Secondary metabolite: Ganotheaecolumol J Summary Molecular formula: C21H24O6
SMILES: O=C/C(=C/CC/C(=C/CC/C(=C/C(=O)c1cc(O)ccc1O)/C(=O)O)/C)/C InChI: InChI=1S/C21H24O6/c1-14(5-3-7-15(2)13-22)6-4-8-16(21(26)27)11-20(25)18-12-17(23)9-10-19(18)24/h6-7,9-13,23-24H,3-5,8H2,1-2H3,(H,26,27)/b14-6+,15-7+,16-11- InChIKey: SNESRMBZNGFPPA-SMAAXYDBSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: ganotheaecolumol j
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 372.42 Log P RDKit 3.94 Topological polar surface area (Å2 ) RDKit 111.9 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 21 Number of heavy atoms RDKit 27 Number of heteroatoms RDKit 6 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 15 Number of sp3 hybridized carbon atoms RDKit 6 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.29 Shape complexity RDKit 0.29 Number of rotatable bonds SwissADME 10 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 0 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 Total number of rings RDKit 1 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 1
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