1.0 2010-04-08 22:10:45 UTC 2015-07-20 22:59:46 UTC FDB013498 Calonectrin Mycotoxin. of Calonectria nivalis (+)-Calonectrin (3-alpha)-12,13-Epoxytrichothec-9-ene-3,15-diol diacetate Calonectrin C19H26O6 350.4061 350.172938564 10'-(acetyloxy)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate 10'-(acetyloxy)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate CC(=O)OCC12CCC(C)=CC1OC1C(CC2(C)C11CO1)OC(C)=O InChI=1S/C19H26O6/c1-11-5-6-18(9-22-12(2)20)15(7-11)25-16-14(24-13(3)21)8-17(18,4)19(16)10-23-19/h7,14-16H,5-6,8-10H2,1-4H3 IGDIDZAQDRAJRB-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 Dialkyl ethers Dicarboxylic acids and derivatives Epoxides Hydrocarbon derivatives Organic oxides Oxacyclic compounds Oxanes Oxepanes Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Dicarboxylic acid or derivatives Ether Hydrocarbon derivative Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxepane Oxirane Trichothecene skeleton logp 1.60 ALOGPS logs -3.74 ALOGPS solubility 6.34e-02 g/l ALOGPS melting_point Mp 83-85° logp 1.3 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac 10'-(acetyloxy)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate ChemAxon average_mass 350.4061 ChemAxon mono_mass 350.172938564 ChemAxon smiles CC(=O)OCC12CCC(C)=CC1OC1C(CC2(C)C11CO1)OC(C)=O ChemAxon formula C19H26O6 ChemAxon inchi InChI=1S/C19H26O6/c1-11-5-6-18(9-22-12(2)20)15(7-11)25-16-14(24-13(3)21)8-17(18,4)19(16)10-23-19/h7,14-16H,5-6,8-10H2,1-4H3 ChemAxon inchikey IGDIDZAQDRAJRB-UHFFFAOYSA-N ChemAxon polar_surface_area 74.36 ChemAxon refractivity 87.89 ChemAxon polarizability 36.57 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22753 Specdb::CMs 151005 Specdb::MsMs 108705 Specdb::MsMs 108706 Specdb::MsMs 108707 Specdb::MsMs 175989 Specdb::MsMs 175990 Specdb::MsMs 175991 Specdb::MsMs 2820189 Specdb::MsMs 2820190 Specdb::MsMs 2820191 Specdb::MsMs 2858019 Specdb::MsMs 2858020 Specdb::MsMs 2858021 HMDB34915 #<Reference:0x000055ce321a01c0>