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COCONUT Compound

oleic acid

CNP0142072.1 · C18H34O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Nameoleic acid
IUPAC Name(Z)-octadec-9-enoic acid
COCONUT IDCNP0142072.1
CAS112-80-1, 99148-48-8, CAS-112-80-1
InChIKeyZQPPMHVWECSIRJ-KTKRTIGZSA-N
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
SMILESCCCCCCCC/C=C\CCCCCCCC(=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

Centella asiatica as “Centella asiatica” in COCONUT
Lagerstroemia speciosa as “Lagerstroemia speciosa” in COCONUT
Papaver somniferum as “Papaver somniferum” in COCONUT
Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Withania somnifera as “Withania somnifera” in COCONUT
Acorus calamus as “Acorus calamus” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Origanum vulgare as “Origanum vulgare” in COCONUT
Plantago ovata as “Plantago ovata” in COCONUT
Vitex negundo as “Vitex negundo” in COCONUT
Terminalia chebula as “Terminalia chebula” in COCONUT
Cassia angustifolia as “Senna alexandrina” in COCONUT
Nepeta cataria as “Nepeta cataria” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (415)

  1. 10.1002/(SICI)1097-0045(199605)28:5<300::AID-PROS5>3.0.CO;2-F
  2. 10.1002/(SICI)1099-1573(199906)13:4<329::AID-PTR458>3.0.CO;2-U
  3. 10.1002/1099-1565(200011/12)11:6<345::AID-PCA540>3.0.CO;2-T
  4. 10.1002/CBER.18740070217
  5. 10.1002/CHIN.199517179
  6. 10.1002/EJLT.200900231
  7. 10.1002/EJLT.201000080
  8. 10.1002/EJLT.201000369
  9. 10.1002/EJLT.201100207
  10. 10.1002/FEDR.19991100112
  11. 10.1002/FEDR.4921100112
  12. 10.1002/FFJ.1187
  13. 10.1002/FFJ.2730080506
  14. 10.1002/JCCS.199500076
  15. 10.1002/JCCS.200100154
  16. 10.1002/JCTB.280450207
  17. 10.1002/JHRC.1240090210
  18. 10.1002/JPS.2600570840
  19. 10.1002/JSFA.2731
  20. 10.1002/JSFA.2740390303
  21. 10.1002/JSFA.2740430111
  22. 10.1002/JSFA.2740470213
  23. 10.1002/JSFA.2740580123
  24. 10.1002/JSFA.2740580219
  25. 10.1002/JSFA.2740600217
  26. 10.1002/JSFA.2740630116
  27. 10.1002/JSSC.200900378
  28. 10.1002/LIPI.19820841009
  29. 10.1002/LIPI.19830850506
  30. 10.1002/LIPI.19840860106
  31. 10.1002/LIPI.19850870310
  32. 10.1002/LIPI.19850870507
  33. 10.1002/LIPI.19860880305
  34. 10.1002/LIPI.19860880806
  35. 10.1002/LIPI.19870890308
  36. 10.1002/LIPI.19920940206
  37. 10.1002/LIPI.2700971106
  38. 10.1002/PTR.1527
  39. 10.1002/PTR.2650030406
  40. 10.1006/JFCA.2000.0968

Showing 40 of 415. See all references on COCONUT.

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.