Secondary metabolite: (3S,4R)-5-phenylpentane-1,3,4-triol Summary Molecular formula: C11H16O3
SMILES: OCC[C@@H]([C@@H](Cc1ccccc1)O)O InChI: InChI=1S/C11H16O3/c12-7-6-10(13)11(14)8-9-4-2-1-3-5-9/h1-5,10-14H,6-8H2/t10-,11+/m0/s1 InChIKey: NBMFDNRJHLWVHY-WDEREUQCSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Fatty Acyls
Sub class: Fatty alcohols
Synonymous chemical names: (3s,4r)-5-phenylpentane-1,3,4-triol
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 196.25 Log P RDKit 0.33 Topological polar surface area (Å2 ) RDKit 60.69 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 11 Number of heavy atoms RDKit 14 Number of heteroatoms RDKit 3 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 2 Stereochemical complexity RDKit 0.18 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 6 Number of sp3 hybridized carbon atoms RDKit 5 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.45 Shape complexity RDKit 0.45 Number of rotatable bonds SwissADME 5 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 0 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 Total number of rings RDKit 1 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 1
TOP 
