Ketcher 10201617062D 1 1.00000 0.00000 0 37 41 0 1 0 999 V2000 17.6228 -8.0692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8824 -11.5521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3211 -10.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4721 -9.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5799 -10.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1702 -9.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5719 -11.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3369 -11.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1702 -8.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0468 -8.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4564 -11.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4721 -8.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6547 -11.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9351 -8.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0468 -10.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6710 -9.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9351 -9.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3211 -8.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0222 -6.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7335 -11.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5874 -9.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7417 -10.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8605 -8.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9351 -6.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8605 -6.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1678 -12.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1482 -12.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7880 -9.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1637 -6.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9238 -5.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6228 -7.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7738 -6.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5751 -11.8915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4721 -10.5399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3211 -9.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1702 -10.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1807 -7.5351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 1 31 1 0 0 0 20 2 1 1 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 7 1 0 0 0 5 16 1 0 0 0 5 21 1 1 0 0 6 9 1 0 0 0 6 15 1 0 0 0 7 11 1 0 0 0 7 13 1 0 0 0 7 33 1 6 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 18 2 0 0 0 10 14 1 0 0 0 10 19 1 0 0 0 12 18 1 0 0 0 13 20 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 17 1 0 0 0 14 23 1 0 0 0 14 28 1 1 0 0 15 17 1 0 0 0 16 22 1 0 0 0 19 24 1 0 0 0 19 29 1 1 0 0 20 22 1 0 0 0 23 25 1 0 0 0 24 25 1 0 0 0 24 30 1 6 0 0 31 32 1 0 0 0 4 34 1 6 0 0 3 35 1 1 0 0 6 36 1 6 0 0 10 37 1 1 0 0 M END > CHEBI:132339 > triptohypol D > A pentacyclic triterpenoid with formula C32H54O2, originally isolated from the root bark of Tripterygium hypoglaucum. > 3 > 3beta-hydroxy-11alpha-ethoxyurs-12-ene > (3beta,11alpha)-11-ethoxyurs-12-en-3-ol > C32H54O2 > 470.771 > 470.41238 > 0 > O([C@H]1[C@]2([C@]([C@]3(C([C@]4([C@@](CC3)(CC[C@H]([C@@H]4C)C)C)[H])=C1)C)(CC[C@@]5([C@@]2(CC[C@H](O)C5(C)C)C)[H])C)[H])CC > InChI=1S/C32H54O2/c1-10-34-23-19-22-26-21(3)20(2)11-14-29(26,6)17-18-31(22,8)32(9)16-12-24-28(4,5)25(33)13-15-30(24,7)27(23)32/h19-21,23-27,33H,10-18H2,1-9H3/t20-,21+,23-,24+,25+,26+,27-,29-,30+,31-,32-/m1/s1 > LQLVWNVASQPJTG-VYOOLRBWSA-N > 8525025 > 10746886 $$$$