Mrv0541 02241210472D 66 73 0 0 0 0 999 V2000 7.1447 2.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8583 0.7995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 -1.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 -1.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 0.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 -0.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -0.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -0.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 -1.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -1.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -0.4365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -0.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 -0.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 -0.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 -0.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 -1.2615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5726 -1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5726 -2.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2863 -2.9113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5726 0.7995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5726 -0.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2863 -0.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7148 2.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7148 1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 0.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2862 1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5726 0.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5726 -0.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2862 -0.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4298 0.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4298 -0.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7148 -0.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -0.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -0.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 1.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 0.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 1.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2862 -1.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5726 -1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 -1.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6735 -2.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 -2.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8953 -3.0818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9604 3.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4298 2.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8991 3.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2863 -1.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7148 -1.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7148 -0.4365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4298 -0.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4298 0.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4298 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4298 -1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -1.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -0.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8583 -0.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8583 -1.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6987 -1.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 52 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 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 42 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 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 26 54 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 30 31 2 0 0 0 0 30 39 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 39 1 0 0 0 0 34 44 1 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 54 55 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 58 59 1 0 0 0 0 58 63 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 65 1 0 0 0 0 63 64 1 0 0 0 0 M END > CHEM034376 > chemdb > CC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC65C)C4(C)CO)OC3C(O)=O)OC2CO)C(O)C(O)C1O > InChI=1S/C48H78O18/c1-21-29(52)30(53)33(56)40(61-21)64-36-24(19-49)62-41(34(57)31(36)54)65-37-32(55)35(58)42(66-38(37)39(59)60)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60) > XFTMGQAHMHIDIN-UHFFFAOYSA-N > C48H78O18 > 943.1221 > 942.518815692 > 18 > 102.4511176683458 > 0 > 11 > 0 > 0 > 3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylic acid > 2.23 > 0.9462361783333327 > -3.72 > 1 > 8 > -1 > 11.801283181849355 > 3.405985374736999 > -3.6765054853622106 > 294.97999999999996 > 230.7611000000001 > 9 > 0 > 1.80e-01 g/l > 3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxane-2-carboxylic acid > 0 > Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-b-D-glucuronide] $$$$