precursor

Showing entry for gamma-Tocopherol

Identification

PhytoHub ID
PHUB001883
Name
gamma-Tocopherol
Systematic Name
Not Available
Synonyms
  • 7,8-dimethyltocol
CAS Number
54-28-4
Average Mass
416.69
Monoisotopic Mass
416.365430786
Chemical Formula
C28H48O2
IUPAC Name
(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol
InChI Key
QUEDXNHFTDJVIY-DQCZWYHMSA-N
InChI Identifier
InChI=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
SMILES
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=CC(O)=C(C)C(C)=C2O1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.37e-06 g/l
LogS (ALOGPS)
-7.75
LogP (ALOGPS)
8.81
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
12
Polar Surface Area
29.46
Refractivity
130.33289999999997
Polarizability
54.240910388261575
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.852416276824041
pKa (strongest acidic)
10.470460494566392
Number of Rings
2
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Not Available
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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