|
Menu

COCONUT Compound

Valeric acid

CNP0144818.0 · C5H10O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameValeric acid
IUPAC Namepentanoic acid
COCONUT IDCNP0144818.0
CAS109-52-4, 64118-37-2, 67291-18-3
InChIKeyNQPDZGIKBAWPEJ-UHFFFAOYSA-N
InChIInChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
SMILESCCCCC(=O)O

Properties

Molecular FormulaC5H10O2
Molecular Weight102.13
Exact Mass102.06808
Log P (ALogP)1.26
TPSA37.30
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.58
NP-likeness0.56

Classification

NP PathwayFatty acids
NP SuperclassFatty Acids and Conjugates
NP ClassBranched fatty acids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassFatty Acyls
Chemical SubclassFatty acids and conjugates

Reported in GR-MAPs Plants

Pelargonium graveolens as “Pelargonium graveolens” in COCONUT
Nicotiana tabacum as “Nicotiana tabacum” in COCONUT

References (38)

  1. 10.1002/FFJ.2730010103
  2. 10.1002/FFJ.2730100408
  3. 10.1007/BF00568252
  4. 10.1007/BF00568367
  5. 10.1007/BF00630623
  6. 10.1007/BF00988429
  7. 10.1007/S11306-015-0840-5
  8. 10.1016/J.CHROMA.2004.03.057
  9. 10.1016/J.FOODCHEM.2004.05.018
  10. 10.1016/J.FOODCHEM.2019.125649
  11. 10.1016/J.IJFOODMICRO.2013.03.002
  12. 10.1016/J.JFCA.2018.09.004
  13. 10.1016/J.NEUROPHARM.2008.06.013
  14. 10.1016/J.TALANTA.2012.06.052
  15. 10.1016/S0021-9673(01)93725-2
  16. 10.1016/j.foodchem.2004.05.018
  17. 10.1021/JF60197A010
  18. 10.1021/JF60199A018
  19. 10.1021/JF60209A051
  20. 10.1021/JF60227A034
  21. 10.1021/JF9911850
  22. 10.1021/NP50041A038
  23. 10.1021/NP700751B
  24. 10.1021/jf101029a
  25. 10.1023/A:1015205716921
  26. 10.1038/ki.2011.30
  27. 10.1080/10412905.1992.9698080
  28. 10.1080/10412905.1994.9699345
  29. 10.1080/10412905.1995.9698528
  30. 10.1080/10412905.1999.9701065
  31. 10.1080/10412905.1999.9701152
  32. 10.1093/pcp/pcn183
  33. 10.1271/BBB1961.48.2843
  34. 10.1271/NOGEIKAGAKU1924.61.1119
  35. 10.1371/journal.pone.0018471
  36. 10.3109/13880209109082876
  37. 10.3136/FSTR.7.200
  38. 10.3389/FMOLB.2018.00096

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.