Secondary metabolite: beta-Elemene Summary Molecular formula: C15H24
SMILES: C=C[C@]1(C)CC[C@H](C[C@H]1C(=C)C)C(=C)C InChI: InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1 InChIKey: OPFTUNCRGUEPRZ-QLFBSQMISA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: beta-elemene
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 204.36 Log P RDKit 4.75 Topological polar surface area (Å2 ) RDKit 0 Number of hydrogen bond acceptors RDKit 0 Number of hydrogen bond donors RDKit 0 Number of carbon atoms RDKit 15 Number of heavy atoms RDKit 15 Number of heteroatoms RDKit 0 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 6 Number of sp3 hybridized carbon atoms RDKit 9 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.6 Shape complexity RDKit 0.6 Number of rotatable bonds SwissADME 3 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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