Secondary metabolite: Inonolane A Summary Molecular formula: C15H26O6
SMILES: OCC1CCC(CC1)C(C(C(/C=C(/C(=O)O)C)O)O)(O)C InChI: InChI=1S/C15H26O6/c1-9(14(19)20)7-12(17)13(18)15(2,21)11-5-3-10(8-16)4-6-11/h7,10-13,16-18,21H,3-6,8H2,1-2H3,(H,19,20)/b9-7+ InChIKey: RXXXOLSHEDHXLP-VQHVLOKHSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: inonolane a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 302.37 Log P RDKit 0.29 Topological polar surface area (Å2 ) RDKit 118.22 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 5 Number of carbon atoms RDKit 15 Number of heavy atoms RDKit 21 Number of heteroatoms RDKit 6 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 3 Stereochemical complexity RDKit 0.2 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 3 Number of sp3 hybridized carbon atoms RDKit 12 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.8 Shape complexity RDKit 0.8 Number of rotatable bonds SwissADME 6 Number of aliphatic carbocycles RDKit 1 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 1 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 1 Number of saturated carbocycles RDKit 1 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 1
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