1.0 2016-09-30 23:00:39 UTC 2020-04-22 15:11:06 UTC BMDB0002504 BMDB02504 3-Sulfodeoxycholic acid 3-Sulfodeoxycholate 3-Sulphodeoxycholate 3-Sulphodeoxycholic acid (4R)-4-[(1S,2S,5R,7R,10S,11S,14R,15R,16S)-16-Hydroxy-2-methyl-5-(sulfooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]pentanoate (4R)-4-[(1S,2S,5R,7R,10S,11S,14R,15R,16S)-16-Hydroxy-2-methyl-5-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]pentanoate (4R)-4-[(1S,2S,5R,7R,10S,11S,14R,15R,16S)-16-Hydroxy-2-methyl-5-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]pentanoic acid C23H38O7S 458.61 458.233824738 (4R)-4-[(1S,2S,5R,7R,10S,11S,14R,15R,16S)-16-hydroxy-2-methyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid (4R)-4-[(1S,2S,5R,7R,10S,11S,14R,15R,16S)-16-hydroxy-2-methyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid [H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@]2([H])[C@]1([H])[C@@]([H])(O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@]([H])(CC[C@]12C)OS(O)(=O)=O InChI=1S/C23H38O7S/c1-13(3-8-21(25)26)16-6-7-18-17-5-4-14-11-15(30-31(27,28)29)9-10-23(14,2)19(17)12-20(24)22(16)18/h13-20,22,24H,3-12H2,1-2H3,(H,25,26)(H,27,28,29)/t13-,14-,15-,16-,17+,18+,19+,20+,22-,23+/m1/s1 WSBVSABEAXNERB-BKJSLFERSA-N Solid logp 0.25 ALOGPS logs -4.83 ALOGPS logp 1.98 ChemAxon pka_strongest_acidic -1.5 ChemAxon pka_strongest_basic -0.59 ChemAxon iupac (4R)-4-[(1S,2S,5R,7R,10S,11S,14R,15R,16S)-16-hydroxy-2-methyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid ChemAxon average_mass 458.61 ChemAxon mono_mass 458.233824738 ChemAxon smiles [H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@]2([H])[C@]1([H])[C@@]([H])(O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@]([H])(CC[C@]12C)OS(O)(=O)=O ChemAxon formula C23H38O7S ChemAxon inchi InChI=1S/C23H38O7S/c1-13(3-8-21(25)26)16-6-7-18-17-5-4-14-11-15(30-31(27,28)29)9-10-23(14,2)19(17)12-20(24)22(16)18/h13-20,22,24H,3-12H2,1-2H3,(H,25,26)(H,27,28,29)/t13-,14-,15-,16-,17+,18+,19+,20+,22-,23+/m1/s1 ChemAxon inchikey WSBVSABEAXNERB-BKJSLFERSA-N ChemAxon polar_surface_area 121.13 ChemAxon refractivity 114.79 ChemAxon polarizability 49.55 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge -2 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 1245958 Specdb::MsMs 1245959 Specdb::MsMs 1245960 Specdb::MsMs 1361305 Specdb::MsMs 1361306 Specdb::MsMs 1361307 60204060