1.0 2010-04-08 22:09:30 UTC 2018-05-28 22:26:38 UTC FDB011172 Acetyl-T2 Toxin Metabolite of Fusarium graminearum, Fusarium poae and Fusarium sporotrichioides. Potential contaminant of cereals. 3-Acetyl T-2 3-Acetyl T-2 toxin Acetyl T-2 Acetyl-T-2-toxin Acetyl-T2 Toxin T-2 Acetate T-2 Toxin, acetyl C26H36O10 508.558 508.230847372 10',11'-bis(acetyloxy)-2'-[(acetyloxy)methyl]-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoate 10',11'-bis(acetyloxy)-2'-[(acetyloxy)methyl]-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoate 21259-21-2 CC(C)CC(=O)OC1CC2(COC(C)=O)C(OC3C(OC(C)=O)C(OC(C)=O)C2(C)C32CO2)C=C1C InChI=1S/C26H36O10/c1-13(2)8-20(30)35-18-10-25(11-31-15(4)27)19(9-14(18)3)36-23-21(33-16(5)28)22(34-17(6)29)24(25,7)26(23)12-32-26/h9,13,18-19,21-23H,8,10-12H2,1-7H3 NOTOVTQRFFVBSB-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 Carbonyl compounds Carboxylic acid esters Dialkyl ethers Epoxides Fatty acid esters Hydrocarbon derivatives Organic oxides Oxacyclic compounds Oxanes Oxepanes Tetracarboxylic acids and derivatives Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Ether Fatty acid ester Fatty acyl Hydrocarbon derivative Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxepane Oxirane Tetracarboxylic acid or derivatives Trichothecene skeleton logp 2.51 ALOGPS logs -3.91 ALOGPS solubility 6.19e-02 g/l ALOGPS logp 1.46 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac 10',11'-bis(acetyloxy)-2'-[(acetyloxy)methyl]-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoate ChemAxon average_mass 508.558 ChemAxon mono_mass 508.230847372 ChemAxon smiles CC(C)CC(=O)OC1CC2(COC(C)=O)C(OC3C(OC(C)=O)C(OC(C)=O)C2(C)C32CO2)C=C1C ChemAxon formula C26H36O10 ChemAxon inchi InChI=1S/C26H36O10/c1-13(2)8-20(30)35-18-10-25(11-31-15(4)27)19(9-14(18)3)36-23-21(33-16(5)28)22(34-17(6)29)24(25,7)26(23)12-32-26/h9,13,18-19,21-23H,8,10-12H2,1-7H3 ChemAxon inchikey NOTOVTQRFFVBSB-UHFFFAOYSA-N ChemAxon polar_surface_area 126.96 ChemAxon refractivity 122.69 ChemAxon polarizability 52.41 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 6 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22094 Specdb::MsMs 48975 Specdb::MsMs 48976 Specdb::MsMs 48977 Specdb::MsMs 132474 Specdb::MsMs 132475 Specdb::MsMs 132476 Specdb::MsMs 2430298 Specdb::MsMs 2430299 Specdb::MsMs 2430300 Specdb::MsMs 2508574 Specdb::MsMs 2508575 Specdb::MsMs 2508576 HMDB33164 #<Reference:0x000055ce3218cc10>