1.02010-04-08 22:05:59 UTC2019-11-26 02:59:39 UTCFDB003883LirodenineLirodenine is a member of the class of compounds known as benzonitriles. Benzonitriles are organic compounds containing a benzene bearing a nitrile substituent. Lirodenine is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Lirodenine can be found in custard apple, which makes lirodenine a potential biomarker for the consumption of this food product. C26H18N2O2P2452.3808452.0843508544-{[(4-cyanophenyl)(phenyl)phosphoroso](phenyl)phosphoroso}benzonitrile4-[4-cyanophenyl(phenyl)phosphoroso(phenyl)phosphoroso]benzonitrileO=P(C1=CC=CC=C1)(C1=CC=C(C=C1)C#N)P(=O)(C1=CC=CC=C1)C1=CC=C(C=C1)C#NInChI=1S/C26H18N2O2P2/c27-19-21-11-15-25(16-12-21)31(29,23-7-3-1-4-8-23)32(30,24-9-5-2-6-10-24)26-17-13-22(20-28)14-18-26/h1-18HLOQRLFDLUYKOGD-UHFFFAOYSA-N belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.BenzonitrilesOrganic compoundsBenzenoidsBenzene and substituted derivativesBenzonitrilesAromatic homomonocyclic compoundsHydrocarbon derivativesNitrilesOrganic oxidesOrganophosphorus compoundsOrganopnictogen compoundsAromatic homomonocyclic compoundBenzonitrileCarbonitrileHydrocarbon derivativeNitrileOrganic nitrogen compoundOrganic oxideOrganic oxygen compoundOrganonitrogen compoundOrganophosphorus compoundOrganopnictogen compoundlogp4.06logs-4.22solubility2.74e-02 g/llogp5.94pka_strongest_basic-8.4iupac4-{[(4-cyanophenyl)(phenyl)phosphoroso](phenyl)phosphoroso}benzonitrileaverage_mass452.3808mono_mass452.084350854smilesO=P(C1=CC=CC=C1)(C1=CC=C(C=C1)C#N)P(=O)(C1=CC=CC=C1)C1=CC=C(C=C1)C#NformulaC26H18N2O2P2inchiInChI=1S/C26H18N2O2P2/c27-19-21-11-15-25(16-12-21)31(29,23-7-3-1-4-8-23)32(30,24-9-5-2-6-10-24)26-17-13-22(20-28)14-18-26/h1-18HinchikeyLOQRLFDLUYKOGD-UHFFFAOYSA-Npolar_surface_area81.72refractivity126.63polarizability44.94rotatable_bond_count5acceptor_count4donor_count0physiological_charge0formal_charge0Specdb::MsMs93750Specdb::MsMs93751Specdb::MsMs93752Specdb::MsMs157575Specdb::MsMs157576Specdb::MsMs157577Specdb::MsMs3599567Specdb::MsMs3599568Specdb::MsMs3599569Specdb::MsMs3599570Specdb::MsMs3599571Specdb::MsMs3599572Custard appleType 1specificAnnona reticulata301862calcium antagonist748Substance that attaches to and blocks cell receptors that normally bind naturally occurring substances.