1.0 2010-04-08 22:11:36 UTC 2015-07-20 23:13:34 UTC FDB015010 15-Deacetylneosolaniol Mycotoxin from Fusarium sporotrichioides and Fusarium tricinctum 15-Deacetylneosolaniol 5-Hydroxyxanthotoxin NT 2 Toxin NT-2 toxin Toxin NT 2 Toxin NT-2 C17H24O7 340.3683 340.152203122 4',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl acetate 4',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl acetate 76348-84-0 CC(=O)OC1C(O)C2OC3C=C(C)C(O)CC3(CO)C1(C)C21CO1 InChI=1S/C17H24O7/c1-8-4-11-16(6-18,5-10(8)20)15(3)13(23-9(2)19)12(21)14(24-11)17(15)7-22-17/h4,10-14,18,20-21H,5-7H2,1-3H3 CSYVMZMEBKUDRQ-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 Primary alcohols 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 Primary alcohol Secondary alcohol Trichothecene skeleton logp -0.38 ALOGPS logs -1.47 ALOGPS solubility 1.15e+01 g/l ALOGPS melting_point Mp 172-173° logp -1.3 ChemAxon pka_strongest_acidic 13.05 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 4',10'-dihydroxy-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 340.3683 ChemAxon mono_mass 340.152203122 ChemAxon smiles CC(=O)OC1C(O)C2OC3C=C(C)C(O)CC3(CO)C1(C)C21CO1 ChemAxon formula C17H24O7 ChemAxon inchi InChI=1S/C17H24O7/c1-8-4-11-16(6-18,5-10(8)20)15(3)13(23-9(2)19)12(21)14(24-11)17(15)7-22-17/h4,10-14,18,20-21H,5-7H2,1-3H3 ChemAxon inchikey CSYVMZMEBKUDRQ-UHFFFAOYSA-N ChemAxon polar_surface_area 108.75 ChemAxon refractivity 81.46 ChemAxon polarizability 34.02 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 90624 Specdb::MsMs 90625 Specdb::MsMs 90626 Specdb::MsMs 153813 Specdb::MsMs 153814 Specdb::MsMs 153815 Specdb::MsMs 2468257 Specdb::MsMs 2468258 Specdb::MsMs 2468259 Specdb::MsMs 2497784 Specdb::MsMs 2497785 Specdb::MsMs 2497786 Specdb::NmrOneD 133998 Specdb::NmrOneD 133999 Specdb::NmrOneD 134000 Specdb::NmrOneD 134001 Specdb::NmrOneD 134002 Specdb::NmrOneD 134003 Specdb::NmrOneD 134004 Specdb::NmrOneD 134005 Specdb::NmrOneD 134006 Specdb::NmrOneD 134007 Specdb::NmrOneD 134008 Specdb::NmrOneD 134009 Specdb::NmrOneD 134010 Specdb::NmrOneD 134011 Specdb::NmrOneD 134012 Specdb::NmrOneD 134013 Specdb::NmrOneD 134014 Specdb::NmrOneD 134015 Specdb::NmrOneD 134016 Specdb::NmrOneD 134017 Specdb::CMs 16774 Specdb::CMs 44756 Specdb::CMs 136671 Specdb::CMs 144405 HMDB36157 2082 #<Reference:0x000055ce3212a718>