Secondary metabolite: Gallicynoic acid E Summary Molecular formula: C18H30O5
SMILES: CCCCC(C#CC(/C=CCCCCCC(CC(=O)O)O)O)O InChI: InChI=1S/C18H30O5/c1-2-3-9-15(19)12-13-16(20)10-7-5-4-6-8-11-17(21)14-18(22)23/h7,10,15-17,19-21H,2-6,8-9,11,14H2,1H3,(H,22,23)/b10-7- InChIKey: IRDUBXGVWQSMKQ-YFHOEESVSA-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 e
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 326.43 Log P RDKit 2.24 Topological polar surface area (Å2 ) RDKit 97.99 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 4 Number of carbon atoms RDKit 18 Number of heavy atoms RDKit 23 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 3 Stereochemical complexity RDKit 0.17 Number of sp hybridized carbon atoms RDKit 2 Number of sp2 hybridized carbon atoms RDKit 3 Number of sp3 hybridized carbon atoms RDKit 13 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.72 Shape complexity RDKit 0.81 Number of rotatable bonds SwissADME 12 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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