Marvin 06090614472D 53 59 0 0 1 0 999 V2000 6.6452 -3.9687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6452 -3.1437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2902 -4.4830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2901 -2.6293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0945 -4.2993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4524 -3.5560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0944 -2.8127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9307 -4.3812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2162 -3.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9308 -2.7312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2163 -3.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2161 -1.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9746 -1.4833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5174 -2.1044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9308 -1.9062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6549 -2.2943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0163 -5.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5820 -5.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0591 -4.1564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4991 -2.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9805 -1.4064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2613 -1.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8505 -2.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9277 -0.7228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3027 -0.6679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6898 -0.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 -1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6111 -5.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6695 -3.5121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6356 -3.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 -3.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2149 -5.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6549 -4.8949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7549 -2.1214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9098 -2.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2070 -6.2227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2070 -7.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2070 -8.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4925 -7.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4925 -9.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7781 -7.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7781 -8.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4925 -6.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7781 -6.2227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0636 -7.5231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3492 -7.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6347 -7.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9202 -7.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 -7.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4913 -7.9355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 -6.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3492 -8.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5500 -4.9872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 1 1 0 0 0 0 2 1 1 0 0 0 0 11 10 1 0 0 0 0 12 4 1 0 0 0 0 7 4 1 0 0 0 0 13 12 1 0 0 0 0 14 7 1 0 0 0 0 14 13 1 0 0 0 0 10 15 1 6 0 0 0 2 16 1 6 0 0 0 3 17 1 6 0 0 0 18 17 1 0 0 0 0 5 53 1 6 0 0 0 6 19 1 1 0 0 0 20 6 1 0 0 0 0 21 13 1 0 0 0 0 14 22 1 6 0 0 0 23 22 1 0 0 0 0 20 21 1 0 0 0 0 13 24 1 1 0 0 0 21 25 1 1 0 0 0 26 25 1 0 0 0 0 27 15 1 0 0 0 0 8 28 1 6 0 0 0 16 29 1 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 11 9 1 0 0 0 0 10 2 1 0 0 0 0 8 32 1 1 0 0 0 5 16 1 0 0 0 0 2 4 1 0 0 0 0 1 33 1 1 0 0 0 4 34 1 1 0 0 0 7 35 1 1 0 0 0 36 32 1 0 0 0 0 38 37 1 0 0 0 0 39 37 2 0 0 0 0 40 38 2 0 0 0 0 41 39 1 0 0 0 0 42 40 1 0 0 0 0 42 41 2 0 0 0 0 43 39 1 0 0 0 0 36 43 1 0 0 0 0 44 43 2 0 0 0 0 45 41 1 0 0 0 0 46 45 1 0 0 0 0 47 46 1 0 0 0 0 48 47 1 0 0 0 0 49 48 1 0 0 0 0 50 49 1 0 0 0 0 51 49 2 0 0 0 0 52 46 2 0 0 0 0 29 28 1 0 0 0 0 9 8 1 0 0 0 0 M END > CHEBI:2934 > avadharidine > A diterpenoid having an aconitane skeleton bearing multiple substituents. > 3 > Avadharidine; Aconitane-7,8-diol, 4-(((2-((4-amino-1,4-dioxobutyl)amino)benzoyl)oxy)methyl)-20-ethyl-1,6,14,16-tetramethoxy-, (1alpha,6beta,14alpha,16beta)- > (20-ethyl-7,8-dihydroxy-1alpha,6beta,14alpha,16beta-tetramethoxyaconitan-4-yl)methyl 2-(4-amino-4-oxobutanamido)benzoate > C36H51N3O10 > 685.80436 > 685.35744 > 0 > [H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1NC(=O)CCC(N)=O > InChI=1S/C36H51N3O10/c1-6-39-17-33(18-49-31(42)19-9-7-8-10-22(19)38-26(41)12-11-25(37)40)14-13-24(46-3)35-21-15-20-23(45-2)16-34(43,27(21)28(20)47-4)36(44,32(35)39)30(48-5)29(33)35/h7-10,20-21,23-24,27-30,32,43-44H,6,11-18H2,1-5H3,(H2,37,40)(H,38,41)/t20-,21-,23+,24+,27-,28+,29-,30-,32?,33+,34-,35+,36-/m1/s1 > ZBALYAJAWGGUCX-OVHFASGNSA-N > 509-16-0 > 509-16-0 > C08661 > C00001617 > 541686 $$$$