2.0 2015-06-08 15:38:52 -0600 2015-08-05 16:22:05 -0600 ECMDB23873 M2MDB005544 Phospholipid olefinic fatty acid Any fatty acid containing at least one C=C double bond (1,3,5/2,4,6)-6-aminocyclohexane-1,2,3,4,5-pentol (1R,2S,3R,4R,5S,6S)-6-Aminocyclohexane-1,2,3,4,5-pentol scyllo-Inosamine C6H13NO5 179.172 179.079372523 (1R,2S,3r,4R,5S,6s)-6-aminocyclohexane-1,2,3,4,5-pentol scyllo-inosamine N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/t1-,2-,3+,4+,5-,6- JXAOTICXQLILTC-CDRYSYESSA-N logp -2.73 ALOGPS logs 0.35 ALOGPS solubility 4.00e+02 g/l ALOGPS logp -3.9 ChemAxon pka_strongest_acidic 12.5 ChemAxon pka_strongest_basic 8.29 ChemAxon iupac (1R,2S,3r,4R,5S,6s)-6-aminocyclohexane-1,2,3,4,5-pentol ChemAxon average_mass 179.172 ChemAxon mono_mass 179.079372523 ChemAxon smiles N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon formula C6H13NO5 ChemAxon inchi InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/t1-,2-,3+,4+,5-,6- ChemAxon inchikey JXAOTICXQLILTC-CDRYSYESSA-N ChemAxon polar_surface_area 127.17 ChemAxon refractivity 37.43 ChemAxon polarizability 16.54 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 6 ChemAxon donor_count 6 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1083598 Specdb::EiMs 3758 Specdb::MsMs 23051 Specdb::MsMs 23052 Specdb::MsMs 23053 Specdb::MsMs 29849 Specdb::MsMs 29850 Specdb::MsMs 29851 C01229 S-Adenosylmethionine + Phospholipid olefinic fatty acid <> S-Adenosylhomocysteine + Phospholipid cyclopropane fatty acid R03411