Mrv0541 02241211452D 87 95 0 0 0 0 999 V2000 -1.4298 -0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8584 -0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5719 -1.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0426 -2.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8584 0.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8584 -0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5719 0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0019 -1.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7155 -0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7155 -0.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4305 0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1454 -0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8589 0.2619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1027 -2.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9153 -1.8774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4305 -3.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1454 -3.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8589 -3.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8589 -4.6877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7155 1.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4305 1.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1454 1.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8589 -1.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1454 -0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4305 -1.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4305 -2.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1454 -2.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8589 -2.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5739 -2.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5739 -3.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2875 -3.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 1.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 1.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 0.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 3.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 2.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 3.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 2.7354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 2.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 1.0869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 2.3229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5719 2.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 2.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5719 1.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5719 0.2619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 1.0869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7155 1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7155 2.3229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4291 2.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1440 2.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8575 2.7354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4291 0.2619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4291 1.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1440 1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8575 1.0869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 2.7354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1440 3.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8575 3.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5725 3.9728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1440 -0.9768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1440 -0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8575 0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5725 2.3229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5725 1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2875 1.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4291 3.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7141 3.9728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8891 3.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4767 4.6877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4767 3.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 9 10 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 28 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 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 35 36 1 0 0 0 0 35 49 1 0 0 0 0 36 37 1 0 0 0 0 36 46 1 0 0 0 0 37 38 2 0 0 0 0 37 43 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 43 1 0 0 0 0 41 82 1 0 0 0 0 42 43 1 0 0 0 0 43 44 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 46 53 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 52 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 60 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 72 1 0 0 0 0 59 60 1 0 0 0 0 59 62 1 0 0 0 0 60 61 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 63 69 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 83 1 0 0 0 0 66 67 1 0 0 0 0 66 70 1 0 0 0 0 67 74 1 0 0 0 0 68 69 1 0 0 0 0 68 77 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 80 1 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 76 77 2 0 0 0 0 77 78 1 0 0 0 0 79 80 2 0 0 0 0 80 81 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 85 87 1 0 0 0 0 M END > CHEM032806 > chemdb > CC(=O)OCC1OC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OCC(O)C(O)C8O)C(O)=O)C(C)(CO)C7CCC6(C)C5(C)CCC34C)C2O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O > InChI=1S/C60H92O27/c1-25(62)76-23-33-43(79-26(2)63)46(80-27(3)64)47(81-28(4)65)54(82-33)84-42-32(67)22-78-52(41(42)72)87-49-48(73)55(5,6)20-30-29-12-13-35-57(8)16-15-36(58(9,24-61)34(57)14-17-60(35,11)59(29,10)19-18-56(30,49)7)83-53-45(39(70)38(69)44(85-53)50(74)75)86-51-40(71)37(68)31(66)21-77-51/h12,30-49,51-54,61,66-73H,13-24H2,1-11H3,(H,74,75) > UDWZSXHXZXHZJR-UHFFFAOYSA-N > C60H92O27 > 1245.3563 > 1244.582597738 > 23 > 131.71736550486054 > 0 > 10 > 0 > 0 > 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl)oxy]-10-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)-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid > 2.05 > 0.23466594433333068 > -3.94 > 1 > 9 > -1 > 11.92760754400988 > 3.412789670264267 > -3.5334492914776243 > 398.41 > 290.6066 > 19 > 0 > 1.42e-01 g/l > 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl)oxy]-10-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)-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid > 0 > Acetylsoyasaponin A3 > 117210-16-9 $$$$