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COCONUT Compound

1-Triacontanol

CNP0150741.0 · C30H62O · View on COCONUT ↗

2D Structure

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Identifiers

Name1-Triacontanol
IUPAC Nametriacontan-1-ol
COCONUT IDCNP0150741.0
CAS593-50-0, 28351-05-5
InChIKeyREZQBEBOWJAQKS-UHFFFAOYSA-N
InChIInChI=1S/C30H62O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h31H,2-30H2,1H3
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

Properties

Molecular FormulaC30H62O
Molecular Weight438.83
Exact Mass438.48007
Log P (ALogP)10.92
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds28
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.12
NP-likeness0.24

Classification

NP PathwayFatty acids
NP SuperclassFatty acyls
NP ClassFatty alcohols
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassFatty Acyls
Chemical SubclassFatty alcohols

Reported in GR-MAPs Plants

Mucuna pruriens as “Mucuna pruriens var. utilis” in COCONUT
Styrax officinale as “Styrax officinalis” in COCONUT

References (104)

  1. 10.1002/1099-1565(200011/12)11:6<345::AID-PCA540>3.0.CO;2-T
  2. 10.1002/CJOC.19860040110
  3. 10.1002/HLCA.19420250402
  4. 10.1002/HLCA.200390259
  5. 10.1002/HLCA.200900201
  6. 10.1002/JCCS.200400211
  7. 10.1002/JCCS.200700071
  8. 10.1002/JPS.2600551130
  9. 10.1002/JPS.2600620945
  10. 10.1002/JSFA.2740430305
  11. 10.1002/MRC.1550
  12. 10.1006/BIOO.1993.1007
  13. 10.1007/BF02238348
  14. 10.1007/S00217-004-0943-0
  15. 10.1007/S10600-005-0133-8
  16. 10.1007/S10600-005-0207-7
  17. 10.1007/S10600-006-0193-4
  18. 10.1007/S10600-011-9801-Z
  19. 10.1007/S10600-011-9966-5
  20. 10.1007/S10600-014-1113-7
  21. 10.1016/0031-9422(83)85058-4
  22. 10.1016/0031-9422(86)80034-6
  23. 10.1016/0031-9422(88)80157-2
  24. 10.1016/0031-9422(89)80275-4
  25. 10.1016/0031-9422(90)85365-M
  26. 10.1016/0031-9422(90)85365-m
  27. 10.1016/0031-9422(91)80015-S
  28. 10.1016/0031-9422(91)85309-N
  29. 10.1016/0031-9422(93)85036-Q
  30. 10.1016/0031-9422(93)85192-T
  31. 10.1016/0031-9422(93)85412-K
  32. 10.1016/0031-9422(94)00935-M
  33. 10.1016/0031-9422(96)00241-5
  34. 10.1016/0031-9422(96)86994-9
  35. 10.1016/0040-4020(79)85042-5
  36. 10.1016/0378-8741(82)90058-7
  37. 10.1016/0378-8741(85)90026-1
  38. 10.1016/J.BSE.2007.11.006
  39. 10.1016/J.JICS.2021.100253
  40. 10.1016/J.PHYTOL.2013.11.005

Showing 40 of 104. 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.