Ketcher 07131510092D 1 1.00000 0.00000 0 35 38 0 1 0 999 V2000 7.8433 -4.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9679 -4.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9679 -6.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8433 -6.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6910 -6.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5572 -6.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6910 -4.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5572 -3.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4424 -3.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2902 -3.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2902 -4.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2408 -4.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8058 -4.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2408 -3.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2902 -2.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6910 -4.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2902 -5.5253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0797 -6.5366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5572 -4.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5572 -5.5175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3753 -1.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4424 -4.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4424 -3.9984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4424 -6.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9721 -2.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8376 -1.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7032 -2.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7032 -3.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1064 -1.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2408 -2.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5689 -1.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8503 -7.5136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4346 -2.2013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5689 -0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1100 -2.7262 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:86434 > (25R)-3beta,4beta-dihydroxycholest-5-en-26-oic acid > A steroid acid resulting from stereoselective oxidation of one of the terminal methyl groups of 4β-hydroxycholesterol to the corresponding carboxylic acid. > 3 > (3beta,4beta,25R)-3,4-dihydroxycholest-5-en-26-oic acid > C27H44O4 > 432.63590 > 432.32396 > 0 > C[C@H](CCC[C@@H](C)C(O)=O)[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 > InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)19-10-11-20-18-8-9-22-24(29)23(28)13-15-27(22,4)21(18)12-14-26(19,20)3/h9,16-21,23-24,28-29H,5-8,10-15H2,1-4H3,(H,30,31)/t16-,17-,18+,19-,20+,21+,23+,24-,26-,27-/m1/s1 > YKGKKDOYGJEANO-ZOQSZFPJSA-N > 12077124 $$$$