1.0 2010-04-08 22:10:56 UTC 2018-05-29 01:08:09 UTC FDB013847 4,8-Diacetyl-T2-tetrol Mycotoxin production by Fusarium sporotrichioides, Fusarium tricinctum and Haemophilus parainfluenzae 4,8-Diacetyl-T2-tetrol Isoneosolaniol NT 1 NT 1 Toxin Toxin NT 1 Toxin NT-1 Toxin T 1 Toxin T1 C19H26O8 382.4049 382.162767808 4'-(acetyloxy)-10'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl acetate 4'-(acetyloxy)-10'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl acetate 65180-29-2 CC(=O)OC1C(O)C2OC3C=C(C)C(CC3(CO)C1(C)C21CO1)OC(C)=O InChI=1S/C19H26O8/c1-9-5-13-18(7-20,6-12(9)25-10(2)21)17(4)15(26-11(3)22)14(23)16(27-13)19(17)8-24-19/h5,12-16,20,23H,6-8H2,1-4H3 UROCTWOJYLMRHO-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 Hydrocarbon 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 Dicarboxylic acid or derivatives Ether Hydrocarbon derivative Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxepane Oxirane Primary alcohol Secondary alcohol Trichothecene skeleton logp 0.44 ALOGPS logs -2.18 ALOGPS solubility 2.54e+00 g/l ALOGPS melting_point Mp 172.5-173.5° logp -0.85 ChemAxon pka_strongest_acidic 13.07 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 4'-(acetyloxy)-10'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl acetate ChemAxon average_mass 382.4049 ChemAxon mono_mass 382.162767808 ChemAxon smiles CC(=O)OC1C(O)C2OC3C=C(C)C(CC3(CO)C1(C)C21CO1)OC(C)=O ChemAxon formula C19H26O8 ChemAxon inchi InChI=1S/C19H26O8/c1-9-5-13-18(7-20,6-12(9)25-10(2)21)17(4)15(26-11(3)22)14(23)16(27-13)19(17)8-24-19/h5,12-16,20,23H,6-8H2,1-4H3 ChemAxon inchikey UROCTWOJYLMRHO-UHFFFAOYSA-N ChemAxon polar_surface_area 114.82 ChemAxon refractivity 90.62 ChemAxon polarizability 38.35 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15905 Specdb::CMs 44247 Specdb::CMs 163042 Specdb::MsMs 7961 Specdb::MsMs 7962 Specdb::MsMs 7963 Specdb::MsMs 14633 Specdb::MsMs 14634 Specdb::MsMs 14635 Specdb::MsMs 2408066 Specdb::MsMs 2408067 Specdb::MsMs 2408068 Specdb::MsMs 2553865 Specdb::MsMs 2553866 Specdb::MsMs 2553867 Specdb::NmrOneD 130418 Specdb::NmrOneD 130419 Specdb::NmrOneD 130420 Specdb::NmrOneD 130421 Specdb::NmrOneD 130422 Specdb::NmrOneD 130423 Specdb::NmrOneD 130424 Specdb::NmrOneD 130425 Specdb::NmrOneD 130426 Specdb::NmrOneD 130427 Specdb::NmrOneD 130428 Specdb::NmrOneD 130429 Specdb::NmrOneD 130430 Specdb::NmrOneD 130431 Specdb::NmrOneD 130432 Specdb::NmrOneD 130433 Specdb::NmrOneD 130434 Specdb::NmrOneD 130435 Specdb::NmrOneD 130436 Specdb::NmrOneD 130437 HMDB35201 #<Reference:0x000055ce32191828>