Mrv0541 05061309022D 119131 0 0 0 0 999 V2000 3.3717 5.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3717 5.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 4.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9428 5.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9428 5.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 3.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 3.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9428 3.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 3.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9928 3.1335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3717 4.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0862 4.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 4.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 5.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 4.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 3.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 3.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9151 4.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9151 3.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6296 3.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3441 3.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3441 2.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0585 2.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 2.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 2.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9151 2.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6296 2.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0169 1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6795 0.8091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 7.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 6.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2699 7.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7730 2.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4875 2.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2019 2.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2019 3.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4875 3.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7730 3.4747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4875 4.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9164 3.8872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9164 2.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4875 1.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7730 5.1247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2019 5.1247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8007 4.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8007 3.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5151 3.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2296 3.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2296 4.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5151 4.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9441 4.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9441 3.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5151 2.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0862 3.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0862 2.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3717 1.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3717 0.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0862 0.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8007 0.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8007 1.8247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5151 0.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0862 -0.2378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 0.5872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 2.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3717 -0.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 -0.2378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9428 -0.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9428 -1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 -1.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3717 -1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 -1.8878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 -2.7128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0862 -1.8878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2019 0.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2019 0.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9164 -0.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6309 0.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6309 0.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9164 1.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3454 1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0598 0.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3454 -0.2378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9164 -1.0628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4875 -0.2378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3717 3.4747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6585 3.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3730 3.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6585 4.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2296 1.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2296 0.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9441 0.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6585 0.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6585 1.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9441 2.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9441 -0.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3730 0.5872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3730 2.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4290 2.9046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6309 2.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3454 2.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0598 2.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0598 3.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3454 3.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6309 3.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7743 3.8872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3454 4.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2953 4.2284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7743 2.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9428 -3.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 -2.7898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6371 -3.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0496 -4.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8565 -3.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4696 -4.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 -4.6092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1272 -4.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -5.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 2.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 86 2 0 0 0 0 12 46 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 24 1 0 0 0 0 17119 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 34 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 35 36 1 0 0 0 0 35 43 1 0 0 0 0 36 37 1 0 0 0 0 36 42 1 0 0 0 0 37 38 1 0 0 0 0 37 41 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 44 2 0 0 0 0 40 45 1 0 0 0 0 42100 1 0 0 0 0 43 75 1 0 0 0 0 46 47 1 0 0 0 0 46 51 1 0 0 0 0 47 48 1 0 0 0 0 47 55 1 0 0 0 0 48 49 1 0 0 0 0 48 54 1 0 0 0 0 49 50 1 0 0 0 0 49 53 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 53 87 1 0 0 0 0 54 90 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 61 1 0 0 0 0 57 58 1 0 0 0 0 57 65 1 0 0 0 0 58 59 1 0 0 0 0 58 64 1 0 0 0 0 59 60 1 0 0 0 0 59 63 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 63 66 1 0 0 0 0 66 67 1 0 0 0 0 66 71 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 69 72 1 0 0 0 0 70 71 1 0 0 0 0 70 73 1 0 0 0 0 71 74 1 0 0 0 0 73110 1 0 0 0 0 75 76 1 0 0 0 0 75 80 1 0 0 0 0 76 77 1 0 0 0 0 76 85 1 0 0 0 0 77 78 1 0 0 0 0 77 84 1 0 0 0 0 78 79 1 0 0 0 0 78 83 1 0 0 0 0 79 80 1 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 87 88 2 0 0 0 0 87 89 1 0 0 0 0 90 91 1 0 0 0 0 90 95 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 92 96 1 0 0 0 0 93 94 1 0 0 0 0 93 97 1 0 0 0 0 94 95 1 0 0 0 0 94 98 1 0 0 0 0 95 99 1 0 0 0 0 100101 1 0 0 0 0 100105 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 102109 1 0 0 0 0 103104 1 0 0 0 0 103106 1 0 0 0 0 104105 1 0 0 0 0 104107 1 0 0 0 0 105108 1 0 0 0 0 110111 1 0 0 0 0 110114 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 113116 1 0 0 0 0 113117 1 0 0 0 0 114115 1 0 0 0 0 117118 1 0 0 0 0 M END > CHEM022680 > 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(C)C(O)C(O)C5O)C4OC4OC(C)C(OC5OCC(O)C(OC6OCC(O)(CO)C6O)C5O)C(O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O > InChI=1S/C78H122O41/c1-27-40(85)43(88)47(92)64(105-27)114-56-51(96)57(62(99)100)115-69(59(56)117-67-49(94)45(90)42(87)35(22-79)110-67)111-39-15-16-73(8)36(74(39,9)24-80)14-17-75(10)37(73)13-12-32-33-20-72(6,7)18-19-78(33,38(84)21-76(32,75)11)71(101)119-68-60(58(54(30(4)108-68)109-31(5)82)116-65-48(93)44(89)41(86)28(2)106-65)118-66-50(95)46(91)53(29(3)107-66)112-63-52(97)55(34(83)23-103-63)113-70-61(98)77(102,25-81)26-104-70/h12,24,27-30,33-61,63-70,79,81,83-98,102H,13-23,25-26H2,1-11H3,(H,99,100) > KOTNBFRPUJOEMU-UHFFFAOYSA-N > C78H122O41 > 1715.7787 > 1714.746153406 > 39 > 172.99434228681702 > 0 > 20 > 0 > 0 > 6-{[8a-({[5-(acetyloxy)-3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-methyloxan-2-yl}oxy)-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-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 > 0.34 > -4.1931075573333345 > -2.61 > 1 > 13 > -1 > 11.514018627148829 > 3.3198883171965354 > -3.9475495619043306 > 629.7900000000002 > 386.39459999999974 > 23 > 0 > 4.26e+00 g/l > 6-{[8a-({[5-(acetyloxy)-3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-methyloxan-2-yl}oxy)-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-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-[apiosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester > 287386-84-9 $$$$