1.0 2016-09-30 23:20:54 UTC 2020-04-22 15:17:05 UTC BMDB0006251 BMDB06251 3-Decaprenyl-4-hydroxybenzoic acid 3-Decaprenyl-4-hydroxybenzoate PPHB-10 3-Decaprenyl-4-hydroxybenzoic acid 4-Hydroxy-3-all-trans-decaprenylbenzoate C57H86O3 819.2909 818.657696618 3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4-hydroxybenzoic acid pphb-10 636-57-7 CC(C)=CCC\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\CC\C(C)=C\CC1=C(O)C=CC(=C1)C(O)=O InChI=1S/C57H86O3/c1-44(2)21-12-22-45(3)23-13-24-46(4)25-14-26-47(5)27-15-28-48(6)29-16-30-49(7)31-17-32-50(8)33-18-34-51(9)35-19-36-52(10)37-20-38-53(11)39-40-54-43-55(57(59)60)41-42-56(54)58/h21,23,25,27,29,31,33,35,37,39,41-43,58H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,59,60)/b45-23+,46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+ CMPNJZREBHCPHN-LTNIBBDRSA-N belongs to the class of organic compounds known as polyprenylphenols. Polyprenylphenols are compounds containing a polyisoprene chain attached to a phenol group. Organic compounds Lipids and lipid-like molecules Prenol lipids Polyprenylphenols Polyprenylphenols 1-hydroxy-2-unsubstituted benzenoids Benzoic acids Benzoyl derivatives Carboxylic acids Hydrocarbon derivatives Hydroxybenzoic acid derivatives Monocarboxylic acids and derivatives Organic oxides Organooxygen compounds Polyterpenoids 1-hydroxy-2-unsubstituted benzenoid Aromatic homomonocyclic compound Benzenoid Benzoic acid Benzoic acid or derivatives Benzoyl Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Hydroxybenzoic acid Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Polyprenylphenol Polyterpenoid Aromatic homomonocyclic compounds monohydroxybenzoic acid olefinic compound Solid logp 9.96 ALOGPS logs -6.55 ALOGPS logp 17.99 ChemAxon pka_strongest_acidic 4.35 ChemAxon pka_strongest_basic -6.1 ChemAxon iupac 3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4-hydroxybenzoic acid ChemAxon average_mass 819.2909 ChemAxon mono_mass 818.657696618 ChemAxon smiles CC(C)=CCC\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\CC\C(C)=C\CC1=C(O)C=CC(=C1)C(O)=O ChemAxon formula C57H86O3 ChemAxon inchi InChI=1S/C57H86O3/c1-44(2)21-12-22-45(3)23-13-24-46(4)25-14-26-47(5)27-15-28-48(6)29-16-30-49(7)31-17-32-50(8)33-18-34-51(9)35-19-36-52(10)37-20-38-53(11)39-40-54-43-55(57(59)60)41-42-56(54)58/h21,23,25,27,29,31,33,35,37,39,41-43,58H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,59,60)/b45-23+,46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+ ChemAxon inchikey CMPNJZREBHCPHN-LTNIBBDRSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 273.76 ChemAxon polarizability 107.7 ChemAxon rotatable_bond_count 30 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -1 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::CMs 790949 Specdb::CMs 790950 Specdb::MsMs 294850 Specdb::MsMs 294851 Specdb::MsMs 294852 Specdb::MsMs 335677 Specdb::MsMs 335678 Specdb::MsMs 335679 Specdb::MsMs 2364661 Specdb::MsMs 2364662 Specdb::MsMs 2364663 Specdb::MsMs 2597611 Specdb::MsMs 2597612 Specdb::MsMs 2597613 4956995 FDB023861 6454686 64136 2266634