1.0 2010-04-08 22:13:49 UTC 2025-11-19 02:12:39 UTC FDB018604 4-Acetylzearalenone Metabolite of Fusarium graminearum 4-Acetylzearalenone C20H24O6 360.401 360.1572885 16-hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-14-yl acetate 16-hydroxy-3-methyl-1,7-dioxo-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecin-14-yl acetate 119950-10-6 CC1CCCC(=O)CCC\C=C\C2=CC(OC(C)=O)=CC(O)=C2C(=O)O1 InChI=1S/C20H24O6/c1-13-7-6-10-16(22)9-5-3-4-8-15-11-17(26-14(2)21)12-18(23)19(15)20(24)25-13/h4,8,11-13,23H,3,5-7,9-10H2,1-2H3/b8-4+ CTKJAUGEWDLMLQ-XBXARRHUSA-N belongs to the class of organic compounds known as zearalenones. These are macrolides which contains a fourteen-member lactone fused to 1,3-dihydroxybenzene. Zearalenones Organic compounds Phenylpropanoids and polyketides Macrolides and analogues Zearalenones Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Carboxylic acid esters Cyclic ketones Dicarboxylic acids and derivatives Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Vinylogous acids 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic heteropolycyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic ketone Dicarboxylic acid or derivatives Hydrocarbon derivative Ketone Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Vinylogous acid Zearalenone-skeleton logp 3.40 ALOGPS logs -4.37 ALOGPS solubility 1.52e-02 g/l ALOGPS logp 4.28 ChemAxon pka_strongest_acidic 9.15 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac 16-hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-14-yl acetate ChemAxon average_mass 360.401 ChemAxon mono_mass 360.1572885 ChemAxon smiles CC1CCCC(=O)CCC\C=C\C2=CC(OC(C)=O)=CC(O)=C2C(=O)O1 ChemAxon formula C20H24O6 ChemAxon inchi InChI=1S/C20H24O6/c1-13-7-6-10-16(22)9-5-3-4-8-15-11-17(26-14(2)21)12-18(23)19(15)20(24)25-13/h4,8,11-13,23H,3,5-7,9-10H2,1-2H3/b8-4+ ChemAxon inchikey CTKJAUGEWDLMLQ-XBXARRHUSA-N ChemAxon polar_surface_area 89.9 ChemAxon refractivity 97.49 ChemAxon polarizability 38.82 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24236 Specdb::CMs 46260 Specdb::CMs 146149 Specdb::MsMs 49605 Specdb::MsMs 49606 Specdb::MsMs 49607 Specdb::MsMs 117711 Specdb::MsMs 117712 Specdb::MsMs 117713 Specdb::MsMs 2692544 Specdb::MsMs 2692545 Specdb::MsMs 2692546 Specdb::MsMs 2985644 Specdb::MsMs 2985645 Specdb::MsMs 2985646 HMDB0039100