1.0 2010-04-08 22:11:36 UTC 2015-07-20 23:13:36 UTC FDB015015 3'-Hydroxy-HT2 toxin Mycotoxin from Fusarium heterosporum 3'-hydroxy Ht-2 Toxin 3'-Hydroxy-HT2 toxin TC3 toxin Toxin TC 3 C22H32O9 440.4841 440.204632622 2'-[(acetyloxy)methyl]-10',11'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-hydroxy-3-methylbutanoate 2'-[(acetyloxy)methyl]-10',11'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-hydroxy-3-methylbutanoate 78368-54-4 CC(=O)OCC12CC(OC(=O)CC(C)(C)O)C(C)=CC1OC1C(O)C(O)C2(C)C11CO1 InChI=1S/C22H32O9/c1-11-6-14-21(9-28-12(2)23,7-13(11)30-15(24)8-19(3,4)27)20(5)17(26)16(25)18(31-14)22(20)10-29-22/h6,13-14,16-18,25-27H,7-10H2,1-5H3 OJBCMLLFVXXDGS-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 Dicarboxylic acids and derivatives Epoxides Fatty acid esters Hydrocarbon derivatives Organic oxides Oxacyclic compounds Oxanes Oxepanes Secondary alcohols Tertiary alcohols Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dialkyl ether Dicarboxylic acid or derivatives Ether Fatty acid ester Fatty acyl Hydrocarbon derivative Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxepane Oxirane Secondary alcohol Tertiary alcohol Trichothecene skeleton logp 0.52 ALOGPS logs -2.65 ALOGPS solubility 9.96e-01 g/l ALOGPS logp -0.74 ChemAxon pka_strongest_acidic 12.97 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 2'-[(acetyloxy)methyl]-10',11'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-hydroxy-3-methylbutanoate ChemAxon average_mass 440.4841 ChemAxon mono_mass 440.204632622 ChemAxon smiles CC(=O)OCC12CC(OC(=O)CC(C)(C)O)C(C)=CC1OC1C(O)C(O)C2(C)C11CO1 ChemAxon formula C22H32O9 ChemAxon inchi InChI=1S/C22H32O9/c1-11-6-14-21(9-28-12(2)23,7-13(11)30-15(24)8-19(3,4)27)20(5)17(26)16(25)18(31-14)22(20)10-29-22/h6,13-14,16-18,25-27H,7-10H2,1-5H3 ChemAxon inchikey OJBCMLLFVXXDGS-UHFFFAOYSA-N ChemAxon polar_surface_area 135.05 ChemAxon refractivity 106.07 ChemAxon polarizability 44.87 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14076 Specdb::CMs 44761 Specdb::CMs 155649 Specdb::NmrOneD 134078 Specdb::NmrOneD 134079 Specdb::NmrOneD 134080 Specdb::NmrOneD 134081 Specdb::NmrOneD 134082 Specdb::NmrOneD 134083 Specdb::NmrOneD 134084 Specdb::NmrOneD 134085 Specdb::NmrOneD 134086 Specdb::NmrOneD 134087 Specdb::NmrOneD 134088 Specdb::NmrOneD 134089 Specdb::NmrOneD 134090 Specdb::NmrOneD 134091 Specdb::NmrOneD 134092 Specdb::NmrOneD 134093 Specdb::NmrOneD 134094 Specdb::NmrOneD 134095 Specdb::NmrOneD 134096 Specdb::NmrOneD 134097 Specdb::MsMs 58542 Specdb::MsMs 58543 Specdb::MsMs 58544 Specdb::MsMs 114483 Specdb::MsMs 114484 Specdb::MsMs 114485 Specdb::MsMs 2309364 Specdb::MsMs 2309365 Specdb::MsMs 2309366 Specdb::MsMs 2656711 Specdb::MsMs 2656712 Specdb::MsMs 2656713 HMDB36162 #<Reference:0x000055ce31d3ce08>