10650360 CDK 0602212313 41 43 0 0 0 0 0 0 0 0999 V2000 7.3125 -0.3329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8918 -1.2037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5404 -1.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2439 -1.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3126 0.3967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8884 0.8092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8884 -0.0158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1738 1.2217 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4594 -0.0158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4594 0.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 1.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1738 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 -0.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8884 1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3125 1.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1738 2.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1145 -0.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9748 -0.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7733 -0.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6814 -0.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6626 0.3967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9147 -1.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4876 0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1238 -1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4594 2.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1406 -1.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7147 -1.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4876 1.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4876 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4594 3.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6523 -2.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2767 -0.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0030 -3.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7449 3.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1738 3.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1254 -0.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5314 -3.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8249 -3.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0361 -0.1968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 12 2 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 6 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 6 0 0 0 8 10 1 0 0 0 0 8 16 1 6 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 20 1 6 0 0 0 11 15 1 0 0 0 0 13 19 2 0 0 0 0 15 21 1 0 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 24 1 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 6 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 24 32 1 0 0 0 0 25 31 2 0 0 0 0 26 33 2 0 0 0 0 31 35 1 0 0 0 0 31 36 1 0 0 0 0 32 34 2 0 0 0 0 33 37 1 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 34 40 1 0 0 0 0 M END > CHEBI:176026 > Oxepahyperforin > 2 > (1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-1,3,13-tris(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione > C35H52O5 > 552.796 > 552.38147 > 0 > O1C=2[C@@]3([C@@]([C@H](C[C@@](C3=O)(C(=O)C2CC=C(C)C)CC=C(C)C)CC=C(C)C)(CC[C@]1(C(O)(C)C)[H])C)C(=O)C(C)C > InChI=1S/C35H52O5/c1-21(2)12-14-25-20-34(19-16-23(5)6)29(37)26(15-13-22(3)4)30-35(31(34)38,28(36)24(7)8)33(25,11)18-17-27(40-30)32(9,10)39/h12-13,16,24-25,27,39H,14-15,17-20H2,1-11H3/t25-,27-,33+,34+,35-/m0/s1 > SUFKQAGGNFAGTD-UXLXDXPVSA-N $$$$