Showing Compound alpha-Tocopherol succinate (FDB011788)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:50 UTC

Update date

2015-07-20 22:43:22 UTC

Primary ID

FDB011788

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

alpha-Tocopherol succinate

Description

alpha-Tocopherol succinate, also known as a-tocopherol succinic acid, 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 a significant number of articles have been published on alpha-Tocopherol succinate.

CAS Number

4345-03-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ol	MeSH
4-oxo-4-{[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}butanoate	Generator
a-Tocopherol succinate	Generator
a-Tocopherol succinic acid	Generator
Acetate, tocopherol	MeSH
alpha Tocopherol	MeSH
alpha Tocopherol acetate	MeSH
alpha Tocopherol hemisuccinate	MeSH
alpha Tocopherol succinate	MeSH
alpha Tocopheryl calcium succinate	MeSH

Showing 1 to 10 of 43 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.2e-05 g/L	ALOGPS
logP	7.96	ALOGPS
logP	10.24	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	4	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	155.42 m³·mol⁻¹	ChemAxon
Polarizability	65.61 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

Chemical Formula

C33H54O5

IUPAC name

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

InChI Identifier

InChI=1S/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)

InChI Key

IELOKBJPULMYRW-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

530.7789

Monoisotopic Molecular Weight

530.397124838

Classification

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
Carboxylic acid
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Subcellular:

Source:

Biological:

Animal

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Biological role:

Industrial application:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 74.67%; H 10.25%; O 15.07%	DFC
Melting Point	Mp 76-77°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	alpha-Tocopherol succinate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00e9-8923620000-f5d7a087340c897d886d	Spectrum
Predicted GC-MS	alpha-Tocopherol succinate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000j-7620790000-52e483391a4a4f4045bd	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03e9-2240790000-09270d258f9c804231fa	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0i0s-7890710000-eb27fff4a8e7cc62aba5	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-5790100000-7d88bb87fa5a454ecbd3	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1010590000-c156b2c334e88370dc7c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-4220940000-82783e2361a9dc288712	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-7221900000-e65dc09f76b670a4ca40	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1000590000-4e3178d50a39f255b961	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00bi-3010910000-e0138e430633158060a4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9010310000-dbe1e3608ef3667ce5a7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-1002590000-319ebe5107b59c84a7c4	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05nr-9005000000-d99e1f878f8a766c46f4	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-9323000000-20a84e2a804097d2c889	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

376407

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

425400

Pubchem Substance ID

Not Available

ChEBI ID

22470

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33685

CRC / DFC (Dictionary of Food Compounds) ID

BDR14-R:GZF76-E

EAFUS ID

138

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound alpha-Tocopherol succinate (FDB011788)

Structure for FDB011788 (alpha-Tocopherol succinate)