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COCONUT Compound

1-Nonacosanol

CNP0348599.0 · C29H60O · View on COCONUT ↗

2D Structure

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Identifiers

Name1-Nonacosanol
IUPAC Namenonacosan-1-ol
COCONUT IDCNP0348599.0
CAS6624-76-6
InChIKeyPKBSGDQYUYBUDY-UHFFFAOYSA-N
InChIInChI=1S/C29H60O/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/h30H,2-29H2,1H3
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

Properties

Molecular FormulaC29H60O
Molecular Weight424.80
Exact Mass424.46442
Log P (ALogP)10.53
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds27
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.13
NP-likeness0.25

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

Artemisia annua as “Artemisia annua; Artemisia annua L.” in COCONUT

References (16)

  1. 10.1007/978-81-322-3912-3_507
  2. 10.1007/S00217-004-0943-0
  3. 10.1007/S10600-006-0086-6
  4. 10.1016/0031-9422(93)85036-Q
  5. 10.1016/0031-9422(93)85036-q
  6. 10.1016/0031-9422(96)00241-5
  7. 10.1016/0168-9452(91)90230-6
  8. 10.1016/S0021-9673(96)01091-6
  9. 10.1016/S0031-9422(00)86539-5
  10. 10.1055/S-0028-1097541
  11. 10.1055/S-0028-1097595
  12. 10.1515/ZNB-2000-0116
  13. 10.26459/JNS.V116I2.3763
  14. 10.3390/molecules27020483
  15. 10.4268/CJCMM20142423
  16. 10.7717/PEERJ.4998/FIG-8

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.