Secondary metabolite: Hanabiratakelide A Summary Molecular formula: C9H8O5
SMILES: COc1cc2C(=O)OCc2c(c1O)O InChI: InChI=1S/C9H8O5/c1-13-6-2-4-5(3-14-9(4)12)7(10)8(6)11/h2,10-11H,3H2,1H3 InChIKey: LVGUYWAAEWFTQZ-UHFFFAOYSA-N
Chemical classification Kingdom: Organic compounds
Super class: Benzenoids Class: Benzene and substituted derivatives
Sub class: Benzoic acids and derivatives
Synonymous chemical names: hanabiratakelide a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 196.16 Log P RDKit 0.78 Topological polar surface area (Å2 ) RDKit 75.99 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 9 Number of heavy atoms RDKit 14 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 0 Stereochemical complexity RDKit 0 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 2 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.22 Shape complexity RDKit 0.22 Number of rotatable bonds SwissADME 1 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 1 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 Total number of rings RDKit 2 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 2
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