Marvin 06141316582D 35 40 0 0 1 0 999 V2000 8.5769 -7.3324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5804 -8.1575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8658 -6.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2913 -7.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2913 -6.9267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8658 -8.5598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1557 -7.3255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8728 -6.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2982 -6.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0817 -6.7121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1592 -8.1506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4413 -6.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1488 -6.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5872 -5.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6597 -5.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7955 -7.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8793 -6.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4413 -8.5598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7268 -7.3255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5942 -4.8673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3309 -5.1755 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7268 -8.1506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7199 -8.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0090 -7.7415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0022 -4.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0839 -4.8467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5780 -5.5044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8804 -7.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4592 -9.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -8.9862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9952 -6.9025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9122 -8.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6476 -9.3629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6522 -9.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1431 -10.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 6 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 1 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 1 0 0 0 10 17 1 6 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 6 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 2 0 0 0 0 21 27 2 0 0 0 0 2 4 1 6 0 0 0 7 11 1 0 0 0 0 9 14 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 5 28 1 1 0 0 0 6 29 1 6 0 0 0 11 30 1 6 0 0 0 19 31 1 6 0 0 0 22 32 1 6 0 0 0 6 33 1 0 0 0 0 1 2 1 0 0 0 0 18 34 1 0 0 0 0 34 33 1 0 0 0 0 1 3 1 0 0 0 0 34 35 2 0 0 0 0 M END > CHEBI:5607 > hallactone B > A diterpenoid that is a organic heterohexacyclic compound consisting of lactone and epoxide ring systems. It is isolated from Podocarpus macrophyllus. > 3 > (4R,4aS,5aR,5bS,5cR,7aR,7bR,8aS,9aS)-4-[(2R)-2-hydroxy-1-(methylsulfonyl)propan-2-yl]-7a,9a-dimethyl-5a,5b,5c,7a,7b,8a,9,9a-octahydro-2H,7H-oxireno[4,5][2]benzofuro[7,1-fg]oxireno[i]isochromene-2,7-dione > C20H24O9S > 440.46400 > 440.11410 > 0 > [H][C@]12C[C@]3(C)C4=CC(=O)O[C@]([H])([C@@](C)(O)CS(C)(=O)=O)[C@]44O[C@@H]4[C@@]4([H])OC(=O)[C@@](C)([C@@]1([H])O2)[C@@]34[H] > InChI=1S/C20H24O9S/c1-17-6-8-13(26-8)19(3)12(17)11(28-16(19)22)14-20(29-14)9(17)5-10(21)27-15(20)18(2,23)7-30(4,24)25/h5,8,11-15,23H,6-7H2,1-4H3/t8-,11-,12+,13-,14+,15+,17+,18-,19+,20-/m0/s1 > AVQGMZMZZORTNF-KTFIAZJISA-N > 35470-59-8 > 9737242 > C09105 > C00000277 $$$$