1.0 2010-04-08 22:11:18 UTC 2018-05-29 01:12:30 UTC FDB014496 3-Hydroxytrichothecene Isolated from Fusarium species Dec. production of Trichotriol <ht>JXX63-D</ht> 12,13-Epoxy-(3alpha)-trichothec-9-en-3-ol 12,13-Epoxy-trichothec-9-en-3alpha-ol 3-Hydroxytrichothecene Isotrichodermol Trichothec-9-en-3-ol, 12,13-epoxy-, (3alpha)- Trichothec-9-en-3alpha-ol, 12,13-epoxy- C15H22O3 250.3334 250.15689457 1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-ol 1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-ol 104155-10-4 CC1=CC2OC3C(O)CC(C)(C33CO3)C2(C)CC1 InChI=1S/C15H22O3/c1-9-4-5-13(2)11(6-9)18-12-10(16)7-14(13,3)15(12)8-17-15/h6,10-12,16H,4-5,7-8H2,1-3H3 ICJDGHMOMSQSLB-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 Cyclic alcohols and derivatives Dialkyl ethers Epoxides Hydrocarbon derivatives Oxacyclic compounds Oxanes Oxepanes Secondary alcohols Alcohol Aliphatic heteropolycyclic compound Cyclic alcohol Dialkyl ether Ether Hydrocarbon derivative Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxepane Oxirane Secondary alcohol Trichothecene skeleton logp 1.60 ALOGPS logs -2.42 ALOGPS solubility 9.51e-01 g/l ALOGPS logp 1.69 ChemAxon pka_strongest_acidic 14.08 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-ol ChemAxon average_mass 250.3334 ChemAxon mono_mass 250.15689457 ChemAxon smiles CC1=CC2OC3C(O)CC(C)(C33CO3)C2(C)CC1 ChemAxon formula C15H22O3 ChemAxon inchi InChI=1S/C15H22O3/c1-9-4-5-13(2)11(6-9)18-12-10(16)7-14(13,3)15(12)8-17-15/h6,10-12,16H,4-5,7-8H2,1-3H3 ChemAxon inchikey ICJDGHMOMSQSLB-UHFFFAOYSA-N ChemAxon polar_surface_area 41.99 ChemAxon refractivity 67.81 ChemAxon polarizability 27.54 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9473 Specdb::CMs 44545 Specdb::CMs 131477 Specdb::CMs 139211 Specdb::MsMs 43887 Specdb::MsMs 43888 Specdb::MsMs 43889 Specdb::MsMs 147930 Specdb::MsMs 147931 Specdb::MsMs 147932 Specdb::MsMs 2394409 Specdb::MsMs 2394410 Specdb::MsMs 2394411 Specdb::MsMs 2571686 Specdb::MsMs 2571687 Specdb::MsMs 2571688 HMDB35760 #<Reference:0x000055ce325af158>