Secondary metabolite: Gallicynoic acid D Summary Molecular formula: C18H30O4
SMILES: CCCC[C@H](C#C[C@H](/C=CCCCCCCCC(=O)O)O)O InChI: InChI=1S/C18H30O4/c1-2-3-11-16(19)14-15-17(20)12-9-7-5-4-6-8-10-13-18(21)22/h9,12,16-17,19-20H,2-8,10-11,13H2,1H3,(H,21,22)/b12-9-/t16-,17+/m1/s1 InChIKey: ABCUJZSRBYAWAE-CDLZWKSISA-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 d
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 310.43 Log P RDKit 3.27 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 18 Number of heavy atoms RDKit 22 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 0.11 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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