Marvin 02181317052D 42 46 0 0 1 0 999 V2000 12.3388 -6.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2158 -4.5248 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5012 -4.9373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7776 -7.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0588 -5.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7870 -4.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9549 -7.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0790 -8.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6653 -6.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3985 -6.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8948 -8.4862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1904 -7.5390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6103 -5.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7334 -6.0637 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9765 -5.2753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4902 -6.8520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2470 -7.6404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3592 -4.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6449 -5.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3592 -5.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9303 -4.9373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9303 -5.7622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6447 -6.1748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2159 -3.6998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6447 -4.5249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6447 -3.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3592 -3.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9303 -3.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5012 -5.7623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5012 -6.5873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2158 -6.1748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2158 -5.3498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5014 -3.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7869 -3.6996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5016 -2.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2161 -1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2161 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5016 -0.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7871 -1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7871 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0726 -2.4622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3582 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31 22 1 0 0 0 0 22 21 1 0 0 0 0 22 19 1 0 0 0 0 31 29 1 0 0 0 0 31 1 1 0 0 0 0 21 2 1 0 0 0 0 29 14 1 0 0 0 0 29 3 1 0 0 0 0 1 4 2 0 0 0 0 2 24 1 1 0 0 0 14 16 1 0 0 0 0 14 5 1 0 0 0 0 3 6 1 6 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 16 9 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 21 19 1 0 0 0 0 3 2 1 0 0 0 0 16 7 1 0 0 0 0 9 10 1 0 0 0 0 14 15 1 6 0 0 0 16 17 1 1 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 21 25 1 6 0 0 0 22 23 1 6 0 0 0 25 26 1 0 0 0 0 26 28 2 0 0 0 0 26 27 1 0 0 0 0 29 30 1 6 0 0 0 31 32 1 1 0 0 0 34 33 2 0 0 0 0 35 33 1 0 0 0 0 24 33 1 0 0 0 0 37 36 1 0 0 0 0 38 36 2 0 0 0 0 35 37 2 0 0 0 0 39 38 1 0 0 0 0 40 35 1 0 0 0 0 40 39 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 M END > CHEBI:72442 > sapintoxin D > A phorbol ester consisting of phorbol that is acylated at positions 12 and 13 by 2-(methylamino)benzoyl and acetyl groups respectively. > 3 > phorbol 12-(2-methylamino)benzoate 13-acetate > (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl 2-(methylamino)benzoate > C30H37NO8 > 539.61670 > 539.25192 > 0 > [H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)c1ccccc1NC)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C > InChI=1S/C30H37NO8/c1-15-11-22-28(36,24(15)34)13-18(14-32)12-20-23-27(4,5)30(23,39-17(3)33)25(16(2)29(20,22)37)38-26(35)19-9-7-8-10-21(19)31-6/h7-12,16,20,22-23,25,31-32,36-37H,13-14H2,1-6H3/t16-,20+,22-,23-,25-,28-,29-,30-/m1/s1 > UPAIGGMQTARRMN-CSSCWBSHSA-N > 80998-07-8 > 6553923 > 80998-07-8 > 11513612; 15234976; 19512879; 21542090; 2323005; 23352416; 2385570; 2912580; 7602494; 8425273 $$$$