Ketcher 10202011392D 1 1.00000 0.00000 0 32 35 0 1 0 999 V2000 12.0811 0.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0811 -0.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3510 -0.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2349 -1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4954 -1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0307 0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2349 0.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3510 0.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0307 -1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6043 -0.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2349 -2.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4954 -2.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3510 -2.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0307 1.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0811 1.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4947 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6399 -0.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7701 1.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9146 2.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6399 -2.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1188 2.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7654 -1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7654 -2.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0905 -1.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2442 -0.2882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3510 -1.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9051 0.9812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5001 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5001 0.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3558 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9981 -2.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6257 2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 6 1 0 0 0 1 7 1 0 0 0 1 15 1 1 0 0 4 2 1 0 0 0 2 9 1 0 0 0 2 24 1 6 0 0 3 8 1 0 0 0 5 3 1 0 0 0 3 4 1 0 0 0 3 26 1 6 0 0 4 11 1 0 0 0 4 25 1 1 0 0 12 5 1 0 0 0 5 16 1 1 0 0 5 17 1 0 0 0 6 10 1 0 0 0 6 14 1 0 0 0 6 27 1 6 0 0 8 7 1 0 0 0 10 9 1 0 0 0 11 13 2 0 0 0 12 20 2 0 0 0 12 13 1 0 0 0 14 19 1 0 0 0 14 21 1 6 0 0 22 17 1 0 0 0 19 18 1 0 0 0 32 18 1 0 0 0 23 20 1 0 0 0 23 22 1 0 0 0 23 31 2 0 0 0 28 32 1 0 0 0 29 28 1 0 0 0 30 28 1 0 0 0 M END > CHEBI:157665 > cholest-4,6-dien-3-one > 2 > cholest-4,6-dien-3-one > C27H42O > 382.632 > 382.32357 > 0 > [C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC(CC4)=O)C=C3)C)[H])[H])(CC[C@@]2([C@@H](CCCC(C)C)C)[H])[H])C > InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,17-19,22-25H,6-8,11-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 > XIWMRKFKSRYSIJ-GYKMGIIDSA-N > 28482186 $$$$