1.0 2010-04-08 22:05:11 UTC 2015-07-20 21:42:10 UTC FDB001966 Austalide K Mycotoxin of the food storage mould (Aspergillus ustus) C25H32O5 412.5186 412.224974134 10-methoxy-1,4,14,18,18-pentamethyl-2,7-dioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]henicosa-3(11),4,9-triene-8,17-dione 10-methoxy-1,4,14,18,18-pentamethyl-2,7-dioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]henicosa-3(11),4,9-triene-8,17-dione 87833-53-2 COC1=C2C(=O)OCC2=C(C)C2=C1CC1C(C)(CCC3C(C)(C)C(=O)CCC13C)O2 InChI=1S/C25H32O5/c1-13-15-12-29-22(27)19(15)21(28-6)14-11-17-24(4)9-8-18(26)23(2,3)16(24)7-10-25(17,5)30-20(13)14/h16-17H,7-12H2,1-6H3 JCUWKPURUZEBFJ-UHFFFAOYSA-N belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton. Isoflavanols Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavans Aromatic heteropolycyclic compounds Alkyl aryl ethers Anisoles Carboxylic acid esters Cyclic ketones Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Naphthalenes Naphthopyrans Organic oxides Oxacyclic compounds Phthalides Pyrans Xanthenes 1-benzopyran Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Chromane Cyclic ketone Dibenzopyran Ether Hydrocarbon derivative Isobenzofuranone Isocoumaran Isoflavanol Ketone Lactone Monocarboxylic acid or derivatives Naphthalene Naphthopyran Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phthalide Pyran Xanthene logp 4.59 ALOGPS logs -5.59 ALOGPS solubility 1.05e-03 g/l ALOGPS logp 5 ChemAxon pka_strongest_acidic 15.19 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac 10-methoxy-1,4,14,18,18-pentamethyl-2,7-dioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]henicosa-3(11),4,9-triene-8,17-dione ChemAxon average_mass 412.5186 ChemAxon mono_mass 412.224974134 ChemAxon smiles COC1=C2C(=O)OCC2=C(C)C2=C1CC1C(C)(CCC3C(C)(C)C(=O)CCC13C)O2 ChemAxon formula C25H32O5 ChemAxon inchi InChI=1S/C25H32O5/c1-13-15-12-29-22(27)19(15)21(28-6)14-11-17-24(4)9-8-18(26)23(2,3)16(24)7-10-25(17,5)30-20(13)14/h16-17H,7-12H2,1-6H3 ChemAxon inchikey JCUWKPURUZEBFJ-UHFFFAOYSA-N ChemAxon polar_surface_area 61.83 ChemAxon refractivity 114.06 ChemAxon polarizability 45.92 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 4 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 26316 Specdb::CMs 148702 Specdb::MsMs 89112 Specdb::MsMs 89113 Specdb::MsMs 89114 Specdb::MsMs 151965 Specdb::MsMs 151966 Specdb::MsMs 151967 Specdb::MsMs 2686056 Specdb::MsMs 2686057 Specdb::MsMs 2686058 Specdb::MsMs 2992418 Specdb::MsMs 2992419 Specdb::MsMs 2992420 HMDB30157 #<Reference:0x000055ce3020d920>