2.0 2015-09-08 17:48:41 -0600 2015-09-08 17:48:41 -0600 ECMDB24044 M2MDB006161 12-Ketodeoxycholic acid 12-Ketodeoxycholate 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 [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 logp 3.78 ALOGPS logs -4.49 ALOGPS solubility 1.26e-02 g/l 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 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 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