Ketcher 06011512292D 1 1.00000 0.00000 0 37 41 0 0 0 999 V2000 8.1860 -6.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0550 -6.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4628 -6.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3219 -6.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4578 -7.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2779 -4.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0702 -5.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5987 -8.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0252 -5.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2127 -3.7089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1521 -2.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6412 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1809 -7.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -6.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7346 -7.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5987 -6.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3117 -8.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3269 -5.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2061 -4.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6012 -5.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1819 -2.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7346 -6.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8594 -1.9909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8706 -8.3224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1758 -5.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0449 -7.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4527 -5.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3117 -7.3219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0652 -4.3406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -9.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7297 -8.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4527 -8.8226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9853 -4.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5200 -4.1839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0036 -7.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1377 -8.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0024 -6.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 7 1 0 0 0 10 6 1 0 0 0 11 10 1 0 0 0 12 6 1 0 0 0 13 1 1 0 0 0 14 2 1 0 0 0 15 8 1 0 0 0 16 3 1 0 0 0 17 13 1 0 0 0 18 4 1 0 0 0 19 7 1 0 0 0 20 14 1 0 0 0 21 12 2 0 0 0 22 16 1 0 0 0 23 11 2 0 0 0 15 24 1 6 0 0 1 25 1 1 0 0 2 26 1 6 0 0 3 27 1 1 0 0 4 28 1 6 0 0 7 29 1 1 0 0 17 5 1 0 0 0 18 19 1 0 0 0 9 20 1 0 0 0 15 22 1 0 0 0 21 11 1 0 0 0 8 30 1 0 0 0 2 1 1 0 0 0 8 31 1 0 0 0 3 4 1 0 0 0 5 32 1 6 0 0 4 1 1 0 0 0 6 33 1 1 0 0 5 3 1 0 0 0 9 34 1 6 0 0 6 9 1 0 0 0 24 35 1 0 0 0 7 2 1 0 0 0 35 36 1 0 0 0 8 5 1 0 0 0 35 37 2 0 0 0 M END > CHEBI:70263 > aglaiabbreviatin B > A tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. > 3 > rel-(3alpha,5alpha)-4,4,8,14-tetramethyl-24-oxo-20,24-epoxy-18-norchol-22-en-3-yl acetate > C29H44O4 > 456.65730 > 456.32396 > 0 > CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H](CC[C@@]32C)[C@@]2(C)OC(=O)C=C2)C1(C)C > InChI=1S/C29H44O4/c1-18(30)32-23-12-14-26(4)21(25(23,2)3)11-16-28(6)22(26)9-8-19-20(10-15-27(19,28)5)29(7)17-13-24(31)33-29/h13,17,19-23H,8-12,14-16H2,1-7H3/t19-,20+,21+,22-,23-,26+,27-,28-,29+/m1/s1 > QTFVCZBNOHEKLA-LKJFLBAOSA-N > 21155749 > 21087017 $$$$