Ketcher 05011816192D 1 1.00000 0.00000 0 35 39 0 1 0 999 V2000 15.6907 -22.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6907 -21.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8402 -22.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1049 -22.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9554 -22.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1049 -23.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5755 -20.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2201 -24.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8402 -20.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4261 -21.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8402 -23.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9554 -21.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5755 -22.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2201 -22.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9554 -24.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5755 -19.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3354 -23.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4261 -22.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4261 -19.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3109 -20.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3354 -22.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3109 -19.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7589 -23.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8402 -22.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1049 -21.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 -25.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5591 -25.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4508 -24.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4261 -20.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5414 -21.8054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1049 -24.9698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9554 -23.4387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9084 -18.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9292 -18.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2822 -23.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 13 1 1 0 0 0 1 23 1 6 0 0 7 2 1 0 0 0 9 2 2 0 0 0 5 3 1 0 0 0 11 3 1 0 0 0 3 24 1 1 0 0 5 4 1 0 0 0 14 4 1 0 0 0 4 25 1 1 0 0 6 4 1 0 0 0 12 5 1 0 0 0 5 32 1 6 0 0 15 6 1 0 0 0 8 6 1 0 0 0 6 31 1 6 0 0 16 7 1 0 0 0 7 30 1 1 0 0 10 7 1 0 0 0 17 8 1 0 0 0 26 8 1 0 0 0 8 27 1 1 0 0 12 9 1 0 0 0 18 10 1 0 0 0 20 10 1 0 0 0 10 29 1 1 0 0 15 11 1 0 0 0 18 13 1 0 0 0 21 14 1 0 0 0 19 16 1 0 0 0 17 28 1 1 0 0 21 17 1 0 0 0 22 19 1 0 0 0 22 20 1 0 0 0 33 19 1 0 0 0 34 19 1 0 0 0 18 35 1 6 0 0 M END > CHEBI:140655 > 16alpha-hydroxy-beta-amyrin > 2 > 16alpha-hydroxy-beta-amyrin > C30H50O2 > 442.718 > 442.38108 > 0 > [C@@]12(C([C@@]3(CC(CC[C@@]3([C@@H](C1)O)C)(C)C)[H])=CC[C@]4([C@]2(CC[C@@]5([C@@]4(CC[C@@H](C5(C)C)O)C)[H])C)[H])C > InChI=1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24+,27-,28-,29+,30+/m0/s1 > VLRYIIPJIVGFIV-PXCMFJNASA-N > CPD-20420 > 25578277 $$$$