Secondary metabolite: Antroquinonol Q Summary Molecular formula: C26H40O7
SMILES: OCC(=C[C@H](CC(=CCCC(=CC[C@@H]1[C@@H](C)C(=O)C(=C([C@@H]1OC(=O)C)OC)OC)C)C)O)C InChI: InChI=1S/C26H40O7/c1-16(9-8-10-17(2)13-21(29)14-18(3)15-27)11-12-22-19(4)23(30)25(31-6)26(32-7)24(22)33-20(5)28/h10-11,14,19,21-22,24,27,29H,8-9,12-13,15H2,1-7H3/t19-,21+,22-,24-/m1/s1 InChIKey: MQJJTTDUYLCOJW-NQRVTCLYSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Diterpenoids
Synonymous chemical names: antroquinonol q
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 464.6 Log P RDKit 4.01 Topological polar surface area (Å2 ) RDKit 102.29 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 26 Number of heavy atoms RDKit 33 Number of heteroatoms RDKit 7 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 4 Stereochemical complexity RDKit 0.15 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 10 Number of sp3 hybridized carbon atoms RDKit 16 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.62 Shape complexity RDKit 0.62 Number of rotatable bonds SwissADME 13 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
TOP