1.0 2010-04-08 22:11:04 UTC 2015-07-20 23:04:38 UTC FDB014071 T2 Triol Mycotoxin from Fusarium sporotrichiella 12,13-Epoxy-trichothec-9-ene-3alpha,4beta,8alpha,15-tetrol 8-isovalerate Deacetyl HT 2 toxin Deacetyl-HT-2 toxin T 2 triol T-2 triol T2 Triol Toxin T 2 triol Toxin T 3 Toxin T-2 Triol C20H30O7 382.448 382.199153314 10',11'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoate 10',11'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoate 34114-98-2 CC(C)CC(=O)OC1CC2(CO)C(OC3C(O)C(O)C2(C)C32CO2)C=C1C InChI=1S/C20H30O7/c1-10(2)5-14(22)26-12-7-19(8-21)13(6-11(12)3)27-17-15(23)16(24)18(19,4)20(17)9-25-20/h6,10,12-13,15-17,21,23-24H,5,7-9H2,1-4H3 DDAUKBBLCGQHIP-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 Cyclic alcohols and derivatives Dialkyl ethers Epoxides Fatty acid esters 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 alcohol Dialkyl ether Ether Fatty acid ester Fatty acyl Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxepane Oxirane Primary alcohol Secondary alcohol Trichothecene skeleton logp 0.55 ALOGPS logs -2.17 ALOGPS solubility 2.58e+00 g/l ALOGPS logp 0.14 ChemAxon pka_strongest_acidic 12.97 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 10',11'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoate ChemAxon average_mass 382.448 ChemAxon mono_mass 382.199153314 ChemAxon smiles CC(C)CC(=O)OC1CC2(CO)C(OC3C(O)C(O)C2(C)C32CO2)C=C1C ChemAxon formula C20H30O7 ChemAxon inchi InChI=1S/C20H30O7/c1-10(2)5-14(22)26-12-7-19(8-21)13(6-11(12)3)27-17-15(23)16(24)18(19,4)20(17)9-25-20/h6,10,12-13,15-17,21,23-24H,5,7-9H2,1-4H3 ChemAxon inchikey DDAUKBBLCGQHIP-UHFFFAOYSA-N ChemAxon polar_surface_area 108.75 ChemAxon refractivity 95.24 ChemAxon polarizability 39.98 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16080 Specdb::CMs 44371 Specdb::CMs 134501 Specdb::CMs 142235 Specdb::MsMs 99504 Specdb::MsMs 99505 Specdb::MsMs 99506 Specdb::MsMs 164646 Specdb::MsMs 164647 Specdb::MsMs 164648 Specdb::MsMs 2322376 Specdb::MsMs 2322377 Specdb::MsMs 2322378 Specdb::MsMs 2615814 Specdb::MsMs 2615815 Specdb::MsMs 2615816 HMDB35396 #<Reference:0x000055ce31fb29f8>