precursor

Showing entry for alpha-Tocopherol

Identification

PhytoHub ID
PHUB001872
Name
alpha-Tocopherol
Systematic Name
Not Available
Synonyms
  • (+)-α-tocopherol
  • Vitamin E
CAS Number
59-02-9
Average Mass
430.717
Monoisotopic Mass
430.38108085
Chemical Formula
C29H50O2
IUPAC Name
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol
InChI Key
GVJHHUAWPYXKBD-IEOSBIPESA-N
InChI Identifier
InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
SMILES
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.04e-06 g/l
LogS (ALOGPS)
-7.79
LogP (ALOGPS)
8.84
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
12
Polar Surface Area
29.46
Refractivity
135.37409999999997
Polarizability
56.19305231006505
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.852614901775799
pKa (strongest acidic)
10.802178125613777
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

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

Back