1.0 2010-04-08 22:11:36 UTC 2018-05-29 01:16:27 UTC FDB015011 4-Deacetylneosolaniol Mycotoxin production by Fusarium heterosporum 4-Deacetylneosolaniol 4-Desacetylneosolaniol TMR 1 C17H24O7 340.3683 340.152203122 4',10',11'-trihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate 4',10',11'-trihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate 74833-39-9 CC(=O)OCC12CC(O)C(C)=CC1OC1C(O)C(O)C2(C)C11CO1 InChI=1S/C17H24O7/c1-8-4-11-16(5-10(8)19,6-22-9(2)18)15(3)13(21)12(20)14(24-11)17(15)7-23-17/h4,10-14,19-21H,5-7H2,1-3H3 FCLYQYOJLQDQNA-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 Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Oxepanes Polyols Secondary alcohols 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 Polyol Secondary alcohol Trichothecene skeleton logp -0.37 ALOGPS logs -1.48 ALOGPS solubility 1.13e+01 g/l ALOGPS logp -1.3 ChemAxon pka_strongest_acidic 12.97 ChemAxon pka_strongest_basic -3 ChemAxon iupac 4',10',11'-trihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate ChemAxon average_mass 340.3683 ChemAxon mono_mass 340.152203122 ChemAxon smiles CC(=O)OCC12CC(O)C(C)=CC1OC1C(O)C(O)C2(C)C11CO1 ChemAxon formula C17H24O7 ChemAxon inchi InChI=1S/C17H24O7/c1-8-4-11-16(5-10(8)19,6-22-9(2)18)15(3)13(21)12(20)14(24-11)17(15)7-23-17/h4,10-14,19-21H,5-7H2,1-3H3 ChemAxon inchikey FCLYQYOJLQDQNA-UHFFFAOYSA-N ChemAxon polar_surface_area 108.75 ChemAxon refractivity 81.46 ChemAxon polarizability 33.9 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10970 Specdb::CMs 44757 Specdb::CMs 146283 Specdb::NmrOneD 134018 Specdb::NmrOneD 134019 Specdb::NmrOneD 134020 Specdb::NmrOneD 134021 Specdb::NmrOneD 134022 Specdb::NmrOneD 134023 Specdb::NmrOneD 134024 Specdb::NmrOneD 134025 Specdb::NmrOneD 134026 Specdb::NmrOneD 134027 Specdb::NmrOneD 134028 Specdb::NmrOneD 134029 Specdb::NmrOneD 134030 Specdb::NmrOneD 134031 Specdb::NmrOneD 134032 Specdb::NmrOneD 134033 Specdb::NmrOneD 134034 Specdb::NmrOneD 134035 Specdb::NmrOneD 134036 Specdb::NmrOneD 134037 Specdb::MsMs 49521 Specdb::MsMs 49522 Specdb::MsMs 49523 Specdb::MsMs 173112 Specdb::MsMs 173113 Specdb::MsMs 173114 Specdb::MsMs 2341707 Specdb::MsMs 2341708 Specdb::MsMs 2341709 Specdb::MsMs 2593198 Specdb::MsMs 2593199 Specdb::MsMs 2593200 HMDB36158 #<Reference:0x000055ce31706b38>