Ketcher 10241615382D 1 1.00000 0.00000 0 37 41 0 1 0 999 V2000 6.8670 -7.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8670 -8.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7451 -8.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7451 -6.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6232 -7.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6188 -8.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4930 -8.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3769 -8.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5016 -6.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3764 -7.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3973 -5.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5081 -5.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2722 -5.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2552 -6.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1190 -7.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0053 -6.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1531 -5.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0169 -5.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9000 -5.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9266 -4.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0627 -3.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1720 -4.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7462 -9.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9874 -9.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9868 -8.9660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5675 -6.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4150 -6.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1476 -6.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0699 -4.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7681 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0880 -2.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2620 -7.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9731 -2.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2280 -2.4077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9355 -3.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6188 -9.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5016 -7.9308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17 18 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 9 10 1 0 0 0 3 6 1 0 0 0 5 4 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 5 6 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 9 12 1 0 0 0 2 25 1 1 0 0 10 14 1 0 0 0 5 26 1 1 0 0 13 11 2 0 0 0 10 27 1 1 0 0 11 12 1 0 0 0 17 28 1 1 0 0 13 14 1 0 0 0 18 29 1 1 0 0 1 2 1 0 0 0 19 30 1 6 0 0 1 4 1 0 0 0 21 31 1 0 0 0 2 3 1 0 0 0 5 9 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 32 1 6 0 0 15 16 1 0 0 0 16 18 1 0 0 0 31 33 1 0 0 0 31 34 2 0 0 0 21 35 1 1 0 0 6 36 1 6 0 0 9 37 1 6 0 0 M END > CHEBI:132370 > triptotriterpenic acid A > A pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium hypoglaucum. > 3 > 3beta,22alpha-dihydroxyolean-12-en-29-oic acid; 3,22-Dihydroxyolean-12-en-29-oic acid > (3beta,22alpha)-3,22-dihydroxyolean-12-en-29-oic acid > C30H48O4 > 472.701 > 472.35526 > 0 > C1[C@H](O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@]4(C[C@@](C[C@@H]5O)(C(O)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C > InChI=1S/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23-,26-,27+,28-,29+,30+/m0/s1 > JTBGJQZJEYVBJZ-YLXTXNMFSA-N > 100897-87-8 > 5857675 > 100897-87-8 > 535601 > 12713415; 14993759 $$$$