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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2490 -5.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8970 -4.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8970 -4.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 -9.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3259 -9.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5345 -4.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 -7.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1826 -3.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8200 -2.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1826 -5.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8970 -7.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1826 -2.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1825 -8.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3259 -9.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5345 -4.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1055 -2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 -4.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8970 -6.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9621 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9621 -2.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3898 -4.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6753 -5.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5332 -3.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8187 -4.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1838 -9.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3924 -4.1728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7549 -6.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4272 -6.8175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2489 -1.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1825 -11.1852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2490 -2.9353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4693 -10.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6779 -5.4103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0404 -7.8853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7536 -10.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0404 -11.1853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2490 -6.2353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 -3.7603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 -5.4103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7536 -8.7102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9903 -10.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8200 -5.4103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 -2.5228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8971 -2.5227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1056 -1.6978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8970 -9.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0404 -8.7103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2490 -3.7603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 -6.2353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7536 -5.4103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3910 -2.9352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 -8.7103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 -4.1728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8200 -3.7603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1826 -6.2352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1825 -7.8852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 0 0 0 13 12 1 0 0 0 0 14 11 1 0 0 0 0 16 15 1 0 0 0 0 24 1 1 0 0 0 0 25 9 2 0 0 0 0 26 17 1 0 0 0 0 26 25 1 0 0 0 0 27 22 1 0 0 0 0 28 19 1 0 0 0 0 29 20 1 0 0 0 0 30 21 1 0 0 0 0 31 11 1 0 0 0 0 32 10 1 0 0 0 0 33 12 1 0 0 0 0 34 18 1 0 0 0 0 35 24 1 0 0 0 0 36 27 1 0 0 0 0 37 28 1 0 0 0 0 38 29 1 0 0 0 0 39 30 1 0 0 0 0 40 35 1 0 0 0 0 41 37 1 0 0 0 0 42 38 1 0 0 0 0 44 43 1 0 0 0 0 45 40 1 0 0 0 0 46 41 1 0 0 0 0 47 42 1 0 0 0 0 48 39 1 0 0 0 0 49 43 1 0 0 0 0 50 36 1 0 0 0 0 51 44 1 0 0 0 0 52 48 1 0 0 0 0 53 49 1 0 0 0 0 54 45 1 0 0 0 0 55 46 1 0 0 0 0 56 47 1 0 0 0 0 57 50 1 0 0 0 0 58 51 1 0 0 0 0 59 52 1 0 0 0 0 60 2 1 0 0 0 0 60 3 1 0 0 0 0 60 17 1 0 0 0 0 60 18 1 0 0 0 0 61 4 1 0 0 0 0 61 15 1 0 0 0 0 61 26 1 0 0 0 0 61 34 1 0 0 0 0 62 5 1 0 0 0 0 62 13 1 0 0 0 0 62 31 1 0 0 0 0 62 32 1 0 0 0 0 63 6 1 0 0 0 0 63 23 1 0 0 0 0 63 31 1 0 0 0 0 63 33 1 0 0 0 0 64 7 1 0 0 0 0 64 16 1 0 0 0 0 64 25 1 0 0 0 0 65 8 1 0 0 0 0 65 14 1 0 0 0 0 65 32 1 0 0 0 0 65 64 1 0 0 0 0 66 19 1 0 0 0 0 67 20 1 0 0 0 0 68 21 1 0 0 0 0 69 23 1 0 0 0 0 70 27 1 0 0 0 0 71 35 1 0 0 0 0 72 36 1 0 0 0 0 73 37 1 0 0 0 0 74 38 1 0 0 0 0 75 39 1 0 0 0 0 76 40 1 0 0 0 0 77 41 1 0 0 0 0 78 42 1 0 0 0 0 79 43 1 0 0 0 0 80 44 1 0 0 0 0 81 45 1 0 0 0 0 82 46 1 0 0 0 0 83 47 1 0 0 0 0 84 53 2 0 0 0 0 85 53 1 0 0 0 0 86 22 1 0 0 0 0 86 57 1 0 0 0 0 87 24 1 0 0 0 0 87 54 1 0 0 0 0 88 28 1 0 0 0 0 88 55 1 0 0 0 0 89 29 1 0 0 0 0 89 56 1 0 0 0 0 90 30 1 0 0 0 0 90 59 1 0 0 0 0 91 33 1 0 0 0 0 91 58 1 0 0 0 0 92 34 1 0 0 0 0 92 57 1 0 0 0 0 93 48 1 0 0 0 0 93 55 1 0 0 0 0 94 49 1 0 0 0 0 94 58 1 0 0 0 0 95 50 1 0 0 0 0 95 56 1 0 0 0 0 96 51 1 0 0 0 0 96 59 1 0 0 0 0 97 52 1 0 0 0 0 97 54 1 0 0 0 0 M END > CHEM022668 > chemdb > CC1OC(OC2C(OC3C(O)C(O)C(OC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CC(OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6(C)CCC54C)C3(C)CO)C(O)=O)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O > InChI=1S/C65H106O32/c1-24-35(71)40(76)45(81)54(87-24)97-52-48(93-55-46(82)41(77)37(73)28(19-66)88-55)39(75)30(21-68)90-59(52)96-51-44(80)43(79)49(53(84)85)94-58(51)91-33-12-13-62(5)31(63(33,6)23-69)11-14-65(8)32(62)10-9-25-26-17-60(2,3)18-34(61(26,4)15-16-64(25,65)7)92-57-50(36(72)27(70)22-86-57)95-56-47(83)42(78)38(74)29(20-67)89-56/h9,24,26-52,54-59,66-83H,10-23H2,1-8H3,(H,84,85) > CVBNNQMCORDBAG-UHFFFAOYSA-N > C65H106O32 > 1399.5179 > 1398.666721296 > 32 > 143.57815841748507 > 0 > 19 > 0 > 0 > 6-({9-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-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)-3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}oxane-2-carboxylic acid > -0.26 > -3.7359358166666654 > -2.45 > 1 > 11 > -1 > 11.810277693964176 > 3.3178957719042423 > -3.679574973047444 > 512.2000000000003 > 322.03849999999966 > 17 > 0 > 4.97e+00 g/l > 6-({9-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-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)-3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}oxane-2-carboxylic acid > 0 > Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-b-D-galactosyl-(1->2)-b-D-glucuronide] 22-O-[b-D-glucosyl-(1->2)-a-L-arabinoside] > 234761-05-8 $$$$