Marvin 02050716502D 34 37 0 0 1 0 999 V2000 -2.1733 -0.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8959 -0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8959 -1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 -2.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4736 -1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 -2.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4736 -0.8118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7587 0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6718 0.3930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6718 -0.4151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4565 -0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9228 -0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4565 0.6494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6718 1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4736 -0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6718 -1.2469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 1.0539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6291 -2.0818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 -0.4151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7587 -1.2405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 1.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0279 -0.8118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0279 0.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3144 1.4968 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3144 0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 1.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4565 1.4968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0289 1.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5999 1.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0279 -1.6509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6866 -2.0634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0279 0.8130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0279 1.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 0 0 0 13 9 1 0 0 0 0 33 9 1 0 0 0 0 9 14 1 1 0 0 0 22 10 1 0 0 0 0 11 10 1 0 0 0 0 10 16 1 6 0 0 0 8 19 1 0 0 0 0 7 19 1 0 0 0 0 22 19 1 0 0 0 0 31 22 1 0 0 0 0 5 7 1 0 0 0 0 7 15 1 1 0 0 0 1 7 1 0 0 0 0 12 13 1 0 0 0 0 28 13 1 0 0 0 0 13 17 1 6 0 0 0 8 33 1 0 0 0 0 12 11 1 0 0 0 0 6 31 1 0 0 0 0 4 5 2 0 0 0 0 6 5 1 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 3 2 1 0 0 0 0 3 18 2 0 0 0 0 19 20 1 6 0 0 0 28 21 1 6 0 0 0 22 23 1 1 0 0 0 27 24 1 0 0 0 0 30 24 1 0 0 0 0 25 30 1 0 0 0 0 26 25 1 0 0 0 0 29 25 1 0 0 0 0 27 28 1 0 0 0 0 31 32 1 6 0 0 0 33 34 1 6 0 0 0 M END > CHEBI:28477 > 7alpha,12alpha-dihydroxycholest-4-en-3-one > 3 > CHEBI:2289; CHEBI:20797 > 7-alpha,12-alpha-dihydroxycholest-4-en-3-one; 7alpha,12alpha-Dihydroxycholest-4-en-3-one; 7alpha,12alpha-Dihydroxy-4-cholesten-3-one; 4-cholesten-7alpha,12alpha-diol-3-one > 7alpha,12alpha-dihydroxycholest-4-en-3-one > C27H44O3 > 416.63646 > 416.32905 > 0 > [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)C > InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 > UQPYXHJTHPHOMM-NIBOIBLTSA-N > 1254-03-1 > C05457 > LMST04030114 $$$$