87)45(92)50(97)66(107-26)116-58-54(101)60(64(103)104)118-72(62(58)120-69-53(100)48(95)44(91)35(23-82)113-69)114-39-14-15-75(7)36(76(39,8)25-83)13-16-77(9)37(75)12-11-30-31-19-74(5,6)17-18-79(31,38(86)20-78(30,77)10)73(105)122-71-63(61(57(28(3)109-71)110-29(4)84)119-68-52(99)47(94)43(90)34(22-81)112-68)121-70-55(102)59(117-67-51(98)46(93)42(89)33(21-80)111-67)56(27(2)108-70)115-65-49(96)41(88)32(85)24-106-65/h11,25-28,31-63,65-72,80-82,85-102H,12-24H2,1-10H3,(H,103,104) > JOBJJOSSDRZNJO-UHFFFAOYSA-N > C79H124O43 > 1761.8041 > 1760.751632714 > 41 > 176.4553044646426 > 0 > 22 > 0 > 0 > 6-{[8a-({[5-(acetyloxy)-3-[(3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid > 0.08 > -5.734354109666673 > -2.24 > 1 > 13 > -1 > 11.592723863432312 > 3.319888317656913 > -3.947061848387688 > 670.2500000000005 > 393.68139999999954 > 24 > 0 > 1.01e+01 g/l > 6-{[8a-({[5-(acetyloxy)-3-[(3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid > 0 > Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester > 299184-60-4 $$$$