Secondary metabolite: Gallicynoic acid B Summary Molecular formula: C15H24O4
SMILES: CCCC[C@H](C#C[C@H](/C=CCCCCC(=O)O)O)O InChI: InChI=1S/C15H24O4/c1-2-3-8-13(16)11-12-14(17)9-6-4-5-7-10-15(18)19/h6,9,13-14,16-17H,2-5,7-8,10H2,1H3,(H,18,19)/b9-6-/t13-,14+/m1/s1 InChIKey: USYGFJALDRCDGW-CHOOUNKSSA-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 b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 268.35 Log P RDKit 2.1 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 15 Number of heavy atoms RDKit 19 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 0.13 Number of sp hybridized carbon atoms RDKit 2 Number of sp2 hybridized carbon atoms RDKit 3 Number of sp3 hybridized carbon atoms RDKit 10 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.67 Shape complexity RDKit 0.77 Number of rotatable bonds SwissADME 9 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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