Mrv0541 05061311062D 69 76 0 0 0 0 999 V2000 4.6284 -1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6890 -1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9153 3.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8732 1.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0167 -0.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3134 1.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3022 2.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5877 1.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5877 -0.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4443 0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1588 0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3022 -0.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1601 2.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7311 0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1601 2.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4456 0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7311 2.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0180 0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 -1.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0167 1.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7311 2.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3035 -0.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8733 -0.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5877 0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4443 -0.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2714 -2.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3035 -0.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5890 -1.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8746 -0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 -0.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5865 -0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5864 0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 1.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8746 -0.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0154 -0.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9759 3.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1247 1.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1601 1.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1575 -0.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1588 -0.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4456 3.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8733 0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0167 0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3022 0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4456 1.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1575 0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7324 -0.0429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 -1.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 -2.9304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0180 -1.2804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5890 -2.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1601 -1.2805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 -1.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0154 2.0196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5864 2.0196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6937 4.6643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7884 3.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4056 1.7768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9371 1.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8745 1.6071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 0.2263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 -0.8679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5890 0.3696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7298 -0.8679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0154 0.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -0.8680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1601 0.3696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 0.7821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 0 0 0 11 10 1 0 0 0 0 12 9 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 20 7 2 0 0 0 0 21 17 1 0 0 0 0 21 20 1 0 0 0 0 22 18 1 0 0 0 0 23 9 1 0 0 0 0 24 8 1 0 0 0 0 25 10 1 0 0 0 0 26 19 1 0 0 0 0 27 22 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 29 1 0 0 0 0 36 30 1 0 0 0 0 41 1 1 0 0 0 0 41 2 1 0 0 0 0 41 23 1 0 0 0 0 41 25 1 0 0 0 0 42 3 1 0 0 0 0 42 13 1 0 0 0 0 42 17 1 0 0 0 0 42 37 1 0 0 0 0 43 4 1 0 0 0 0 43 11 1 0 0 0 0 43 23 1 0 0 0 0 43 24 1 0 0 0 0 44 5 1 0 0 0 0 44 14 1 0 0 0 0 44 20 1 0 0 0 0 45 6 1 0 0 0 0 45 12 1 0 0 0 0 45 24 1 0 0 0 0 45 44 1 0 0 0 0 46 15 1 0 0 0 0 46 16 1 0 0 0 0 46 21 1 0 0 0 0 46 39 1 0 0 0 0 47 38 1 0 0 0 0 47 40 1 0 0 0 0 48 18 1 0 0 0 0 49 26 2 0 0 0 0 50 26 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 34 2 0 0 0 0 56 34 1 0 0 0 0 57 37 2 0 0 0 0 58 37 1 0 0 0 0 59 38 2 0 0 0 0 60 38 1 0 0 0 0 61 39 2 0 0 0 0 62 47 1 0 0 0 0 63 19 1 0 0 0 0 63 40 1 0 0 0 0 64 22 1 0 0 0 0 64 35 1 0 0 0 0 65 25 1 0 0 0 0 65 36 1 0 0 0 0 66 33 1 0 0 0 0 66 36 1 0 0 0 0 67 31 1 0 0 0 0 67 40 1 0 0 0 0 68 35 1 0 0 0 0 68 39 1 0 0 0 0 69 32 1 0 0 0 0 69 47 1 0 0 0 0 M END > CHEM032732 > chemdb > CC1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CCC3(CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)C(O)=O)OC1OC(C2OC(O)(C(OCC(O)=O)OC2C1O)C(O)=O)C(O)=O > InChI=1S/C47H68O22/c1-41(2)23-9-12-45(6)24(43(23,4)11-10-25(41)65-36-30(54)31-32(33(66-36)34(55)56)69-47(62,38(59)60)40(67-31)63-19-26(49)50)8-7-20-21-17-42(3,37(57)58)13-15-46(21,16-14-44(20,45)5)39(61)68-35-29(53)28(52)27(51)22(18-48)64-35/h7,21-25,27-33,35-36,40,48,51-54,62H,8-19H2,1-6H3,(H,49,50)(H,55,56)(H,57,58)(H,59,60) > XRPQKQDVGUZFQR-UHFFFAOYSA-N > C47H68O22 > 985.0296 > 984.42022386 > 21 > 99.9263499521852 > 0 > 10 > 0 > 0 > 7-{[11-carboxy-4,4,6a,6b,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-2-(carboxymethoxy)-3,8-dihydroxy-hexahydro-2H-pyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid > 2.08 > 2.591955537666666 > -4.01 > 1 > 8 > -4 > 2.9365288152016342 > 2.2580585775375313 > -3.955565466018151 > 352.2600000000001 > 226.82500000000016 > 12 > 0 > 9.54e-02 g/l > 7-{[11-carboxy-4,4,6a,6b,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-2-(carboxymethoxy)-3,8-dihydroxy-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid > 0 > Basellasaponin D > 354552-06-0 $$$$