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COCONUT Compound

GAMA-TOCOPHEROL

CNP0145131.4 · C28H48O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameGAMA-TOCOPHEROL
IUPAC Name(2~{S})-2,7,8-trimethyl-2-[(4~{S},8~{R})-4,8,12-trimethyltridecyl]chroman-6-ol
COCONUT IDCNP0145131.4
InChIKeyQUEDXNHFTDJVIY-WENCSYSZSA-N
InChIInChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22+,28+/m1/s1
SMILESCC1=C(O)C=C2CC[C@](C)(CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)OC2=C1C

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-likeness1.57

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 L.” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare L.” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis L.” in COCONUT
Oryza sativa as “Oryza sativa L.” in COCONUT

References (2)

  1. 10.1016/J.PHYTOCHEM.2008.05.008
  2. 10.1021/JF049214G

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.