1.0 2010-04-08 22:09:40 UTC 2018-05-28 22:27:45 UTC FDB011482 15-Acetyl-4-deoxynivalenol Mycotoxin production by Fusarium graminearum and Gibberella zeae. 15-Acetoxy-12,13-epoxy-3,7-dihydroxy-9-trichothecen-8-one 15-Acetyl-4-deoxynivalenol 15-Acetyldeoxynivalenol 15-acetylvomitoxin C17H22O7 338.3524 338.136553058 3',10'-dihydroxy-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate 3',10'-dihydroxy-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate 88337-96-6 CC(=O)OCC12C(O)C(=O)C(C)=CC1OC1C(O)CC2(C)C11CO1 InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3 IDGRYIRJIFKTAN-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 Cyclic alcohols and derivatives Cyclohexenones Dialkyl ethers Epoxides Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Oxepanes Secondary alcohols Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol 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 Secondary alcohol Trichothecene skeleton logp -0.54 ALOGPS logs -1.73 ALOGPS solubility 6.31e+00 g/l ALOGPS melting_point Mp 140-141° logp -0.53 ChemAxon pka_strongest_acidic 12.74 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 3',10'-dihydroxy-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate ChemAxon average_mass 338.3524 ChemAxon mono_mass 338.136553058 ChemAxon smiles CC(=O)OCC12C(O)C(=O)C(C)=CC1OC1C(O)CC2(C)C11CO1 ChemAxon formula C17H22O7 ChemAxon inchi InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3 ChemAxon inchikey IDGRYIRJIFKTAN-UHFFFAOYSA-N ChemAxon polar_surface_area 105.59 ChemAxon refractivity 80.77 ChemAxon polarizability 33.29 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9315 Specdb::CMs 43294 Specdb::CMs 117614 Specdb::CMs 152370 Specdb::CMs 811217 Specdb::CMs 811218 Specdb::CMs 811219 Specdb::CMs 811220 Specdb::CMs 811221 Specdb::CMs 811222 Specdb::CMs 811223 Specdb::CMs 811224 Specdb::CMs 811225 Specdb::CMs 811226 Specdb::CMs 811227 Specdb::MsMs 47607 Specdb::MsMs 47608 Specdb::MsMs 47609 Specdb::MsMs 175500 Specdb::MsMs 175501 Specdb::MsMs 175502 Specdb::MsMs 2320514 Specdb::MsMs 2320515 Specdb::MsMs 2320516 Specdb::MsMs 2619011 Specdb::MsMs 2619012 Specdb::MsMs 2619013 Specdb::NmrOneD 119958 Specdb::NmrOneD 119959 Specdb::NmrOneD 119960 Specdb::NmrOneD 119961 Specdb::NmrOneD 119962 Specdb::NmrOneD 119963 Specdb::NmrOneD 119964 Specdb::NmrOneD 119965 Specdb::NmrOneD 119966 Specdb::NmrOneD 119967 Specdb::NmrOneD 119968 Specdb::NmrOneD 119969 Specdb::NmrOneD 119970 Specdb::NmrOneD 119971 Specdb::NmrOneD 119972 Specdb::NmrOneD 119973 Specdb::NmrOneD 119974 Specdb::NmrOneD 119975 Specdb::NmrOneD 119976 Specdb::NmrOneD 119977 HMDB33444 #<Reference:0x000055ce2ec4c8c0>