Ketcher 07131509452D 1 1.00000 0.00000 0 35 38 0 1 0 999 V2000 -2.6235 -0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4957 -0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4957 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6235 -2.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9158 -2.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 -0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9158 0.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0337 0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 0.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 -0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7582 -0.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 -0.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7582 0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 -1.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3807 -2.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9158 -0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9158 -1.4974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8958 2.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0337 -0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0337 0.0162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0337 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4832 1.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3456 2.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2081 1.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2081 0.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6206 2.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7582 1.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0706 2.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6165 -3.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9332 1.8068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0706 3.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6242 1.2838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 10 1 0 0 0 14 10 1 0 0 0 9 10 1 0 0 0 10 15 1 1 0 0 22 11 1 0 0 0 12 11 1 0 0 0 11 17 1 6 0 0 8 19 1 0 0 0 7 19 1 0 0 0 22 19 1 0 0 0 24 22 1 0 0 0 5 7 1 0 0 0 7 16 1 1 0 0 1 7 1 0 0 0 13 14 1 0 0 0 30 14 1 0 0 0 8 9 1 0 0 0 13 12 1 0 0 0 6 24 1 0 0 0 4 5 1 0 0 0 6 5 2 0 0 0 2 1 1 0 0 0 3 4 1 0 0 0 3 2 1 0 0 0 3 18 1 1 0 0 19 20 1 6 0 0 30 21 1 6 0 0 22 23 1 1 0 0 29 25 1 0 0 0 26 25 1 0 0 0 27 26 1 0 0 0 27 28 1 6 0 0 31 27 1 0 0 0 29 30 1 0 0 0 4 32 1 1 0 0 31 33 1 0 0 0 31 34 2 0 0 0 14 35 1 6 0 0 M END > CHEBI:86115 > (25R)-3beta,4beta-dihydroxycholest-5-en-26-al > A 26-oxo steroid resulting from the oxidation of the terminal methyl group of 4β,26-dihydroxycholesterol to the corresponding aldehyde. > 3 > (25R)-3beta,4beta-dihydroxycholest-5-en-26-al > (3beta,4beta,25R)-3,4-dihydroxycholest-5-en-26-al > C27H44O3 > 416.63650 > 416.32905 > 0 > C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O > InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)20-10-11-21-19-8-9-23-25(30)24(29)13-15-27(23,4)22(19)12-14-26(20,21)3/h9,16-22,24-25,29-30H,5-8,10-15H2,1-4H3/t17-,18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1 > MHAIQEGJDLCDNU-KUYJPBLDSA-N > 12077124 $$$$