Secondary metabolite: Trichothecolone Summary Molecular formula: C15H20O4
SMILES: CC1=C[C@H]2O[C@@H]3C[C@H](C([C@]2(CC1=O)C)(C13CO1)C)O InChI: InChI=1S/C15H20O4/c1-8-4-11-13(2,6-9(8)16)14(3)10(17)5-12(19-11)15(14)7-18-15/h4,10-12,17H,5-7H2,1-3H3/t10-,11-,12-,13+,14?,15?/m1/s1 InChIKey: BURHPZJXARNGQY-YNBGEIFUSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: trichothecolone
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 264.32 Log P RDKit 1.22 Topological polar surface area (Å2 ) RDKit 59.06 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 15 Number of heavy atoms RDKit 19 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 0.4 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 3 Number of sp3 hybridized carbon atoms RDKit 12 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.8 Shape complexity RDKit 0.8 Number of rotatable bonds SwissADME 0 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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