1.0 2020-04-20 17:34:50 UTC 2025-11-19 03:11:19 UTC FDB112187 2,3-Epoxyaflatoxin B1 C17H12O7 328.273 328.058302738 (3R,4R,6S,8S)-12-methoxy-5,7,9,20-tetraoxahexacyclo[11.7.0.0^{2,10}.0^{3,8}.0^{4,6}.0^{14,18}]icosa-1(13),2(10),11,14(18)-tetraene-17,19-dione (3R,4R,6S,8S)-12-methoxy-5,7,9,20-tetraoxahexacyclo[11.7.0.0^{2,10}.0^{3,8}.0^{4,6}.0^{14,18}]icosa-1(13),2(10),11,14(18)-tetraene-17,19-dione [H][C@]12O[C@@H]3O[C@@H]3[C@@]1([H])C1=C(O2)C=C(OC)C2=C1OC(=O)C1=C2CCC1=O InChI=1S/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3/t12-,14-,16+,17+/m1/s1 KHBXRZGALJGBPA-IRWJRLHMSA-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 1,3-dioxanes 1-benzopyrans Acetals Alkyl aryl ethers Anisoles Aryl alkyl ketones Coumarans Difurocoumarins Epoxides 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 Meta-dioxane Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxirane Pyran Pyranone Tetrahydrofuran aflatoxin logp 1.33 ALOGPS logs -2.32 ALOGPS solubility 1.56e+00 g/l ALOGPS logp 1.56 ChemAxon pka_strongest_acidic 17.79 ChemAxon pka_strongest_basic -4 ChemAxon iupac (3R,4R,6S,8S)-12-methoxy-5,7,9,20-tetraoxahexacyclo[11.7.0.0^{2,10}.0^{3,8}.0^{4,6}.0^{14,18}]icosa-1(13),2(10),11,14(18)-tetraene-17,19-dione ChemAxon average_mass 328.273 ChemAxon mono_mass 328.058302738 ChemAxon smiles [H][C@]12O[C@@H]3O[C@@H]3[C@@]1([H])C1=C(O2)C=C(OC)C2=C1OC(=O)C1=C2CCC1=O ChemAxon formula C17H12O7 ChemAxon inchi InChI=1S/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3/t12-,14-,16+,17+/m1/s1 ChemAxon inchikey KHBXRZGALJGBPA-IRWJRLHMSA-N ChemAxon polar_surface_area 83.59 ChemAxon refractivity 77.01 ChemAxon polarizability 30.93 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 6 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14712 Specdb::CMs 134700 Specdb::CMs 142434 Specdb::MsMs 298516 Specdb::MsMs 298517 Specdb::MsMs 298518 Specdb::MsMs 340294 Specdb::MsMs 340295 Specdb::MsMs 340296 Specdb::MsMs 2722365 Specdb::MsMs 2722366 Specdb::MsMs 2722367 Specdb::MsMs 2959821 Specdb::MsMs 2959822 Specdb::MsMs 2959823 HMDB0006558 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823