2.0 2012-07-30 14:54:42 -0600 2015-06-03 17:20:46 -0600 ECMDB21156 M2MDB001565 2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol 2-octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol belongs to the class of Tetraterpenes. These are terpene molecules containing 10 consecutively linked isoprene units. (inferred from compound structure)2-octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol is invovled in Ubiquinone and other terpenoid-quinone biosynthesis, and Biosynthesis of secondary metabolites. (KEGG) 2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol 2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone 3-Demethylubiquinol-8 3-Methoxy-6-methyl-5-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,2,4-triol OMHMB C48H75O4 716.1067 715.566535888 3,6-dihydroxy-2-methoxy-5-methyl-4-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-1,4-dien-1-olate 3,6-dihydroxy-2-methoxy-5-methyl-4-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-1,4-dien-1-olate [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(O)C([O-])=C(OC)C1O)=C(\C)CCC=C(C)C InChI=1S/C48H76O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,45-46,49-51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/p-1/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+ PQRHUHISITYRPH-WDXILIIOSA-M Membrane logp 8.50 ALOGPS logs -6.28 ALOGPS solubility 3.82e-04 g/l ALOGPS logp 11.88 ChemAxon pka_strongest_acidic 6.26 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3,6-dihydroxy-2-methoxy-5-methyl-4-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-1,4-dien-1-olate ChemAxon average_mass 716.1067 ChemAxon mono_mass 715.566535888 ChemAxon smiles [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(O)C([O-])=C(OC)C1O)=C(\C)CCC=C(C)C ChemAxon formula C48H75O4 ChemAxon inchi InChI=1S/C48H76O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,45-46,49-51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/p-1/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+ ChemAxon inchikey PQRHUHISITYRPH-WDXILIIOSA-M ChemAxon polar_surface_area 72.75 ChemAxon refractivity 246.03 ChemAxon polarizability 91.39 ChemAxon rotatable_bond_count 24 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge -1 ChemAxon ubiquinol-8 biosynthesis (prokaryotic) PWY-6708 Specdb::MsMs 23264 Specdb::MsMs 23265 Specdb::MsMs 23266 Specdb::MsMs 30062 Specdb::MsMs 30063 Specdb::MsMs 30064 50986110 C05815 61705 OCTAPRENYL-METHYL-OH-METHOXY-BENZQ Keseler, I. M., Collado-Vides, J., Santos-Zavaleta, A., Peralta-Gil, M., Gama-Castro, S., Muniz-Rascado, L., Bonavides-Martinez, C., Paley, S., Krummenacker, M., Altman, T., Kaipa, P., Spaulding, A., Pacheco, J., Latendresse, M., Fulcher, C., Sarker, M., Shearer, A. G., Mackie, A., Paulsen, I., Gunsalus, R. P., Karp, P. D. (2011). "EcoCyc: a comprehensive database of Escherichia coli biology." Nucleic Acids Res 39:D583-D590. 21097882 3-demethylubiquinone-9 3-methyltransferase P17993 UBIG_ECOLI ubiG http://ecmdb.ca/proteins/P17993.xml 2-octaprenyl-3-methyl-6-methoxy-1,4-benzoquinol hydroxylase P75728 UBIF_ECOLI ubiF http://ecmdb.ca/proteins/P75728.xml 2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinol + Oxygen > 2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol 2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol + S-Adenosylmethionine > S-Adenosylhomocysteine + Hydrogen ion + Ubiquinol-8