1.0 2020-03-26 13:17:10 UTC 2020-05-11 20:43:09 UTC BMDB0109595 7alpha-Hydroxy-3-oxo-4-cholestenoate 7-Hoca 7a-Hydroxy-3-oxo-4-cholestenoate 7a-Hydroxy-3-oxo-4-cholestenoic acid 7alpha-Hydroxy-3-oxo-4-cholestenoic acid 7Α-hydroxy-3-oxo-4-cholestenoate 7Α-hydroxy-3-oxo-4-cholestenoic acid 7 alpha-Hydroxy-3-oxo-4-cholestenoic acid (7Α)-7-hydroxy-3-oxocholest-4-en-26-Oic acid (7Α)-7-hydroxy-3-oxocholest-4-en-26-Oate 7Α-hydroxy-3-oxocholest-4-en-26-Oic acid (7alpha)-7-Hydroxy-3-oxocholest-4-en-26-Oic acid (7alpha)-7-Hydroxy-3-oxocholest-4-en-26-Oate 7alpha-Hydroxy-3-oxocholest-4-en-26-Oic acid 7-alpha-Hydroxy-3-oxo-4-cholestenoate 7alpha-Hydroxy-3-oxo-4-cholestenoate C27H42O4 430.629 430.308309832 (6R)-6-[(1S,2R,9R,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-methylheptanoic acid (6R)-6-[(1S,2R,9R,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-methylheptanoic acid 115538-85-7 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C(O)=O InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/t16-,17?,20-,21+,22+,23-,24+,26+,27-/m1/s1 SATGKQGFUDXGAX-MYWFJNCASA-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 delta-4-steroids 7-hydroxysteroids Carboxylic acids Cyclic alcohols and derivatives Cyclohexenones Delta-4-steroids Hydrocarbon derivatives Hydroxy fatty acids Medium-chain fatty acids Monocarboxylic acids and derivatives Organic oxides Secondary alcohols Steroid acids 3-oxo-delta-4-steroid 3-oxosteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Cyclic ketone Cyclohexenone Delta-4-steroid Fatty acyl Hydrocarbon derivative Hydroxy fatty acid Hydroxysteroid Ketone Medium-chain fatty acid Monocarboxylic acid or derivatives Monohydroxy bile acid, alcohol, or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Secondary alcohol Steroid acid Aliphatic homopolycyclic compounds bile acid logp 4.05 ALOGPS logs -5.06 ALOGPS logp 5.31 ChemAxon pka_strongest_acidic 4.83 ChemAxon pka_strongest_basic -0.64 ChemAxon iupac (6R)-6-[(1S,2R,9R,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-methylheptanoic acid ChemAxon average_mass 430.629 ChemAxon mono_mass 430.308309832 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C(O)=O ChemAxon formula C27H42O4 ChemAxon inchi InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/t16-,17?,20-,21+,22+,23-,24+,26+,27-/m1/s1 ChemAxon inchikey SATGKQGFUDXGAX-MYWFJNCASA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 122.85 ChemAxon polarizability 51.45 ChemAxon rotatable_bond_count 6 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::CMs 135124 Specdb::CMs 142858 Specdb::NmrOneD 254168 Specdb::NmrOneD 254169 Specdb::NmrOneD 254170 Specdb::NmrOneD 254171 Specdb::NmrOneD 254172 Specdb::NmrOneD 254173 Specdb::NmrOneD 254174 Specdb::NmrOneD 254175 Specdb::NmrOneD 254176 Specdb::NmrOneD 254177 Specdb::NmrOneD 254178 Specdb::NmrOneD 254179 Specdb::NmrOneD 254180 Specdb::NmrOneD 254181 Specdb::NmrOneD 254182 Specdb::NmrOneD 254183 Specdb::NmrOneD 254184 Specdb::NmrOneD 254185 Specdb::NmrOneD 254186 Specdb::NmrOneD 254187 Specdb::MsMs 1230016 Specdb::MsMs 1230017 Specdb::MsMs 1230018 Specdb::MsMs 1345564 Specdb::MsMs 1345565 Specdb::MsMs 1345566 Specdb::MsMs 3044692 Specdb::MsMs 3044693 Specdb::MsMs 3044694 Specdb::MsMs 3099484 Specdb::MsMs 3099485 Specdb::MsMs 3099486 Placenta 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 2338765 3081085 C17337 83036