Marvin 06090611132D 50 56 0 0 1 0 999 V2000 3.4102 -3.4140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0250 -2.9178 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4102 -4.2693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3988 -2.5589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6772 -2.9826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8114 -3.0934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9524 -2.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6772 -4.6930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0517 -4.7770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3642 -3.8951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9328 -3.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6772 -2.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1970 -3.8074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2237 -2.4062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6930 -1.7992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3261 -5.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9328 -4.2693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0094 -5.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8684 -5.6093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 -3.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9367 -1.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1934 -3.3453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9339 -4.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7232 -2.5830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5025 -1.7953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8725 -1.0088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 -4.6930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0018 -6.2850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5022 -6.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8905 -3.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9379 -3.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1543 -5.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6017 -2.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0064 -1.1080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 -6.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9831 -5.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4980 -5.5504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0681 -1.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0733 -3.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6743 -0.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8650 -1.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6744 -0.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2787 -1.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0794 -0.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8815 -0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4446 -4.9870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6170 -3.0896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 -2.3300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8534 -4.5824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9636 -5.5617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 48 1 1 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 49 4 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 6 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 6 0 0 0 8 18 1 1 0 0 0 9 19 1 6 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 1 0 0 0 14 24 1 6 0 0 0 15 25 1 0 0 0 0 15 26 1 1 0 0 0 17 27 1 6 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 22 31 1 6 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 1 0 0 0 28 35 1 0 0 0 0 32 36 1 0 0 0 0 32 37 2 0 0 0 0 33 38 1 0 0 0 0 33 39 2 0 0 0 0 34 40 1 0 0 0 0 38 41 2 0 0 0 0 38 42 1 0 0 0 0 41 43 1 0 0 0 0 42 44 2 0 0 0 0 43 45 2 0 0 0 0 9 49 1 0 0 0 0 49 13 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 14 15 1 0 0 0 0 44 45 1 0 0 0 0 3 46 1 1 0 0 0 6 47 1 1 0 0 0 25 22 1 0 0 0 0 5 1 1 0 0 0 0 17 8 1 0 0 0 0 2 1 1 0 0 0 0 49 50 1 6 0 0 0 M END > CHEBI:2430 > aconitine > A diterpenoid that is 20-ethyl-3α,13,15α-trihydroxy-1α,6α,16β-trimethoxy-4-(methoxymethyl)aconitane-8,14α-diol having acetate and benzoate groups at the 8- and 14-positions respectively. > 3 > Aconitine; 16-Ethyl-1alpha,6alpha,19beta-trimethoxy-4-(methoxymethyl)-aconitane-3alpha,8,10alpha,11,18alpha-pentol, 8-acetate 10-benzoate > 20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate > C34H47NO11 > 645.73712 > 645.31491 > 0 > [H][C@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@](OC(C)=O)([C@@]4([H])[C@H](OC)[C@]5([H])[C@]6(COC)CN(CC)C4[C@]15[C@H](C[C@H]6O)OC)[C@@]2([H])[C@H]3OC(=O)c1ccccc1 > InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1 > XFSBVAOIAHNAPC-XTHSEXKGSA-N > 302-27-2 > 74608 > 302-27-2 > C06091 > C00001611 > 12951473; 14979521; 16293382; 16315485; 16949890; 17276394; 17327465; 18329015; 18448863; 19967988; 20717872; 20886302; 20937638; 20953393; 21277363; 21377951; 21505405; 21512442; 21782880; 9459571 $$$$