1.0 2010-04-08 22:10:56 UTC 2018-05-29 01:08:13 UTC FDB013855 Aflatoxin B2 Metabolite of Aspergillus flavus Aflatoxin B2 Aflatoxin B2 alpha Dihydroafflatoxin B1 Dihydroaflatoxin B1 Dihydroaflatoxine B1 C17H14O6 314.2895 314.07903818 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 aflatoxin B2 7220-81-7 COC1=CC2=C(C3CCOC3O2)C2=C1C1=C(C(=O)CC1)C(=O)O2 InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3 WWSYXEZEXMQWHT-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 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 Heteroaromatic compound Hydrocarbon derivative Ketone Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone Tetrahydrofuran a secondary metabolite logp 1.63 ALOGPS logs -2.90 ALOGPS solubility 3.92e-01 g/l ALOGPS melting_point Mp 310° dec. logp 1.57 ChemAxon pka_strongest_acidic 17.79 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac 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 314.2895 ChemAxon mono_mass 314.07903818 ChemAxon smiles COC1=CC2=C(C3CCOC3O2)C2=C1C1=C(C(=O)CC1)C(=O)O2 ChemAxon formula C17H14O6 ChemAxon inchi InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3 ChemAxon inchikey WWSYXEZEXMQWHT-UHFFFAOYSA-N ChemAxon polar_surface_area 71.06 ChemAxon refractivity 78.49 ChemAxon polarizability 30.9 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 5 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 385 Specdb::CMs 11762 Specdb::CMs 27009 Specdb::CMs 101720 Specdb::CMs 135447 Specdb::CMs 143181 Specdb::NmrOneD 338448 Specdb::NmrOneD 338449 Specdb::NmrOneD 338450 Specdb::NmrOneD 338451 Specdb::NmrOneD 338452 Specdb::NmrOneD 338453 Specdb::NmrOneD 338454 Specdb::NmrOneD 338455 Specdb::NmrOneD 338456 Specdb::NmrOneD 338457 Specdb::NmrOneD 338458 Specdb::NmrOneD 338459 Specdb::NmrOneD 338460 Specdb::NmrOneD 338461 Specdb::NmrOneD 338462 Specdb::NmrOneD 338463 Specdb::NmrOneD 338464 Specdb::NmrOneD 338465 Specdb::NmrOneD 338466 Specdb::NmrOneD 338467 Specdb::MsMs 13124 Specdb::MsMs 13125 Specdb::MsMs 13126 Specdb::MsMs 19796 Specdb::MsMs 19797 Specdb::MsMs 19798 Specdb::MsMs 2237238 Specdb::MsMs 2244390 Specdb::MsMs 2245702 Specdb::MsMs 2246553 Specdb::MsMs 2247751 Specdb::MsMs 2250662 Specdb::MsMs 2251747 Specdb::MsMs 2779246 Specdb::MsMs 2779247 Specdb::MsMs 2779248 Specdb::MsMs 2902776 Specdb::MsMs 2902777 Specdb::MsMs 2902778 HMDB35208 #<Reference:0x000055ce327ff8b8>