2.0 2015-09-08 17:49:12 -0600 2015-09-08 17:49:12 -0600 ECMDB24087 M2MDB006204 12(S)-HPETE C20H32O4 336.4657 336.230059512 (5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid 12-HpETE CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC(O)=O InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 ZIOZYRSDNLNNNJ-LQWMCKPYSA-N logp 5.90 ALOGPS logs -5.30 ALOGPS solubility 1.69e-03 g/l ALOGPS logp 5.81 ChemAxon pka_strongest_acidic 4.89 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac (5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid ChemAxon average_mass 336.4657 ChemAxon mono_mass 336.230059512 ChemAxon smiles CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC(O)=O ChemAxon formula C20H32O4 ChemAxon inchi InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 ChemAxon inchikey ZIOZYRSDNLNNNJ-LQWMCKPYSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 102.82 ChemAxon polarizability 39.12 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12363 Specdb::CMs 38744 Specdb::CMs 168868 Specdb::NmrOneD 274798 Specdb::NmrOneD 274799 Specdb::NmrOneD 274800 Specdb::NmrOneD 274801 Specdb::NmrOneD 274802 Specdb::NmrOneD 274803 Specdb::NmrOneD 274804 Specdb::NmrOneD 274805 Specdb::NmrOneD 274806 Specdb::NmrOneD 274807 Specdb::NmrOneD 274808 Specdb::NmrOneD 274809 Specdb::NmrOneD 274810 Specdb::NmrOneD 274811 Specdb::NmrOneD 274812 Specdb::NmrOneD 274813 Specdb::NmrOneD 274814 Specdb::NmrOneD 274815 Specdb::NmrOneD 274816 Specdb::NmrOneD 274817 Specdb::MsMs 23873 Specdb::MsMs 23874 Specdb::MsMs 23875 Specdb::MsMs 30671 Specdb::MsMs 30672 Specdb::MsMs 30673 Specdb::MsMs 2424940 Specdb::MsMs 2424941 Specdb::MsMs 2424942 Specdb::MsMs 2509957 Specdb::MsMs 2509958 Specdb::MsMs 2509959