Secondary metabolite: Antroquinonol W Summary Molecular formula: C24H40O5
SMILES: OCC(CCCC(=CCCC(=CC[C@@H]1[C@@H](C)C(=O)C(=C([C@@H]1O)OC)OC)C)C)C InChI: InChI=1S/C24H40O5/c1-16(10-8-12-18(3)15-25)9-7-11-17(2)13-14-20-19(4)21(26)23(28-5)24(29-6)22(20)27/h9,13,18-20,22,25,27H,7-8,10-12,14-15H2,1-6H3/t18?,19-,20-,22-/m1/s1 InChIKey: ZUKZELAIKKOIBV-SRNQMFCMSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Diterpenoids
Synonymous chemical names: antroquinonol w
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 408.58 Log P RDKit 4.55 Topological polar surface area (Å2 ) RDKit 75.99 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 24 Number of heavy atoms RDKit 29 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 4 Stereochemical complexity RDKit 0.17 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 17 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.71 Shape complexity RDKit 0.71 Number of rotatable bonds SwissADME 12 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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