1.0 2016-09-30 23:23:20 UTC 2020-04-22 15:17:51 UTC BMDB0006558 BMDB06558 2,3-Epoxyaflatoxin B1 Aflatoxin b1 2,3-epoxide Aflatoxin b1 8,9-epoxide Aflatoxin b1 exo-8,9-oxide Aflatoxin b1-2,3-oxide (6AS,7as,8ar,8BR)-2,3,6a,7a,8a,8b-hexahydro-4-methoxy-cyclopent[c]oxireno[4',5']furo[3',2':4,5]furo[2,3-H][1]benzopyran-1,10-dione 8,9-Epoxy-aflatoxin b1 Aflatoxin b1 8,9-oxide Aflatoxin b1 epoxide Aflatoxin b1 exo-8,9-epoxide Aflatoxin b1, 2,3-oxide exo-Aflatoxin b1-8,9-epoxide [6AS-(6aa,7ab,8ab,8ba)]-2,3,6a,7a,8a,8b-hexahydro-4-methoxy-cyclopent[c]oxireno[4',5']furo[3',2':4,5]furo[2,3-H][1]benzopyran-1,10-dione AFB epoxide AFB1-2,3-oxide Aflatoxin b1-8,9-epoxide AFB1 8,9-oxide 2,3-Epoxyaflatoxin b1 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 42583-46-0 [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. Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Difurocoumarocyclopentenones 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 Aromatic heteropolycyclic compounds aflatoxin Solid logp 1.33 ALOGPS logs -2.32 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 number_of_rings 6 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes 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 FDB014707 94566 104756 C19586 30725 2300011