2.0 2012-10-22 13:35:00 -0600 2015-06-03 17:26:43 -0600 ECMDB23430 M2MDB003820 3-(all-trans-heptaprenyl)benzene-1,2-diol 3-(all-trans-heptaprenyl)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-heptaprenyl)benzene-1,2-diol = S-adenosyl-L-homocysteine + 2-methoxy-6-(all-trans-heptaprenyl)phenol. C35H50O2 502.7703 502.381080844 3-[(2E,5E,8E,11E,14E,17E)-3,6,9,12,15,18,21-heptamethyldocosa-2,5,8,11,14,17,20-heptaen-1-yl]benzene-1,2-diol 3-[(2E,5E,8E,11E,14E,17E)-3,6,9,12,15,18,21-heptamethyldocosa-2,5,8,11,14,17,20-heptaen-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\CC1=C(O)C(O)=CC=C1 InChI=1S/C35H50O2/c1-26(2)12-13-27(3)14-15-28(4)16-17-29(5)18-19-30(6)20-21-31(7)22-23-32(8)24-25-33-10-9-11-34(36)35(33)37/h9-12,14,16,18,20,22,24,36-37H,13,15,17,19,21,23,25H2,1-8H3/b27-14+,28-16+,29-18+,30-20+,31-22+,32-24+ PSSCJQGNYRMUOY-XMVBILCXSA-N Membrane logp 8.32 ALOGPS logs -5.96 ALOGPS solubility 5.49e-04 g/l ALOGPS logp 10.39 ChemAxon pka_strongest_acidic 9.21 ChemAxon pka_strongest_basic -6.3 ChemAxon iupac 3-[(2E,5E,8E,11E,14E,17E)-3,6,9,12,15,18,21-heptamethyldocosa-2,5,8,11,14,17,20-heptaen-1-yl]benzene-1,2-diol ChemAxon average_mass 502.7703 ChemAxon mono_mass 502.381080844 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\CC1=C(O)C(O)=CC=C1 ChemAxon formula C35H50O2 ChemAxon inchi InChI=1S/C35H50O2/c1-26(2)12-13-27(3)14-15-28(4)16-17-29(5)18-19-30(6)20-21-31(7)22-23-32(8)24-25-33-10-9-11-34(36)35(33)37/h9-12,14,16,18,20,22,24,36-37H,13,15,17,19,21,23,25H2,1-8H3/b27-14+,28-16+,29-18+,30-20+,31-22+,32-24+ ChemAxon inchikey PSSCJQGNYRMUOY-XMVBILCXSA-N ChemAxon polar_surface_area 40.46 ChemAxon refractivity 169.47 ChemAxon polarizability 61.53 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1087187 Specdb::EiMs 4993 Specdb::NmrOneD 262648 Specdb::NmrOneD 262649 Specdb::NmrOneD 262650 Specdb::NmrOneD 262651 Specdb::NmrOneD 262652 Specdb::NmrOneD 262653 Specdb::NmrOneD 262654 Specdb::NmrOneD 262655 Specdb::NmrOneD 262656 Specdb::NmrOneD 262657 Specdb::NmrOneD 262658 Specdb::NmrOneD 262659 Specdb::NmrOneD 262660 Specdb::NmrOneD 262661 Specdb::NmrOneD 262662 Specdb::NmrOneD 262663 Specdb::NmrOneD 262664 Specdb::NmrOneD 262665 Specdb::NmrOneD 262666 Specdb::NmrOneD 262667 Specdb::MsMs 27695 Specdb::MsMs 27696 Specdb::MsMs 27697 Specdb::MsMs 34253 Specdb::MsMs 34254 Specdb::MsMs 34255