2.0 2015-06-04 15:13:06 -0600 2015-08-05 16:22:04 -0600 ECMDB23756 M2MDB004183 4-Hydroxy-3-polyprenylbenzoate A member of the class of benzoates obtained by deprotonation of the carboxy group of any 4-hydroxy-3-polyprenylbenzoic acid; major species at pH 7.3 4-Hydroxy-3-polyprenylbenzoic acid C17H22O3 274.3548 274.15689457 3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxybenzoic acid 4-hydroxy-3-polyprenylbenzoate CC(C)=CCC\C(C)=C\CC1=CC(=CC=C1O)C(O)=O InChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20)/b13-7+ HKIMBCGCVPYUTJ-NTUHNPAUSA-N logp 4.32 ALOGPS logs -4.44 ALOGPS solubility 9.96e-03 g/l ALOGPS logp 4.72 ChemAxon pka_strongest_acidic 4.35 ChemAxon pka_strongest_basic -6.1 ChemAxon iupac 3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxybenzoic acid ChemAxon average_mass 274.3548 ChemAxon mono_mass 274.15689457 ChemAxon smiles CC(C)=CCC\C(C)=C\CC1=CC(=CC=C1O)C(O)=O ChemAxon formula C17H22O3 ChemAxon inchi InChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20)/b13-7+ ChemAxon inchikey HKIMBCGCVPYUTJ-NTUHNPAUSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 83.34 ChemAxon polarizability 31.46 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Ubiquinone and other terpenoid-quinone biosynthesis ec00130 Metabolic pathways eco01100 Specdb::CMs 35613 Specdb::CMs 48172 Specdb::CMs 162826 Specdb::NmrOneD 286855 Specdb::NmrOneD 286856 Specdb::NmrOneD 286857 Specdb::NmrOneD 286858 Specdb::NmrOneD 286859 Specdb::NmrOneD 286860 Specdb::NmrOneD 286861 Specdb::NmrOneD 286862 Specdb::NmrOneD 286863 Specdb::NmrOneD 286864 Specdb::NmrOneD 286865 Specdb::NmrOneD 286866 Specdb::NmrOneD 286867 Specdb::NmrOneD 286868 Specdb::NmrOneD 286869 Specdb::NmrOneD 286870 Specdb::NmrOneD 286871 Specdb::NmrOneD 286872 Specdb::NmrOneD 286873 Specdb::NmrOneD 286874 Specdb::MsMs 27311 Specdb::MsMs 27312 Specdb::MsMs 27313 Specdb::MsMs 33869 Specdb::MsMs 33870 Specdb::MsMs 33871 Specdb::MsMs 3225253 Specdb::MsMs 3225254 Specdb::MsMs 3225255 Specdb::MsMs 3225256 Specdb::MsMs 3225257 Specdb::MsMs 3225258 C05848 4-hydroxybenzoate octaprenyltransferase P0AGK1 UBIA_ECOLI ubiA http://ecmdb.ca/proteins/P0AGK1.xml 3-octaprenyl-4-hydroxybenzoate carboxy-lyase P0AAB4 UBID_ECOLI ubiD http://ecmdb.ca/proteins/P0AAB4.xml 3-octaprenyl-4-hydroxybenzoate carboxy-lyase P0AG03 UBIX_ECOLI ubiX http://ecmdb.ca/proteins/P0AG03.xml 2-Polyprenylphenol + Carbon dioxide + 4-Hydroxy-3-polyprenylbenzoate <> 4-Hydroxy-3-polyprenylbenzoate + 2-Polyprenylphenol R04985 all-trans-Polyprenyl diphosphate + 4-Hydroxybenzoic acid + Geranyl-PP <> 4-Hydroxy-3-polyprenylbenzoate + Pyrophosphate + 4-Hydroxy-3-polyprenylbenzoate R05000