1.0 2016-10-03 18:22:39 UTC 2020-04-22 15:45:53 UTC BMDB0011672 BMDB11672 Aflatoxin B1 dialcohol AFB1 dialcohol C18H18O6 330.3319 330.110338308 3-(1,2-dihydroxyethyl)-8-methoxy-5-oxatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadeca-1(9),2(6),7,10(14)-tetraene-13,15-dione 3-(1,2-dihydroxyethyl)-8-methoxy-5-oxatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadeca-1(9),2(6),7,10(14)-tetraene-13,15-dione COC1=CC2=C(C(CO2)C(O)CO)C2=C1C1=C(C(=O)CC1)C(=O)C2 InChI=1S/C18H18O6/c1-23-14-5-15-17(10(7-24-15)13(22)6-19)9-4-12(21)18-8(16(9)14)2-3-11(18)20/h5,10,13,19,22H,2-4,6-7H2,1H3 QEIDPNWKOZPLQZ-UHFFFAOYSA-N belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Organic compounds Organoheterocyclic compounds Naphthofurans Naphthofurans 1,2-diols Alkyl aryl ethers Anisoles Coumarans Hydrocarbon derivatives Ketones Naphthalenes Organic oxides Oxacyclic compounds Primary alcohols Secondary alcohols 1,2-diol Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Carbonyl group Coumaran Ether Hydrocarbon derivative Ketone Naphthalene Naphthofuran Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Primary alcohol Secondary alcohol Aromatic heteropolycyclic compounds Solid logp 0.48 ALOGPS logs -2.86 ALOGPS logp 0.4 ChemAxon pka_strongest_acidic 12.85 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac 3-(1,2-dihydroxyethyl)-8-methoxy-5-oxatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadeca-1(9),2(6),7,10(14)-tetraene-13,15-dione ChemAxon average_mass 330.3319 ChemAxon mono_mass 330.110338308 ChemAxon smiles COC1=CC2=C(C(CO2)C(O)CO)C2=C1C1=C(C(=O)CC1)C(=O)C2 ChemAxon formula C18H18O6 ChemAxon inchi InChI=1S/C18H18O6/c1-23-14-5-15-17(10(7-24-15)13(22)6-19)9-4-12(21)18-8(16(9)14)2-3-11(18)20/h5,10,13,19,22H,2-4,6-7H2,1H3 ChemAxon inchikey QEIDPNWKOZPLQZ-UHFFFAOYSA-N ChemAxon polar_surface_area 93.06 ChemAxon refractivity 85.91 ChemAxon polarizability 33.61 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 286546 Specdb::MsMs 286547 Specdb::MsMs 286548 Specdb::MsMs 325150 Specdb::MsMs 325151 Specdb::MsMs 325152 Specdb::MsMs 3035027 Specdb::MsMs 3035028 Specdb::MsMs 3035029 Specdb::MsMs 3104507 Specdb::MsMs 3104508 Specdb::MsMs 3104509 Specdb::CMs 9302 Specdb::CMs 39758 Specdb::CMs 175450 4476924 53481022 FDB028361 4-Hydroxyphenylpyruvic acid 166555