1.0 2010-04-08 22:05:11 UTC 2018-05-28 23:06:24 UTC FDB001964 Austalide I Mycotoxin from the food storage mould (Aspergillus ustus). GLY-leu-TYR GLYCYL-l-leucyl-l-tyrosine GLYCYL-leucyl-tyrosine N-(n-GLYCYL-l-leucyl)-l-tyrosine C27H34O8 486.5541 486.225368064 10-methoxy-1,4,14,19,19-pentamethyl-8,17-dioxo-2,7,18-trioxapentacyclo[11.9.0.0³,¹¹.0⁵,⁹.0¹⁴,²⁰]docosa-3(11),4,9-trien-21-yl acetate 10-methoxy-1,4,14,19,19-pentamethyl-8,17-dioxo-2,7,18-trioxapentacyclo[11.9.0.0³,¹¹.0⁵,⁹.0¹⁴,²⁰]docosa-3(11),4,9-trien-21-yl acetate 96817-08-2 COC1=C2C(=O)OCC2=C(C)C2=C1CC1C(C)(CC(OC(C)=O)C3C1(C)CCC(=O)OC3(C)C)O2 InChI=1S/C27H34O8/c1-13-16-12-32-24(30)20(16)22(31-7)15-10-18-26(5)9-8-19(29)34-25(3,4)23(26)17(33-14(2)28)11-27(18,6)35-21(13)15/h17-18,23H,8-12H2,1-7H3 XBPVWACQUMEORV-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 Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Oxepanes Phthalides Tricarboxylic acids and derivatives Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Caprolactone Carbonyl group Carboxylic acid derivative Carboxylic acid ester Ether Hydrocarbon derivative Isobenzofuranone Isocoumaran Lactone Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Oxepane Phthalide Tricarboxylic acid or derivatives Xanthene logp 4.30 ALOGPS logs -5.37 ALOGPS solubility 2.07e-03 g/l ALOGPS melting_point Mp 236-238° logp 3.25 ChemAxon pka_strongest_acidic 15.19 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac 10-methoxy-1,4,14,19,19-pentamethyl-8,17-dioxo-2,7,18-trioxapentacyclo[11.9.0.0³,¹¹.0⁵,⁹.0¹⁴,²⁰]docosa-3(11),4,9-trien-21-yl acetate ChemAxon average_mass 486.5541 ChemAxon mono_mass 486.225368064 ChemAxon smiles COC1=C2C(=O)OCC2=C(C)C2=C1CC1C(C)(CC(OC(C)=O)C3C1(C)CCC(=O)OC3(C)C)O2 ChemAxon formula C27H34O8 ChemAxon inchi InChI=1S/C27H34O8/c1-13-16-12-32-24(30)20(16)22(31-7)15-10-18-26(5)9-8-19(29)34-25(3,4)23(26)17(33-14(2)28)11-27(18,6)35-21(13)15/h17-18,23H,8-12H2,1-7H3 ChemAxon inchikey XBPVWACQUMEORV-UHFFFAOYSA-N ChemAxon polar_surface_area 97.36 ChemAxon refractivity 125.9 ChemAxon polarizability 52.17 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 5 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18183 Specdb::CMs 162668 Specdb::MsMs 72990 Specdb::MsMs 72991 Specdb::MsMs 72992 Specdb::MsMs 132060 Specdb::MsMs 132061 Specdb::MsMs 132062 Specdb::MsMs 2751871 Specdb::MsMs 2751872 Specdb::MsMs 2751873 Specdb::MsMs 2930913 Specdb::MsMs 2930914 Specdb::MsMs 2930915 HMDB30155 #<Reference:0x000055ce31cd7468>