1.0 2010-04-08 22:11:36 UTC 2015-07-20 23:13:35 UTC FDB015014 4-Propanoyl-HT2 toxin From Fusarium sporotrichioides 4-Propanoyl-HT2 toxin C25H36O9 480.5479 480.23593275 2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-11'-(propanoyloxy)-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoate 2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-11'-(propanoyloxy)-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoate 104903-80-2 CCC(=O)OC1C(O)C2OC3C=C(C)C(CC3(COC(C)=O)C1(C)C21CO1)OC(=O)CC(C)C InChI=1S/C25H36O9/c1-7-18(27)34-21-20(29)22-25(12-31-25)23(21,6)24(11-30-15(5)26)10-16(14(4)9-17(24)33-22)32-19(28)8-13(2)3/h9,13,16-17,20-22,29H,7-8,10-12H2,1-6H3 HHSVPRXLNYVHLR-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 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 Tricarboxylic acid or derivatives Trichothecene skeleton logp 2.40 ALOGPS logs -3.32 ALOGPS solubility 2.30e-01 g/l ALOGPS melting_point Mp 141-142° logp 1.72 ChemAxon pka_strongest_acidic 13.07 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-11'-(propanoyloxy)-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoate ChemAxon average_mass 480.5479 ChemAxon mono_mass 480.23593275 ChemAxon smiles CCC(=O)OC1C(O)C2OC3C=C(C)C(CC3(COC(C)=O)C1(C)C21CO1)OC(=O)CC(C)C ChemAxon formula C25H36O9 ChemAxon inchi InChI=1S/C25H36O9/c1-7-18(27)34-21-20(29)22-25(12-31-25)23(21,6)24(11-30-15(5)26)10-16(14(4)9-17(24)33-22)32-19(28)8-13(2)3/h9,13,16-17,20-22,29H,7-8,10-12H2,1-6H3 ChemAxon inchikey HHSVPRXLNYVHLR-UHFFFAOYSA-N ChemAxon polar_surface_area 120.89 ChemAxon refractivity 118.17 ChemAxon polarizability 50.54 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 6 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22098 Specdb::CMs 44760 Specdb::CMs 173121 Specdb::MsMs 94896 Specdb::MsMs 94897 Specdb::MsMs 94898 Specdb::MsMs 159027 Specdb::MsMs 159028 Specdb::MsMs 159029 Specdb::MsMs 2717457 Specdb::MsMs 2717458 Specdb::MsMs 2717459 Specdb::MsMs 2961915 Specdb::MsMs 2961916 Specdb::MsMs 2961917 HMDB36161 #<Reference:0x000055ce324427c0>