ChemFOnt: Showing chemical card for alpha-Tocopheryloxyacetic acid (CFc000227777)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:53:07 UTC

Chemfont ID

CFc000227777

Molecule Identification

Common Name

alpha-Tocopheryloxyacetic acid

Definition

alpha-Tocopheryloxyacetic acid, also known as a-tocopheryloxyacetate, belongs to the class of organic compounds known as vitamin e compounds. These are a group of fat-soluble compounds containing or derived either from a tocopherol or a tocotrienol skeleton. Based on a literature review very few articles have been published on alpha-Tocopheryloxyacetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
a-Tocopheryloxyacetate	Generator
a-Tocopheryloxyacetic acid	Generator
alpha-Tocopheryloxyacetate	Generator
Α-tocopheryloxyacetate	Generator
Α-tocopheryloxyacetic acid	Generator

Chemical Formula

C₃₁H₅₂O₄

Average Molecular Weight

488.753

Monoisotopic Molecular Weight

488.386560154

IUPAC Name

2-{[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}acetic acid

Traditional Name

{[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-yl]oxy}acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OCC(O)=O)=C(C)C(C)=C2O1

InChI Identifier

InChI=1S/C31H52O4/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-31(8)19-17-27-26(7)29(34-20-28(32)33)24(5)25(6)30(27)35-31/h21-23H,9-20H2,1-8H3,(H,32,33)

InChI Key

LCFWOFKPFDWYLR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vitamin e compounds. These are a group of fat-soluble compounds containing or derived either from a tocopherol or a tocotrienol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Vitamin E compounds

Alternative Parents

Substituents

Diterpenoid
Phenoxyacetate
Chromane
Benzopyran
1-benzopyran
Phenol ether
Alkyl aryl ether
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	8.0e-06 g/L	ALOGPS
logP	7.97	ALOGPS
logP	10.13	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Acidic)	3.68	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	145.94 m³·mol⁻¹	ChemAxon
Polarizability	61.44 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0248242

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8382061

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10206564

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for alpha-Tocopheryloxyacetic acid (CFc000227777)

MOL for CFc000227777 (alpha-Tocopheryloxyacetic acid)

3D MOL for CFc000227777 (alpha-Tocopheryloxyacetic acid)

3D SDF for CFc000227777 (alpha-Tocopheryloxyacetic acid)

3D-SDF for CFc000227777 (alpha-Tocopheryloxyacetic acid)

PDB for CFc000227777 (alpha-Tocopheryloxyacetic acid)

3D PDB for CFc000227777 (alpha-Tocopheryloxyacetic acid)

SMILES for CFc000227777 (alpha-Tocopheryloxyacetic acid)

INCHI for CFc000227777 (alpha-Tocopheryloxyacetic acid)

Structure for CFc000227777 (alpha-Tocopheryloxyacetic acid)

3D Structure for CFc000227777 (alpha-Tocopheryloxyacetic acid)