Secondary metabolite: Phellilin B Summary Molecular formula: C15H22O3
SMILES: OC(=O)/C=C(/[C@@H]1CC2=CCCC(C2[C@@H]1O)(C)C)C InChI: InChI=1S/C15H22O3/c1-9(7-12(16)17)11-8-10-5-4-6-15(2,3)13(10)14(11)18/h5,7,11,13-14,18H,4,6,8H2,1-3H3,(H,16,17)/b9-7+/t11-,13?,14+/m0/s1 InChIKey: GNCWMCSOOYUYGR-FWDJADKCSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Monoterpenoids
Synonymous chemical names: phellilin b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 250.34 Log P RDKit 2.76 Topological polar surface area (Å2 ) RDKit 57.53 Number of hydrogen bond acceptors RDKit 2 Number of hydrogen bond donors RDKit 2 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 3 Stereochemical complexity RDKit 0.2 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 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 1 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
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