Secondary metabolite: Antroquinonol M Summary Molecular formula: C23H34O3
SMILES: COC1=CC(=O)[C@@H]([C@H](C1=O)C)C/C=C(/CC/C=C(/CCC=C(C)C)C)C InChI: InChI=1S/C23H34O3/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-20-19(5)23(25)22(26-6)15-21(20)24/h9,11,13,15,19-20H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+/t19-,20-/m1/s1 InChIKey: MQWLNAQNEHEDLL-ICPKUUEUSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Diterpenoids
Synonymous chemical names: antroquinonol m
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 358.52 Log P RDKit 5.73 Topological polar surface area (Å2 ) RDKit 43.37 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 0 Number of carbon atoms RDKit 23 Number of heavy atoms RDKit 26 Number of heteroatoms RDKit 3 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 2 Stereochemical complexity RDKit 0.09 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 10 Number of sp3 hybridized carbon atoms RDKit 13 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.57 Shape complexity RDKit 0.57 Number of rotatable bonds SwissADME 9 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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