Mrv0541 02241209162D 68 75 0 0 0 0 999 V2000 -2.7613 1.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0472 1.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0472 0.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6173 1.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6173 2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6173 0.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0998 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7613 0.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8126 1.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8126 0.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5296 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0998 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7962 -0.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8587 -0.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0998 2.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8126 2.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5296 2.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2425 2.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2425 3.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9554 2.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9554 4.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 3.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 2.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9554 1.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2425 1.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5296 0.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5737 -1.3508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4214 4.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4825 4.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3893 2.5383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 1.3066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3893 0.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1064 1.3066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3893 0.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8193 0.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8193 0.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5362 1.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5362 -0.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1064 -0.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1064 -1.1677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6765 -0.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2492 0.8979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1077 -2.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8193 -2.3472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1077 -3.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5363 -2.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5363 -3.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2492 -2.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8193 -3.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2492 -3.9973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8193 -4.8270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3895 -3.9973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6821 -0.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6821 -1.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3895 -1.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1077 -1.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1077 -0.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3895 0.1342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9650 -1.5172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8193 -1.5172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3895 -2.3472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8193 0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8193 0.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5363 -0.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 0.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 14 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 56 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 68 1 0 0 0 0 12 14 1 0 0 0 0 13 19 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 31 1 0 0 0 0 23 32 1 0 0 0 0 24 25 1 0 0 0 0 26 28 1 0 0 0 0 27 33 2 0 0 0 0 27 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 42 1 0 0 0 0 37 44 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 40 45 1 0 0 0 0 42 43 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 64 1 0 0 0 0 47 49 1 0 0 0 0 48 52 1 0 0 0 0 48 55 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 52 54 1 0 0 0 0 56 57 1 0 0 0 0 56 61 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 64 1 0 0 0 0 59 60 1 0 0 0 0 59 63 1 0 0 0 0 60 61 1 0 0 0 0 60 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 2 0 0 0 0 M END > CHEM022667 > 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)CO)OC(C2O)C(O)=O)C(O)C(O)C1O > InChI=1S/C48H76O20/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/h8,20,22-37,39-41,49-59H,9-19H2,1-7H3,(H,60,61) > HELVNAROXHFAIE-UHFFFAOYSA-N > C48H76O20 > 973.105 > 972.492994872 > 19 > 103.45707293843088 > 0 > 12 > 0 > 0 > 3,5-dihydroxy-6-{[2-hydroxy-4-(hydroxymethyl)-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}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid > 1.08 > -0.2033962103333316 > -3.21 > 1 > 8 > -1 > 11.800921566221575 > 3.4223332644703115 > -3.6765054958803187 > 332.28 > 232.34220000000008 > 10 > 0 > 5.99e-01 g/l > 3,5-dihydroxy-6-{[2-hydroxy-4-(hydroxymethyl)-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}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid > 0 > 28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide] > 214840-33-2 $$$$