2.0 2015-09-08 17:48:40 -0600 2016-09-13 16:35:33 -0600 ECMDB24039 M2MDB006156 3a,4b,7a-Trihydroxy-5b-cholanoic acid 3a,4b,7a-Trihydroxy-5b-cholanoate (4S)-4-[(1S,2R,5R,6R,7S,9R,10S,11S,15R)-5,6,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid 3,4,7-trihydroxycholanoic acid logp 2.11 ALOGPS logs -3.78 ALOGPS solubility 6.79e-02 g/l ALOGPS logp 2.72 ChemAxon pka_strongest_acidic 4.6 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (4S)-4-[(1S,2R,5R,6R,7S,9R,10S,11S,15R)-5,6,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid ChemAxon polar_surface_area 97.99 ChemAxon refractivity 110.56 ChemAxon polarizability 47.05 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9608 Specdb::CMs 37428 Specdb::CMs 167928 Specdb::CMs 1058327 Specdb::CMs 1058329 Specdb::CMs 1058332 Specdb::CMs 1058334 Specdb::CMs 1058336 Specdb::CMs 1058338 Specdb::CMs 1058340 Specdb::CMs 1058342 Specdb::CMs 1058344 Specdb::CMs 1058346 Specdb::CMs 1058347 Specdb::CMs 1058350 Specdb::CMs 1058352 Specdb::CMs 1058353 Specdb::CMs 1058356 Specdb::CMs 1058358 Specdb::CMs 1058360 Specdb::CMs 1058362 Specdb::CMs 1058364 Specdb::CMs 1058366 Specdb::CMs 1058367 Specdb::CMs 1058370 Specdb::MsMs 23915 Specdb::MsMs 23916 Specdb::MsMs 23917 Specdb::MsMs 30713 Specdb::MsMs 30714 Specdb::MsMs 30715 Specdb::MsMs 2820012 Specdb::MsMs 2820013 Specdb::MsMs 2820014 Specdb::MsMs 2889649 Specdb::MsMs 2889650 Specdb::MsMs 2889651