Secondary metabolite: (-)-Ganotheaecolumol H Summary Molecular formula: C22H26O6
SMILES: C/C(=CCCC1=C[C@@](OC1=O)(OC)c1cc(O)ccc1O)/CC/C=C(/C=O)C InChI: InChI=1S/C22H26O6/c1-15(6-4-8-16(2)14-23)7-5-9-17-13-22(27-3,28-21(17)26)19-12-18(24)10-11-20(19)25/h7-8,10-14,24-25H,4-6,9H2,1-3H3/b15-7+,16-8+/t22-/m0/s1 InChIKey: MOFNDUJXTNIVEF-URUUZNIQSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Terpene lactones
Synonymous chemical names: (-)-ganotheaecolumol h
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 386.44 Log P RDKit 4.03 Topological polar surface area (Å2 ) RDKit 93.06 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 22 Number of heavy atoms RDKit 28 Number of heteroatoms RDKit 6 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 1 Stereochemical complexity RDKit 0.05 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 14 Number of sp3 hybridized carbon atoms RDKit 8 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.36 Shape complexity RDKit 0.36 Number of rotatable bonds SwissADME 9 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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