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COCONUT Compound

RICINOLEIC ACID

CNP0311322.2 · C18H34O3 · View on COCONUT ↗

2D Structure

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Identifiers

NameRICINOLEIC ACID
IUPAC Name(~{Z},12~{R})-12-hydroxyoctadec-9-enoic acid
COCONUT IDCNP0311322.2
CAS141-22-0
InChIKeyWBHHMMIMDMUBKC-QJWNTBNXSA-N
InChIInChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O

Properties

Molecular FormulaC18H34O3
Molecular Weight298.47
Exact Mass298.25079
Log P (ALogP)5.08
TPSA57.53
H-Bond Donors / Acceptors2 / 2
Rotatable Bonds15
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.33
NP-likeness1.61

Classification

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

Reported in GR-MAPs Plants

Catharanthus roseus as “Catharanthus roseus” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT

References (15)

  1. 10.1002/JCTB.5000620406
  2. 10.1002/JSFA.2740470213
  3. 10.1002/JSFA.2740580219
  4. 10.1007/BF00574728
  5. 10.1007/BF01950045
  6. 10.1007/BF02531183
  7. 10.1007/BF02636191
  8. 10.1007/BF02657547
  9. 10.1007/BF02660163
  10. 10.1007/BF02899445
  11. 10.1016/J.CHEMPHYSLIP.2007.11.003
  12. 10.1016/S0031-9422(00)89578-3
  13. 10.1016/S0031-9422(00)97374-6
  14. 10.1021/JO01056A031
  15. 10.1042/BJ2800507

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.