Secondary metabolite: Trichothecinol A Summary Molecular formula: C19H24O6
SMILES: C/C=CC(=O)O[C@@H]1[C@@H](O)[C@@H]2[C@]3([C@@]1(C)[C@@]1(C)CC(=O)C(=C[C@H]1O2)C)CO3 InChI: InChI=1S/C19H24O6/c1-5-6-13(21)25-15-14(22)16-19(9-23-19)18(15,4)17(3)8-11(20)10(2)7-12(17)24-16/h5-7,12,14-16,22H,8-9H2,1-4H3/b6-5-/t12-,14-,15-,16-,17+,18-,19+/m1/s1 InChIKey: RVOJMELIZZNGBE-DUGZWPNFSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: trichothecinol a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 348.39 Log P RDKit 1.32 Topological polar surface area (Å2 ) RDKit 85.36 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 19 Number of heavy atoms RDKit 25 Number of heteroatoms RDKit 6 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 7 Stereochemical complexity RDKit 0.37 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 6 Number of sp3 hybridized carbon atoms RDKit 13 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.68 Shape complexity RDKit 0.68 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
TOP 
