1.0 2010-04-08 22:11:11 UTC 2025-11-19 00:45:00 UTC FDB014291 Aflatoxin B2a Metabolite of Aspergillus flavus Aflatoxin B1, dihydrohydroxy- Aflatoxin B1, hemiacetal Aflatoxin B2a Dihydrohydroxy-aflatoxin b1 Dihydrohydroxyaflatoxin B1 C17H14O7 330.2889 330.073952802 5-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-dione 5-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-dione 17878-54-5 COC1=CC2=C(C3CC(O)OC3O2)C2=C1C1=C(C(=O)CC1)C(=O)O2 InChI=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,2-4H2,1H3 PFQSKXVNBUHPIW-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. Difurocoumarocyclopentenones Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Aromatic heteropolycyclic compounds 1-benzopyrans Acetals Alkyl aryl ethers Anisoles Aryl alkyl ketones Coumarans Difurocoumarins Hemiacetals Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Pyranones and derivatives Tetrahydrofurans 1-benzopyran Acetal Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Benzopyran Coumaran Difurocoumarin Difurocoumarocyclopentenone Ether Hemiacetal Heteroaromatic compound Hydrocarbon derivative Ketone Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone Tetrahydrofuran logp 0.96 ALOGPS logs -2.36 ALOGPS solubility 1.44e+00 g/l ALOGPS melting_point Mp 217° (240° dec.) logp 0.98 ChemAxon pka_strongest_acidic 12.38 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac 5-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-dione ChemAxon average_mass 330.2889 ChemAxon mono_mass 330.073952802 ChemAxon smiles COC1=CC2=C(C3CC(O)OC3O2)C2=C1C1=C(C(=O)CC1)C(=O)O2 ChemAxon formula C17H14O7 ChemAxon inchi InChI=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,2-4H2,1H3 ChemAxon inchikey PFQSKXVNBUHPIW-UHFFFAOYSA-N ChemAxon polar_surface_area 91.29 ChemAxon refractivity 79.63 ChemAxon polarizability 32.14 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 6 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17888 Specdb::CMs 44440 Specdb::CMs 174098 Specdb::MsMs 52152 Specdb::MsMs 52153 Specdb::MsMs 52154 Specdb::MsMs 136401 Specdb::MsMs 136402 Specdb::MsMs 136403 Specdb::MsMs 2827074 Specdb::MsMs 2827075 Specdb::MsMs 2827076 Specdb::MsMs 2851396 Specdb::MsMs 2851397 Specdb::MsMs 2851398 HMDB35598 #<Reference:0x000055ce31800ae8>