Secondary metabolite: Gallicynoic acid A Summary Molecular formula: C14H22O4
SMILES: CCCC[C@H](C#C[C@H](/C=CCCCC(=O)O)O)O InChI: InChI=1S/C14H22O4/c1-2-3-7-12(15)10-11-13(16)8-5-4-6-9-14(17)18/h5,8,12-13,15-16H,2-4,6-7,9H2,1H3,(H,17,18)/b8-5-/t12-,13+/m1/s1 InChIKey: WSAOFJBMEVAKDJ-ODBCZPJSSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Fatty Acyls
Sub class: Fatty acids and conjugates
Synonymous chemical names: gallicynoic acid a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 254.33 Log P RDKit 1.71 Topological polar surface area (Å2 ) RDKit 77.76 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 14 Number of heavy atoms RDKit 18 Number of heteroatoms RDKit 4 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 2 Stereochemical complexity RDKit 0.14 Number of sp hybridized carbon atoms RDKit 2 Number of sp2 hybridized carbon atoms RDKit 3 Number of sp3 hybridized carbon atoms RDKit 9 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.64 Shape complexity RDKit 0.75 Number of rotatable bonds SwissADME 8 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 0 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 0 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 0
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