2.0 2015-09-08 17:48:25 -0600 2015-09-08 17:48:25 -0600 ECMDB24016 M2MDB006133 Taurocholic acid Taurocholate C26H45NO7S 515.703 515.291673489 2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid 2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethanesulfonic acid [H][C@@]12C[C@H](O)CCC1(C)C1C[C@H](O)C3(C)C(CCC3C1[C@H](O)C2)C(C)CCC(=O)NCCS(O)(=O)=O InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16-,17+,18?,19?,20?,21+,22-,24?,25?,26?/m0/s1 WBWWGRHZICKQGZ-BKXUXKPJSA-N logp 0.79 ALOGPS logs -3.83 ALOGPS solubility 7.71e-02 g/l ALOGPS logp -0.24 ChemAxon pka_strongest_acidic -0.88 ChemAxon pka_strongest_basic -0.053 ChemAxon iupac 2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid ChemAxon average_mass 515.703 ChemAxon mono_mass 515.291673489 ChemAxon smiles [H][C@@]12C[C@H](O)CCC1(C)C1C[C@H](O)C3(C)C(CCC3C1[C@H](O)C2)C(C)CCC(=O)NCCS(O)(=O)=O ChemAxon formula C26H45NO7S ChemAxon inchi InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16-,17+,18?,19?,20?,21+,22-,24?,25?,26?/m0/s1 ChemAxon inchikey WBWWGRHZICKQGZ-BKXUXKPJSA-N ChemAxon polar_surface_area 144.16 ChemAxon refractivity 132.19 ChemAxon polarizability 57.36 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1047184 Specdb::CMs 1047186 Specdb::CMs 1047187 Specdb::CMs 1047189 Specdb::CMs 1047191 Specdb::CMs 1047194 Specdb::CMs 1047196 Specdb::CMs 1047198 Specdb::CMs 1047199 Specdb::CMs 1047201 Specdb::CMs 1047203 Specdb::CMs 1047205 Specdb::CMs 1047207 Specdb::CMs 1047209 Specdb::CMs 1047211 Specdb::CMs 1047213 Specdb::CMs 1047215 Specdb::CMs 1047217 Specdb::CMs 1047219 Specdb::CMs 1047221 Specdb::CMs 1047223 Specdb::CMs 1047226 Specdb::CMs 1047227 Specdb::CMs 1047229 Specdb::CMs 1047231 Specdb::NmrOneD 4962 Specdb::NmrOneD 4963 Specdb::NmrOneD 336198 Specdb::NmrOneD 336199 Specdb::NmrOneD 336200 Specdb::NmrOneD 336201 Specdb::NmrOneD 336202 Specdb::NmrOneD 336203 Specdb::NmrOneD 336204 Specdb::NmrOneD 336205 Specdb::NmrOneD 336206 Specdb::NmrOneD 336207 Specdb::NmrOneD 336208 Specdb::NmrOneD 336209 Specdb::NmrOneD 336210 Specdb::NmrOneD 336211 Specdb::NmrOneD 336212 Specdb::NmrOneD 336213 Specdb::NmrOneD 336214 Specdb::NmrOneD 336215 Specdb::NmrOneD 336216 Specdb::NmrOneD 336217 Specdb::MsMs 82386 Specdb::MsMs 82387 Specdb::MsMs 82388 Specdb::MsMs 143730 Specdb::MsMs 143731 Specdb::MsMs 143732 Specdb::MsMs 438532 Specdb::MsMs 438533 Specdb::MsMs 438534 Specdb::MsMs 438535 Specdb::MsMs 438536 Specdb::MsMs 438687 Specdb::MsMs 447100 Specdb::MsMs 447101 Specdb::MsMs 447102 Specdb::MsMs 447103 Specdb::MsMs 447291 Specdb::MsMs 2242480 Specdb::MsMs 2244551 Specdb::MsMs 2245581 Specdb::MsMs 2246673 Specdb::MsMs 2247603 Specdb::MsMs 2248796 Specdb::MsMs 2249603 Specdb::MsMs 2250768 Specdb::NmrTwoD 1993