1.0 2020-03-26 13:18:18 UTC 2020-05-11 20:28:00 UTC BMDB0109611 7alpha-Hydroxy-3-oxo-5beta-cholan-24-oic acid (5beta,7alpha)-7-Hydroxy-3-oxocholan-24-Oic acid 3-Dehydrochenodeoxycholic acid 3-Oxochenodeoxycholic acid Dehydrochenodeoxycholic acid (5b,7a)-7-Hydroxy-3-oxocholan-24-Oate (5b,7a)-7-Hydroxy-3-oxocholan-24-Oic acid (5beta,7alpha)-7-Hydroxy-3-oxocholan-24-Oate (5Β,7α)-7-hydroxy-3-oxocholan-24-Oate (5Β,7α)-7-hydroxy-3-oxocholan-24-Oic acid 3-Dehydrochenodeoxycholate 3-Oxochenodeoxycholate Dehydrochenodeoxycholate 7a-Hydroxy-3-oxo-5b-cholan-24-Oate 7a-Hydroxy-3-oxo-5b-cholan-24-Oic acid 7alpha-Hydroxy-3-oxo-5beta-cholan-24-Oate 7Α-hydroxy-3-oxo-5β-cholan-24-Oate 7Α-hydroxy-3-oxo-5β-cholan-24-Oic acid 7α-Hydroxy-3-oxo-5β-cholanic acid 3-Oxo-7α-hydroxy-5β-cholanic acid 3-Oxo-7α-hydroxycholan-24-oic acid 3-keto-7α-Hydroxy-5β-cholanic acid 7α-Hydroxy-3-oxo-5β-cholanoic acid 7a-Hydroxy-3-oxo-5b-cholanoic acid 7alpha-Hydroxy-3-oxo-5beta-cholanoic acid (4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R)-9-Hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate C24H38O4 390.564 390.277009704 (4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid (4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid 4185-00-6 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,17-,18+,19+,20-,22+,23+,24-/m1/s1 KNVADAPHVNKTEP-CIGXQKLNSA-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-oxo-5-beta-steroids 7-hydroxysteroids Carboxylic acids Cyclic alcohols and derivatives Cyclic ketones Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols 3-oxo-5-beta-steroid 3-oxosteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Cyclic ketone 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 logp 3.11 ALOGPS logs -4.41 ALOGPS logp 3.92 ChemAxon pka_strongest_acidic 4.6 ChemAxon pka_strongest_basic -0.58 ChemAxon iupac (4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid ChemAxon average_mass 390.564 ChemAxon mono_mass 390.277009704 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O ChemAxon formula C24H38O4 ChemAxon inchi InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,17-,18+,19+,20-,22+,23+,24-/m1/s1 ChemAxon inchikey KNVADAPHVNKTEP-CIGXQKLNSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 108.25 ChemAxon polarizability 45.49 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 1323580 Specdb::MsMs 1323581 Specdb::MsMs 1323582 Specdb::MsMs 1437943 Specdb::MsMs 1437944 Specdb::MsMs 1437945 Specdb::MsMs 2807588 Specdb::MsMs 2807589 Specdb::MsMs 2807590 Specdb::MsMs 2897337 Specdb::MsMs 2897338 Specdb::MsMs 2897339 Specdb::CMs 146956 Specdb::CMs 1064285 Specdb::CMs 1064287 Specdb::CMs 1064288 Specdb::CMs 1064289 Specdb::CMs 1064291 Specdb::CMs 1064293 Specdb::CMs 1064295 Specdb::CMs 1064297 Specdb::CMs 1064299 Specdb::CMs 1064301 Specdb::CMs 1064303 Specdb::CMs 1064305 Specdb::CMs 1064307 Specdb::CMs 1064309 Specdb::CMs 1064311 Specdb::CMs 1064313 Specdb::CMs 1064315 Specdb::CMs 1064317 Liver Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB111636 4447020 5283932 88097