1.0 2016-09-30 22:28:41 UTC 2020-04-22 15:02:58 UTC BMDB0000328 BMDB00328 12-Ketodeoxycholic acid 12-Ketodeoxycholate (3a,5b)-3-Hydroxy-12-oxo-cholan-24-Oate (3a,5b)-3-Hydroxy-12-oxo-cholan-24-Oic acid (3alpha,5beta)-3-Hydroxy-12-oxo-cholan-24-Oate (3alpha,5beta)-3-Hydroxy-12-oxo-cholan-24-Oic acid 12-Dehydrodeoxycholate 12-Dehydrodeoxycholic acid 12-Ketolithocholate 12-Ketolithocholic acid 12-oxo-3a-Hydroxy-5b-cholanate 12-oxo-3a-Hydroxy-5b-cholanic acid 12-Oxolithocholate 12-Oxolithocholic acid 3a-Hydroxy-12-oxo-5b-cholan-24-Oate 3a-Hydroxy-12-oxo-5b-cholan-24-Oic acid 3a-Hydroxy-12-oxo-5b-cholanate 3a-Hydroxy-12-oxo-5b-cholanic acid 3a-Hydroxy-12-oxo-5b-cholanoate 3a-Hydroxy-12-oxo-5b-cholanoic acid 3-Hydroxy-12-ketocholanoic acid 12-Ketolithocholic acid, (3beta,5beta)-isomer 3 alpha-Hydroxy-12-keto-5 beta-cholanoic acid (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-Hydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate C24H38O4 390.5561 390.277009704 (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid 12-ketolithocholic acid 5130-29-0 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 CVNYHSDFZXHMMJ-VPUMZWJWSA-N belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Monohydroxy bile acids, alcohols and derivatives 3-alpha-hydroxysteroids Carboxylic acids Cyclic alcohols and derivatives Hydrocarbon derivatives Ketones Monocarboxylic acids and derivatives Organic oxides Oxosteroids Secondary alcohols 12-oxosteroid 3-alpha-hydroxysteroid 3-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Ketone Monocarboxylic acid or derivatives Monohydroxy bile acid, alcohol, or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Secondary alcohol Aliphatic homopolycyclic compounds C24 bile acids, alcohols, and derivatives Solid logp 3.78 ALOGPS logs -4.49 ALOGPS logp 4.35 ChemAxon pka_strongest_acidic 4.56 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid ChemAxon average_mass 390.5561 ChemAxon mono_mass 390.277009704 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C)[C@H](C)CCC(O)=O ChemAxon formula C24H38O4 ChemAxon inchi InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 ChemAxon inchikey CVNYHSDFZXHMMJ-VPUMZWJWSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 108.37 ChemAxon polarizability 45.52 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 28589 Specdb::MsMs 28590 Specdb::MsMs 28591 Specdb::MsMs 35147 Specdb::MsMs 35148 Specdb::MsMs 35149 Specdb::MsMs 2245308 Specdb::MsMs 2246924 Specdb::MsMs 2247383 Specdb::MsMs 2249337 Specdb::MsMs 2700346 Specdb::MsMs 2700347 Specdb::MsMs 2700348 Specdb::MsMs 3004917 Specdb::MsMs 3004918 Specdb::MsMs 3004919 Specdb::CMs 21191 Specdb::CMs 37434 Specdb::CMs 161239 Specdb::CMs 1058548 Specdb::CMs 1058550 Specdb::CMs 1058552 Specdb::CMs 1058554 Specdb::CMs 1058555 Specdb::CMs 1058558 Specdb::CMs 1058560 Specdb::CMs 1058562 Specdb::CMs 1058564 Specdb::CMs 1058566 Specdb::CMs 1058568 FDB021953 2338365 3080612 803536 5317 Suzuki, Yoshinori; Okamura, Akio; Shimomura, Kazuo; Suzuki, Tadayuki. Purification of bile acids. Jpn. Kokai Tokkyo Koho (1985), 6 pp.