1.0 2010-04-08 22:11:25 UTC 2018-05-29 01:14:09 UTC FDB014706 Aflatoxin P1 Metabolite of Aflatoxin B1 Aflatoxin P1 C16H10O6 298.247 298.047738052 11-hydroxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione 11-hydroxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione 32215-02-4 OC1=CC2=C(C3C=COC3O2)C2=C1C1=C(C(=O)CC1)C(=O)O2 InChI=1S/C16H10O6/c17-8-2-1-6-11-9(18)5-10-13(7-3-4-20-16(7)21-10)14(11)22-15(19)12(6)8/h3-5,7,16,18H,1-2H2 NRCXNPKDOMYPPJ-UHFFFAOYSA-N belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. Angular furanocoumarins Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids Acetals Aryl alkyl ketones Coumarans Dihydrofurans Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Pyranones and derivatives 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid Acetal Angular furanocoumarin Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Benzopyran Coumaran Dihydrofuran Heteroaromatic compound Hydrocarbon derivative Ketone Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone logp 1.92 ALOGPS logs -2.54 ALOGPS solubility 8.52e-01 g/l ALOGPS melting_point Mp 320° logp 1.44 ChemAxon pka_strongest_acidic 6.9 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac 11-hydroxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione ChemAxon average_mass 298.247 ChemAxon mono_mass 298.047738052 ChemAxon smiles OC1=CC2=C(C3C=COC3O2)C2=C1C1=C(C(=O)CC1)C(=O)O2 ChemAxon formula C16H10O6 ChemAxon inchi InChI=1S/C16H10O6/c17-8-2-1-6-11-9(18)5-10-13(7-3-4-20-16(7)21-10)14(11)22-15(19)12(6)8/h3-5,7,16,18H,1-2H2 ChemAxon inchikey NRCXNPKDOMYPPJ-UHFFFAOYSA-N ChemAxon polar_surface_area 82.06 ChemAxon refractivity 74.1 ChemAxon polarizability 28.14 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13961 Specdb::CMs 44640 Specdb::CMs 146274 Specdb::MsMs 105750 Specdb::MsMs 105751 Specdb::MsMs 105752 Specdb::MsMs 172311 Specdb::MsMs 172312 Specdb::MsMs 172313 Specdb::MsMs 2664568 Specdb::MsMs 2664569 Specdb::MsMs 2664570 Specdb::MsMs 3017724 Specdb::MsMs 3017725 Specdb::MsMs 3017726 HMDB35914 #<Reference:0x00007f0870918910>