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COCONUT Compound

(2R)-2,3-dihydroxypropyl icosanoate

CNP0241039.2 · C23H46O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name(2R)-2,3-dihydroxypropyl icosanoate
IUPAC Name[(2~{R})-2,3-dihydroxypropyl] icosanoate
COCONUT IDCNP0241039.2
InChIKeyUMEKPPOFCOUEDT-JOCHJYFZSA-N
InChIInChI=1S/C23H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h22,24-25H,2-21H2,1H3/t22-/m1/s1
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO

Properties

Molecular FormulaC23H46O4
Molecular Weight386.62
Exact Mass386.33961
Log P (ALogP)5.92
TPSA66.76
H-Bond Donors / Acceptors2 / 4
Rotatable Bonds21
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.19
NP-likeness0.60

Classification

NP PathwayFatty acids
NP SuperclassGlycerolipids
NP ClassMonoacylglycerols
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassGlycerolipids
Chemical SubclassMonoradylglycerols

Reported in GR-MAPs Plants

Oryza sativa as “Oryza sativa” in COCONUT

References (4)

  1. 10.1016/J.BMCL.2010.10.058
  2. 10.1016/S0031-9422(03)00021-9
  3. 10.1021/JO00319A011
  4. 10.3390/MOLECULES16031917

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.