Secondary metabolite: Fornicin C Summary Molecular formula: C21H28O5
SMILES: C/C(=CCCC(C(=O)O)CC(=O)c1cc(O)ccc1O)/CCC=C(C)C InChI: InChI=1S/C21H28O5/c1-14(2)6-4-7-15(3)8-5-9-16(21(25)26)12-20(24)18-13-17(22)10-11-19(18)23/h6,8,10-11,13,16,22-23H,4-5,7,9,12H2,1-3H3,(H,25,26)/b15-8+ InChIKey: PNXHXPQJFNVWQM-OVCLIPMQSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: fornicin c
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 360.45 Log P RDKit 4.84 Topological polar surface area (Å2 ) RDKit 94.83 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 21 Number of heavy atoms RDKit 26 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 1 Stereochemical complexity RDKit 0.05 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 12 Number of sp3 hybridized carbon atoms RDKit 9 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.43 Shape complexity RDKit 0.43 Number of rotatable bonds SwissADME 10 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
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