1.0 2010-04-08 22:11:35 UTC 2019-11-26 03:11:04 UTC FDB014986 Acetyldeoxynivalenol Toxin from infected barley. Acetyldeoxynivalenol is found in cereals and cereal products. 3-Acetyl don 3-acetyldeoxynivalenol Acetyldeoxynivalenol Dehydronivalenol monoacetate Deoxynivalenol monoacetate C17H22O7 338.3524 338.136553058 3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate 3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate 50722-38-8 CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)C(=O)C(O)C21CO InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3 ADFIQZBYNGPCGY-UHFFFAOYSA-N belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain. Trichothecenes Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic heteropolycyclic compounds Carboxylic acid esters Cyclohexenones Dialkyl ethers Epoxides Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Oxepanes Primary alcohols Secondary alcohols Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic ketone Cyclohexenone Dialkyl ether Ether Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxepane Oxirane Primary alcohol Secondary alcohol Trichothecene skeleton logp -0.61 ALOGPS logs -1.75 ALOGPS solubility 5.99e+00 g/l ALOGPS melting_point Mp 185.5-186° logp -0.53 ChemAxon pka_strongest_acidic 12.75 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate ChemAxon average_mass 338.3524 ChemAxon mono_mass 338.136553058 ChemAxon smiles CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)C(=O)C(O)C21CO ChemAxon formula C17H22O7 ChemAxon inchi InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3 ChemAxon inchikey ADFIQZBYNGPCGY-UHFFFAOYSA-N ChemAxon polar_surface_area 105.59 ChemAxon refractivity 80.77 ChemAxon polarizability 33.55 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9335 Specdb::CMs 44745 Specdb::CMs 122790 Specdb::CMs 135768 Specdb::CMs 143502 Specdb::CMs 148011 Specdb::CMs 148014 Specdb::CMs 279656 Specdb::CMs 816987 Specdb::CMs 816988 Specdb::CMs 816989 Specdb::CMs 816990 Specdb::CMs 816991 Specdb::CMs 816992 Specdb::CMs 816993 Specdb::CMs 816994 Specdb::CMs 816995 Specdb::MsMs 7070 Specdb::MsMs 7071 Specdb::MsMs 7072 Specdb::MsMs 9761 Specdb::MsMs 9762 Specdb::MsMs 9763 Specdb::MsMs 13742 Specdb::MsMs 13743 Specdb::MsMs 13744 Specdb::MsMs 16433 Specdb::MsMs 16434 Specdb::MsMs 16435 Specdb::MsMs 2300967 Specdb::MsMs 2300968 Specdb::MsMs 2300969 Specdb::MsMs 3064949 Specdb::MsMs 3064950 Specdb::MsMs 3064951 Specdb::NmrOneD 133818 Specdb::NmrOneD 133819 Specdb::NmrOneD 133820 Specdb::NmrOneD 133821 Specdb::NmrOneD 133822 Specdb::NmrOneD 133823 Specdb::NmrOneD 133824 Specdb::NmrOneD 133825 Specdb::NmrOneD 133826 Specdb::NmrOneD 133827 Specdb::NmrOneD 133828 Specdb::NmrOneD 133829 Specdb::NmrOneD 133830 Specdb::NmrOneD 133831 Specdb::NmrOneD 133832 Specdb::NmrOneD 133833 Specdb::NmrOneD 133834 Specdb::NmrOneD 133835 Specdb::NmrOneD 133836 Specdb::NmrOneD 133837 HMDB36137 #<Reference:0x000055ce32b1d680> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic