Secondary metabolite: Phellilin A Summary Molecular formula: C15H20O3
SMILES: OC(=O)/C=C(/[C@@H]1CC2=C(C1)C(C)(C)CCC2=O)C InChI: InChI=1S/C15H20O3/c1-9(6-14(17)18)10-7-11-12(8-10)15(2,3)5-4-13(11)16/h6,10H,4-5,7-8H2,1-3H3,(H,17,18)/b9-6+/t10-/m1/s1 InChIKey: KWLZQMPOIJYXDR-OLKPEBQYSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Monoterpenoids
Synonymous chemical names: phellilin a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 248.32 Log P RDKit 3.11 Topological polar surface area (Å2 ) RDKit 54.37 Number of hydrogen bond acceptors RDKit 2 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 15 Number of heavy atoms RDKit 18 Number of heteroatoms RDKit 3 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 1 Stereochemical complexity RDKit 0.07 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 6 Number of sp3 hybridized carbon atoms RDKit 9 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.6 Shape complexity RDKit 0.6 Number of rotatable bonds SwissADME 2 Number of aliphatic carbocycles RDKit 2 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 2 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 2 Number of saturated carbocycles RDKit 0 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 0 Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
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