Secondary metabolite: Squalene Summary Molecular formula: C30H50
SMILES: C/C(=CCC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/CC/C=C(/CCC=C(C)C)C InChI: InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+ InChIKey: YYGNTYWPHWGJRM-AAJYLUCBSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: squalene
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 410.73 Log P RDKit 10.61 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 30 Number of heavy atoms RDKit 30 Number of heteroatoms RDKit 0 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 12 Number of sp3 hybridized carbon atoms RDKit 18 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.6 Shape complexity RDKit 0.6 Number of rotatable bonds SwissADME 15 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
TOP 802
