1.0 2010-04-08 22:11:16 UTC 2018-05-29 01:12:06 UTC FDB014448 15-Deacetylcalonectrin Metabolite of Calonectria nivalis 15-Deacetylcalonectrin 15-Decalonectrin 15-Desacetylcalonectrin 15-O-Deacetylcalonectrin C17H24O5 308.3695 308.162373878 2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate 2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate 38818-66-5 CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)CCC21CO InChI=1S/C17H24O5/c1-10-4-5-16(8-18)13(6-10)22-14-12(21-11(2)19)7-15(16,3)17(14)9-20-17/h6,12-14,18H,4-5,7-9H2,1-3H3 DFPPNUOWRKIOKO-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 Epoxides Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Oxepanes Primary alcohols Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Ether Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxepane Oxirane Primary alcohol Trichothecene skeleton logp 1.05 ALOGPS logs -2.66 ALOGPS solubility 6.67e-01 g/l ALOGPS melting_point Mp 184-186° logp 0.85 ChemAxon pka_strongest_acidic 15 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate ChemAxon average_mass 308.3695 ChemAxon mono_mass 308.162373878 ChemAxon smiles CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)CCC21CO ChemAxon formula C17H24O5 ChemAxon inchi InChI=1S/C17H24O5/c1-10-4-5-16(8-18)13(6-10)22-14-12(21-11(2)19)7-15(16,3)17(14)9-20-17/h6,12-14,18H,4-5,7-9H2,1-3H3 ChemAxon inchikey DFPPNUOWRKIOKO-UHFFFAOYSA-N ChemAxon polar_surface_area 68.29 ChemAxon refractivity 78.74 ChemAxon polarizability 32.66 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13502 Specdb::CMs 44527 Specdb::CMs 155031 Specdb::MsMs 52992 Specdb::MsMs 52993 Specdb::MsMs 52994 Specdb::MsMs 112266 Specdb::MsMs 112267 Specdb::MsMs 112268 Specdb::MsMs 2457728 Specdb::MsMs 2457729 Specdb::MsMs 2457730 Specdb::MsMs 2480611 Specdb::MsMs 2480612 Specdb::MsMs 2480613 HMDB35724 #<Reference:0x000055ce325441a0>