1.0 2010-04-08 22:11:53 UTC 2018-05-29 01:19:31 UTC FDB015516 3'-Hydroxy-T2 Toxin Mycotoxin from Fusarium sporotrichiella poae. Metabolite of T2 Toxin. Potential cereal contaminant 3'-Hydroxy T-2 toxin 3'-hydroxy T2 Toxin 3'-Hydroxy-T 2 3'-Hydroxy-T-2 toxin 3'-Hydroxy-T2 Toxin 3'-Hydroxy-toxin T-2 C24H34O10 482.5208 482.215197308 11'-(acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-hydroxy-3-methylbutanoate 11'-(acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-hydroxy-3-methylbutanoate 84474-35-1 CC(=O)OCC12CC(OC(=O)CC(C)(C)O)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C11CO1 InChI=1S/C24H34O10/c1-12-7-16-23(10-30-13(2)25,8-15(12)33-17(27)9-21(4,5)29)22(6)19(32-14(3)26)18(28)20(34-16)24(22)11-31-24/h7,15-16,18-20,28-29H,8-11H2,1-6H3 MLDQZNYFEGLVAS-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 Organic oxides Oxacyclic compounds Oxanes Oxepanes Secondary alcohols Tertiary alcohols Tricarboxylic acids and derivatives Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dialkyl ether 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 Tricarboxylic acid or derivatives Trichothecene skeleton logp 1.26 ALOGPS logs -3.00 ALOGPS solubility 4.83e-01 g/l ALOGPS logp -0.3 ChemAxon pka_strongest_acidic 13.07 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 11'-(acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-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 482.5208 ChemAxon mono_mass 482.215197308 ChemAxon smiles CC(=O)OCC12CC(OC(=O)CC(C)(C)O)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C11CO1 ChemAxon formula C24H34O10 ChemAxon inchi InChI=1S/C24H34O10/c1-12-7-16-23(10-30-13(2)25,8-15(12)33-17(27)9-21(4,5)29)22(6)19(32-14(3)26)18(28)20(34-16)24(22)11-31-24/h7,15-16,18-20,28-29H,8-11H2,1-6H3 ChemAxon inchikey MLDQZNYFEGLVAS-UHFFFAOYSA-N ChemAxon polar_surface_area 141.12 ChemAxon refractivity 115.23 ChemAxon polarizability 48.87 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 7 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21971 Specdb::CMs 44923 Specdb::CMs 161408 Specdb::MsMs 58191 Specdb::MsMs 58192 Specdb::MsMs 58193 Specdb::MsMs 114069 Specdb::MsMs 114070 Specdb::MsMs 114071 Specdb::MsMs 2775005 Specdb::MsMs 2775006 Specdb::MsMs 2775007 Specdb::MsMs 2906817 Specdb::MsMs 2906818 Specdb::MsMs 2906819 Specdb::NmrOneD 136630 Specdb::NmrOneD 136631 Specdb::NmrOneD 136632 Specdb::NmrOneD 136633 Specdb::NmrOneD 136634 Specdb::NmrOneD 136635 Specdb::NmrOneD 136636 Specdb::NmrOneD 136637 Specdb::NmrOneD 136638 Specdb::NmrOneD 136639 Specdb::NmrOneD 136640 Specdb::NmrOneD 136641 Specdb::NmrOneD 136642 Specdb::NmrOneD 136643 Specdb::NmrOneD 136644 Specdb::NmrOneD 136645 Specdb::NmrOneD 136646 Specdb::NmrOneD 136647 Specdb::NmrOneD 136648 Specdb::NmrOneD 136649 HMDB36601 #<Reference:0x000055ce302adab0>