Mrv0541 05061307582D 69 76 0 0 0 0 999 V2000 -3.8197 1.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1620 2.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6687 4.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2270 3.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 2.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6630 2.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5745 4.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2505 4.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3755 2.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9005 4.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9630 3.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7255 4.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1380 2.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 2.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2245 -1.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8505 5.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5872 3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9005 2.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7255 2.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 2.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 -1.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0255 5.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 3.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2505 2.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 -2.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6130 6.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6995 1.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 -2.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7880 6.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 2.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6995 -1.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3755 5.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2245 2.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 2.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 -0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7880 5.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7383 1.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5505 4.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9630 2.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5745 2.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 3.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 3.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6630 3.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1380 3.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 -2.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2630 6.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7305 4.6983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2245 1.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 -2.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0255 7.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 1.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6995 -2.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3755 7.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6995 2.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 -1.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5505 5.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8815 1.0801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1380 5.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3702 2.4229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 1.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 -0.6831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6130 5.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6995 0.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 2.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3755 4.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 4.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8765 2.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 0 0 0 8 7 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 19 5 2 0 0 0 0 20 13 1 0 0 0 0 20 19 1 0 0 0 0 21 14 1 0 0 0 0 22 15 1 0 0 0 0 23 16 1 0 0 0 0 24 17 1 0 0 0 0 25 7 1 0 0 0 0 26 6 1 0 0 0 0 27 22 1 0 0 0 0 28 23 1 0 0 0 0 29 24 1 0 0 0 0 30 27 1 0 0 0 0 31 28 1 0 0 0 0 32 29 1 0 0 0 0 33 30 1 0 0 0 0 34 31 1 0 0 0 0 35 21 1 0 0 0 0 36 32 1 0 0 0 0 37 33 1 0 0 0 0 38 34 1 0 0 0 0 41 1 1 0 0 0 0 41 9 1 0 0 0 0 41 13 1 0 0 0 0 41 39 1 0 0 0 0 42 2 1 0 0 0 0 42 14 1 0 0 0 0 42 25 1 0 0 0 0 42 26 1 0 0 0 0 43 3 1 0 0 0 0 43 18 1 0 0 0 0 43 25 1 0 0 0 0 43 35 1 0 0 0 0 44 10 1 0 0 0 0 44 19 1 0 0 0 0 45 8 1 0 0 0 0 45 26 1 0 0 0 0 45 44 1 0 0 0 0 46 11 1 0 0 0 0 46 12 1 0 0 0 0 46 20 1 0 0 0 0 46 40 1 0 0 0 0 47 15 1 0 0 0 0 48 16 1 0 0 0 0 49 18 1 0 0 0 0 50 21 1 0 0 0 0 51 27 1 0 0 0 0 52 28 1 0 0 0 0 53 29 1 0 0 0 0 54 30 1 0 0 0 0 55 31 1 0 0 0 0 56 32 1 0 0 0 0 57 33 1 0 0 0 0 58 34 1 0 0 0 0 59 39 2 0 0 0 0 60 40 2 0 0 0 0 61 4 1 0 0 0 0 61 39 1 0 0 0 0 62 17 1 0 0 0 0 62 36 1 0 0 0 0 63 22 1 0 0 0 0 63 37 1 0 0 0 0 64 23 1 0 0 0 0 64 38 1 0 0 0 0 65 24 1 0 0 0 0 65 37 1 0 0 0 0 66 35 1 0 0 0 0 66 36 1 0 0 0 0 67 38 1 0 0 0 0 67 40 1 0 0 0 0 44 68 1 0 0 0 0 45 69 1 0 0 0 0 M END > CHEM028662 > chemdb > COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O > InChI=1S/C48H76O21/c1-43(41(61)63-6)11-13-48(42(62)69-40-36(60)33(57)30(54)25(18-50)66-40)14-12-46(4)21(22(48)15-43)7-8-28-44(2)16-23(52)37(45(3,20-51)27(44)9-10-47(28,46)5)68-38-34(58)31(55)26(19-64-38)67-39-35(59)32(56)29(53)24(17-49)65-39/h7,22-40,49-60H,8-20H2,1-6H3 > UQCUBQIHIKJPHI-UHFFFAOYSA-N > C48H76O21 > 989.1044 > 988.487909494 > 19 > 104.00011192929645 > 0 > 12 > 0 > 0 > 2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylate > -0.62 > -1.6026591179999958 > -2.88 > 1 > 8 > 0 > 12.196604171377452 > 11.751273974374516 > -3.6483775726781342 > 341.5100000000001 > 234.5423000000001 > 12 > 0 > 1.32e+00 g/l > 2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylate > 0 > Phytolaccasaponin B > 66656-92-6 $$$$