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COCONUT Compound

CNP0264980.1

CNP0264980.1 · C18H34O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0264980.1
CAS593-39-5
InChIKeyCNVZJPUDSLNTQU-SEYXRHQNSA-N
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-
SMILESCCCCCCCCCCC/C=C\CCCCC(=O)O

Properties

Molecular FormulaC18H34O2
Molecular Weight282.47
Exact Mass282.25588
Log P (ALogP)6.11
TPSA37.30
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds15
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.29
NP-likeness0.87

Classification

NP PathwayFatty acids
NP SuperclassFatty Acids and Conjugates
NP ClassUnsaturated fatty acids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Nepeta cataria as “Nepeta cataria” in COCONUT

References (27)

  1. 10.1002/LIPI.19850870809
  2. 10.1002/PCA.2800030603
  3. 10.1002/lipi.2700971104
  4. 10.1007/BF00563627
  5. 10.1007/BF00565786
  6. 10.1007/BF00567038
  7. 10.1007/BF00576098
  8. 10.1007/BF02536001
  9. 10.1007/BF02540408
  10. 10.1007/BF02660162
  11. 10.1007/S11745-001-0794-5
  12. 10.1016/0009-3084(91)90121-Q
  13. 10.1016/0031-9422(88)83101-7
  14. 10.1016/0031-9422(96)00223-3
  15. 10.1016/J.INDCROP.2012.04.060
  16. 10.1016/J.PHYTOCHEM.2004.08.007
  17. 10.1016/S0031-9422(00)90351-0
  18. 10.1021/JF030313O
  19. 10.1021/NP50039A032
  20. 10.1036/1097-8542.252900
  21. 10.1039/JR9520004684
  22. 10.1079/9781845934057.0227
  23. 10.1248/YAKUSHI1947.114.5_342
  24. 10.2307/30047228
  25. 10.3109/13880208509070678
  26. 10.3109/13880209309082915
  27. 10.5040/9781350363595.ART-706

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.