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COCONUT Compound

OCTACOSANOIC ACID

CNP0273906.0 · C28H56O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameOCTACOSANOIC ACID
IUPAC Nameoctacosanoic acid
COCONUT IDCNP0273906.0
CAS506-48-9
InChIKeyUTOPWMOLSKOLTQ-UHFFFAOYSA-N
InChIInChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

Properties

Molecular FormulaC28H56O2
Molecular Weight424.75
Exact Mass424.42803
Log P (ALogP)10.23
TPSA37.30
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds26
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.14
NP-likeness0.23

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

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Terminalia chebula as “Terminalia chebula” in COCONUT

References (38)

  1. 10.1002/CJOC.19910090207
  2. 10.1007/BF00574222
  3. 10.1007/BF02660305
  4. 10.1007/S10600-007-0071-8
  5. 10.1007/S10600-010-9521-9
  6. 10.1007/S10600-017-2124-Y
  7. 10.1007/S40278-014-1868-4
  8. 10.1016/0031-9422(83)85034-1
  9. 10.1016/0031-9422(93)85036-Q
  10. 10.1016/0031-9422(96)00241-5
  11. 10.1016/J.BSE.2005.07.017
  12. 10.1016/J.FITOTE.2005.08.020
  13. 10.1016/S0031-9422(00)85500-4
  14. 10.1016/S0031-9422(00)86478-X
  15. 10.1016/S0031-9422(00)86539-5
  16. 10.1016/S0031-9422(00)90054-2
  17. 10.1016/S0031-9422(98)00111-3
  18. 10.1016/S1875-5364(19)30114-1
  19. 10.1021/JF00069A012
  20. 10.1021/JO01064A066
  21. 10.1021/NP50042A023
  22. 10.1021/NP50070A010
  23. 10.1021/NP50073A043
  24. 10.1039/JR9620005194
  25. 10.1055/S-0036-1596440
  26. 10.1071/CH9640464
  27. 10.1080/10286020310001625076
  28. 10.1080/14786410903075457
  29. 10.1139/V86-081
  30. 10.1515/ZNB-2008-0318
  31. 10.1515/hf.2002.024
  32. 10.1590/1809-43921982123668
  33. 10.3389/FMICB.2018.01302
  34. 10.3389/fmicb.2018.01302
  35. 10.3390/molecules27020483
  36. 10.4103/0974-8490.112421
  37. 10.4268/CJCMM20111611
  38. 10.4268/CJCMM20141334

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.