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COCONUT Compound

BETA-TOCOPHEROL

CNP0242100.1 · C28H48O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameBETA-TOCOPHEROL
IUPAC Name(2~{R})-2,5,8-trimethyl-2-[(4~{R},8~{R})-4,8,12-trimethyltridecyl]chroman-6-ol
COCONUT IDCNP0242100.1
CAS16698-35-4, 148-03-8, 48223-98-9
InChIKeyWGVKWNUPNGFDFJ-DQCZWYHMSA-N
InChIInChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1
SMILESCC1=CC(O)=C(C)C2=C1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2

Properties

Molecular FormulaC28H48O2
Molecular Weight416.69
Exact Mass416.36543
Log P (ALogP)8.53
TPSA29.46
H-Bond Donors / Acceptors1 / 2
Rotatable Bonds12
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.37
NP-likeness1.61

Classification

NP PathwayTerpenoids
NP SuperclassMeroterpenoids
NP ClassPrenyl quinone meroterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassQuinone and hydroquinone lipids

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana Tabacum; Nicotiana tabacum L.” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Foeniculum vulgare as “Foeniculum Vulgare; Foeniculum vulgare L.” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Rosmarinus officinalis as “Rosmarinus Officinalis; Rosmarinus officinalis L.” in COCONUT
Origanum vulgare as “Origanum vulgare” in COCONUT
Oryza sativa as “Oryza Sativa; Oryza sativa L.” in COCONUT

References (41)

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  2. 10.1002/CHIN.200416160
  3. 10.1002/CHIN.200603175
  4. 10.1002/EJLT.201000369
  5. 10.1002/JSFA.2740600113
  6. 10.1007/978-1-59259-887-8_10
  7. 10.1007/BF01201582
  8. 10.1007/BF02545312
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  16. 10.1016/J.JFCA.2005.08.001
  17. 10.1016/J.JFMA.2013.08.003
  18. 10.1016/J.SUPFLU.2015.03.016
  19. 10.1016/S0031-9422(00)00118-7
  20. 10.1016/S0031-9422(00)00250-8
  21. 10.1016/j.foodres.2018.12.046
  22. 10.1021/ACS.JAFC.6B01323
  23. 10.1021/JF00109A010
  24. 10.1021/JF050342U
  25. 10.1021/JF950732O
  26. 10.1021/jf071801p
  27. 10.1038/NBT.2488
  28. 10.1038/S41467-019-11933-Z
  29. 10.1038/s41598-022-14381-w
  30. 10.1046/J.1467-2494.2000.00034.X
  31. 10.1080/14786419.2014.883396
  32. 10.1111/j.1753-4887.2012.00478.x
  33. 10.1155/2022/4181656
  34. 10.1248/CPB.33.3834
  35. 10.1248/CPB.51.1311
  36. 10.1248/CPB.53.1037
  37. 10.1515/znc-2016-0003
  38. 10.3109/09637489609031878
  39. 10.3109/10915819309140647
  40. 10.3136/NSKKK.48.606

Showing 40 of 41. 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.