1.02010-04-08 22:11:35 UTC2019-11-26 03:11:04 UTCFDB014986AcetyldeoxynivalenolToxin from infected barley. Acetyldeoxynivalenol is found in cereals and cereal products.3-Acetyl don3-acetyldeoxynivalenolAcetyldeoxynivalenolDehydronivalenol monoacetateDeoxynivalenol monoacetateC17H22O7338.3524338.1365530583'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate50722-38-8CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)C(=O)C(O)C21COInChI=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,5-7H2,1-3H3ADFIQZBYNGPCGY-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.TrichothecenesOrganic compoundsLipids and lipid-like moleculesPrenol lipidsSesquiterpenoidsAliphatic heteropolycyclic compoundsCarboxylic acid estersCyclohexenonesDialkyl ethersEpoxidesHydrocarbon derivativesMonocarboxylic acids and derivativesOrganic oxidesOxacyclic compoundsOxanesOxepanesPrimary alcoholsSecondary alcoholsAlcoholAliphatic heteropolycyclic compoundCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterCyclic ketoneCyclohexenoneDialkyl etherEtherHydrocarbon derivativeKetoneMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxaneOxepaneOxiranePrimary alcoholSecondary alcoholTrichothecene skeletonlogp-0.61logs-1.75solubility5.99e+00 g/lmelting_pointMp 185.5-186°logp-0.53pka_strongest_acidic12.75pka_strongest_basic-2.8iupac3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetateaverage_mass338.3524mono_mass338.136553058smilesCC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)C(=O)C(O)C21COformulaC17H22O7inchiInChI=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,5-7H2,1-3H3inchikeyADFIQZBYNGPCGY-UHFFFAOYSA-Npolar_surface_area105.59refractivity80.77polarizability33.55rotatable_bond_count3acceptor_count6donor_count2physiological_charge0formal_charge0Specdb::CMs9335Specdb::CMs44745Specdb::CMs122790Specdb::CMs135768Specdb::CMs143502Specdb::CMs148011Specdb::CMs148014Specdb::CMs279656Specdb::CMs816987Specdb::CMs816988Specdb::CMs816989Specdb::CMs816990Specdb::CMs816991Specdb::CMs816992Specdb::CMs816993Specdb::CMs816994Specdb::CMs816995Specdb::NmrOneD133818Specdb::NmrOneD133819Specdb::NmrOneD133820Specdb::NmrOneD133821Specdb::NmrOneD133822Specdb::NmrOneD133823Specdb::NmrOneD133824Specdb::NmrOneD133825Specdb::NmrOneD133826Specdb::NmrOneD133827Specdb::NmrOneD133828Specdb::NmrOneD133829Specdb::NmrOneD133830Specdb::NmrOneD133831Specdb::NmrOneD133832Specdb::NmrOneD133833Specdb::NmrOneD133834Specdb::NmrOneD133835Specdb::NmrOneD133836Specdb::NmrOneD133837Specdb::MsMs7070Specdb::MsMs7071Specdb::MsMs7072Specdb::MsMs9761Specdb::MsMs9762Specdb::MsMs9763Specdb::MsMs13742Specdb::MsMs13743Specdb::MsMs13744Specdb::MsMs16433Specdb::MsMs16434Specdb::MsMs16435Specdb::MsMs2300967Specdb::MsMs2300968Specdb::MsMs2300969Specdb::MsMs3064949Specdb::MsMs3064950Specdb::MsMs3064951HMDB36137#<Reference:0x00005556761b4280>Breakfast cerealType 2specificCereals and cereal productsUnknowngeneric