5284279 CDK 1203211123 34 37 0 0 0 0 0 0 0 0999 V2000 5.3849 0.7364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -3.0193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0993 -0.5011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0993 -1.3261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3849 -1.7386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6703 -1.3261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9196 -1.7443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8799 -0.2497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3849 -0.0886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6703 -0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8799 -1.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9130 -2.6036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3981 -2.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3614 -0.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6572 -3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0993 0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 -1.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1363 0.5344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9259 -0.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 -3.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3729 -1.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9435 0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3661 -2.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5852 1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1998 1.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0070 1.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2633 2.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0706 2.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7124 3.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1735 -2.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9948 -2.0845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2777 -0.9755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5727 -0.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9157 -3.3049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 6 0 0 0 2 23 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 1 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 30 1 6 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 1 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 32 1 6 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 1 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 33 1 6 0 0 0 9 10 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 12 34 1 1 0 0 0 13 15 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 6 0 0 0 20 23 1 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 M END > CHEBI:186816 > 12alpha-Hydroxy-5beta-cholestan-3-one > 2 > (5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one > C27H46O2 > 402.663 > 402.34978 > 0 > O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(CC(=O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCC(C)C)C)[H])[H])C > InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)13-14-26(19,4)24(21)16-25(29)27(22,23)5/h17-19,21-25,29H,6-16H2,1-5H3/t18-,19-,21+,22-,23+,24+,25+,26+,27-/m1/s1 > PYSPHEIDGAOOHX-YYHBMGPISA-N > LMST04030125 $$$$