1.0 2016-09-30 23:25:04 UTC 2020-04-22 15:18:18 UTC BMDB0006707 BMDB06707 Coenzyme Q9 (all-e)-2,3-Dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl)-2,5-cyclohexadiene-1,4-dione 2,3-Dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]-1,4-benzoquinone CoQ9 Ubiquinone-45 Coenzyme Q(9) 2-Methyl-3-nonaprenyl-5,6-dimethoxy-1,4-benzoquinone Coenzyme Q(sub 9) CoQ(sub 9) Ubiquinone 45 Ubiquinone 9 Ubiquinone Q(sub 9) Ubiquinone Q9 Ubiquinone-9 Ubiquinone 9, (Z,Z,Z,Z,Z,e,e,e)-isomer Ubiquinone Q-9 Coenzyme Q9 C54H82O4 795.2265 794.621311112 2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione ubiquinone 9 303-97-9 COC1=C(OC)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\C=C(/C)CCC=C(C)C)=C(C)C1=O InChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+ UUGXJSBPSRROMU-WJNLUYJISA-N belongs to the class of organic compounds known as ubiquinones. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzoquinone) moiety to which an isoprenyl group is attached at ring position 2(or 6). Organic compounds Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Ubiquinones Hydrocarbon derivatives Organic oxides P-benzoquinones Polyprenylbenzoquinones Polyterpenoids Vinylogous esters Aliphatic homomonocyclic compound Carbonyl group Cyclic ketone Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound P-benzoquinone Polyprenylbenzoquinone Polyterpenoid Quinone Ubiquinone skeleton Vinylogous ester Aliphatic homomonocyclic compounds Ubiquinones ubiquinones ubiquinones Solid logp 9.73 ALOGPS logs -6.56 ALOGPS logp 15.5 ChemAxon pka_strongest_basic -4.7 ChemAxon iupac 2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione ChemAxon average_mass 795.2265 ChemAxon mono_mass 794.621311112 ChemAxon smiles COC1=C(OC)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\C=C(/C)CCC=C(C)C)=C(C)C1=O ChemAxon formula C54H82O4 ChemAxon inchi InChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+ ChemAxon inchikey UUGXJSBPSRROMU-WJNLUYJISA-N ChemAxon polar_surface_area 52.6 ChemAxon refractivity 262.8 ChemAxon polarizability 103.03 ChemAxon rotatable_bond_count 28 ChemAxon acceptor_count 4 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 38627 Specdb::MsMs 38628 Specdb::MsMs 38629 Specdb::MsMs 41075 Specdb::MsMs 41076 Specdb::MsMs 41077 Specdb::MsMs 2327697 Specdb::MsMs 2327698 Specdb::MsMs 2327699 Specdb::MsMs 2634509 Specdb::MsMs 2634510 Specdb::MsMs 2634511 Specdb::CMs 71728 Specdb::NmrOneD 255148 Specdb::NmrOneD 255149 Specdb::NmrOneD 255150 Specdb::NmrOneD 255151 Specdb::NmrOneD 255152 Specdb::NmrOneD 255153 Specdb::NmrOneD 255154 Specdb::NmrOneD 255155 Specdb::NmrOneD 255156 Specdb::NmrOneD 255157 Specdb::NmrOneD 255158 Specdb::NmrOneD 255159 Specdb::NmrOneD 255160 Specdb::NmrOneD 255161 Specdb::NmrOneD 255162 Specdb::NmrOneD 255163 Specdb::NmrOneD 255164 Specdb::NmrOneD 255165 Specdb::NmrOneD 255166 Specdb::NmrOneD 255167 C01967 FDB112233 5280473 4444118 18160 C00007442 UBIQUINONE-9