Mrv0541 02241216492D 66 73 0 0 0 0 999 V2000 -1.4286 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8572 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1436 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8586 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8586 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2444 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1436 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1436 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8586 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 -2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7160 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4310 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8597 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4310 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7160 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7160 -3.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8572 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8572 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0009 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0009 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7159 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4297 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4297 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7159 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4297 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4297 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8597 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8597 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8411 -1.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 47 1 0 0 0 0 4 5 1 0 0 0 0 4 54 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 66 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 31 1 0 0 0 0 16 17 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 21 22 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 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 34 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 45 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 44 1 0 0 0 0 41 42 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 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 53 1 0 0 0 0 49 50 2 0 0 0 0 49 51 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 56 57 1 0 0 0 0 56 59 1 0 0 0 0 57 58 1 0 0 0 0 57 64 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 63 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 M END > CHEM034362 > chemdb > CC1OC(OC2C(O)C(OC3C(O)CC4(C)C(CCC5(C)C4CC=C4C6CC(=C)CCC6(CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4O)C3(C)C)OC(C2O)C(O)=O)C(O)C(O)C1O > InChI=1S/C47H72O19/c1-19-10-13-47(42(60)66-40-32(55)30(53)28(51)24(18-48)62-40)15-14-45(6)21(22(47)16-19)8-9-26-44(5)17-23(49)37(43(3,4)25(44)11-12-46(26,45)7)65-41-34(57)35(33(56)36(64-41)38(58)59)63-39-31(54)29(52)27(50)20(2)61-39/h8,20,22-37,39-41,48-57H,1,9-18H2,2-7H3,(H,58,59) > TZCDWUQFJLHHQX-UHFFFAOYSA-N > C47H72O19 > 941.0632 > 940.466780122 > 18 > 99.46257401332485 > 0 > 11 > 0 > 0 > 3,5-dihydroxy-6-{[2-hydroxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-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}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid > 1.00 > 0.4296820153333346 > -3.37 > 1 > 8 > -1 > 11.800922309094249 > 3.4705465614722684 > -3.6765054958803187 > 312.05 > 225.86990000000006 > 9 > 0 > 4.03e-01 g/l > 3,5-dihydroxy-6-{[2-hydroxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-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}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid > 0 > Amaranthussaponin III > 139742-11-3 $$$$