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COCONUT Compound

Methyl arachidate

CNP0338508.0 · C21H42O2 · View on COCONUT ↗

2D Structure

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Identifiers

NameMethyl arachidate
IUPAC Namemethyl icosanoate
COCONUT IDCNP0338508.0
CAS1120-28-1
InChIKeyQGBRLVONZXHAKJ-UHFFFAOYSA-N
InChIInChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h3-20H2,1-2H3
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC

Properties

Molecular FormulaC21H42O2
Molecular Weight326.56
Exact Mass326.31848
Log P (ALogP)7.20
TPSA26.30
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds18
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.20
NP-likeness0.21

Classification

NP PathwayFatty acids
NP SuperclassFatty esters
NP ClassWax monoesters
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassFatty Acyls
Chemical SubclassFatty acid esters

Reported in GR-MAPs Plants

Andrographis paniculata as “Andrographis paniculata” in COCONUT

References (12)

  1. 10.1007/BF01952609
  2. 10.1007/BF02536024
  3. 10.1007/S10565-006-0033-0
  4. 10.1016/J.PHYTOCHEM.2005.10.012
  5. 10.1016/J.PHYTOL.2014.03.007
  6. 10.1016/S0031-9422(00)81318-7
  7. 10.1055/S-2006-957420
  8. 10.1055/S-2006-957460
  9. 10.1080/10412905.1991.9697932
  10. 10.1080/1478641042000301711
  11. 10.1186/2193-1801-3-253
  12. 10.1271/BBB.57.1350

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.