Mrv0541 05061309282D 120132 0 0 0 0 999 V2000 2.7895 4.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7895 3.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0746 3.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3597 3.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3597 4.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6461 1.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6461 2.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3597 1.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0746 2.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4101 1.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7888 1.8523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7890 2.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5035 3.0896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6461 3.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0688 3.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 3.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 2.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0688 1.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4973 2.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4973 1.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2121 2.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9256 1.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9256 1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6405 0.6153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0688 1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 0.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4973 1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2121 0.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6814 -0.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7414 -0.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 -0.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6051 5.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0746 4.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5439 5.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2179 2.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9325 3.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6469 2.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6467 1.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9322 1.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2178 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9320 0.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3611 1.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3614 3.0891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9326 3.9144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6472 4.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3616 3.9141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0761 4.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0763 5.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3619 5.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6473 5.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9378 4.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7908 5.5639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3620 6.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9329 5.5644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6476 6.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9331 6.3894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2187 6.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2188 7.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9334 8.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6478 7.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3623 8.0391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9335 8.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5044 8.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5041 6.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7897 6.8023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3610 0.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7643 0.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0754 0.2015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0758 2.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7904 3.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5048 2.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5046 1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7901 1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0757 1.8515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7905 3.9139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2193 3.0886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2190 1.4386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7899 0.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3554 1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3554 1.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0689 2.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7838 1.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8017 1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0689 0.6153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5729 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2989 1.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5729 -0.2096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5591 2.1358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0689 3.3373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6405 2.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6405 3.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9256 3.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9256 4.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6405 4.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3554 4.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3554 3.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9983 3.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9983 4.6983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7118 5.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4267 4.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4267 3.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7118 3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1416 5.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1416 3.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7118 2.6362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0689 4.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0689 5.5645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6405 5.5645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2121 4.7397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2121 3.0899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7910 6.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0766 6.8015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0767 7.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7913 8.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5057 7.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5055 6.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2199 6.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2202 8.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7914 8.8639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 2.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 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 12 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 25 1 0 0 0 0 18120 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 27 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 23 28 1 0 0 0 0 24 79 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 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 32 33 1 0 0 0 0 33 34 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 44 1 0 0 0 0 37 38 1 0 0 0 0 37 43 1 0 0 0 0 38 39 1 0 0 0 0 38 42 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 42 66 1 0 0 0 0 43 69 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 50 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 51 1 0 0 0 0 48 49 1 0 0 0 0 48 52 1 0 0 0 0 49 50 1 0 0 0 0 49 53 1 0 0 0 0 50 54 1 0 0 0 0 52111 1 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 55 60 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 64 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 62 1 0 0 0 0 60 61 1 0 0 0 0 64 65 1 0 0 0 0 66 67 1 0 0 0 0 66 68 2 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 72 73 1 0 0 0 0 72 77 1 0 0 0 0 73 74 1 0 0 0 0 73 78 1 0 0 0 0 79 80 1 0 0 0 0 79 84 1 0 0 0 0 80 81 1 0 0 0 0 80 90 1 0 0 0 0 81 82 1 0 0 0 0 81 89 1 0 0 0 0 82 83 1 0 0 0 0 82 88 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 2 0 0 0 0 89 97 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 91 96 1 0 0 0 0 92 93 1 0 0 0 0 92110 1 0 0 0 0 93 94 1 0 0 0 0 93109 1 0 0 0 0 94 95 1 0 0 0 0 94108 1 0 0 0 0 95 96 1 0 0 0 0 95106 1 0 0 0 0 97 98 1 0 0 0 0 97102 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 100103 1 0 0 0 0 101102 1 0 0 0 0 101104 1 0 0 0 0 102105 1 0 0 0 0 106107 1 0 0 0 0 111112 1 0 0 0 0 111116 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 114119 1 0 0 0 0 115116 1 0 0 0 0 115118 1 0 0 0 0 116117 1 0 0 0 0 M END > CHEM022692 > chemdb > CC1OC(OC2C(OC(C)=O)C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)C2OC2OC(C)C(OC3OCC(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O > InChI=1S/C78H122O42/c1-26-40(86)45(91)50(96)66(106-26)117-60-56(109-29(4)82)28(3)108-70(62(60)119-69-54(100)58(115-67-51(97)46(92)43(89)34(21-79)110-67)55(27(2)107-69)113-64-48(94)41(87)32(83)23-104-64)120-72(103)78-18-17-73(5,6)19-31(78)30-11-12-37-74(7)15-14-39(75(8,25-81)36(74)13-16-76(37,9)77(30,10)20-38(78)85)112-71-61(118-68-52(98)47(93)44(90)35(22-80)111-68)57(53(99)59(116-71)63(101)102)114-65-49(95)42(88)33(84)24-105-65/h11,25-28,31-62,64-71,79-80,83-100H,12-24H2,1-10H3,(H,101,102) > BEXSTTCLUPAPMB-UHFFFAOYSA-N > C78H122O42 > 1731.7781 > 1730.741068028 > 40 > 174.76386820955935 > 0 > 21 > 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-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-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid > 0.16 > -5.104019167666669 > -2.36 > 1 > 13 > -1 > 11.592962455155234 > 3.2818261813574585 > -3.947061848387688 > 650.0200000000003 > 387.7188999999998 > 23 > 0 > 7.50e+00 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-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-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid > 0 > Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester > 299184-70-6 $$$$