1.0 2010-04-08 22:11:36 UTC 2015-07-20 23:13:35 UTC FDB015012 Toxin T2 tetrol Mycotoxin from Fusarium poae and Fusarium sporotrichioides 12,13-Epoxy-trichothec-9-ene-3alpha,4beta,8alpha,15-tetrol T 2 toxin tetraol T-2 Tetraol T-2 tetraol toxin T-2 tetrol T2 tetrol Toxin T 2 tetraol Toxin T 4 Toxin T2 tetrol C15H22O6 298.3316 298.141638436 2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-4',10',11'-triol 2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-4',10',11'-triol 34114-99-3 CC1=CC2OC3C(O)C(O)C(C)(C33CO3)C2(CO)CC1O InChI=1S/C15H22O6/c1-7-3-9-14(5-16,4-8(7)17)13(2)11(19)10(18)12(21-9)15(13)6-20-15/h3,8-12,16-19H,4-6H2,1-2H3 ZAXZBJSXSOISTF-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 Cyclic alcohols and derivatives Dialkyl ethers Epoxides Hydrocarbon derivatives Oxacyclic compounds Oxanes Oxepanes Polyols Primary alcohols Secondary alcohols Alcohol Aliphatic heteropolycyclic compound Cyclic alcohol Dialkyl ether Ether Hydrocarbon derivative Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxepane Oxirane Polyol Primary alcohol Secondary alcohol Trichothecene skeleton logp -1.14 ALOGPS logs -0.67 ALOGPS solubility 6.37e+01 g/l ALOGPS logp -1.7 ChemAxon pka_strongest_acidic 12.96 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-4',10',11'-triol ChemAxon average_mass 298.3316 ChemAxon mono_mass 298.141638436 ChemAxon smiles CC1=CC2OC3C(O)C(O)C(C)(C33CO3)C2(CO)CC1O ChemAxon formula C15H22O6 ChemAxon inchi InChI=1S/C15H22O6/c1-7-3-9-14(5-16,4-8(7)17)13(2)11(19)10(18)12(21-9)15(13)6-20-15/h3,8-12,16-19H,4-6H2,1-2H3 ChemAxon inchikey ZAXZBJSXSOISTF-UHFFFAOYSA-N ChemAxon polar_surface_area 102.68 ChemAxon refractivity 72.31 ChemAxon polarizability 29.83 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 134038 Specdb::NmrOneD 134039 Specdb::NmrOneD 134040 Specdb::NmrOneD 134041 Specdb::NmrOneD 134042 Specdb::NmrOneD 134043 Specdb::NmrOneD 134044 Specdb::NmrOneD 134045 Specdb::NmrOneD 134046 Specdb::NmrOneD 134047 Specdb::NmrOneD 134048 Specdb::NmrOneD 134049 Specdb::NmrOneD 134050 Specdb::NmrOneD 134051 Specdb::NmrOneD 134052 Specdb::NmrOneD 134053 Specdb::NmrOneD 134054 Specdb::NmrOneD 134055 Specdb::NmrOneD 134056 Specdb::NmrOneD 134057 Specdb::MsMs 97965 Specdb::MsMs 97966 Specdb::MsMs 97967 Specdb::MsMs 162777 Specdb::MsMs 162778 Specdb::MsMs 162779 Specdb::MsMs 2834199 Specdb::MsMs 2834200 Specdb::MsMs 2834201 Specdb::MsMs 2871974 Specdb::MsMs 2871975 Specdb::MsMs 2871976 Specdb::CMs 9736 Specdb::CMs 44758 Specdb::CMs 124935 Specdb::CMs 128548 Specdb::CMs 136583 Specdb::CMs 144317 Specdb::CMs 989132 Specdb::CMs 989133 Specdb::CMs 989134 Specdb::CMs 989135 Specdb::CMs 989136 Specdb::CMs 989137 HMDB36159 #<Reference:0x000055ce31c47b60>