Marvin 08011217092D 27 30 0 0 1 0 999 V2000 16.6497 -5.1829 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9076 -5.5424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.3940 -5.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1637 -4.5384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5386 -4.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3374 -4.9463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7246 -6.3469 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1126 -5.7619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5782 -6.3455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.0393 -5.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9897 -4.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8047 -3.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7276 -4.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5195 -5.0574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2386 -6.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9190 -6.5310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3203 -5.9860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0641 -6.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5033 -5.1816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3686 -3.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8815 -7.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1084 -5.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3476 -8.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7685 -5.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4882 -6.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6242 -6.7548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1099 -4.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 1 0 0 0 9 3 1 6 0 0 0 3 10 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 6 0 0 0 5 13 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 1 0 0 0 7 15 1 0 0 0 0 7 16 1 1 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 13 20 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 17 26 1 6 0 0 0 19 22 1 0 0 0 0 19 27 1 6 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 M END > CHEBI:5922 > ingenol > A tetracyclic diterpenoid that is 1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one substituted at positions 5, 5a and 6 by hydroxy groups, positions 1, 1, 7 and 9 by methyl groups, position 4 by a hydroxymethyl group and position 1 by an oxo group (the 1aR,2S,5R,5aR,6S,8aS,9R,10aR diastereomer). > 3 > (1aR,2S,5R,5aR,6S,8aS,9R,10aR)-5,5a,6-trihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one > C20H28O5 > 348.43330 > 348.19367 > 0 > [H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](O)[C@@]3(O)[C@H](O)C(CO)=C[C@H](C4=O)[C@]1([H])C2(C)C > InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12+,13-,14+,15+,16-,19+,20-/m1/s1 > VEBVPUXQAPLADL-POYOOMFHSA-N > 30220-46-3 > 2017351 > 30220-46-3 > C09112 > C00003439 $$$$