Mrv0541 02241219212D 67 74 0 0 0 0 999 V2000 1.0718 4.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 3.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 2.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 3.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 2.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 2.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9291 2.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2155 1.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2155 0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9291 0.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9291 -0.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2155 -0.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5005 -0.3156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5005 2.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7868 1.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7868 2.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -0.7281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -1.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9291 -1.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2155 -1.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5005 -1.9656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5005 -2.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2155 -3.2032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2155 -4.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9291 -4.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0729 -1.5531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3592 -1.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3592 -2.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9291 -2.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7868 0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 0.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 1.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5004 4.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5004 3.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 2.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 2.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 1.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 2.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 1.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2560 5.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 4.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3162 5.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5004 1.7469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5004 2.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2154 2.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 2.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 1.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2154 1.3344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0312 -0.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5005 0.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9711 -0.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 -2.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7868 -3.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7868 -4.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5005 -4.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5005 -5.2657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 -4.4407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6442 2.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3593 2.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0729 2.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0729 3.8094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0729 1.3344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3593 1.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6442 1.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6442 0.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 15 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 29 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 22 54 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 39 1 0 0 0 0 33 67 1 0 0 0 0 34 35 1 0 0 0 0 34 42 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 45 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 1 0 0 0 0 42 43 1 0 0 0 0 44 45 2 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 59 1 0 0 0 0 48 49 1 0 0 0 0 48 65 1 0 0 0 0 50 51 1 0 0 0 0 51 52 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 58 1 0 0 0 0 56 57 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 64 1 0 0 0 0 61 62 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 M END > CHEM034369 > 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)OC(C2O)C(O)=O)C(O)C(O)C1O > InChI=1S/C48H76O19/c1-20-27(51)29(53)31(55)39(62-20)64-35-33(57)36(38(59)60)65-41(34(35)58)66-37-23(50)18-45(6)25(44(37,4)5)11-12-47(8)26(45)10-9-21-22-17-43(2,3)13-15-48(22,16-14-46(21,47)7)42(61)67-40-32(56)30(54)28(52)24(19-49)63-40/h9,20,22-37,39-41,49-58H,10-19H2,1-8H3,(H,59,60) > ITPLQPXCONKMAX-UHFFFAOYSA-N > C48H76O19 > 957.1056 > 956.49808025 > 18 > 101.70928939920299 > 0 > 11 > 0 > 0 > 3,5-dihydroxy-6-{[2-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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 > 1.83 > 1.0773749463333335 > -3.66 > 1 > 8 > -1 > 11.800922309984724 > 3.4705465614722684 > -3.6765054958803187 > 312.04999999999995 > 230.5675000000001 > 9 > 0 > 2.12e-01 g/l > 3,5-dihydroxy-6-{[2-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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 I > 139742-09-9 $$$$