Mrv0541 05061310592D 75 83 0 0 0 0 999 V2000 3.1857 4.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9998 6.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0604 6.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1025 3.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9591 2.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6584 3.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2867 0.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6735 4.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3880 3.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3880 1.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6735 1.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 5.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2446 2.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 4.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5301 3.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2446 5.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8170 3.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6748 3.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 4.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3278 2.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 5.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9591 3.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2446 4.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5314 2.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3291 5.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0423 2.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6748 3.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3880 3.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1025 1.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3291 5.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0422 3.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3893 2.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3893 1.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 6.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 6.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6748 1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0423 5.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 5.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3278 3.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5314 1.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9001 5.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0422 5.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9604 1.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3867 3.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3473 0.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8157 3.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5301 5.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1025 2.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9590 3.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6735 2.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8169 1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5301 3.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3893 4.2853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2459 3.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0435 4.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 2.2227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0435 6.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 3.8727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1038 3.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1037 1.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 7.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 7.1728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6748 0.5727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3278 6.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1598 0.9090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0652 -0.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8157 2.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9001 5.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3867 2.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 4.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9603 2.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1856 6.3478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3277 4.6978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2459 1.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1012 3.8728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 8 1 0 0 0 0 11 10 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 21 1 1 0 0 0 0 22 8 2 0 0 0 0 23 16 1 0 0 0 0 23 22 1 0 0 0 0 24 17 1 0 0 0 0 25 19 1 0 0 0 0 26 20 1 0 0 0 0 27 18 1 0 0 0 0 28 9 1 0 0 0 0 29 10 1 0 0 0 0 30 25 1 0 0 0 0 31 26 1 0 0 0 0 32 27 1 0 0 0 0 33 32 1 0 0 0 0 35 30 1 0 0 0 0 36 33 1 0 0 0 0 37 34 1 0 0 0 0 38 21 1 0 0 0 0 38 34 1 0 0 0 0 39 31 1 0 0 0 0 40 24 1 0 0 0 0 41 35 1 0 0 0 0 42 37 1 0 0 0 0 43 36 1 0 0 0 0 44 39 1 0 0 0 0 47 2 1 0 0 0 0 47 3 1 0 0 0 0 47 12 1 0 0 0 0 47 16 1 0 0 0 0 48 4 1 0 0 0 0 48 17 1 0 0 0 0 48 28 1 0 0 0 0 48 29 1 0 0 0 0 49 5 1 0 0 0 0 49 13 1 0 0 0 0 49 22 1 0 0 0 0 50 6 1 0 0 0 0 50 11 1 0 0 0 0 50 28 1 0 0 0 0 50 49 1 0 0 0 0 51 7 1 0 0 0 0 51 29 1 0 0 0 0 51 40 1 0 0 0 0 51 45 1 0 0 0 0 52 14 1 0 0 0 0 52 15 1 0 0 0 0 52 23 1 0 0 0 0 52 46 1 0 0 0 0 53 18 1 0 0 0 0 54 24 1 0 0 0 0 55 25 1 0 0 0 0 56 26 1 0 0 0 0 57 30 1 0 0 0 0 58 31 1 0 0 0 0 59 32 1 0 0 0 0 60 33 1 0 0 0 0 61 34 1 0 0 0 0 62 35 1 0 0 0 0 63 36 1 0 0 0 0 64 37 1 0 0 0 0 65 45 2 0 0 0 0 66 45 1 0 0 0 0 67 46 2 0 0 0 0 68 19 1 0 0 0 0 68 41 1 0 0 0 0 69 20 1 0 0 0 0 69 44 1 0 0 0 0 70 21 1 0 0 0 0 70 42 1 0 0 0 0 71 27 1 0 0 0 0 71 43 1 0 0 0 0 72 38 1 0 0 0 0 72 41 1 0 0 0 0 73 39 1 0 0 0 0 73 42 1 0 0 0 0 74 40 1 0 0 0 0 74 43 1 0 0 0 0 75 44 1 0 0 0 0 75 46 1 0 0 0 0 M END > CHEM032624 > chemdb > CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C5CCC4(C)C2(C)CC3)C(O)=O)C(O)C(O)C1OC1OCC(O)C(O)C1O > InChI=1S/C52H82O23/c1-21-38(72-41-35(62)30(57)25(55)19-68-41)34(61)37(64)42(70-21)73-39-31(58)26(56)20-69-44(39)75-46(67)52-14-12-47(2,3)16-23(52)22-8-9-28-48(4)17-24(54)40(74-43-36(63)33(60)32(59)27(18-53)71-43)51(7,45(65)66)29(48)10-11-50(28,6)49(22,5)13-15-52/h8,21,23-44,53-64H,9-20H2,1-7H3,(H,65,66) > VHMKOKUNAPLSBJ-UHFFFAOYSA-N > C52H82O23 > 1075.1937 > 1074.52468893 > 22 > 110.40460431390545 > 0 > 13 > 0 > 0 > 8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid > 0.41 > -0.5613727543333336 > -2.92 > 1 > 9 > -1 > 11.774770285100958 > 4.223743908146082 > -3.672686752349186 > 370.97000000000014 > 252.90560000000008 > 11 > 0 > 1.29e+00 g/l > 8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid > 0 > Medicagenic acid 3-O-b-D-glucoside 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester > 120039-30-7 > Medicoside J $$$$