2.0 2015-09-08 17:48:47 -0600 2015-09-08 17:48:47 -0600 ECMDB24058 M2MDB006175 Leukotriene B4 C20H32O4 336.4657 336.230059512 (5S,6E,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid 6-trans-LTB4 CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 VNYSSYRCGWBHLG-AMOLWHMGSA-N logp 5.46 ALOGPS logs -4.34 ALOGPS solubility 1.52e-02 g/l ALOGPS logp 4.13 ChemAxon pka_strongest_acidic 4.65 ChemAxon pka_strongest_basic -1.3 ChemAxon iupac (5S,6E,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid ChemAxon average_mass 336.4657 ChemAxon mono_mass 336.230059512 ChemAxon smiles CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O ChemAxon formula C20H32O4 ChemAxon inchi InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 ChemAxon inchikey VNYSSYRCGWBHLG-AMOLWHMGSA-N ChemAxon polar_surface_area 77.76 ChemAxon refractivity 102.98 ChemAxon polarizability 40.59 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19805 Specdb::CMs 38859 Specdb::CMs 131329 Specdb::CMs 139063 Specdb::MsMs 310111 Specdb::MsMs 310112 Specdb::MsMs 310113 Specdb::MsMs 354703 Specdb::MsMs 354704 Specdb::MsMs 354705 Specdb::MsMs 1218205 Specdb::MsMs 1218206 Specdb::MsMs 1218207 Specdb::MsMs 1218208 Specdb::MsMs 1218209 Specdb::MsMs 1218210 Specdb::MsMs 1218211 Specdb::MsMs 1218212 Specdb::MsMs 1218213 Specdb::MsMs 1218214 Specdb::MsMs 2677932 Specdb::MsMs 2677933 Specdb::MsMs 2677934 Specdb::MsMs 3031175 Specdb::MsMs 3031176 Specdb::MsMs 3031177