2.0 2012-07-30 14:54:42 -0600 2015-06-03 17:20:46 -0600 ECMDB21157 M2MDB001566 2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinol 2-octaprenyl-3-methyl-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-6-methoxy-1,4-benzoquinol 2Oct3Me6Meth1,4BQ 6-Methoxy-3-methyl-2-octaprenyl-1,4-benzoquinol C48H76O3 701.1152 700.579446298 5-methoxy-2-methyl-3-[(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-2,5-diene-1,4-diol 5-methoxy-2-methyl-3-[(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-2,5-diene-1,4-diol [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=C(OC)C1O)=C(\C)CCC=C(C)C InChI=1S/C48H76O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35,46,48-50H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+ GCGITSVDDBZRNB-KFSSTAEESA-N Membrane logp 8.72 ALOGPS logs -6.31 ALOGPS solubility 3.46e-04 g/l ALOGPS logp 12.56 ChemAxon pka_strongest_acidic 13.24 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 5-methoxy-2-methyl-3-[(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-2,5-diene-1,4-diol ChemAxon average_mass 701.1152 ChemAxon mono_mass 700.579446298 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=C(OC)C1O)=C(\C)CCC=C(C)C ChemAxon formula C48H76O3 ChemAxon inchi InChI=1S/C48H76O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35,46,48-50H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+ ChemAxon inchikey GCGITSVDDBZRNB-KFSSTAEESA-N ChemAxon polar_surface_area 49.69 ChemAxon refractivity 233.59 ChemAxon polarizability 90.99 ChemAxon rotatable_bond_count 24 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon ubiquinol-8 biosynthesis (prokaryotic) PWY-6708 Specdb::CMs 1087476 Specdb::NmrOneD 341068 Specdb::NmrOneD 341069 Specdb::NmrOneD 341070 Specdb::NmrOneD 341071 Specdb::NmrOneD 341072 Specdb::NmrOneD 341073 Specdb::NmrOneD 341074 Specdb::NmrOneD 341075 Specdb::NmrOneD 341076 Specdb::NmrOneD 341077 Specdb::NmrOneD 341078 Specdb::NmrOneD 341079 Specdb::NmrOneD 341080 Specdb::NmrOneD 341081 Specdb::NmrOneD 341082 Specdb::NmrOneD 341083 Specdb::NmrOneD 341084 Specdb::NmrOneD 341085 Specdb::NmrOneD 341086 Specdb::NmrOneD 341087 Specdb::MsMs 38087 Specdb::MsMs 38088 Specdb::MsMs 38089 Specdb::MsMs 40535 Specdb::MsMs 40536 Specdb::MsMs 40537 49852330 C05814 60656 OCTAPRENYL-METHYL-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 2-octaprenyl-3-methyl-6-methoxy-1,4-benzoquinol hydroxylase P75728 UBIF_ECOLI ubiF http://ecmdb.ca/proteins/P75728.xml Ubiquinone/menaquinone biosynthesis methyltransferase ubiE P0A887 UBIE_ECOLI ubiE http://ecmdb.ca/proteins/P0A887.xml 2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinol + Oxygen > 2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol 2-Octaprenyl-6-methoxy-1,4-benzoquinol + S-Adenosylmethionine > 2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinol + S-Adenosylhomocysteine + Hydrogen ion 2-OCTAPRENYL-METHOXY-BENZOQ-METH-RXN 2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinol + Oxygen + a reduced electron acceptor > 2-octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone + Water + an oxidized electron acceptor OCTAPRENYL-METHYL-METHOXY-BENZOQ-OH-RXN