1.0 2010-04-08 22:11:23 UTC 2015-07-20 23:09:36 UTC FDB014626 15-Acetoxyscirpen-3,4-diol Mycotoxin from Fusarium roseum and Fusarium sulphureum (3a,4b)-15-Acetoxyscirpen-3,4-diol 15-Acetoxyscirpen-3,4-diol 15-Acetoxyscirpendiol 15-Acetoxyscirpenol 15-Acetylscirpenetriol 15-Mono-O-acetylscirpenol 15-O-Acetylscirpenetriol 4-Deacetylanguidin ANGUIDINE, desacetyl(15-acetoxyscirpene-3,4-diol-bl5732) Deacetylanguidin Desacetylanguidine Monoacetoxyscirpenol C17H24O6 324.3689 324.1572885 10',11'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate 10',11'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate 2623-22-5 CC(=O)OCC12CCC(C)=CC1OC1C(O)C(O)C2(C)C11CO1 InChI=1S/C17H24O6/c1-9-4-5-16(7-21-10(2)18)11(6-9)23-14-12(19)13(20)15(16,3)17(14)8-22-17/h6,11-14,19-20H,4-5,7-8H2,1-3H3 IRXDUBNENLKYTC-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 1,2-diols Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Dialkyl ethers Epoxides Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Oxepanes Secondary alcohols 1,2-diol Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dialkyl ether Ether Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxepane Oxirane Secondary alcohol Trichothecene skeleton logp 0.57 ALOGPS logs -1.87 ALOGPS solubility 4.40e+00 g/l ALOGPS melting_point Mp 172-173° logp -0.064 ChemAxon pka_strongest_acidic 12.98 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac 10',11'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate ChemAxon average_mass 324.3689 ChemAxon mono_mass 324.1572885 ChemAxon smiles CC(=O)OCC12CCC(C)=CC1OC1C(O)C(O)C2(C)C11CO1 ChemAxon formula C17H24O6 ChemAxon inchi InChI=1S/C17H24O6/c1-9-4-5-16(7-21-10(2)18)11(6-9)23-14-12(19)13(20)15(16,3)17(14)8-22-17/h6,11-14,19-20H,4-5,7-8H2,1-3H3 ChemAxon inchikey IRXDUBNENLKYTC-UHFFFAOYSA-N ChemAxon polar_surface_area 88.52 ChemAxon refractivity 79.95 ChemAxon polarizability 33.22 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 90 Specdb::NmrOneD 132838 Specdb::NmrOneD 132839 Specdb::NmrOneD 132840 Specdb::NmrOneD 132841 Specdb::NmrOneD 132842 Specdb::NmrOneD 132843 Specdb::NmrOneD 132844 Specdb::NmrOneD 132845 Specdb::NmrOneD 132846 Specdb::NmrOneD 132847 Specdb::NmrOneD 132848 Specdb::NmrOneD 132849 Specdb::NmrOneD 132850 Specdb::NmrOneD 132851 Specdb::NmrOneD 132852 Specdb::NmrOneD 132853 Specdb::NmrOneD 132854 Specdb::NmrOneD 132855 Specdb::NmrOneD 132856 Specdb::NmrOneD 132857 Specdb::MsMs 6989 Specdb::MsMs 6990 Specdb::MsMs 6991 Specdb::MsMs 13661 Specdb::MsMs 13662 Specdb::MsMs 13663 Specdb::MsMs 2392981 Specdb::MsMs 2392982 Specdb::MsMs 2392983 Specdb::MsMs 2572208 Specdb::MsMs 2572209 Specdb::MsMs 2572210 Specdb::CMs 10102 Specdb::CMs 44600 Specdb::CMs 136460 Specdb::CMs 144194 HMDB35848 #<Reference:0x000055ce3276c388>