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COCONUT Compound

81203-57-8

CNP0228485.1 · C17H24O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name81203-57-8
IUPAC Name(3~{S},9~{Z})-heptadeca-1,9-dien-4,6-diyn-3-ol
COCONUT IDCNP0228485.1
InChIKeyUGJAEDFOKNAMQD-MQNTZWLQSA-N
InChIInChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m0/s1
SMILESC=C[C@H](O)C#CC#CC/C=C\CCCCCCC

Properties

Molecular FormulaC17H24O
Molecular Weight244.38
Exact Mass244.18272
Log P (ALogP)3.85
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds8
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.39
NP-likeness2.96

Classification

NP PathwayFatty acids
NP SuperclassFatty Acids and Conjugates
NP Class
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassFatty Acyls
Chemical SubclassFatty alcohols

Reported in GR-MAPs Plants

Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Daucus carota as “Daucus carota; Daucus carota subsp. sativus (Hoffm.) Schuebl. & G. Martens” in COCONUT

References (23)

  1. 10.1002/9780470744307.gat218
  2. 10.1002/ARDP.19773100403
  3. 10.1002/CBER.19681010221
  4. 10.1002/CBER.19681010405
  5. 10.1002/food.19880321030
  6. 10.1002/jsfa.1442
  7. 10.1016/0031-9422(80)80214-7
  8. 10.1016/0031-9422(89)80223-7
  9. 10.1016/0031-9422(92)83652-F
  10. 10.1016/S0031-9422(00)85517-X
  11. 10.1016/j.jpba.2006.01.057
  12. 10.1016/s0040-4020(01)83330-5
  13. 10.1021/JF034085+
  14. 10.1021/NP030015L
  15. 10.1021/NP960224O
  16. 10.1021/NP970182J
  17. 10.1021/np50099a022
  18. 10.1021/np960224o
  19. 10.1021/np970182j
  20. 10.1055/S-2006-957763
  21. 10.1248/CPB.47.96
  22. 10.1248/CPB.50.115
  23. 10.1515/ZNB-1987-1018

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.