Mrv0541 05061312362D 68 75 0 0 0 0 999 V2000 -1.8744 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5889 -0.8522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 -0.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9835 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9835 0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 1.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9835 2.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6979 1.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4124 2.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4124 2.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8413 2.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8413 2.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1269 1.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1269 0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4124 0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6979 0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6979 -0.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5473 -1.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 -0.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7726 -1.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2098 -2.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8744 0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5889 0.7978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7396 4.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1269 3.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5142 4.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5558 1.6228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8413 1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8413 0.3853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3034 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3034 0.3853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0178 0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7323 0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7323 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0178 -0.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0178 -1.6772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4468 -0.8522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4468 0.7978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0178 1.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7323 2.0353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1612 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1612 0.3853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8757 0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5902 0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5902 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8757 -0.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8757 -1.6772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3047 -0.8522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3047 0.7978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8757 1.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5558 -0.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5558 -0.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2703 -1.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9848 -0.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9848 -0.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2703 0.3853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8413 -1.2647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2703 -2.0897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6992 -1.2647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6992 0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6992 1.2103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3034 2.0353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 1 28 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 34 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 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 25 26 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 30 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 57 1 0 0 0 0 36 37 1 0 0 0 0 36 41 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 45 1 0 0 0 0 39 40 1 0 0 0 0 39 44 1 0 0 0 0 40 41 1 0 0 0 0 40 43 1 0 0 0 0 41 42 1 0 0 0 0 43 47 1 0 0 0 0 45 46 1 0 0 0 0 45 68 2 0 0 0 0 47 48 1 0 0 0 0 47 52 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 56 1 0 0 0 0 50 51 1 0 0 0 0 50 55 1 0 0 0 0 51 52 1 0 0 0 0 51 54 1 0 0 0 0 52 53 1 0 0 0 0 57 58 1 0 0 0 0 57 62 1 0 0 0 0 58 59 1 0 0 0 0 58 63 1 0 0 0 0 59 60 1 0 0 0 0 59 64 1 0 0 0 0 60 61 1 0 0 0 0 60 65 1 0 0 0 0 61 62 1 0 0 0 0 61 66 1 0 0 0 0 66 67 1 0 0 0 0 M END > CHEM034466 > chemdb > CC1OC(OC2C(O)C(OC3C(O)CC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4O)C3(C)C=O)OC(C2O)C(O)=O)C(O)C(O)C1O > InChI=1S/C48H74O20/c1-20-27(52)29(54)31(56)39(63-20)65-35-33(58)36(38(60)61)66-41(34(35)59)67-37-23(51)17-44(4)25(45(37,5)19-50)10-11-47(7)26(44)9-8-21-22-16-43(2,3)12-14-48(22,15-13-46(21,47)6)42(62)68-40-32(57)30(55)28(53)24(18-49)64-40/h8,19-20,22-37,39-41,49,51-59H,9-18H2,1-7H3,(H,60,61) > MMFXDLCKZVIKRE-UHFFFAOYSA-N > C48H74O20 > 971.0892 > 970.477344808 > 19 > 102.73605574297501 > 0 > 11 > 0 > 0 > 6-{[4-formyl-2-hydroxy-4,6a,6b,11,11,14b-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}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid > 1.40 > 0.110451293000001 > -3.31 > 1 > 8 > -1 > 11.800915254160646 > 3.371417969950075 > -3.6765054958803187 > 329.11999999999995 > 231.35930000000008 > 10 > 0 > 4.80e-01 g/l > 6-{[4-formyl-2-hydroxy-4,6a,6b,11,11,14b-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}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid > 0 > Amaranthussaponin II > 139742-10-2 $$$$