Secondary metabolite: Antroquinonol Summary Molecular formula: C24H38O4
SMILES: COC1=C(OC)C(=O)[C@@H]([C@H]([C@H]1O)C/C=C(/CC/C=C(/CCC=C(C)C)C)C)C InChI: InChI=1S/C24H38O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14,19-20,22,26H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+/t19-,20-,22-/m1/s1 InChIKey: LJTSIMVOOOLKOL-FNRDIUJOSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Diterpenoids
Synonymous chemical names: antroquinonol, antroquinonol d
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 390.56 Log P RDKit 5.5 Topological polar surface area (Å2 ) RDKit 55.76 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 24 Number of heavy atoms RDKit 28 Number of heteroatoms RDKit 4 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 3 Stereochemical complexity RDKit 0.12 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 9 Number of sp3 hybridized carbon atoms RDKit 15 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.62 Shape complexity RDKit 0.62 Number of rotatable bonds SwissADME 10 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 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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