Secondary metabolite: 8-Deoxytrichothecin Summary Molecular formula: C19H26O4
SMILES: C/C=CC(=O)O[C@@H]1C[C@@H]2[C@]3([C@@]1(C)[C@@]1(C)CCC(=C[C@H]1O2)C)CO3 InChI: InChI=1S/C19H26O4/c1-5-6-16(20)23-14-10-15-19(11-21-19)18(14,4)17(3)8-7-12(2)9-13(17)22-15/h5-6,9,13-15H,7-8,10-11H2,1-4H3/b6-5-/t13-,14-,15-,17+,18-,19+/m1/s1 InChIKey: RBFUHBMJPDGPAT-HULHSAFCSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: 8-deoxytrichothecin
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 318.41 Log P RDKit 3.17 Topological polar surface area (Å2 ) RDKit 48.06 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 0 Number of carbon atoms RDKit 19 Number of heavy atoms RDKit 23 Number of heteroatoms RDKit 4 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 6 Stereochemical complexity RDKit 0.32 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 5 Number of sp3 hybridized carbon atoms RDKit 14 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.74 Shape complexity RDKit 0.74 Number of rotatable bonds SwissADME 3 Number of aliphatic carbocycles RDKit 2 Number of aliphatic heterocycles RDKit 2 Number of aliphatic rings RDKit 4 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 4 Number of saturated carbocycles RDKit 1 Number of saturated heterocycles RDKit 2 Number of saturated rings RDKit 3 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
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