Secondary metabolite: Hept-6-ene-2,4,5-triols Summary Molecular formula: C7H14O3
SMILES: CC(CC(C(C=C)O)O)O InChI: InChI=1S/C7H14O3/c1-3-6(9)7(10)4-5(2)8/h3,5-10H,1,4H2,2H3 InChIKey: KLLWJJXMJAGFQB-UHFFFAOYSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Fatty Acyls
Sub class: Fatty alcohols
Synonymous chemical names: hept-6-ene-2,4,5-triols
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 146.19 Log P RDKit -0.33 Topological polar surface area (Å2 ) RDKit 60.69 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 7 Number of heavy atoms RDKit 10 Number of heteroatoms RDKit 3 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 3 Stereochemical complexity RDKit 0.43 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 2 Number of sp3 hybridized carbon atoms RDKit 5 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.71 Shape complexity RDKit 0.71 Number of rotatable bonds SwissADME 4 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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