2.0 2012-10-22 13:35:02 -0600 2015-06-03 17:26:44 -0600 ECMDB23438 M2MDB003828 2-methoxy-6-(all-trans-octaprenyl)-1,4-benzoquinol 2-methoxy-6-(all-trans-octaprenyl)-1,4-benzoquinol is involved in the ubiquinone biosynthesis pathway. It is a substrate of 2-methoxy-6-polyprenyl-1,4-benzoquinol methylase. C41H62O3 602.9292 602.46989585 2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,26-heptamethylheptacosa-2,6,10,14,18,22,25-heptaen-1-yl]-6-methoxybenzene-1,4-diol 2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,26-heptamethylheptacosa-2,6,10,14,18,22,25-heptaen-1-yl]-6-methoxybenzene-1,4-diol COC1=C(O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC=C(C)C)=CC(O)=C1 InChI=1S/C41H62O3/c1-31(2)25-26-36(7)23-13-21-34(5)19-11-17-32(3)15-10-16-33(4)18-12-20-35(6)22-14-24-37(8)27-28-38-29-39(42)30-40(44-9)41(38)43/h15,18-19,22-23,25,27,29-30,42-43H,10-14,16-17,20-21,24,26,28H2,1-9H3/b32-15+,33-18+,34-19+,35-22+,36-23+,37-27+ UYOTUQMGDWWWEX-KEZUSTJDSA-N Membrane logp 9.06 ALOGPS logs -6.25 ALOGPS solubility 3.36e-04 g/l ALOGPS logp 12.45 ChemAxon pka_strongest_acidic 9.73 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,26-heptamethylheptacosa-2,6,10,14,18,22,25-heptaen-1-yl]-6-methoxybenzene-1,4-diol ChemAxon average_mass 602.9292 ChemAxon mono_mass 602.46989585 ChemAxon smiles COC1=C(O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC=C(C)C)=CC(O)=C1 ChemAxon formula C41H62O3 ChemAxon inchi InChI=1S/C41H62O3/c1-31(2)25-26-36(7)23-13-21-34(5)19-11-17-32(3)15-10-16-33(4)18-12-20-35(6)22-14-24-37(8)27-28-38-29-39(42)30-40(44-9)41(38)43/h15,18-19,22-23,25,27,29-30,42-43H,10-14,16-17,20-21,24,26,28H2,1-9H3/b32-15+,33-18+,34-19+,35-22+,36-23+,37-27+ ChemAxon inchikey UYOTUQMGDWWWEX-KEZUSTJDSA-N ChemAxon polar_surface_area 49.69 ChemAxon refractivity 198.94 ChemAxon polarizability 76.49 ChemAxon rotatable_bond_count 20 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1087590 Specdb::EiMs 3206 Specdb::NmrOneD 252088 Specdb::NmrOneD 252089 Specdb::NmrOneD 252090 Specdb::NmrOneD 252091 Specdb::NmrOneD 252092 Specdb::NmrOneD 252093 Specdb::NmrOneD 252094 Specdb::NmrOneD 252095 Specdb::NmrOneD 252096 Specdb::NmrOneD 252097 Specdb::NmrOneD 252098 Specdb::NmrOneD 252099 Specdb::NmrOneD 252100 Specdb::NmrOneD 252101 Specdb::NmrOneD 252102 Specdb::NmrOneD 252103 Specdb::NmrOneD 252104 Specdb::NmrOneD 252105 Specdb::NmrOneD 252106 Specdb::NmrOneD 252107 Specdb::MsMs 23777 Specdb::MsMs 23778 Specdb::MsMs 23779 Specdb::MsMs 24284 Specdb::MsMs 24285 Specdb::MsMs 24286 Specdb::MsMs 30575 Specdb::MsMs 30576 Specdb::MsMs 30577