ContaminantDB: Tocophersolan

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 00:26:15 UTC

Update Date

2016-11-09 01:18:41 UTC

Accession Number

CHEM028406

Identification

Common Name

Tocophersolan

Class

Small Molecule

Description

Vitamin E supplement, antioxidant Tocofersolan (INN) or tocophersolan is a synthetic water-soluble version of vitamin E. Natural forms of vitamin E are fat soluble, but not water-soluble. Tocofersolan is polyethylene glycol derivative of -tocopherol that enables water solubility

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Tocofersolan	Kegg
(+)-alpha-Tocopheryl polyethylene glycol 1000 succinate	HMDB, MeSH
alpha-Tocopheryl polyethylene glycol 1000 succinate	HMDB
alpha-Tocopheryl polyethylene glycol succinate	HMDB, MeSH
Aquasol e TPGS liquid 77iu/ml	HMDB
D-alpha-Tocopheryl poly(ethylene glycol) 1000 succinate	HMDB
D-alpha-Tocopheryl poly(ethylene glycol)1000 succinate	HMDB
Tocofersolan, inn	HMDB
Tocofersolano	HMDB
Tocofersolanum	HMDB
Tocophersolan, usan	HMDB
Tocopheryl polyethylene glycol 1000 succinate	HMDB
TPGS	HMDB, MeSH
Vitamin e TPGS	HMDB
Tocophersolan, (2R-(2R(4R,8R*)))-isomer	MeSH
TPGS 2K	MeSH
Tocopherol poly(ethylene glycol) 2000 succinate	MeSH
Tocopherol polyethylene glycol succinate	MeSH
Vitamin e-TPGS	MeSH
alpha-D-Tocopherol poly(ethylene glycol) 2000 succinate	MeSH
Tocopheryl poly(ethylene glycol) 1000 succinate	MeSH
Vitamine e peg-1000-succinate	MeSH

Chemical Formula

C₃₅H₅₈O₆

Average Molecular Mass

574.831 g/mol

Monoisotopic Mass

574.423 g/mol

CAS Registry Number

30999-06-5

IUPAC Name

1-(2-hydroxyethyl) 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl butanedioate

Traditional Name

vitamin E-tpgs

SMILES

CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(=O)CCC(=O)OCCO)=C(C)C(C)=C2O1

InChI Identifier

InChI=1S/C35H58O6/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-20-35(8)21-19-30-29(7)33(27(5)28(6)34(30)41-35)40-32(38)18-17-31(37)39-23-22-36/h24-26,36H,9-23H2,1-8H3

InChI Key

AOBORMOPSGHCAX-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
Chromane
Benzopyran
1-benzopyran
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Benzenoid
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Primary alcohol
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.2e-05 g/L	ALOGPS
logP	8.01	ALOGPS
logP	9.7	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	15.1	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	166.48 m³·mol⁻¹	ChemAxon
Polarizability	70.84 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-08gs-9511550000-24d47a9d279b4113cfdf	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-01x0-7800795000-9d61c57deaa6c6d917f8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Tocophersolan,1TMS,#1" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-06u2-5421490000-9bd1fac29f21fd40c573	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ot-7931620000-4308a9790411de790fca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-9760520000-175f79daea3a80cc2136	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0200-2000390000-82dbdf40d4ca2c78a8c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-8301960000-2e40f5173d1dcc9f7b96	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01tc-5110900000-2d870865d4da2b99c5cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1100490000-cdff51e9ccfef48b9e6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-114m-9301120000-592d1a76199889b8c895	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-9111000000-188c8bb67aee242b4794	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01t9-1100290000-db1ebb4444c59011a297	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004s-5100940000-dc6546ad10949bb7da7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000610000-debfc0012bc60ca32a93	Spectrum