Ketcher 08031510592D 1 1.00000 0.00000 0 35 38 0 1 0 999 V2000 6.3781 -6.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3781 -5.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7930 -4.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9313 -5.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5164 -6.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 -5.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5164 -4.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 -6.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9313 -6.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7930 -6.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5164 -3.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3781 -3.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1861 -4.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7710 -4.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 -4.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2398 -4.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2398 -3.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2398 -2.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9097 -2.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0479 -1.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6332 -2.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6332 -3.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4948 -1.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3243 -1.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1861 -2.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7712 -1.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1861 -3.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0479 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 -6.5930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1941 -7.1504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2398 -5.5980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2905 -7.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2955 -7.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3005 -7.4547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7930 -8.3164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 16 2 1 0 0 0 4 3 1 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 6 15 1 1 0 0 2 7 2 0 0 0 7 6 1 0 0 0 7 11 1 0 0 0 6 8 1 0 0 0 8 5 1 0 0 0 9 4 1 0 0 0 9 29 1 1 0 0 8 10 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 17 12 1 0 0 0 16 13 1 0 0 0 14 13 1 0 0 0 27 14 1 0 0 0 16 17 1 0 0 0 17 27 1 0 0 0 17 18 1 1 0 0 19 20 1 0 0 0 19 26 1 0 0 0 25 20 1 0 0 0 21 26 1 0 0 0 23 21 1 0 0 0 21 22 1 0 0 0 25 24 1 6 0 0 27 25 1 0 0 0 27 28 1 6 0 0 8 30 1 6 0 0 16 31 1 6 0 0 10 32 1 1 0 0 10 33 1 6 0 0 33 34 1 0 0 0 33 35 2 0 0 0 M CHG 1 34 -1 M END > CHEBI:87047 > 3beta-hydroxy-4beta-methyl-5alpha-cholest-8-ene-4alpha-carboxylate > A steroid acid anion that is the conjugate base of 3β-hydroxy-4β-methyl-5α-cholest-8-ene-4α-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. > 3 > 4alpha-carboxy-4beta-methyl-5alpha-cholest-8-en-3beta-ol(1-); 4-alpha-carboxy-4-beta-methyl-5-alpha-cholest-8-en-3-beta-ol > (3beta,4alpha,5alpha)-3-hydroxy-4-methylcholest-8-ene-4-carboxylate > C29H47O3 > 443.68220 > 443.35307 > -1 > CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)([C@@H]1CC3)C([O-])=O > InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h18-19,21-22,24-25,30H,7-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1 > GLCDBDRQLZKKOJ-LJAIZBFVSA-M > CPD-8613 $$$$