2.0 2012-10-22 13:35:00 -0600 2015-06-03 17:26:43 -0600 ECMDB23432 M2MDB003822 3-(all-trans-octaprenyl)benzene-1,2-diol 3-(all-trans-octaprenyl)benzene-1,2-diol is involved in the ubiquinone biosynthetic pathway. It is a substrate for the 3-demethylubiquinone-9 3-methyltransferase that catalyses the following reaction: S-adenosyl-L-methionine + 3-(all-trans-octaprenyl)benzene-1,2-diol = S-adenosyl-L-homocysteine + 2-methoxy-6-(all-trans-octaprenyl)phenol. 2-Octaprenyl-6-hydroxyphenol C39H56O2 556.8607 556.428031036 3-[(2E,5E,8E,11E,14E,17E,20E)-3,6,9,12,15,18,21,24-octamethylpentacosa-2,5,8,11,14,17,20,23-octaen-1-yl]benzene-1,2-diol 3-[(2E,5E,8E,11E,14E,17E,20E)-3,6,9,12,15,18,21,24-octamethylpentacosa-2,5,8,11,14,17,20,23-octaen-1-yl]benzene-1,2-diol CC(C)=CC\C(C)=C\C\C(C)=C\C\C(C)=C\C\C(C)=C\C\C(C)=C\C\C(C)=C\C\C(C)=C\CC1=C(O)C(O)=CC=C1 InChI=1S/C39H56O2/c1-29(2)13-14-30(3)15-16-31(4)17-18-32(5)19-20-33(6)21-22-34(7)23-24-35(8)25-26-36(9)27-28-37-11-10-12-38(40)39(37)41/h10-13,15,17,19,21,23,25,27,40-41H,14,16,18,20,22,24,26,28H2,1-9H3/b30-15+,31-17+,32-19+,33-21+,34-23+,35-25+,36-27+ BWXCCOQDLUKOOT-OVKQWVPZSA-N Membrane logp 8.71 ALOGPS logs -6.13 ALOGPS solubility 4.15e-04 g/l ALOGPS logp 11.6 ChemAxon pka_strongest_acidic 9.21 ChemAxon pka_strongest_basic -6.3 ChemAxon iupac 3-[(2E,5E,8E,11E,14E,17E,20E)-3,6,9,12,15,18,21,24-octamethylpentacosa-2,5,8,11,14,17,20,23-octaen-1-yl]benzene-1,2-diol ChemAxon average_mass 556.8607 ChemAxon mono_mass 556.428031036 ChemAxon smiles CC(C)=CC\C(C)=C\C\C(C)=C\C\C(C)=C\C\C(C)=C\C\C(C)=C\C\C(C)=C\C\C(C)=C\CC1=C(O)C(O)=CC=C1 ChemAxon formula C39H56O2 ChemAxon inchi InChI=1S/C39H56O2/c1-29(2)13-14-30(3)15-16-31(4)17-18-32(5)19-20-33(6)21-22-34(7)23-24-35(8)25-26-36(9)27-28-37-11-10-12-38(40)39(37)41/h10-13,15,17,19,21,23,25,27,40-41H,14,16,18,20,22,24,26,28H2,1-9H3/b30-15+,31-17+,32-19+,33-21+,34-23+,35-25+,36-27+ ChemAxon inchikey BWXCCOQDLUKOOT-OVKQWVPZSA-N ChemAxon polar_surface_area 40.46 ChemAxon refractivity 188.67 ChemAxon polarizability 68.69 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1085791 Specdb::EiMs 3457 Specdb::NmrOneD 251668 Specdb::NmrOneD 251669 Specdb::NmrOneD 251670 Specdb::NmrOneD 251671 Specdb::NmrOneD 251672 Specdb::NmrOneD 251673 Specdb::NmrOneD 251674 Specdb::NmrOneD 251675 Specdb::NmrOneD 251676 Specdb::NmrOneD 251677 Specdb::NmrOneD 251678 Specdb::NmrOneD 251679 Specdb::NmrOneD 251680 Specdb::NmrOneD 251681 Specdb::NmrOneD 251682 Specdb::NmrOneD 251683 Specdb::NmrOneD 251684 Specdb::NmrOneD 251685 Specdb::NmrOneD 251686 Specdb::NmrOneD 251687 Specdb::MsMs 24818 Specdb::MsMs 24819 Specdb::MsMs 24820 Specdb::MsMs 31376 Specdb::MsMs 31377 Specdb::MsMs 31378 1233