1.0 2010-04-08 22:13:43 UTC 2019-11-26 03:16:09 UTC FDB018439 Avenalumin III Phytoalexin isolated from oat (Avena sativa) infected with rust fungus (Puccinia coronata). Avenalumin III is found in oat and cereals and cereal products. 2-[4-(4-Hydroxyphenyl)-1,3-butadienyl]-4H-3,1-benzoxazin-4-one, 9CI C18H13NO3 291.3007 291.089543287 2-[(1Z,3E)-4-(4-hydroxyphenyl)buta-1,3-dien-1-yl]-4H-3,1-benzoxazin-4-one 2-[(1Z,3E)-4-(4-hydroxyphenyl)buta-1,3-dien-1-yl]-3,1-benzoxazin-4-one 78214-15-0 OC1=CC=C(\C=C\C=C/C2=NC3=CC=CC=C3C(=O)O2)C=C1 InChI=1S/C18H13NO3/c20-14-11-9-13(10-12-14)5-1-4-8-17-19-16-7-3-2-6-15(16)18(21)22-17/h1-12,20H/b5-1+,8-4- ASJBOIQMTVOWBG-UJURIKRHSA-N belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom). Benzoxazines Organic compounds Organoheterocyclic compounds Benzoxazines Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Oxacyclic compounds Styrenes 1-hydroxy-2-unsubstituted benzenoid Aromatic heteropolycyclic compound Azacycle Benzenoid Benzoxazine Heteroaromatic compound Hydrocarbon derivative Lactone Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Phenol Styrene logp 4.08 ALOGPS logs -5.05 ALOGPS solubility 2.59e-03 g/l ALOGPS logp 4.09 ChemAxon pka_strongest_acidic 9.51 ChemAxon pka_strongest_basic 1.26 ChemAxon iupac 2-[(1Z,3E)-4-(4-hydroxyphenyl)buta-1,3-dien-1-yl]-4H-3,1-benzoxazin-4-one ChemAxon average_mass 291.3007 ChemAxon mono_mass 291.089543287 ChemAxon smiles OC1=CC=C(\C=C\C=C/C2=NC3=CC=CC=C3C(=O)O2)C=C1 ChemAxon formula C18H13NO3 ChemAxon inchi InChI=1S/C18H13NO3/c20-14-11-9-13(10-12-14)5-1-4-8-17-19-16-7-3-2-6-15(16)18(21)22-17/h1-12,20H/b5-1+,8-4- ChemAxon inchikey ASJBOIQMTVOWBG-UJURIKRHSA-N ChemAxon polar_surface_area 58.89 ChemAxon refractivity 88.16 ChemAxon polarizability 30.94 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22977 Specdb::CMs 46171 Specdb::CMs 132470 Specdb::CMs 140204 Specdb::MsMs 59124 Specdb::MsMs 59125 Specdb::MsMs 59126 Specdb::MsMs 115176 Specdb::MsMs 115177 Specdb::MsMs 115178 Specdb::MsMs 2308323 Specdb::MsMs 2308324 Specdb::MsMs 2308325 Specdb::MsMs 2653829 Specdb::MsMs 2653830 Specdb::MsMs 2653831 HMDB38956 #<Reference:0x000055ce2f5bdb20> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Oat Type 1 specific Avena sativa 4498