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COCONUT Compound

choline

CNP0161849.0 · [C5H14NO]+ · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namecholine
IUPAC Name2-hydroxyethyl(trimethyl)ammonium
COCONUT IDCNP0161849.0
CAS62-49-7
InChIKeyOEYIOHPDSNJKLS-UHFFFAOYSA-N
InChIInChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
SMILESC[N+](C)(C)CCO

Properties

Molecular Formula[C5H14NO]+
Molecular Weight104.17
Exact Mass104.10699
Log P (ALogP)-0.32
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.48
NP-likeness1.44

Classification

NP PathwayFatty acids
NP Superclass
NP Class
Chemical SuperclassOrganic nitrogen compounds
Chemical ClassOrganonitrogen compounds
Chemical SubclassQuaternary ammonium salts

Reported in GR-MAPs Plants

Catharanthus roseus as “Catharanthus roseus” in COCONUT
Papaver somniferum as “Papaver somniferum” in COCONUT
Ocimum basilicum as “Ocimum basilicum” in COCONUT
Gymnema sylvester as “Gymnema sylvestre” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Withania somnifera as “Withania somnifera” in COCONUT
Matricaria chamomilla as “Chamomilla recutita; Matricaria chamomilla” 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
Mentha citrata as “Mentha aquatica var. citrata” in COCONUT
Tinospora cordifolia as “Tinospora cordifolia” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (72)

  1. 10.1002/CHIN.198125335
  2. 10.1002/PTR.2650010211
  3. 10.1007/978-3-540-71095-0_5966
  4. 10.1007/978-94-007-1088-7
  5. 10.1007/BF00269216
  6. 10.1007/BF00579081
  7. 10.1007/BF00713360
  8. 10.1007/BF02908196
  9. 10.1007/S00299-017-2236-7
  10. 10.1007/S11306-016-1051-4
  11. 10.1007/s11306-009-0178-y
  12. 10.1016/0031-9422(75)83057-3
  13. 10.1016/0031-9422(88)87029-8
  14. 10.1016/0031-9422(91)83194-P
  15. 10.1016/0031-9422(92)80349-J
  16. 10.1016/0031-9422(95)00731-8
  17. 10.1016/0305-1978(92)90050-N
  18. 10.1016/0378-8741(88)90011-6
  19. 10.1016/J.ENVINT.2009.12.006
  20. 10.1016/J.FEBSLET.2004.04.015
  21. 10.1016/J.FEBSLET.2004.04.039
  22. 10.1016/J.FOODCHEM.2019.125649
  23. 10.1016/J.FOODRES.2017.10.005
  24. 10.1016/J.PHYMED.2014.07.012
  25. 10.1016/S0031-9422(00)84461-1
  26. 10.1016/S0031-9422(00)91211-1
  27. 10.1016/S0031-9422(96)00669-3
  28. 10.1016/j.foodres.2017.10.005
  29. 10.1016/j.jchromb.2008.05.001
  30. 10.1021/AC2001109
  31. 10.1021/CB3004226
  32. 10.1021/JF00066A046
  33. 10.1021/JF60200A008
  34. 10.1021/NP50008A001
  35. 10.1021/NP50008A005
  36. 10.1021/NP50023A005
  37. 10.1021/NP50023A007
  38. 10.1021/NP50052A040
  39. 10.1021/NP800769G
  40. 10.1038/MSB.2011.65

Showing 40 of 72. 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.