1.02010-04-08 22:11:11 UTC2018-05-29 01:10:51 UTCFDB014291Aflatoxin B2aMetabolite of Aspergillus flavusAflatoxin B1, dihydrohydroxy-Aflatoxin B1, hemiacetalAflatoxin B2aDihydrohydroxy-aflatoxin b1Dihydrohydroxyaflatoxin B1C17H14O7330.2889330.0739528025-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),10,13(17)-tetraene-16,18-dione5-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),10,13(17)-tetraene-16,18-dione17878-54-5COC1=CC2=C(C3CC(O)OC3O2)C2=C1C1=C(C(=O)CC1)C(=O)O2InChI=1S/C17H14O7/c1-21-9-5-10-14(7-4-11(19)23-17(7)22-10)15-13(9)6-2-3-8(18)12(6)16(20)24-15/h5,7,11,17,19H,2-4H2,1H3PFQSKXVNBUHPIW-UHFFFAOYSA-N belongs to the class of organic compounds known as difurocoumarocyclopentenones. These are polycyclic aromatic compounds containing a cyclopenten-2-one ring fused to the coumarin moiety of the difurocoumarin skeleton.DifurocoumarocyclopentenonesOrganic compoundsPhenylpropanoids and polyketidesCoumarins and derivativesFuranocoumarinsAromatic heteropolycyclic compounds1-benzopyransAcetalsAlkyl aryl ethersAnisolesAryl alkyl ketonesCoumaransDifurocoumarinsHemiacetalsHeteroaromatic compoundsHydrocarbon derivativesLactonesOrganic oxidesOxacyclic compoundsPyranones and derivativesTetrahydrofurans1-benzopyranAcetalAlkyl aryl etherAnisoleAromatic heteropolycyclic compoundAryl alkyl ketoneAryl ketoneBenzenoidBenzopyranCoumaranDifurocoumarinDifurocoumarocyclopentenoneEtherHemiacetalHeteroaromatic compoundHydrocarbon derivativeKetoneLactoneOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacyclePyranPyranoneTetrahydrofuranlogp0.96logs-2.36solubility1.44e+00 g/lmelting_pointMp 217° (240° dec.)logp0.98pka_strongest_acidic12.38pka_strongest_basic-3.9iupac5-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),10,13(17)-tetraene-16,18-dioneaverage_mass330.2889mono_mass330.073952802smilesCOC1=CC2=C(C3CC(O)OC3O2)C2=C1C1=C(C(=O)CC1)C(=O)O2formulaC17H14O7inchiInChI=1S/C17H14O7/c1-21-9-5-10-14(7-4-11(19)23-17(7)22-10)15-13(9)6-2-3-8(18)12(6)16(20)24-15/h5,7,11,17,19H,2-4H2,1H3inchikeyPFQSKXVNBUHPIW-UHFFFAOYSA-Npolar_surface_area91.29refractivity79.63polarizability32.14rotatable_bond_count1acceptor_count6donor_count1physiological_charge0formal_charge0Specdb::CMs17888Specdb::CMs44440Specdb::CMs174098Specdb::MsMs52152Specdb::MsMs52153Specdb::MsMs52154Specdb::MsMs136401Specdb::MsMs136402Specdb::MsMs136403Specdb::MsMs2827074Specdb::MsMs2827075Specdb::MsMs2827076Specdb::MsMs2851396Specdb::MsMs2851397Specdb::MsMs2851398HMDB35598#<Reference:0x0000555676067710>