1.0 2010-04-08 22:05:11 UTC 2015-07-20 21:42:10 UTC FDB001965 Austalide J Mycotoxin of the food storage mould (Aspergillus ustus) C25H32O7 444.5174 444.214803378 20-hydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.0³,¹¹.0⁵,⁹.0¹⁴,²⁰]docosa-3(11),4,9-triene-8,17-dione 20-hydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.0³,¹¹.0⁵,⁹.0¹⁴,²⁰]docosa-3(11),4,9-triene-8,17-dione 87833-51-0 COC1=C2C(=O)OCC2=C(C)C2=C1CC1C(C)(CCC3(O)C1(C)CCC(=O)OC3(C)C)O2 InChI=1S/C25H32O7/c1-13-15-12-30-21(27)18(15)20(29-6)14-11-16-23(4)8-7-17(26)31-22(2,3)25(23,28)10-9-24(16,5)32-19(13)14/h16,28H,7-12H2,1-6H3 GEOMINBWFXSCOW-UHFFFAOYSA-N belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Xanthenes Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans Aromatic heteropolycyclic compounds Alkyl aryl ethers Anisoles Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Oxepanes Phthalides Tertiary alcohols Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Caprolactone Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dicarboxylic acid or derivatives Ether Hydrocarbon derivative Isobenzofuranone Isocoumaran Lactone Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Oxepane Phthalide Tertiary alcohol Xanthene logp 3.21 ALOGPS logs -4.90 ALOGPS solubility 5.57e-03 g/l ALOGPS melting_point Mp 284-286° logp 3.3 ChemAxon pka_strongest_acidic 13.33 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 20-hydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.0³,¹¹.0⁵,⁹.0¹⁴,²⁰]docosa-3(11),4,9-triene-8,17-dione ChemAxon average_mass 444.5174 ChemAxon mono_mass 444.214803378 ChemAxon smiles COC1=C2C(=O)OCC2=C(C)C2=C1CC1C(C)(CCC3(O)C1(C)CCC(=O)OC3(C)C)O2 ChemAxon formula C25H32O7 ChemAxon inchi InChI=1S/C25H32O7/c1-13-15-12-30-21(27)18(15)20(29-6)14-11-16-23(4)8-7-17(26)31-22(2,3)25(23,28)10-9-24(16,5)32-19(13)14/h16,28H,7-12H2,1-6H3 ChemAxon inchikey GEOMINBWFXSCOW-UHFFFAOYSA-N ChemAxon polar_surface_area 91.29 ChemAxon refractivity 116.52 ChemAxon polarizability 47.61 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18764 Specdb::CMs 41789 Specdb::CMs 164174 Specdb::MsMs 80655 Specdb::MsMs 80656 Specdb::MsMs 80657 Specdb::MsMs 141579 Specdb::MsMs 141580 Specdb::MsMs 141581 Specdb::MsMs 2436154 Specdb::MsMs 2436155 Specdb::MsMs 2436156 Specdb::MsMs 2526444 Specdb::MsMs 2526445 Specdb::MsMs 2526446 HMDB30156 #<Reference:0x000055ce30fdf738>