Secondary metabolite: Pleuroton B Summary Molecular formula: C15H22O5
SMILES: CC(=CC(=O)[C@@]1(O)O[C@H]2[C@@H](C1=C)CC[C@]([C@@H]2O)(C)O)C InChI: InChI=1S/C15H22O5/c1-8(2)7-11(16)15(19)9(3)10-5-6-14(4,18)13(17)12(10)20-15/h7,10,12-13,17-19H,3,5-6H2,1-2,4H3/t10-,12+,13-,14+,15+/m1/s1 InChIKey: CSKMHNCYXRGSKR-HUGQBSPZSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Monoterpenoids
Synonymous chemical names: pleuroton b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 282.34 Log P RDKit 0.69 Topological polar surface area (Å2 ) RDKit 86.99 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 15 Number of heavy atoms RDKit 20 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 5 Stereochemical complexity RDKit 0.33 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 5 Number of sp3 hybridized carbon atoms RDKit 10 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.67 Shape complexity RDKit 0.67 Number of rotatable bonds SwissADME 2 Number of aliphatic carbocycles RDKit 1 Number of aliphatic heterocycles RDKit 1 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 1 Number of saturated heterocycles RDKit 1 Number of saturated rings RDKit 2 Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
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